Table for the 7,740 triples for predicate drugbank:description

Subject	Object
drug:'5'-O-(N-(L-Alanyl)-Sulfamoyl)Adenosine	" experimental This compound belongs to the purine nucleosides and analogues. These are compounds comprising a purine base attached to a sugar. Purine Nucleosides and Analogues Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Glycoamino Acids and Derivatives Alpha Amino Acid Amides Pentoses Purines and Purine Derivatives Aminopyrimidines and Derivatives N-substituted Imidazoles Primary Aromatic Amines Oxolanes Sulfuric Acid Amide Esters Tetrahydrofurans Organic Sulfites 1,2-Diols Secondary Alcohols Carboxylic Acid Amides Enolates Polyamines Ethers Monoalkylamines alpha-amino acid amide alpha-amino acid or derivative pentose monosaccharide purine imidazopyrimidine aminopyrimidine pyrimidine primary aromatic amine monosaccharide sulfuric acid amide ester n-substituted imidazole sulfuric acid derivative tetrahydrofuran imidazole azole organic sulfite oxolane carboxamide group 1,2-diol secondary alcohol carboxylic acid derivative ether enolate polyamine amine alcohol primary amine organonitrogen compound primary aliphatic amine logP -1.4 ALOGPS logS -2 ALOGPS Water Solubility 4.58e+00 g/l ALOGPS logP -3.9 ChemAxon IUPAC Name (2S)-2-amino-1-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]propan-1-one ChemAxon Traditional IUPAC Name (2S)-2-amino-1-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)propan-1-one ChemAxon Molecular Weight 417.398 ChemAxon Monoisotopic Weight 417.106666687 ChemAxon SMILES C[C@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N ChemAxon Molecular Formula C13H19N7O7S ChemAxon InChI InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6-,8-,9+,13+/m0/s1 ChemAxon InChIKey InChIKey=CWWYMWDIYBJVLP-KOMLLWLHSA-N ChemAxon Polar Surface Area (PSA) 217.8 ChemAxon Refractivity 92.14 ChemAxon Polarizability 38.21 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 12 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 2.75 ChemAxon pKa (strongest basic) 6.76 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936655 PubChem Substance 46509106 PDB A5A BE0000188 Bifunctional glutamate/proline--tRNA ligase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Bifunctional glutamate/proline--tRNA ligase Translation, ribosomal structure and biogenesis EPRS 1q41-q42 None 7.75 163028.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3418 GenAtlas EPRS GeneCards EPRS GenBank Gene Database X54326 GenBank Protein Database 31958 UniProtKB P07814 UniProt Accession SYEP_HUMAN EC 6.1.1.15 EC 6.1.1.17 Glutamate--tRNA ligase Prolyl-tRNA synthetase >Bifunctional aminoacyl-tRNA synthetase [Includes: Glutamyl-tRNA synthetase MEHTEIDHWLEFSATKLSSCDSFTSTINELNHCLSLRTYLVGNSLSLADLCVWATLKGNA AWQEQLKQKKAPVHVKRWFGFLEAQQAFQSVGTKWDVSTTKARVAPEKKQDVGKFVELPG AEMGKVTVRFPPEASGYLHIGHAKAALLNQHYQVNFKGKLIMRFDDTNPEKEKEDFEKVI LEDVAMLHIKPDQFTYTSDHFETIMKYAEKLIQEGKAYVDDTPAEQMKAEREQRIESKHR KNPIEKNLQMWEEMKKGSQFGHSCCLRAKIDMSSNNGCMRDPTLYRCKIQPHPRTGNKYN VYPTYDFACPIVDSIEGVTHALRTTEYHDRDEQFYWIIEALGIRKPYIWEYSRLNLNNTV LSKRKLTWFVNEGLVDGWDDPRFPTVRGVLRRGMTVEGLKQFIAAQGSSRSVVNMEWDKI WAFNKKVIDPVAPRYVALLKKEVIPVNVPEAQEEMKEVAKHPKNPEVGLKPVWYSPKVFI EGADAETFSEGEMVTFINWGNLNITKIHKNADGKIISLDAKFNLENKDYKKTTKVTWLAE TTHALPIPVICVTYEHLITKPVLGKDEDFKQYVNKNSKHEELMLGDPCLKDLKKGDIIQL QRRGFFICDQPYEPVSPYSCKEAPCVLIYIPDGHTKEMPTSGSKEKTKVEATKNETSAPF KERPTPSLNNNCTTSEDSLVLYNRVAVQGDVVRELKAKKAPKEDVDAAVKQLLSLKAEYK EKTGQEYKPGNPPAEIGQNISSNSSASILESKSLYDEVAAQGEVVRKLKAEKSPKAKINE AVECLLSLKAQYKEKTGKEYIPGQPPLSQSSDSSPTRNSEPAGLETPEAKVLFDKVASQG EVVRKLKTEKAPKDQVDIAVQELLQLKAQYKSLIGVEYKPVSATGAEDKDKKKKEKENKS EKQNKPQKQNDGQRKDPSKNQGGGLSSSGAGEGQGPKKQTRLGLEAKKEENLADWYSQVI TKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKT HVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVR WEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTE KEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNS WGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRR RLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTV AENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEID CEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY >4323 bp ATGGAACATACTGAGATTGATCACTGGTTGGAGTTCAGTGCTACAAAATTATCTTCATGT GATTCCTTTACTTCTACAATTAATGAACTCAATCATTGCCTGTCTCTGAGAACATACTTA GTTGGAAACTCCTTGAGTTTAGCAGATTTATGTGTTTGGGCCACCCTAAAAGGAAATGCT GCCTGGCAAGAACAGTTGAAACAGAAGAAAGCTCCAGTTCATGTAAAACGTTGGTTTGGC TTTCTTGAAGCCCAGCAGGCCTTCCAGTCAGTAGGTACCAAGTGGGATGTTTCAACAACC AAAGCTCGAGTGGCACCTGAGAAAAAGCAAGATGTTGGGAAATTTGTTGAGCTTCCAGGT GCGGAGATGGGAAAGGTTACCGTCAGATTTCCTCCAGAGGCCAGTGGTTACTTACACATT GGGCATGCAAAAGCTGCTCTTCTGAACCAGCACTACCAGGTTAACTTTAAAGGGAAACTG ATCATGAGATTTGATGACACAAATCCTGAAAAAGAAAAGGAAGATTTTGAGAAGGTTATC TTGGAAGATGTTGCAATGTTGCATATCAAACCAGATCAATTTACTTATACTTCGGATCAT TTTGAAACTATAATGAAGTATGCAGAGAAGCTAATTCAAGAAGGGAAGGCTTATGTGGAT GATACTCCTGCTGAACAGATGAAAGCAGAACGTGAGCAGAGGATAGAATCTAAACATAGA AAAAACCCTATTGAGAAGAATCTACAAATGTGGGAAGAAATGAAAAAAGGGAGCCAGTTT GGTCACTCCTGTTGTTTGCGAGCAAAAATTGACATGAGTAGTAACAATGGATGCATGAGA GATCCAACCCTTTATCGCTGCAAAATTCAACCACATCCAAGAACTGGAAATAAATACAAT GTTTATCCAACATATGATTTTGCCTGCCCCATAGTTGACAGCATCGAAGGTGTTACACAT GCCCTGAGAACAACAGAATACCATGACAGAGATGAGCAGTTTTACTGGATTATTGAAGCT TTAGGCATAAGAAAACCATATATTTGGGAATATAGTCGGCTAAATCTCAACAACACAGTG CTATCCAAAAGAAAACTCACATGGTTTGTCAATGAAGGACTAGTAGATGGATGGGATGAC CCAAGATTTCCTACGGTTCGTGGTGTACTGAGAAGAGGGATGACAGTTGAAGGACTGAAA CAGTTTATTGCTGCTCAGGGCTCCTCACGTTCAGTCGTGAACATGGAGTGGGACAAAATC TGGGCGTTTAACAAAAAGGTTATTGACCCAGTGGCTCCACGATATGTTGCATTACTGAAG AAAGAAGTGATCCCAGTGAATGTACCTGAAGCTCAGGAGGAGATGAAAGAAGTAGCCAAA CACCCAAAGAATCCTGAGGTTGGCTTGAAGCCTGTGTGGTATAGTCCCAAAGTTTTCATT GAAGGTGCTGATGCAGAGACTTTTTCGGAGGGTGAGATGGTTACATTTATAAATTGGGGC AACCTCAACATTACAAAAATACACAAAAATGCAGATGGAAAAATCATATCTCTTGATGCA AAGTTTAATTTGGAAAACAAAGACTACAAGAAAACCACTAAGGTCACTTGGCTTGCAGAG ACTACACATGCTCTTCCTATTCCAGTAATCTGTGTCACTTATGAGCACTTGATCACAAAG CCAGTGCTAGGAAAAGACGAGGACTTTAAGCAGTATGTCAACAAGAACAGTAAGCATGAA GAGCTAATGCTAGGGGATCCCTGCCTTAAGGATTTGAAAAAAGGAGATATTATACAACTC CAGAGAAGAGGATTCTTCATATGTGATCAACCTTATGAACCTGTTAGCCCATATAGTTGC AAGGAAGCCCCGTGTGTTTTGATATACATTCCTGATGGGCACACAAAGGAAATGCCAACA TCAGGGTCAAAGGAAAAGACCAAAGTAGAAGCCACAAAAAATGAGACCTCTGCTCCTTTT AAGGAAAGACCAACACCTTCTCTGAATAATAATTGTACTACATCTGAGGATTCCTTGGTC CTTTACAATAGAGTGGCTGTTCAAGGAGATGTGGTTCGTGAATTAAAAGCCAAGAAAGCA CCAAAGGAAGATGTAGATGCAGCTGTAAAACAGCTTTTGTCTTTGAAAGCTGAATATAAG GAGAAAACTGGCCAGGAATATAAACCTGGAAACCCTCCTGCTGAAATAGGACAGAATATT TCTTCTAATTCCTCAGCAAGTATTCTGGAAAGTAAATCTCTGTATGATGAAGTTGCTGCA CAAGGGGAGGTGGTTCGTAAGCTAAAAGCTGAAAAATCCCCTAAGGCTAAAATAAATGAA GCTGTAGAATGCTTACTGTCCCTGAAGGCTCAGTATAAAGAAAAAACTGGGAAGGAGTAC ATACCTGGTCAGCCCCCATTATCTCAAAGTTCGGATTCAAGCCCAACCAGAAATTCTGAA CCTGCTGGTTTAGAAACACCAGAAGCGAAAGTACTTTTTGACAAAGTAGCTTCTCAAGGG GAAGTAGTTCGGAAACTTAAAACTGAAAAAGCCCCTAAGGATCAAGTAGATATAGCTGTT CAAGAACTCCTTCAGCTAAAGGCACAGTACAAGTCTTTGATAGGAGTAGAGTATAAGCCT GTGTCGGCCACTGGAGCTGAGGACAAAGATAAGAAGAAGAAAGAAAAAGAAAATAAATCT GAAAAGCAGAATAAGCCTCAGAAACAAAATGATGGCCAAAGGAAAGACCCTTCTAAAAAC CAAGGAGGTGGGCTCTCATCAAGTGGAGCAGGAGAAGGGCAGGGGCCTAAGAAACAGACC AGGTTGGGTCTTGAGGCAAAAAAAGAAGAAAATCTTGCTGATTGGTATTCTCAGGTCATC ACAAAGTCAGAAATGATTGAATACCATGACATAAGTGGCTGTTATATTCTTCGTCCCTGG GCCTATGCCATTTGGGAAGCCATCAAGGACTTTTTTGATGCTGAGATCAAGAAACTTGGT GTTGAAAACTGCTACTTCCCCATGTTTGTGTCTCAAAGTGCATTAGAGAAAGAGAAGACT CATGTTGCTGACTTTGCCCCAGAGGTTGCTTGGGTTACAAGATCTGGCAAAACCGAGCTG GCAGAACCAATTGCCATTCGTCCTACTAGTGAAACAGTAATGTATCCTGCATATGCAAAA TGGGTACAATCACACAGAGACCTGCCCATCAAGCTCAATCAGTGGTGCAATGTGGTGCGT TGGGAATTCAAGCATCCTCAGCCTTTCCTACGTACTCGTGAATTTCTTTGGCAGGAAGGG CACAGTGCTTTTGCTACCATGGAAGAGGCAGCGGAAGAGGTCTTGCAGATACTTGACTTA TATGCTCAGGTATATGAAGAACTCCTGGCAATTCCTGTTGTTAAAGGAAGAAAGACGGAA AAGGAAAAATTTGCAGGAGGAGACTATACAACTACAATAGAAGCATTTATATCTGCTAGT GGAAGAGCTATCCAGGGAGGAACATCACATCATTTAGGGCAGAATTTTTCCAAAATGTTT GAAATCGTTTTTGAAGATCCAAAGATACCAGGAGAGAAGCAATTTGCCTATCAAAACTCC TGGGGCCTGACAACTCGAACTATTGGTGTTATGACCATGGTTCATGGGGACAACATGGGT TTAGTATTACCACCCCGTGTAGCATGTGTTCAGGTGGTGATTATTCCTTGTGGCATTACC AATGCACTTTCTGAAGAAGACAAAGAAGCGCTGATTGCAAAATGCAATGATTATCGAAGG CGATTACTCAGTGTTAACATCCGCGTTAGAGCTGATTTACGAGATAATTATTCTCCAGGT TGGAAATTCAATCACTGGGAGCTCAAGGGAGTTCCCATTAGACTTGAAGTTGGGCCACGT GATATGAAGAGCTGTCAGTTTGTAGCCGTCAGACGAGATACTGGAGAAAAGCTGACAGTT GCTGAAAATGAGGCAGAGACTAAACTTCAAGCTATTTTGGAAGACATCCAGGTCACCCTT TTCACAAGGGCTTCTGAAGACCTTAAGACTCATATGGTTGTGGCTAATACAATGGAAGAC TTTCAGAAGATACTAGATTCTGGAAAGATTGTTCAGATTCCATTCTGTGGGGAAATTGAC TGTGAGGACTGGATCAAAAAGACCACTGCCAGGGATCAAGATCTTGAACCTGGTGCTCCA TCCATGGGAGCTAAAAGCCTTTGCATCCCCTTCAAACCACTCTGTGAACTGCAGCCTGGA GCCAAATGTGTCTGTGGCAAGAACCCTGCCAAGTACTACACCTTATTTGGTCGCAGCTAC TGA PF00587 tRNA-synt_2b PF03129 HGTP_anticodon PF00749 tRNA-synt_1c PF03950 tRNA-synt_1c_C PF00458 WHEP-TRS component cell component intracellular component cytoplasm function nucleotide binding function ligase activity, forming phosphoric ester bonds function purine nucleotide binding function RNA ligase activity function adenyl nucleotide binding function tRNA ligase activity function binding function ATP binding function catalytic activity function proline-tRNA ligase activity function glutamate-tRNA ligase activity function ligase activity process RNA metabolism process tRNA metabolism process tRNA aminoacylation process physiological process process tRNA aminoacylation for protein translation process macromolecule biosynthesis process metabolism process protein biosynthesis process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process prolyl-tRNA aminoacylation process macromolecule metabolism process glutamyl-tRNA aminoacylation "
drug:'5'-O-(N-(L-Prolyl)-Sulfamoyl)Adenosine	" experimental This compound belongs to the purine nucleosides and analogues. These are compounds comprising a purine base attached to a sugar. Purine Nucleosides and Analogues Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Alpha Amino Acid Amides Pentoses Purines and Purine Derivatives Pyrrolidinecarboxamides Aminopyrimidines and Derivatives Primary Aromatic Amines N-substituted Imidazoles Tetrahydrofurans Sulfuric Acid Amide Esters Organic Sulfites Oxolanes 1,2-Diols Secondary Alcohols Carboxylic Acid Amides Dialkylamines Polyamines Enolates Ethers alpha-amino acid amide pentose monosaccharide imidazopyrimidine purine pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative aminopyrimidine monosaccharide sulfuric acid amide ester pyrimidine n-substituted imidazole primary aromatic amine organic sulfite azole imidazole tetrahydrofuran sulfuric acid derivative oxolane pyrrolidine carboxamide group secondary alcohol 1,2-diol enolate carboxylic acid derivative polyamine secondary amine secondary aliphatic amine ether organonitrogen compound amine alcohol primary amine logP -1.5 ALOGPS logS -2 ALOGPS Water Solubility 4.09e+00 g/l ALOGPS logP -3.6 ChemAxon IUPAC Name [({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino](2S)-pyrrolidin-2-ylmethanone ChemAxon Traditional IUPAC Name ({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)(2S)-pyrrolidin-2-ylmethanone ChemAxon Molecular Weight 443.435 ChemAxon Monoisotopic Weight 443.122316751 ChemAxon SMILES NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](COS(=O)(=O)NC(=O)[C@@H]2CCCN2)[C@H](O)[C@H]1O ChemAxon Molecular Formula C15H21N7O7S ChemAxon InChI InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8-,10-,11+,15+/m0/s1 ChemAxon InChIKey InChIKey=LKVJEMXWEODCAY-WTOVGXSXSA-N ChemAxon Polar Surface Area (PSA) 203.81 ChemAxon Refractivity 99.71 ChemAxon Polarizability 41.76 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 12 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 2.73 ChemAxon pKa (strongest basic) 9.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936411 PubChem Substance 46506105 ChemSpider 2532941 PDB P5A BE0000188 Bifunctional glutamate/proline--tRNA ligase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Bifunctional glutamate/proline--tRNA ligase Translation, ribosomal structure and biogenesis EPRS 1q41-q42 None 7.75 163028.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3418 GenAtlas EPRS GeneCards EPRS GenBank Gene Database X54326 GenBank Protein Database 31958 UniProtKB P07814 UniProt Accession SYEP_HUMAN EC 6.1.1.15 EC 6.1.1.17 Glutamate--tRNA ligase Prolyl-tRNA synthetase >Bifunctional aminoacyl-tRNA synthetase [Includes: Glutamyl-tRNA synthetase MEHTEIDHWLEFSATKLSSCDSFTSTINELNHCLSLRTYLVGNSLSLADLCVWATLKGNA AWQEQLKQKKAPVHVKRWFGFLEAQQAFQSVGTKWDVSTTKARVAPEKKQDVGKFVELPG AEMGKVTVRFPPEASGYLHIGHAKAALLNQHYQVNFKGKLIMRFDDTNPEKEKEDFEKVI LEDVAMLHIKPDQFTYTSDHFETIMKYAEKLIQEGKAYVDDTPAEQMKAEREQRIESKHR KNPIEKNLQMWEEMKKGSQFGHSCCLRAKIDMSSNNGCMRDPTLYRCKIQPHPRTGNKYN VYPTYDFACPIVDSIEGVTHALRTTEYHDRDEQFYWIIEALGIRKPYIWEYSRLNLNNTV LSKRKLTWFVNEGLVDGWDDPRFPTVRGVLRRGMTVEGLKQFIAAQGSSRSVVNMEWDKI WAFNKKVIDPVAPRYVALLKKEVIPVNVPEAQEEMKEVAKHPKNPEVGLKPVWYSPKVFI EGADAETFSEGEMVTFINWGNLNITKIHKNADGKIISLDAKFNLENKDYKKTTKVTWLAE TTHALPIPVICVTYEHLITKPVLGKDEDFKQYVNKNSKHEELMLGDPCLKDLKKGDIIQL QRRGFFICDQPYEPVSPYSCKEAPCVLIYIPDGHTKEMPTSGSKEKTKVEATKNETSAPF KERPTPSLNNNCTTSEDSLVLYNRVAVQGDVVRELKAKKAPKEDVDAAVKQLLSLKAEYK EKTGQEYKPGNPPAEIGQNISSNSSASILESKSLYDEVAAQGEVVRKLKAEKSPKAKINE AVECLLSLKAQYKEKTGKEYIPGQPPLSQSSDSSPTRNSEPAGLETPEAKVLFDKVASQG EVVRKLKTEKAPKDQVDIAVQELLQLKAQYKSLIGVEYKPVSATGAEDKDKKKKEKENKS EKQNKPQKQNDGQRKDPSKNQGGGLSSSGAGEGQGPKKQTRLGLEAKKEENLADWYSQVI TKSEMIEYHDISGCYILRPWAYAIWEAIKDFFDAEIKKLGVENCYFPMFVSQSALEKEKT HVADFAPEVAWVTRSGKTELAEPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVR WEFKHPQPFLRTREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTE KEKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGEKQFAYQNS WGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNALSEEDKEALIAKCNDYRR RLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIRLEVGPRDMKSCQFVAVRRDTGEKLTV AENEAETKLQAILEDIQVTLFTRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEID CEDWIKKTTARDQDLEPGAPSMGAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY >4323 bp ATGGAACATACTGAGATTGATCACTGGTTGGAGTTCAGTGCTACAAAATTATCTTCATGT GATTCCTTTACTTCTACAATTAATGAACTCAATCATTGCCTGTCTCTGAGAACATACTTA GTTGGAAACTCCTTGAGTTTAGCAGATTTATGTGTTTGGGCCACCCTAAAAGGAAATGCT GCCTGGCAAGAACAGTTGAAACAGAAGAAAGCTCCAGTTCATGTAAAACGTTGGTTTGGC TTTCTTGAAGCCCAGCAGGCCTTCCAGTCAGTAGGTACCAAGTGGGATGTTTCAACAACC AAAGCTCGAGTGGCACCTGAGAAAAAGCAAGATGTTGGGAAATTTGTTGAGCTTCCAGGT GCGGAGATGGGAAAGGTTACCGTCAGATTTCCTCCAGAGGCCAGTGGTTACTTACACATT GGGCATGCAAAAGCTGCTCTTCTGAACCAGCACTACCAGGTTAACTTTAAAGGGAAACTG ATCATGAGATTTGATGACACAAATCCTGAAAAAGAAAAGGAAGATTTTGAGAAGGTTATC TTGGAAGATGTTGCAATGTTGCATATCAAACCAGATCAATTTACTTATACTTCGGATCAT TTTGAAACTATAATGAAGTATGCAGAGAAGCTAATTCAAGAAGGGAAGGCTTATGTGGAT GATACTCCTGCTGAACAGATGAAAGCAGAACGTGAGCAGAGGATAGAATCTAAACATAGA AAAAACCCTATTGAGAAGAATCTACAAATGTGGGAAGAAATGAAAAAAGGGAGCCAGTTT GGTCACTCCTGTTGTTTGCGAGCAAAAATTGACATGAGTAGTAACAATGGATGCATGAGA GATCCAACCCTTTATCGCTGCAAAATTCAACCACATCCAAGAACTGGAAATAAATACAAT GTTTATCCAACATATGATTTTGCCTGCCCCATAGTTGACAGCATCGAAGGTGTTACACAT GCCCTGAGAACAACAGAATACCATGACAGAGATGAGCAGTTTTACTGGATTATTGAAGCT TTAGGCATAAGAAAACCATATATTTGGGAATATAGTCGGCTAAATCTCAACAACACAGTG CTATCCAAAAGAAAACTCACATGGTTTGTCAATGAAGGACTAGTAGATGGATGGGATGAC CCAAGATTTCCTACGGTTCGTGGTGTACTGAGAAGAGGGATGACAGTTGAAGGACTGAAA CAGTTTATTGCTGCTCAGGGCTCCTCACGTTCAGTCGTGAACATGGAGTGGGACAAAATC TGGGCGTTTAACAAAAAGGTTATTGACCCAGTGGCTCCACGATATGTTGCATTACTGAAG AAAGAAGTGATCCCAGTGAATGTACCTGAAGCTCAGGAGGAGATGAAAGAAGTAGCCAAA CACCCAAAGAATCCTGAGGTTGGCTTGAAGCCTGTGTGGTATAGTCCCAAAGTTTTCATT GAAGGTGCTGATGCAGAGACTTTTTCGGAGGGTGAGATGGTTACATTTATAAATTGGGGC AACCTCAACATTACAAAAATACACAAAAATGCAGATGGAAAAATCATATCTCTTGATGCA AAGTTTAATTTGGAAAACAAAGACTACAAGAAAACCACTAAGGTCACTTGGCTTGCAGAG ACTACACATGCTCTTCCTATTCCAGTAATCTGTGTCACTTATGAGCACTTGATCACAAAG CCAGTGCTAGGAAAAGACGAGGACTTTAAGCAGTATGTCAACAAGAACAGTAAGCATGAA GAGCTAATGCTAGGGGATCCCTGCCTTAAGGATTTGAAAAAAGGAGATATTATACAACTC CAGAGAAGAGGATTCTTCATATGTGATCAACCTTATGAACCTGTTAGCCCATATAGTTGC AAGGAAGCCCCGTGTGTTTTGATATACATTCCTGATGGGCACACAAAGGAAATGCCAACA TCAGGGTCAAAGGAAAAGACCAAAGTAGAAGCCACAAAAAATGAGACCTCTGCTCCTTTT AAGGAAAGACCAACACCTTCTCTGAATAATAATTGTACTACATCTGAGGATTCCTTGGTC CTTTACAATAGAGTGGCTGTTCAAGGAGATGTGGTTCGTGAATTAAAAGCCAAGAAAGCA CCAAAGGAAGATGTAGATGCAGCTGTAAAACAGCTTTTGTCTTTGAAAGCTGAATATAAG GAGAAAACTGGCCAGGAATATAAACCTGGAAACCCTCCTGCTGAAATAGGACAGAATATT TCTTCTAATTCCTCAGCAAGTATTCTGGAAAGTAAATCTCTGTATGATGAAGTTGCTGCA CAAGGGGAGGTGGTTCGTAAGCTAAAAGCTGAAAAATCCCCTAAGGCTAAAATAAATGAA GCTGTAGAATGCTTACTGTCCCTGAAGGCTCAGTATAAAGAAAAAACTGGGAAGGAGTAC ATACCTGGTCAGCCCCCATTATCTCAAAGTTCGGATTCAAGCCCAACCAGAAATTCTGAA CCTGCTGGTTTAGAAACACCAGAAGCGAAAGTACTTTTTGACAAAGTAGCTTCTCAAGGG GAAGTAGTTCGGAAACTTAAAACTGAAAAAGCCCCTAAGGATCAAGTAGATATAGCTGTT CAAGAACTCCTTCAGCTAAAGGCACAGTACAAGTCTTTGATAGGAGTAGAGTATAAGCCT GTGTCGGCCACTGGAGCTGAGGACAAAGATAAGAAGAAGAAAGAAAAAGAAAATAAATCT GAAAAGCAGAATAAGCCTCAGAAACAAAATGATGGCCAAAGGAAAGACCCTTCTAAAAAC CAAGGAGGTGGGCTCTCATCAAGTGGAGCAGGAGAAGGGCAGGGGCCTAAGAAACAGACC AGGTTGGGTCTTGAGGCAAAAAAAGAAGAAAATCTTGCTGATTGGTATTCTCAGGTCATC ACAAAGTCAGAAATGATTGAATACCATGACATAAGTGGCTGTTATATTCTTCGTCCCTGG GCCTATGCCATTTGGGAAGCCATCAAGGACTTTTTTGATGCTGAGATCAAGAAACTTGGT GTTGAAAACTGCTACTTCCCCATGTTTGTGTCTCAAAGTGCATTAGAGAAAGAGAAGACT CATGTTGCTGACTTTGCCCCAGAGGTTGCTTGGGTTACAAGATCTGGCAAAACCGAGCTG GCAGAACCAATTGCCATTCGTCCTACTAGTGAAACAGTAATGTATCCTGCATATGCAAAA TGGGTACAATCACACAGAGACCTGCCCATCAAGCTCAATCAGTGGTGCAATGTGGTGCGT TGGGAATTCAAGCATCCTCAGCCTTTCCTACGTACTCGTGAATTTCTTTGGCAGGAAGGG CACAGTGCTTTTGCTACCATGGAAGAGGCAGCGGAAGAGGTCTTGCAGATACTTGACTTA TATGCTCAGGTATATGAAGAACTCCTGGCAATTCCTGTTGTTAAAGGAAGAAAGACGGAA AAGGAAAAATTTGCAGGAGGAGACTATACAACTACAATAGAAGCATTTATATCTGCTAGT GGAAGAGCTATCCAGGGAGGAACATCACATCATTTAGGGCAGAATTTTTCCAAAATGTTT GAAATCGTTTTTGAAGATCCAAAGATACCAGGAGAGAAGCAATTTGCCTATCAAAACTCC TGGGGCCTGACAACTCGAACTATTGGTGTTATGACCATGGTTCATGGGGACAACATGGGT TTAGTATTACCACCCCGTGTAGCATGTGTTCAGGTGGTGATTATTCCTTGTGGCATTACC AATGCACTTTCTGAAGAAGACAAAGAAGCGCTGATTGCAAAATGCAATGATTATCGAAGG CGATTACTCAGTGTTAACATCCGCGTTAGAGCTGATTTACGAGATAATTATTCTCCAGGT TGGAAATTCAATCACTGGGAGCTCAAGGGAGTTCCCATTAGACTTGAAGTTGGGCCACGT GATATGAAGAGCTGTCAGTTTGTAGCCGTCAGACGAGATACTGGAGAAAAGCTGACAGTT GCTGAAAATGAGGCAGAGACTAAACTTCAAGCTATTTTGGAAGACATCCAGGTCACCCTT TTCACAAGGGCTTCTGAAGACCTTAAGACTCATATGGTTGTGGCTAATACAATGGAAGAC TTTCAGAAGATACTAGATTCTGGAAAGATTGTTCAGATTCCATTCTGTGGGGAAATTGAC TGTGAGGACTGGATCAAAAAGACCACTGCCAGGGATCAAGATCTTGAACCTGGTGCTCCA TCCATGGGAGCTAAAAGCCTTTGCATCCCCTTCAAACCACTCTGTGAACTGCAGCCTGGA GCCAAATGTGTCTGTGGCAAGAACCCTGCCAAGTACTACACCTTATTTGGTCGCAGCTAC TGA PF00587 tRNA-synt_2b PF03129 HGTP_anticodon PF00749 tRNA-synt_1c PF03950 tRNA-synt_1c_C PF00458 WHEP-TRS component cell component intracellular component cytoplasm function catalytic activity function proline-tRNA ligase activity function glutamate-tRNA ligase activity function ligase activity function nucleotide binding function ligase activity, forming phosphoric ester bonds function purine nucleotide binding function RNA ligase activity function adenyl nucleotide binding function tRNA ligase activity function binding function ATP binding process macromolecule biosynthesis process metabolism process protein biosynthesis process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process prolyl-tRNA aminoacylation process macromolecule metabolism process glutamyl-tRNA aminoacylation process RNA metabolism process tRNA metabolism process tRNA aminoacylation process physiological process process tRNA aminoacylation for protein translation "
drug:((2r,3s,5r)-3-Hydroxy-5-(4-Hydroxy-2-Oxo-3,4-Dihydropyrimidin-1(2h)-Yl)-Tetrahydrofuran-2-Yl)Methyldihydrogen Phosphate	" experimental This compound belongs to the pyrimidine 2'-deoxyribonucleoside monophosphates. These are pyrimidine nucleotides with a monophosphate group linked to the ribose moiety lacking an hydroxyl group at position 2. Pyrimidine 2'-deoxyribonucleoside Monophosphates Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Ureides Pyrimidones Organic Phosphoric Acids Organophosphate Esters Hydropyrimidines Tetrahydrofurans Oxolanes Secondary Alcohols Tertiary Amines Polyamines Ethers Enamines pyrimidone ureide phosphoric acid ester organic phosphate pyrimidine hydropyrimidine oxolane tetrahydrofuran secondary alcohol tertiary amine polyamine enamine ether alcohol organonitrogen compound amine logP -2.3 ALOGPS logS -1.5 ALOGPS Water Solubility 9.82e+00 g/l ALOGPS logP -1.9 ChemAxon IUPAC Name {[(2S,3R,5R)-3-hydroxy-5-[(4S)-4-hydroxy-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methoxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,5R)-3-hydroxy-5-[(4S)-4-hydroxy-2-oxo-3,4-dihydropyrimidin-1-yl]oxolan-2-yl]methoxyphosphonic acid ChemAxon Molecular Weight 310.1978 ChemAxon Monoisotopic Weight 310.056601978 ChemAxon SMILES O[C@@H]1C[C@@H](O[C@H]1COP(O)(O)=O)N1C=C[C@H](O)NC1=O ChemAxon Molecular Formula C9H15N2O8P ChemAxon InChI InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8-/m1/s1 ChemAxon InChIKey InChIKey=ILSIYJVILUIVPM-VGRMVHKJSA-N ChemAxon Polar Surface Area (PSA) 148.79 ChemAxon Refractivity 62.8 ChemAxon Polarizability 26.03 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.23 ChemAxon pKa (strongest basic) -3.2 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936941 PubChem Substance 46505026 PDB DDN BE0001709 Deoxycytidylate deaminase Enterobacteria phage T4 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Deoxycytidylate deaminase Nucleotide transport and metabolism Supplies the nucleotide substrate for thymidylate synthetase CD Cytoplasmic None 7.94 21198.0 Enterobacteria phage T4 GenBank Gene Database J05172 GenBank Protein Database 215838 UniProtKB P16006 UniProt Accession DCTD_BPT4 dCD dCMP deaminase EC 3.5.4.12 >Deoxycytidylate deaminase MKASTVLQIAYLVSQESKCCSWKVGAVIEKNGRIISTGYNGSPAGGVNCCDYAAEQGWLL NKPKHAIIQGHKPECVSFGSTDRFVLAKEHRSAHSEWSSKNEIHAELNAILFAARNGSSI EGATMYVTLSPCPDCAKAIAQSGIKKLVYCETYDKNKPGWDDILRNAGIEVFNVPKKNLN KLNWENINEFCGE >582 bp ATGAAAGCGAGTACAGTACTTCAAATTGCATATTTAGTATCGCAGGAATCAAAATGTTGC TCCTGGAAGGTAGGAGCAGTAATTGAAAAGAATGGACGTATTATTTCTACTGGGTATAAT GGTTCACCCGCAGGGGGTGTGAACTGTTGTGATTATGCTGCTGAGCAAGGATGGTTGTTG AATAAGCCTAAACATGCTATCATTCAAGGTCATAAGCCTGAATGCGTATCATTTGGTTCA ACTGATCGTTTTGTTTTGGCGAAAGAACATCGTAGTGCTCACTCGGAATGGTCATCTAAA AATGAAATTCATGCTGAACTAAATGCAATTTTGTTTGCTGCACGAAATGGTTCTTCTATT GAAGGTGCTACTATGTATGTAACACTTTCTCCTTGTCCAGATTGCGCAAAAGCGATAGCT CAATCTGGTATTAAAAAGCTGGTTTATTGTGAAACATACGACAAAAATAAACCCGGTTGG GATGATATTCTGCGAAATGCAGGTATTGAAGTGTTTAATGTTCCTAAGAAAAACTTGAAT AAGTTAAACTGGGAAAATATCAACGAATTCTGTGGTGAATAA PF00383 dCMP_cyt_deam_1 function binding function catalytic activity function hydrolase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding "
drug:(1'r,2's)-9-(2-Hydroxy-3'-Keto-Cyclopenten-1-Yl)Adenine	" experimental This compound belongs to the purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Purines and Purine Derivatives Organic Compounds Heterocyclic Compounds Imidazopyrimidines Purines and Purine Derivatives Aminopyrimidines and Derivatives Primary Aromatic Amines N-substituted Imidazoles Secondary Alcohols Cyclic Alcohols and Derivatives 1,2-Diols Polyamines aminopyrimidine pyrimidine n-substituted imidazole primary aromatic amine azole imidazole cyclic alcohol 1,2-diol secondary alcohol polyamine amine alcohol primary amine organonitrogen compound logP -0.63 ALOGPS logS -1.5 ALOGPS Water Solubility 6.86e+00 g/l ALOGPS logP -1.2 ChemAxon IUPAC Name (1S,2S,5R)-5-(6-amino-9H-purin-9-yl)cyclopent-3-ene-1,2-diol ChemAxon Traditional IUPAC Name (1S,2S,5R)-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol ChemAxon Molecular Weight 233.2266 ChemAxon Monoisotopic Weight 233.091274621 ChemAxon SMILES NC1=NC=NC2=C1N=CN2[C@@H]1C=C[C@H](O)[C@H]1O ChemAxon Molecular Formula C10H11N5O2 ChemAxon InChI InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/m1/s1 ChemAxon InChIKey InChIKey=RQPALADHFYHEHK-CHKWXVPMSA-N ChemAxon Polar Surface Area (PSA) 110.08 ChemAxon Refractivity 61.44 ChemAxon Polarizability 22.39 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.19 ChemAxon pKa (strongest basic) 5.09 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5287610 PubChem Substance 46505345 ChemSpider 1424 PDB ADC BE0001684 Adenosylhomocysteinase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Adenosylhomocysteinase Coenzyme transport and metabolism Adenosylhomocysteine is a competitive inhibitor of S- adenosyl-L-methionine-dependent methyl transferase reactions; therefore adenosylhomocysteinase may play a key role in the control of methylations via regulation of the intracellular concentration of adenosylhomocysteine AHCY 20cen-q13.1 Cytoplasm. Melanosome. Note=Identified by mass spectrometry in melanosome fractions from stage I to None 6.29 47717.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:343 GenAtlas AHCY GeneCards AHCY GenBank Gene Database M61831 GenBank Protein Database 178277 UniProtKB P23526 UniProt Accession SAHH_HUMAN AdoHcyase EC 3.3.1.1 S-adenosyl-L-homocysteine hydrolase >Adenosylhomocysteinase MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVET AVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYF KDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINV NDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVI ITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIG HFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSN SFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMS CDGPFKPDHYRY >1299 bp ATGTCTGACAAACTGCCCTACAAAGTCGCCGACATCGGCCTGGCTGCCTGGGGACGCAAG GCCCTGGACATTGCTGAGAACGAGATGCCGGGCCTGATGCGTATGCGGGAGCGGTACTCG GCCTCCAAGCCACTGAAGGGCGCCCGCATCGCTGGCTGCCTGCACATGACCGTGGAGACG GCCGTCCTCATTGAGACCCTCGTCACCCTGGGTGCTGAGGTGCAGTGGTCCAGCTGCAAC ATCTTCTCCACCCAGAACCATGCGGCGGCTGCCATTGCCAAGGCTGGCATTCCGGTGTAT GCCTGGAAGGGCGAAACGGACGAGGAGTACCTGTGGTGCATTGAGCAGACCCTGTACTTC AAGGACGGGCCCCTCAACATGATTCTGGACGACGGGGGCGACCTCACCAACCTCATCCAC ACCAAGTACCCGCAGCTTCTGCCAGGCATCCGAGGCATCTCTGAGGAGACCACGACTGGG GTCCACAACCTCTACAAGATGATGGCCAATGGGATCCTCAAGGTGCCTGCCATCAATGTC AATGACTCCGTCACCAAGAGCAAGTTTGACAACCTCTATGGCTGCCGGGAGTCCCTCATA GATGGCATCAAGCGGGCCACAGATGTGATGATTGCCGGCAAGGTAGCGGTGGTAGCAGGC TATGGTGATGTGGGCAAGGGCTGTGCCCAGGCCCTGCGGGGTTTCGGAGCCCGCGTCATC ATCACCGAGATTGACCCCATCAACGCACTGCAGGCTGCCATGGAGGGCTATGAGGTGACC ACCATGGATGAGGCCTGTCAGGAGGGCAACATCTTTGTCACCACCACAGGCTGTATTGAC ATCATCCTTGGCCGGCACTTTGAGCAGATGAAGGATGATGCCATTGTGTGTAACATTGGA CACTTTGACGTGGAGATCGATGTCAAGTGGCTCAACGAGAACGCCGTGGAGAAGGTGAAC ATCAAGCCGCAGGTGGACCGGTATCGGTTGAAGAATGGGCGCCGCATCATCCTGCTGGCC GAGGGTCGGCTGGTCAACCTGGGTTGTGCCATGGGCCACCCCAGCTTCGTGATGAGTAAC TCCTTCACCAACCAGGTGATGGCGCAGATCGAGCTGTGGACCCATCCAGACAAGTACCCC GTTGGGGTTCATTTCCTGCCCAAGAAGCTGGATGAGGCAGTGGCTGAAGCCCACCTGGGC AAGCTGAATGTGAAGTTGACCAAGCTAACTGAGAAGCAAGCCCAGTACCTGGGCATGTCC TGTGATGGCCCCTTCAAGCCGGATCACTACCGCTACTGA PF05221 AdoHcyase PF00670 AdoHcyase_NAD function hydrolase activity, acting on ether bonds function trialkylsulfonium hydrolase activity function adenosylhomocysteinase activity function catalytic activity function hydrolase activity process physiological process process metabolism process cellular metabolism process one-carbon compound metabolism "
drug:(1,10 Phenanthroline)-(Tri-Carbon Monoxide) Rhenium (I)	" experimental This compound belongs to the phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. Phenanthrolines Organic Compounds Heterocyclic Compounds Phenanthrolines Benzene and Substituted Derivatives Polyamines Metalloheterocyclic Compounds Organic Transition Metal Compounds benzene polyamine organonitrogen compound organometallic compound organic transition metal moeity logP 1.86 ALOGPS logS -2.5 ALOGPS Water Solubility 1.55e+00 g/l ALOGPS IUPAC Name 15,15,15-tris(hydroxymethyl)-1,12-diaza-15-rhenatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaen-15-ylium ChemAxon Traditional IUPAC Name 15,15,15-tris(hydroxymethyl)-1,12-diaza-15-rhenatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaen-15-ylium ChemAxon Molecular Weight 450.443 ChemAxon Monoisotopic Weight 451.009242919 ChemAxon SMILES [O]#C[Re+]1(C#[O])(C#[O])N2C=CC=C3C=CC4=CC=CN1C4=C23 ChemAxon Molecular Formula C15H8N2O3Re ChemAxon InChI InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;/q-2;;;;+3 ChemAxon InChIKey InChIKey=MJGBWBLYZOUDIT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 6.48 ChemAxon Refractivity 112.82 ChemAxon Polarizability 28.5 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon ChEBI 49851 PubChem Compound 17754141 PubChem Substance 46505489 PDB REP BE0001337 Azurin Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Azurin Energy production and conversion Transfers electrons from cytochrome c551 to cytochrome oxidase azu Periplasm None 6.93 16009.0 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GenBank Gene Database X07317 GenBank Protein Database 45292 UniProtKB P00282 UniProt Accession AZUR_PSEAE Azurin precursor >Azurin precursor MLRKLAAVSLLSLLSAPLLAAECSVDIQGNDQMQFNTNAITVDKSCKQFTVNLSHPGNLP KNVMGHNWVLSTAADMQGVVTDGMASGLDKDYLKPDDSRVIAHTKLIGSGEKDSVTFDVS KLKEGEQYMFFCTFPGHSALMKGTLTLK >447 bp ATGCTACGTAAACTCGCTGCGGTATCCCTGCTGTCCCTGCTCAGTGCGCCGCTGCTGGCT GCCGAGTGCTCGGTGGACATCCAGGGTAACGACCAGATGCAGTTCAACACCAATGCCATC ACCGTCGACAAGAGCTGCAAGCAGTTCACCGTCAACCTGTCCCACCCCGGCAACCTGCCG AAGAACGTCATGGGCCACAACTGGGTACTGAGCACCGCCGCCGACATGCAGGGCGTGGTC ACCGACGGCATGGCTTCCGGCCTGGACAAGGATTACCTGAAGCCCGACGACAGCCGCGTC ATCGCCCACACCAAGCTGATCGGCTCGGGCGAGAAGGACTCGGTGACCTTCGACGTCTCC AAGCTGAAGGAAGGCGAGCAGTACATGTTCTTCTGCACCTTCCCGGGCCACTCCGCGCTG ATGAAGGGCACCCTGACCCTGAAGTGA PF00127 Copper-bind function ion binding function cation binding function transition metal ion binding function transporter activity function electron transporter activity function binding function copper ion binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process BE0001069 Canalicular multispecific organic anion transporter 1 Human inhibitor # Akhteruzzaman S, Kato Y, Hisaka A, Sugiyama Y: Primary active transport of peptidic endothelin antagonists by rat hepatic canalicular membrane. J Pharmacol Exp Ther. 1999 Feb;288(2):575-81. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/9918561 unknown Canalicular multispecific organic anion transporter 1 Defense mechanisms and drug export Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter ABCC2 10q24 Membrane; multi-pass membrane protein 28-48 69-89 94-114 127-147 166-186 314-334 361-381 438-458 462-482 545-565 588-608 972-992 1034-1054 1098-1118 1120-1140 1212-1232 1235-1255 8.46 174194.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:53 GenAtlas ABCC2 GeneCards ABCC2 GenBank Gene Database U63970 GenBank Protein Database 1764162 UniProtKB Q92887 UniProt Accession MRP2_HUMAN ATP-binding cassette sub-family C member 2 Canalicular multidrug resistance protein Multidrug resistance-associated protein 2 >Canalicular multispecific organic anion transporter 1 MLEKFCNSTFWNSSFLDSPEADLPLCFEQTVLVWIPLGFLWLLAPWQLLHVYKSRTKRSS TTKLYLAKQVFVGFLLILAAIELALVLTEDSGQATVPAVRYTNPSLYLGTWLLVLLIQYS RQWCVQKNSWFLSLFWILSILCGTFQFQTLIRTLLQGDNSNLAYSCLFFISYGFQILILI FSAFSENNESSNNPSSIASFLSSITYSWYDSIILKGYKRPLTLEDVWEVDEEMKTKTLVS KFETHMKRELQKARRALQRRQEKSSQQNSGARLPGLNKNQSQSQDALVLEDVEKKKKKSG TKKDVPKSWLMKALFKTFYMVLLKSFLLKLVNDIFTFVSPQLLKLLISFASDRDTYLWIG YLCAILLFTAALIQSFCLQCYFQLCFKLGVKVRTAIMASVYKKALTLSNLARKEYTVGET VNLMSVDAQKLMDVTNFMHMLWSSVLQIVLSIFFLWRELGPSVLAGVGVMVLVIPINAIL STKSKTIQVKNMKNKDKRLKIMNEILSGIKILKYFAWEPSFRDQVQNLRKKELKNLLAFS QLQCVVIFVFQLTPVLVSVVTFSVYVLVDSNNILDAQKAFTSITLFNILRFPLSMLPMMI SSMLQASVSTERLEKYLGGDDLDTSAIRHDCNFDKAMQFSEASFTWEHDSEATVRDVNLD IMAGQLVAVIGPVGSGKSSLISAMLGEMENVHGHITIKGTTAYVPQQSWIQNGTIKDNIL FGTEFNEKRYQQVLEACALLPDLEMLPGGDLAEIGEKGINLSGGQKQRISLARATYQNLD IYLLDDPLSAVDAHVGKHIFNKVLGPNGLLKGKTRLLVTHSMHFLPQVDEIVVLGNGTIV EKGSYSALLAKKGEFAKNLKTFLRHTGPEEEATVHDGSEEEDDDYGLISSVEEIPEDAAS ITMRRENSFRRTLSRSSRSNGRHLKSLRNSLKTRNVNSLKEDEELVKGQKLIKKEFIETG KVKFSIYLEYLQAIGLFSIFFIILAFVMNSVAFIGSNLWLSAWTSDSKIFNSTDYPASQR DMRVGVYGALGLAQGIFVFIAHFWSAFGFVHASNILHKQLLNNILRAPMRFFDTTPTGRI VNRFAGDISTVDDTLPQSLRSWITCFLGIISTLVMICMATPVFTIIVIPLGIIYVSVQMF YVSTSRQLRRLDSVTRSPIYSHFSETVSGLPVIRAFEHQQRFLKHNEVRIDTNQKCVFSW ITSNRWLAIRLELVGNLTVFFSALMMVIYRDTLSGDTVGFVLSNALNITQTLNWLVRMTS EIETNIVAVERITEYTKVENEAPWVTDKRPPPDWPSKGKIQFNNYQVRYRPELDLVLRGI TCDIGSMEKIGVVGRTGAGKSSLTNCLFRILEAAGGQIIIDGVDIASIGLHDLREKLTII PQDPILFSGSLRMNLDPFNNYSDEEIWKALELAHLKSFVASLQLGLSHEVTEAGGNLSIG QRQLLCLGRALLRKSKILVLDEATAAVDLETDNLIQTTIQNEFAHCTVITIAHRLHTIMD SDKVMVLDNGKIIECGSPEELLQIPGPFYFMAKEAGIENVNSTKF >4638 bp ATGCTGGAGAAGTTCTGCAACTCTACTTTTTGGAATTCCTCATTCCTGGACAGTCCGGAG GCAGACCTGCCACTTTGTTTTGAGCAAACTGTTCTGGTGTGGATTCCCTTGGGCTTCCTA TGGCTCCTGGCCCCCTGGCAGCTTCTCCACGTGTATAAATCCAGGACCAAGAGATCCTCT ACCACCAAACTCTATCTTGCTAAGCAGGTATTCGTTGGTTTTCTTCTTATTCTAGCAGCC ATAGAGCTGGCCCTTGTACTCACAGAAGACTCTGGACAAGCCACAGTCCCTGCTGTTCGA TATACCAATCCAAGCCTCTACCTAGGCACATGGCTCCTGGTTTTGCTGATCCAATACAGC AGACAATGGTGTGTACAGAAAAACTCCTGGTTCCTGTCCCTATTCTGGATTCTCTCGATA CTCTGTGGCACTTTCCAATTTCAGACTCTGATCCGGACACTCTTACAGGGTGACAATTCT AATCTAGCCTACTCCTGCCTGTTCTTCATCTCCTACGGATTCCAGATCCTGATCCTGATC TTTTCAGCATTTTCAGAAAATAATGAGTCATCAAATAATCCATCATCCATAGCTTCATTC CTGAGTAGCATTACCTACAGCTGGTATGACAGCATCATTCTGAAAGGCTACAAGCGTCCT CTGACACTCGAGGATGTCTGGGAAGTTGATGAAGAGATGAAAACCAAGACATTAGTGAGC AAGTTTGAAACGCACATGAAGAGAGAGCTGCAGAAAGCCAGGCGGGCACTCCAGAGACGG CAGGAGAAGAGCTCCCAGCAGAACTCTGGAGCCAGGCTGCCTGGCTTGAACAAGAATCAG AGTCAAAGCCAAGATGCCCTTGTCCTGGAAGATGTTGAAAAGAAAAAAAAGAAGTCTGGG ACCAAAAAAGATGTTCCAAAATCCTGGTTGATGAAGGCTCTGTTCAAAACTTTCTACATG GTGCTCCTGAAATCATTCCTACTGAAGCTAGTGAATGACATCTTCACGTTTGTGAGTCCT CAGCTGCTGAAATTGCTGATCTCCTTTGCAAGTGACCGTGACACATATTTGTGGATTGGA TATCTCTGTGCAATCCTCTTATTCACTGCGGCTCTCATTCAGTCTTTCTGCCTTCAGTGT TATTTCCAACTGTGCTTCAAGCTGGGTGTAAAAGTACGGACAGCTATCATGGCTTCTGTA TATAAGAAGGCATTGACCCTATCCAACTTGGCCAGGAAGGAGTACACCGTTGGAGAAACA GTGAACCTGATGTCTGTGGATGCCCAGAAGCTCATGGATGTGACCAACTTCATGCACATG CTGTGGTCAAGTGTTCTACAGATTGTCTTATCTATCTTCTTCCTATGGAGAGAGTTGGGA CCCTCAGTCTTAGCAGGTGTTGGGGTGATGGTGCTTGTAATCCCAATTAATGCGATACTG TCCACCAAGAGTAAGACCATTCAGGTCAAAAATATGAAGAATAAAGACAAACGTTTAAAG ATCATGAATGAGATTCTTAGTGGAATCAAGATCCTGAAATATTTTGCCTGGGAACCTTCA TTCAGAGACCAAGTACAAAACCTCCGGAAGAAAGAGCTCAAGAACCTGCTGGCCTTTAGT CAACTACAGTGTGTAGTAATATTCGTCTTCCAGTTAACTCCAGTCCTGGTATCTGTGGTC ACATTTTCTGTTTATGTCCTGGTGGATAGCAACAATATTTTGGATGCACAAAAGGCCTTC ACCTCCATTACCCTCTTCAATATCCTGCGCTTTCCCCTGAGCATGCTTCCCATGATGATC TCCTCCATGCTCCAGGCCAGTGTTTCCACAGAGCGGCTAGAGAAGTACTTGGGAGGGGAT GACTTGGACACATCTGCCATTCGACATGACTGCAATTTTGACAAAGCCATGCAGTTTTCT GAGGCCTCCTTTACCTGGGAACATGATTCGGAAGCCACAGTCCGAGATGTGAACCTGGAC ATTATGGCAGGCCAACTTGTGGCTGTGATAGGCCCTGTCGGCTCTGGGAAATCCTCCTTG ATATCAGCCATGCTGGGAGAAATGGAAAATGTCCACGGGCACATCACCATCAAGGGCACC ACTGCCTATGTCCCACAGCAGTCCTGGATTCAGAATGGCACCATAAAGGACAACATCCTT TTTGGAACAGAGTTTAATGAAAAGAGGTACCAGCAAGTACTGGAGGCCTGTGCTCTCCTC CCAGACTTGGAAATGCTGCCTGGAGGAGATTTGGCTGAGATTGGAGAGAAGGGTATAAAT CTTAGTGGGGGTCAGAAGCAGCGGATCAGCCTGGCCAGAGCTACCTACCAAAATTTAGAC ATCTATCTTCTAGATGACCCCCTGTCTGCAGTGGATGCTCATGTAGGAAAACATATTTTT AATAAGGTCTTGGGCCCCAATGGCCTGTTGAAAGGCAAGACTCGACTCTTGGTTACACAT AGCATGCACTTTCTTCCTCAAGTGGATGAGATTGTAGTTCTGGGGAATGGAACAATTGTA GAGAAAGGATCCTACAGTGCTCTCCTGGCCAAAAAAGGAGAGTTTGCTAAGAATCTGAAG ACATTTCTAAGACATACAGGCCCTGAAGAGGAAGCCACAGTCCATGATGGCAGTGAAGAA GAAGACGATGACTATGGGCTGATATCCAGTGTGGAAGAGATCCCCGAAGATGCAGCCTCC ATAACCATGAGAAGAGAGAACAGCTTTCGTCGAACACTTAGCCGCAGTTCTAGGTCCAAT GGCAGGCATCTGAAGTCCCTGAGAAACTCCTTGAAAACTCGGAATGTGAATAGCCTGAAG GAAGACGAAGAACTAGTGAAAGGACAAAAACTAATTAAGAAGGAATTCATAGAAACTGGA AAGGTGAAGTTCTCCATCTACCTGGAGTACCTACAAGCAATAGGATTGTTTTCGATATTC TTCATCATCCTTGCGTTTGTGATGAATTCTGTGGCTTTTATTGGATCCAACCTCTGGCTC AGTGCTTGGACCAGTGACTCTAAAATCTTCAATAGCACCGACTATCCAGCATCTCAGAGG GACATGAGAGTTGGAGTCTACGGAGCTCTGGGATTAGCCCAAGGTATATTTGTGTTCATA GCACATTTCTGGAGTGCCTTTGGTTTCGTCCATGCATCAAATATCTTGCACAAGCAACTG CTGAACAATATCCTTCGAGCACCTATGAGATTTTTTGACACAACACCCACAGGCCGGATT GTGAACAGGTTTGCCGGCGATATTTCCACAGTGGATGACACCCTGCCTCAGTCCTTGCGC AGCTGGATTACATGCTTCCTGGGGATAATCAGCACCCTTGTCATGATCTGCATGGCCACT CCTGTCTTCACCATCATCGTCATTCCTCTTGGCATTATTTATGTATCTGTTCAGATGTTT TATGTGTCTACCTCCCGCCAGCTGAGGCGTCTGGACTCTGTCACCAGGTCCCCAATCTAC TCTCACTTCAGCGAGACCGTATCAGGTTTGCCAGTTATCCGTGCCTTTGAGCACCAGCAG CGATTTCTGAAACACAATGAGGTGAGGATTGACACCAACCAGAAATGTGTCTTTTCCTGG ATCACCTCCAACAGGTGGCTTGCAATTCGCCTGGAGCTGGTTGGGAACCTGACTGTCTTC TTTTCAGCCTTGATGATGGTTATTTATAGAGATACCCTAAGTGGGGACACTGTTGGCTTT GTTCTGTCCAATGCACTCAATATCACACAAACCCTGAACTGGCTGGTGAGGATGACATCA GAAATAGAGACCAACATTGTGGCTGTTGAGCGAATAACTGAGTACACAAAAGTGGAAAAT GAGGCACCCTGGGTGACTGATAAGAGGCCTCCGCCAGATTGGCCCAGCAAAGGCAAGATC CAGTTTAACAACTACCAAGTGCGGTACCGACCTGAGCTGGATCTGGTCCTCAGAGGGATC ACTTGTGACATCGGTAGCATGGAGAAGATTGGTGTGGTGGGCAGGACAGGAGCTGGAAAG TCATCCCTCACAAACTGCCTCTTCAGAATCTTAGAGGCTGCCGGTGGTCAGATTATCATT GATGGAGTAGATATTGCTTCCATTGGGCTCCACGACCTCCGAGAGAAGCTGACCATCATC CCCCAGGACCCCATCCTGTTCTCTGGAAGCCTGAGGATGAATCTCGACCCTTTCAACAAC TACTCAGATGAGGAGATTTGGAAGGCCTTGGAGCTGGCTCACCTCAAGTCTTTTGTGGCC AGCCTGCAACTTGGGTTATCCCACGAAGTGACAGAGGCTGGTGGCAACCTGAGCATAGGC CAGAGGCAGCTGCTGTGCCTGGGCAGGGCTCTGCTTCGGAAATCCAAGATCCTGGTCCTG GATGAGGCCACTGCTGCGGTGGATCTAGAGACAGACAACCTCATTCAGACGACCATCCAA AACGAGTTCGCCCACTGCACAGTGATCACCATCGCCCACAGGCTGCACACCATCATGGAC AGTGACAAGGTAATGGTCCTAGACAACGGGAAGATTATAGAGTGCGGCAGCCCTGAAGAA CTGCTACAAATCCCTGGACCCTTTTACTTTATGGCTAAGGAAGCTGGCATTGAGAATGTG AACAGCACAAAATTCTAG PF00005 ABC_tran PF00664 ABC_membrane component membrane component cell component intrinsic to membrane component integral to membrane function catalytic activity function ATP binding function hydrolase activity function hydrolase activity, acting on acid anhydrides function nucleotide binding function hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides function transporter activity function pyrophosphatase activity function purine nucleotide binding function nucleoside-triphosphatase activity function adenyl nucleotide binding function ATPase activity function hydrolase activity, acting on acid anhydrides, catalyzing transmembrane movement of substances function ATPase activity, coupled to transmembrane movement of substances function binding process cellular physiological process process transport process physiological process "
drug:(1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID	" experimental This compound belongs to the m-terphenyls. These are terphenyls whose structure contains the 1,3-diphenylbenzene skeleton. m-Terphenyls Organic Compounds Benzenoids Benzene and Substituted Derivatives Terphenyls Biphenyls and Derivatives Organic Phosphonic Acids Polyamines biphenyl phosphonic acid derivative phosphonic acid polyamine logP 1.82 ALOGPS logS -3.6 ALOGPS Water Solubility 1.17e-01 g/l ALOGPS logP 2.75 ChemAxon IUPAC Name {1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethyl}phosphonic acid ChemAxon Traditional IUPAC Name 1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethylphosphonic acid ChemAxon Molecular Weight 434.3161 ChemAxon Monoisotopic Weight 434.068426018 ChemAxon SMILES OC(CC1=CC=CC(=C1)C1=CC(=CC=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O ChemAxon Molecular Formula C20H20O7P2 ChemAxon InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27) ChemAxon InChIKey InChIKey=YXQQNSYZOQHKHD-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 135.29 ChemAxon Refractivity 109.55 ChemAxon Polarizability 41.4 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.69 ChemAxon pKa (strongest basic) -5.2 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 16086422 PubChem Substance 99443875 ChemSpider 17245076 PDB B08 BE0003350 Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) Involved in transferase activity Generates undecaprenyl pyrophosphate (UPP) from isopentenyl pyrophosphate (IPP). UPP is the precursor of glycosyl carrier lipid in the biosynthesis of bacterial cell wall polysaccharide components such as peptidoglycan and lipopolysaccharide uppS None 6.96 28444.0 Escherichia coli (strain K12) GenBank Gene Database U00096 UniProtKB P60472 UniProt Accession UPPS_ECOLI Di-trans,poly-cis-decaprenylcistransferase EC 2.5.1.31 UDS Undecaprenyl diphosphate synthase UPP synthetase >Undecaprenyl pyrophosphate synthetase MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANN GIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRL QERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQH VCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRE RRFGGTEPGDETA >762 bp GTGATGTTGTCTGCTACTCAACCACTTAGCGAAAAATTGCCAGCGCATGGCTGCCGTCAT GTTGCGATCATTATGGACGGCAATGGCCGCTGGGCAAAAAAGCAAGGGAAGATTCGTGCC TTTGGGCATAAAGCCGGGGCAAAATCCGTCCGCCGGGCTGTCTCTTTTGCGGCCAACAAC GGTATTGAGGCGTTAACGCTGTATGCCTTTAGTAGTGAAAACTGGAACCGACCAGCGCAG GAAGTCAGTGCGTTAATGGAACTGTTTGTGTGGGCGCTCGATAGCGAAGTAAAAAGTCTG CACCGACATAACGTGCGTCTGCGTATTATTGGCGATACCAGTCGCTTTAACTCGCGTTTG CAAGAACGTATTCGTAAATCTGAAGCGCTAACAGCCGGGAATACCGGTCTGACGCTGAAT ATTGCGGCGAACTACGGTGGACGTTGGGATATAGTCCAGGGAGTCAGGCAACTGGCTGAA AAGGTGCAGCAAGGAAACCTGCAACCAGATCAGATAGATGAAGAGATGCTAAACCAGCAT GTCTGTATGCATGAACTGGCCCCTGTAGATTTAGTAATTAGGACTGGGGGGGAGCATCGC ATTAGTAACTTTTTGCTTTGGCAAATTGCCTATGCCGAACTTTACTTTACAGATGTTCTC TGGCCCGATTTCGATGAACAAGACTTTGAAGGGGCGTTAAATGCCTTTGCTAATCGAGAG CGTCGTTTCGGCGGCACCGAGCCCGGTGATGAAACAGCCTGA PF01255 Prenyltransf function transferase activity function catalytic activity process metabolism process physiological process "
drug:(1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID	" experimental This compound belongs to the p-terphenyls. These are terphenyls whose structure contains the 1,4-diphenylbenzene skeleton. p-Terphenyls Organic Compounds Benzenoids Benzene and Substituted Derivatives Terphenyls Biphenyls and Derivatives Organic Phosphonic Acids Polyamines biphenyl phosphonic acid derivative phosphonic acid polyamine logP 1.84 ALOGPS logS -3.6 ALOGPS Water Solubility 1.04e-01 g/l ALOGPS logP 2.75 ChemAxon IUPAC Name {1-hydroxy-2-[3-(4-phenylphenyl)phenyl]-1-phosphonoethyl}phosphonic acid ChemAxon Traditional IUPAC Name 1-hydroxy-2-[3-(4-phenylphenyl)phenyl]-1-phosphonoethylphosphonic acid ChemAxon Molecular Weight 434.3161 ChemAxon Monoisotopic Weight 434.068426018 ChemAxon SMILES OC(CC1=CC=CC(=C1)C1=CC=C(C=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O ChemAxon Molecular Formula C20H20O7P2 ChemAxon InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27) ChemAxon InChIKey InChIKey=MPBUFKZCEBTBSK-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 135.29 ChemAxon Refractivity 109.55 ChemAxon Polarizability 41.53 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.69 ChemAxon pKa (strongest basic) -5.2 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 16122554 PubChem Substance 99443880 ChemSpider 17279473 PDB B28 BE0003350 Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) Involved in transferase activity Generates undecaprenyl pyrophosphate (UPP) from isopentenyl pyrophosphate (IPP). UPP is the precursor of glycosyl carrier lipid in the biosynthesis of bacterial cell wall polysaccharide components such as peptidoglycan and lipopolysaccharide uppS None 6.96 28444.0 Escherichia coli (strain K12) GenBank Gene Database U00096 UniProtKB P60472 UniProt Accession UPPS_ECOLI Di-trans,poly-cis-decaprenylcistransferase EC 2.5.1.31 UDS Undecaprenyl diphosphate synthase UPP synthetase >Undecaprenyl pyrophosphate synthetase MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANN GIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRL QERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQH VCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRE RRFGGTEPGDETA >762 bp GTGATGTTGTCTGCTACTCAACCACTTAGCGAAAAATTGCCAGCGCATGGCTGCCGTCAT GTTGCGATCATTATGGACGGCAATGGCCGCTGGGCAAAAAAGCAAGGGAAGATTCGTGCC TTTGGGCATAAAGCCGGGGCAAAATCCGTCCGCCGGGCTGTCTCTTTTGCGGCCAACAAC GGTATTGAGGCGTTAACGCTGTATGCCTTTAGTAGTGAAAACTGGAACCGACCAGCGCAG GAAGTCAGTGCGTTAATGGAACTGTTTGTGTGGGCGCTCGATAGCGAAGTAAAAAGTCTG CACCGACATAACGTGCGTCTGCGTATTATTGGCGATACCAGTCGCTTTAACTCGCGTTTG CAAGAACGTATTCGTAAATCTGAAGCGCTAACAGCCGGGAATACCGGTCTGACGCTGAAT ATTGCGGCGAACTACGGTGGACGTTGGGATATAGTCCAGGGAGTCAGGCAACTGGCTGAA AAGGTGCAGCAAGGAAACCTGCAACCAGATCAGATAGATGAAGAGATGCTAAACCAGCAT GTCTGTATGCATGAACTGGCCCCTGTAGATTTAGTAATTAGGACTGGGGGGGAGCATCGC ATTAGTAACTTTTTGCTTTGGCAAATTGCCTATGCCGAACTTTACTTTACAGATGTTCTC TGGCCCGATTTCGATGAACAAGACTTTGAAGGGGCGTTAAATGCCTTTGCTAATCGAGAG CGTCGTTTCGGCGGCACCGAGCCCGGTGATGAAACAGCCTGA PF01255 Prenyltransf function transferase activity function catalytic activity process metabolism process physiological process "
drug:(1-HYDROXYDODECANE-1,1-DIYL)BIS(PHOSPHONIC ACID)	" experimental This compound belongs to the organic phosphonic acids. These are organic compounds containing phosphonic acid. Organic Phosphonic Acids Organic Compounds Organophosphorus Compounds Organic Phosphonic Acids and Derivatives Organic Phosphonic Acids Polyamines polyamine logP 1.57 ALOGPS logS -2 ALOGPS Water Solubility 3.11e+00 g/l ALOGPS logP 2.07 ChemAxon IUPAC Name (1-hydroxy-1-phosphonododecyl)phosphonic acid ChemAxon Traditional IUPAC Name 1-hydroxy-1-phosphonododecylphosphonic acid ChemAxon Molecular Weight 346.294 ChemAxon Monoisotopic Weight 346.131026274 ChemAxon SMILES CCCCCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O ChemAxon Molecular Formula C12H28O7P2 ChemAxon InChI InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19) ChemAxon InChIKey InChIKey=KKVZONPEMODBBG-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 135.29 ChemAxon Refractivity 80.6 ChemAxon Polarizability 34.83 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.69 ChemAxon pKa (strongest basic) -5.2 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 4395717 PubChem Substance 99444344 ChemSpider 3597115 PDB H23 BE0003570 Geranylgeranyl pyrophosphate synthase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Geranylgeranyl pyrophosphate synthase Coenzyme transport and metabolism Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins GGPS1 1q43 Cytoplasm None 6.06 34870.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:4249 GeneCards GGPS1 GenBank Gene Database AB017971 GenBank Protein Database 4520350 UniProtKB O95749 UniProt Accession GGPPS_HUMAN Dimethylallyltranstransferase Farnesyltranstransferase Geranylgeranyl diphosphate synthase Geranyltranstransferase GGPP synthetase GGPPSase >Geranylgeranyl pyrophosphate synthetase MEKTQETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIIIEVTEMLHNAS LLIDDIEDNSKLRRGFPVAHSIYGIPSVINSANYVYFLGLEKVLTLDHPDAVKLFTRQLL ELHQGQGLDIYWRDNYTCPTEEEYKAMVLQKTGGLFGLAVGLMQLFSDYKEDLKPLLNTL GLFFQIRDDYANLHSKEYSENKSFCEDLTEGKFSFPTIHAIWSRPESTQVQNILRQRTEN IDIKKYCVHYLEDVGSFEYTRNTLKELEAKAYKQIDARGGNPELVALVKHLSKMFKEENE PF00348 polyprenyl_synt process primary metabolism process lipid metabolism process cellular lipid metabolism process isoprenoid metabolism process isoprenoid biosynthesis process physiological process process metabolism "
drug:(1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)	" experimental This compound belongs to the organic phosphonic acids. These are organic compounds containing phosphonic acid. Organic Phosphonic Acids Organic Compounds Organophosphorus Compounds Organic Phosphonic Acids and Derivatives Organic Phosphonic Acids Polyamines polyamine logP 0.15 ALOGPS logS -1.4 ALOGPS Water Solubility 1.10e+01 g/l ALOGPS logP -0.035 ChemAxon IUPAC Name (1-hydroxy-1-phosphonoheptyl)phosphonic acid ChemAxon Traditional IUPAC Name 1-hydroxy-1-phosphonoheptylphosphonic acid ChemAxon Molecular Weight 276.1611 ChemAxon Monoisotopic Weight 276.052775954 ChemAxon SMILES CCCCCCC(O)(P(O)(O)=O)P(O)(O)=O ChemAxon Molecular Formula C7H18O7P2 ChemAxon InChI InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14) ChemAxon InChIKey InChIKey=IJEGNOYPWRBKAE-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 135.29 ChemAxon Refractivity 57.59 ChemAxon Polarizability 23.73 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.69 ChemAxon pKa (strongest basic) -5.2 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5276520 PubChem Substance 99443301 ChemSpider 4440481 PDB 028 BE0003570 Geranylgeranyl pyrophosphate synthase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Geranylgeranyl pyrophosphate synthase Coenzyme transport and metabolism Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins GGPS1 1q43 Cytoplasm None 6.06 34870.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:4249 GeneCards GGPS1 GenBank Gene Database AB017971 GenBank Protein Database 4520350 UniProtKB O95749 UniProt Accession GGPPS_HUMAN Dimethylallyltranstransferase Farnesyltranstransferase Geranylgeranyl diphosphate synthase Geranyltranstransferase GGPP synthetase GGPPSase >Geranylgeranyl pyrophosphate synthetase MEKTQETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIIIEVTEMLHNAS LLIDDIEDNSKLRRGFPVAHSIYGIPSVINSANYVYFLGLEKVLTLDHPDAVKLFTRQLL ELHQGQGLDIYWRDNYTCPTEEEYKAMVLQKTGGLFGLAVGLMQLFSDYKEDLKPLLNTL GLFFQIRDDYANLHSKEYSENKSFCEDLTEGKFSFPTIHAIWSRPESTQVQNILRQRTEN IDIKKYCVHYLEDVGSFEYTRNTLKELEAKAYKQIDARGGNPELVALVKHLSKMFKEENE PF00348 polyprenyl_synt process primary metabolism process lipid metabolism process cellular lipid metabolism process isoprenoid metabolism process isoprenoid biosynthesis process physiological process process metabolism "
drug:(1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID)	" experimental This compound belongs to the organic phosphonic acids. These are organic compounds containing phosphonic acid. Organic Phosphonic Acids Organic Compounds Organophosphorus Compounds Organic Phosphonic Acids and Derivatives Organic Phosphonic Acids Polyamines polyamine logP 0.7 ALOGPS logS -1.6 ALOGPS Water Solubility 8.20e+00 g/l ALOGPS logP 0.81 ChemAxon IUPAC Name (1-hydroxy-1-phosphonononyl)phosphonic acid ChemAxon Traditional IUPAC Name 1-hydroxy-1-phosphonononylphosphonic acid ChemAxon Molecular Weight 304.2143 ChemAxon Monoisotopic Weight 304.084076082 ChemAxon SMILES CCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O ChemAxon Molecular Formula C9H22O7P2 ChemAxon InChI InChI=1S/C9H22O7P2/c1-2-3-4-5-6-7-8-9(10,17(11,12)13)18(14,15)16/h10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16) ChemAxon InChIKey InChIKey=COHUUYPEYRMWTH-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 135.29 ChemAxon Refractivity 66.79 ChemAxon Polarizability 27.94 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.69 ChemAxon pKa (strongest basic) -5.2 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5276507 PubChem Substance 99443402 ChemSpider 4440469 PDB 252 BE0003570 Geranylgeranyl pyrophosphate synthase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Geranylgeranyl pyrophosphate synthase Coenzyme transport and metabolism Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins GGPS1 1q43 Cytoplasm None 6.06 34870.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:4249 GeneCards GGPS1 GenBank Gene Database AB017971 GenBank Protein Database 4520350 UniProtKB O95749 UniProt Accession GGPPS_HUMAN Dimethylallyltranstransferase Farnesyltranstransferase Geranylgeranyl diphosphate synthase Geranyltranstransferase GGPP synthetase GGPPSase >Geranylgeranyl pyrophosphate synthetase MEKTQETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIIIEVTEMLHNAS LLIDDIEDNSKLRRGFPVAHSIYGIPSVINSANYVYFLGLEKVLTLDHPDAVKLFTRQLL ELHQGQGLDIYWRDNYTCPTEEEYKAMVLQKTGGLFGLAVGLMQLFSDYKEDLKPLLNTL GLFFQIRDDYANLHSKEYSENKSFCEDLTEGKFSFPTIHAIWSRPESTQVQNILRQRTEN IDIKKYCVHYLEDVGSFEYTRNTLKELEAKAYKQIDARGGNPELVALVKHLSKMFKEENE PF00348 polyprenyl_synt process primary metabolism process lipid metabolism process cellular lipid metabolism process isoprenoid metabolism process isoprenoid biosynthesis process physiological process process metabolism "
drug:(1-Methyl-1h-Imidazol-2-Yl)-(3-Methyl-4-{3-[(Pyridin-3-Ylmethyl)-Amino]-Propoxy}-Benzofuran-2-Yl)-Methanone	" experimental This compound belongs to the benzofurans. These are organic compounds containing a benzene ring fused to a furan. Benzofurans Organic Compounds Heterocyclic Compounds Benzofurans Phenol Ethers Alkyl Aryl Ethers Pyridines and Derivatives N-substituted Imidazoles Furans Ketones Enolates Dialkylamines Polyamines phenol ether alkyl aryl ether benzene pyridine n-substituted imidazole azole imidazole furan ketone secondary amine polyamine secondary aliphatic amine enolate ether amine carbonyl group organonitrogen compound Dietary Supplements Micronutrients Supplements logP 2.83 ALOGPS logS -4 ALOGPS Water Solubility 4.25e-02 g/l ALOGPS logP 2.55 ChemAxon IUPAC Name [3-({3-methyl-2-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-benzofuran-4-yl}oxy)propyl](pyridin-3-ylmethyl)amine ChemAxon Traditional IUPAC Name [3-({3-methyl-2-[(1-methylimidazol-2-yl)carbonyl]-1-benzofuran-4-yl}oxy)propyl](pyridin-3-ylmethyl)amine ChemAxon Molecular Weight 404.4617 ChemAxon Monoisotopic Weight 404.184840654 ChemAxon SMILES CN1C=CN=C1C(=O)C1=C(C)C2=C(O1)C=CC=C2OCCCNCC1=CN=CC=C1 ChemAxon Molecular Formula C23H24N4O3 ChemAxon InChI InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3 ChemAxon InChIKey InChIKey=VZBQJKIOAOUYJL-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 82.18 ChemAxon Refractivity 114.23 ChemAxon Polarizability 44.88 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.99 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 446386 PubChem Substance 46505140 ChemSpider 393760 PDB R64 BE0001502 Glycylpeptide N-tetradecanoyltransferase Yeast # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glycylpeptide N-tetradecanoyltransferase Involved in glycylpeptide N-tetradecanoyltransferase activity Adds a myristoyl group to the N-terminal glycine residue of certain cellular proteins. Substrate specificity requires an N- terminal glycine in the nascent polypeptide substrates. Ser is present at position 5 in almost all known N-myristoyl proteins and Lys is commonly encountered at postion 6. Basic residues are preferred at positions 7 and 8 NMT1 Cytoplasm None 6.44 51878.0 Yeast GenBank Gene Database M80544 GenBank Protein Database 170884 UniProtKB P30418 UniProt Accession NMT_CANAL EC 2.3.1.97 Myristoyl-CoA:protein N-myristoyltransferase NMT Peptide N- myristoyltransferase >Glycylpeptide N-tetradecanoyltransferase MSGDNTGNKSNSAPSKSIEELLKLLAMGQELSPAQQKEMKDYKFWKTQPVPSLSETVTEE GPIDKLKTPEDVPNDPLPLISDFEWSTLDIDDNLQLDELYKLLYDNYVEDIDATFRFKYS HEFFQWALKPPGWRKDWHVGVRVKSTGKLVAFIAATPVTFKLNKSNKVIDSVEINFLCIH KKLRNKRLAPVLIKEITRRVNKQNIWQALYTGGSILPTPLTTCRYQHRPINWSKLHDVGF SHLPPNQTKSSMVASYTLPNNPKLKGLRPMTGKDVSTVLSLLYKYQERFDIVQLFTEEEF KHWMLGHDENSDSNVVKSYVVEDENGIITDYFSYYLLPFTVLDNAQHDELGIAYLFYYAS DSFEKPNYKKRLNELITDALITSKKFGVDVFNCLTCQDNTYFLKDCKFGSGDGFLNYYLF NYRTFPMDGGIDKKTKEVVEDQTSGIGVVLL >1356 bp ATGTCGGGAGATAACACAGGGAATAAATCCAATTCAGCACCTTCAAAATCAATTGAAGAA TTGTTGAAATTATTGGCTATGGGACAAGAATTATCCCCGGCTCAACAAAAGGAAATGAAA GATTATAAATTTTGGAAGACTCAACCTGTACCATCATTAAGTGAAACCGTCACTGAAGAA GGTCCTATTGATAAATTGAAAACTCCAGAAGATGTTCCTAATGATCCATTACCATTGATC AGTGATTTTGAATGGAGTACTTTAGATATTGACGATAATTTACAATTGGATGAATTATAT AAATTATTATATGATAATTATGTTGAAGATATTGATGCCACATTTAGATTCAAATATAGT CATGAATTTTTCCAATGGGCTTTGAAACCACCGGGATGGAGAAAAGATTGGCATGTTGGG GTTAGAGTGAAATCAACTGGGAAATTAGTAGCTTTTATAGCTGCTACTCCGGTCACTTTT AAATTAAATAAATCAAATAAAGTGATTGATTCAGTGGAAATCAACTTTTTATGTATTCAT AAAAAATTAAGAAATAAGAGATTAGCCCCTGTATTAATCAAAGAAATCACTCGTAGGGTT AATAAACAAAACATTTGGCAAGCATTATATACTGGTGGATCGATTTTACCTACACCATTG ACAACTTGTCGTTATCAACATCGCCCAATCAATTGGTCGAAATTGCATGATGTGGGGTTC AGTCATTTACCTCCAAATCAAACGAAAAGCAGCATGGTGGCAAGTTATACATTACCTAAT AATCCTAAATTGAAAGGTTTACGTCCAATGACTGGGAAAGATGTTTCCACCGTATTATCT TTATTGTATAAATATCAAGAACGATTTGATATTGTACAACTTTTCACCGAAGAAGAATTT AAACATTGGATGTTGGGTCATGATGAAAATTCAGATTCTAATGTGGTTAAAAGTTATGTA GTTGAAGATGAAAATGGGATTATTACCGATTATTTTTCATATTATTTGTTACCATTCACA GTATTAGACAATGCTCAACATGATGAATTAGGAATTGCTTATTTGTTTTATTATGCCAGT GATTCCTTTGAAAAACCAAATTATAAAAAGAGATTAAATGAATTAATCACTGATGCATTA ATTACCAGTAAAAAATTTGGAGTTGATGTTTTCAATTGTTTAACTTGTCAAGATAATACT TATTTCTTAAAAGATTGTAAATTTGGTAGTGGTGATGGTTTTTTAAATTATTATCTTTTT AATTATAGAACATTCCCTATGGATGGAGGAATTGATAAAAAGACAAAAGAAGTTGTCGAA GATCAAACAAGTGGTATAGGTGTAGTTTTATTATAA PF01233 NMT PF02799 NMT_C function transferase activity function transferase activity, transferring acyl groups function transferase activity, transferring groups other than amino-acyl groups function acyltransferase activity function N-acyltransferase activity function catalytic activity function glycylpeptide N-tetradecanoyltransferase activity process biopolymer modification process N-terminal protein myristoylation process protein modification process physiological process process metabolism process protein amino acid lipidation process macromolecule metabolism process protein myristoylation process biopolymer metabolism process protein amino acid myristoylation BE0004329 Glycylpeptide N-tetradecanoyltransferase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glycylpeptide N-tetradecanoyltransferase 1 Involved in glycylpeptide N-tetradecanoyltransferase ac Adds a myristoyl group to the N-terminal glycine residue of certain cellular and viral proteins NMT1 17q21.31 Cytoplasm None 7.91 56805.9 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7857 GeneCards NMT1 GenBank Gene Database AF043324 GenBank Protein Database 3005063 UniProtKB P30419 UniProt Accession NMT1_HUMAN Myristoyl-CoA:protein N-myristoyltransferase 1 NMT 1 Peptide N-myristoyltransferase 1 Type I N-myristoyltransferase >Glycylpeptide N-tetradecanoyltransferase 1 MADESETAVKPPAPPLPQMMEGNGNGHEHCSDCENEEDNSYNRGGLSPANDTGAKKKKKK QKKKKEKGSETDSAQDQPVKMNSLPAERIQEIQKAIELFSVGQGPAKTMEEASKRSYQFW DTQPVPKLGEVVNTHGPVEPDKDNIRQEPYTLPQGFTWDALDLGDRGVLKELYTLLNENY VEDDDNMFRFDYSPEFLLWALRPPGWLPQWHCGVRVVSSRKLVGFISAIPANIHIYDTEK KMVEINFLCVHKKLRSKRVAPVLIREITRRVHLEGIFQAVYTAGVVLPKPVGTCRYWHRS LNPRKLIEVKFSHLSRNMTMQRTMKLYRLPETPKTAGLRPMETKDIPVVHQLLTRYLKQF HLTPVMSQEEVEHWFYPQENIIDTFVVENANGEVTDFLSFYTLPSTIMNHPTHKSLKAAY SFYNVHTQTPLLDLMSDALVLAKMKGFDVFNALDLMENKTFLEKLKFGIGDGNLQYYLYN WKCPSMGAEKVGLVLQ >1491 bp ATGGCGGACGAGAGTGAGACAGCAGTGAAGCCGCCGGCACCTCCGCTGCCGCAGATGATG GAAGGGAACGGGAACGGCCATGAGCACTGCAGCGATTGCGAGAATGAGGAGGACAACAGC TACAACCGGGGTGGTTTGAGTCCAGCCAATGACACTGGAGCCAAAAAGAAGAAAAAGAAA CAAAAAAAGAAGAAAGAAAAAGGCAGTGAGACAGATTCAGCCCAGGATCAGCCTGTGAAG ATGAACTCTTTGCCAGCAGAGAGGATCCAGGAAATACAGAAGGCCATTGAGCTGTTCTCA GTGGGTCAGGGACCTGCCAAAACCATGGAGGAGGCTAGCAAGCGAAGCTACCAGTTCTGG GATACGCAGCCCGTCCCCAAGCTGGGCGAAGTGGTGAACACCCATGGCCCCGTGGAGCCT GACAAGGACAATATCCGCCAGGAGCCCTACACCCTGCCCCAGGGCTTCACCTGGGATGCT TTGGACTTGGGCGATCGTGGTGTGCTAAAAGAACTGTACACCCTCCTGAATGAGAACTAT GTGGAAGATGATGACAACATGTTCCGATTTGATTATTCCCCGGAGTTTCTTTTGTGGGCT CTCCGGCCACCCGGCTGGCTCCCCCAGTGGCACTGTGGGGTTCGAGTGGTCTCAAGTCGG AAATTGGTTGGGTTCATTAGCGCCATCCCAGCAAACATCCATATCTATGACACAGAGAAG AAGATGGTAGAGATCAACTTCCTGTGTGTCCACAAGAAGCTGCGTTCCAAGAGGGTTGCT CCAGTTCTGATCCGAGAGATCACCAGGCGGGTTCACCTGGAGGGCATCTTCCAAGCAGTT TACACTGCCGGGGTGGTACTACCAAAGCCCGTTGGCACCTGCAGGTATTGGCATCGGTCC CTAAACCCACGGAAGCTGATTGAAGTGAAGTTCTCCCACCTGAGCAGAAATATGACCATG CAGCGCACCATGAAGCTCTACCGACTGCCAGAGACTCCCAAGACAGCTGGGCTGCGACCA ATGGAAACAAAGGACATTCCAGTAGTGCACCAGCTCCTCACCAGGTACTTGAAGCAATTT CACCTTACGCCCGTCATGAGCCAGGAGGAGGTGGAGCACTGGTTCTACCCCCAGGAGAAT ATCATCGACACTTTCGTGGTGGAGAACGCAAACGGAGAGGTGACAGATTTCCTGAGCTTT TATACGCTGCCCTCCACCATCATGAACCATCCAACCCACAAGAGTCTCAAAGCTGCTTAT TCTTTCTACAACGTTCACACCCAGACCCCTCTTCTAGACCTCATGAGCGACGCCCTTGTC CTCGCCAAAATGAAAGGGTTTGATGTGTTCAATGCACTGGATCTCATGGAGAACAAAACC TTCCTGGAGAAGCTCAAGTTTGGCATAGGGGACGGCAACCTGCAGTATTACCTTTACAAT TGGAAATGCCCCAGCATGGGGGCAGAGAAGGTTGGACTGGTGCTACAATAA PF01233 NMT PF02799 NMT_C function transferase activity function transferase activity, transferring acyl groups function transferase activity, transferring groups other than amino-acyl groups function acyltransferase activity function N-acyltransferase activity function catalytic activity function glycylpeptide N-tetradecanoyltransferase activity process protein modification process physiological process process metabolism process protein amino acid lipidation process macromolecule metabolism process protein myristoylation process biopolymer metabolism process protein amino acid myristoylation process biopolymer modification process N-terminal protein myristoylation "
drug:(1-Tert-Butyl-5-Hydroxy-1h-Pyrazol-4-Yl)-(6-Methanesulfonyl-4'-Methoxy-2-Methyl-Biphenyl-3-Yl)-Methanone	" experimental This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Acetophenones Anisoles Benzoyl Derivatives Toluenes Alkyl Aryl Ethers Pyrazoles Ketones Polyamines Enolates acetophenone phenol ether anisole benzoyl toluene alkyl aryl ether pyrazole azole ketone polyamine enolate ether amine carbonyl group organonitrogen compound logP 4.06 ALOGPS logS -5 ALOGPS Water Solubility 4.36e-03 g/l ALOGPS logP 4.21 ChemAxon IUPAC Name {4-[(1-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)carbonyl]-2-(4-methoxyphenyl)-3-methylphenyl}(methyl)-$l^{4}-sulfanediol ChemAxon Traditional IUPAC Name {4-[(1-tert-butyl-5-hydroxypyrazol-4-yl)carbonyl]-2-(4-methoxyphenyl)-3-methylphenyl}(methyl)-$l^{4}-sulfanediol ChemAxon Molecular Weight 444.544 ChemAxon Monoisotopic Weight 444.171892706 ChemAxon SMILES COC1=CC=C(C=C1)C1=C(C)C(=CC=C1S(C)(O)O)C(=O)C1=C(O)N(N=C1)C(C)(C)C ChemAxon Molecular Formula C23H28N2O5S ChemAxon InChI InChI=1S/C23H28N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27-29H,1-6H3 ChemAxon InChIKey InChIKey=GXVKJVRSQXCDKX-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 104.81 ChemAxon Refractivity 133.46 ChemAxon Polarizability 48.38 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 5.9 ChemAxon pKa (strongest basic) 1.24 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5287556 PubChem Substance 46508138 PDB 869 BE0000455 4-hydroxyphenylpyruvate dioxygenase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 4-hydroxyphenylpyruvate dioxygenase Amino acid transport and metabolism HPD 12q24-qter None 7.01 44804.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5147 GenAtlas HPD GeneCards HPD GenBank Gene Database U29895 GenBank Protein Database 3860238 UniProtKB P32754 UniProt Accession HPPD_HUMAN 4-hydroxyphenylpyruvic acid oxidase 4HPPD EC 1.13.11.27 HPD HPPDase >4-hydroxyphenylpyruvate dioxygenase TTYSDKGAKPERGRFLHFHSVTFWVGNAKQAASFYCSKMGFEPLAYRGLETGSREVVSHV IKQGKIVFVLSSALNPWNKEMGDHLVKHGDGVKDIAFEVEDCDYIVQKARERGAKIMREP WVEQDKFGKVKFAVLQTYGDTTHTLVEKMNYIGQFLPGYEAPAFMDPLLPKLPKCSLEMI DHIVGNQPDQEMVSASEWYLKNLQFHRFWSVDDTQVHTEYSSLRSIVVANYEESIKMPIN EPAPGKKKSQIQEYVDYNGGAGVQHIALKTEDIITAIRHLRERGLEFLSVPSTYYKQLRE KLKTAKIKVKENIDALEELKILVDYDEKGYLLQIFTKPVQDRPTLFLEVIQRHNHQGFGA GNFNSLFKAFEEEQNLRGNLTNMETNGVVPGM >1182 bp ATGACGACTTACAGTGACAAAGGGGCAAAGCCTGAGAGAGGCCGATTCCTCCACTTCCAC TCTGTGACCTTCTGGGTTGGCAACGCCAAGCAGGCCGCGTCATTCTACTGCAGCAAGATG GGCTTTGAACCTCTAGCCTACAGGGGCCTGGAGACCGGTTCCCGGGAGGTGGTCAGCCAT GTAATCAAACAAGGGAAGATTGTGTTTGTCCTCTCCTCAGCGCTCAACCCCTGGAACAAA GAGATGGGCGATCACCTGGTGAAACACGGTGACGGAGTGAAGGACATTGCGTTCGAGGTG GAAGATTGTGACTACATCGTGCAGAAAGCACGGGAACGGGGCGCCAAAATCATGCGGGAG CCCTGGGTAGAGCAAGACAAGTTTGGGAAGGTGAAGTTTGCTGTGCTGCAGACGTATGGG GACACCACACACACCCTGGTGGAGAAGATGAACTACATCGGCCAATTCTTGCCTGGATAT GAGCCCCCAGCGTTCATGGACCCCCTACTTCCTAAACTGCCCAAATGCAGTCTGGAGATG ATCGACCACATTGTGGGAAACCAGCCTGATCAGGAGATGGTGTCCGCCTCCGAATGGTAC CTGAAAAACCTGCAGTTCCACCGCTTCTGGTCCGTGGATGACACGCAGGTGCACACGGAA TATAGCTCTCTGCGATCCATTGTGGTGGCCAACTATGAAGAGTCCATCAAGATGCCCATC AATGAGCCAGCGCCTGGCAAGAAGAAGTCCCAGATCCAGGAATATGTGGACTATAACGGG GGCGCTGGGGTCCAGCACATCGCTCTCAAGACCGAAGACATCATCACAGCGATTCGCCAC TTGAGAGAGAGAGGCCTGGAGTTCTTATCTGTTCCCTCCACGTACTACAAACAACTGCGG GAGAAGCTGAAGACGGCCAAGATCAAGGTGAAGGAGAACATTGATGCCCTGGAGGAGCTG AAAATCCTGGTGGACTACGACGAGAAAGGCTACCTCCTGCAGATCTTCACCAAACCGGTG CAGGACCGGCCCACGCTCTTCCTGGAAGTCATCCAGCGCCACAACCACCAGGGTTTTGGA GCCGGCAACTTCAACTCACTGTTCAAGGCTTTCGAGGAGGAGCAGAACCTGCGGGGTAAC CTCACCAACATGGAGACCAATGGGGTGGTGCCCGGCATGTAA PF00903 Glyoxalase function oxidoreductase activity function oxidoreductase activity, acting on single donors with incorporation of molecular oxygen function oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen function 4-hydroxyphenylpyruvate dioxygenase activity function catalytic activity process amino acid and derivative metabolism process aromatic amino acid family metabolism process physiological process process metabolism process cellular metabolism process amino acid metabolism "
drug:(10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE	" experimental This compound belongs to the androgens and derivatives. These are hydroxylated C19 steroid hormones. They are known to favour the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Androgens and Derivatives Organic Compounds Lipids Steroids and Steroid Derivatives Androgens and Derivatives Ketosteroids Hydroxysteroids Secondary Alcohols Ketones Cyclic Alcohols and Derivatives Polyamines cyclic alcohol ketone secondary alcohol polyamine alcohol carbonyl group logP 2.99 ALOGPS logS -3.9 ALOGPS Water Solubility 3.33e-02 g/l ALOGPS logP 3.37 ChemAxon IUPAC Name (1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one ChemAxon Traditional IUPAC Name epitestosterone ChemAxon Molecular Weight 288.4244 ChemAxon Monoisotopic Weight 288.20893014 ChemAxon SMILES [H][C@@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C ChemAxon Molecular Formula C19H28O2 ChemAxon InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 ChemAxon InChIKey InChIKey=MUMGGOZAMZWBJJ-KZYORJDKSA-N ChemAxon Polar Surface Area (PSA) 37.3 ChemAxon Refractivity 84.43 ChemAxon Polarizability 33.8 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 19.09 ChemAxon pKa (strongest basic) -0.88 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10204 PubChem Substance 99444239 ChemSpider 9789 PDB FFA BE0000126 Aldo-keto reductase family 1 member C1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aldo-keto reductase family 1 member C1 Involved in oxidoreductase activity Converts progesterone to its inactive form, 20alpha- dihydroxyprogesterone (20alpha-OHP). In the liver and intestine, may have a role in the transport of bile. May have a role in monitoring the intrahepatic bile acid concentration. May play a role in myelin formation AKR1C1 10p15-p14 Cytoplasm None 7.99 36789.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:384 GenAtlas AKR1C1 GeneCards AKR1C1 GenBank Gene Database M86609 GenBank Protein Database 181549 UniProtKB Q04828 UniProt Accession AK1C1_HUMAN 20-alpha- hydroxysteroid dehydrogenase 20-alpha-HSD Chlordecone reductase homolog HAKRC DD1/DD2 Dihydrodiol dehydrogenase 1/2 EC 1.1.1.- EC 1.1.1.149 EC 1.3.1.20 HBAB High- affinity hepatic bile acid-binding protein Trans- 1,2-dihydrobenzene-1,2-diol dehydrogenase >Aldo-keto reductase family 1 member C1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQ VGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPV SVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKP GLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPV LCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLN RNVRYLTLDIFAGPPNYPFSDEY >972 bp ATGGATTCGAAATATCAGTGTGTGAAGCTGAATGATGGTCACTTCATGCCTGTCCTGGGA TTTGGCACCTATGCGCCTGCAGAGGTTCCTAAAAGTAAAGCTTTAGAGGCCACCAAATTG GCAATTGAAGCTGGCTTCCGCCATATTGATTCTGCTCATTTATACAATAATGAGGAGCAG GTTGGACTGGCCATCCGAAGCAAGATTGCAGATGGCAGTGTGAAGAGAGAAGACATATTC TACACTTCAAAGCTTTGGTGCAATTCCCATCGACCAGAGTTGGTCCGACCAGCCTTGGAA AGGTCACTGAAAAATCTTCAATTGGATTATGTTGACCTCTACCTTATTCATTTTCCAGTG TCTGTAAAGCCAGGTGAGGAAGTGATCCCAAAAGATGAAAATGGAAAAATACTATTTGAC ACAGTGGATCTCTGTGCCACGTGGGAGGCCGTGGAGAAGTGTAAAGATGCAGGATTGGCC AAGTCCATCGGGGTGTCCAACTTCAACCGCAGGCAGCTGGAGATGATCCTCAACAAGCCA GGGCTCAAGTACAAGCCTGTCTGCAACCAGGTGGAATGTCATCCTTACTTCAACCAGAGA AAACTGCTGGATTTCTGCAAGTCAAAAGACATTGTTCTGGTTGCCTATAGTGCTCTGGGA TCCCACCGAGAAGAACCATGGGTGGACCCGAACTCCCCGGTGCTCTTGGAGGACCCAGTC CTTTGTGCCTTGGCAAAAAAGCACAAGCGAACCCCAGCCCTGATTGCCCTGCGCTACCAG CTACAGCGTGGGGTTGTGGTCCTGGCCAAGAGCTACAATGAGCAGCGCATCAGACAGAAC GTGCAGGTGTTTGAATTCCAGTTGACTTCAGAGGAGATGAAAGCCATAGATGGCCTAAAC AGAAATGTGCGATATTTGACCCTTGATATTTTTGCTGGCCCCCCTAATTATCCATTTTCT GATGAATATTAA PF00248 Aldo_ket_red function catalytic activity function oxidoreductase activity BE0000622 Aldo-keto reductase family 1 member C2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aldo-keto reductase family 1 member C2 Involved in oxidoreductase activity Works in concert with the 5alpha/5beta-steroid reductases to convert steroid hormones into the 3alpha/5alpha and 3alpha/5beta-tetrahydrosteroids. Catalyzes the inactivation of the most potent androgen 5-alpha-dihydrotestosterone (5alpha-DHT) to 5-alpha-androstane-3alpha,17beta-diol (3-alpha-diol) AKR1C2 10p15-p14 Cytoplasm (Potential) None 7.55 36736.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:385 GenAtlas AKR1C2 GeneCards AKR1C2 GenBank Gene Database U05598 GenBank Protein Database 531160 UniProtKB P52895 UniProt Accession AK1C2_HUMAN 3-alpha-HSD3 Chlordecone reductase homolog HAKRD DD/BABP DD2 Dihydrodiol dehydrogenase 2 Dihydrodiol dehydrogenase/bile acid-binding protein EC 1.-.-.- EC 1.1.1.213 EC 1.3.1.20 Trans-1,2- dihydrobenzene-1,2-diol dehydrogenase Type III 3- alpha-hydroxysteroid dehydrogenase >Aldo-keto reductase family 1 member C2 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQ VGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPV SVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKP GLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPV LCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLN RNVRYLTLDIFAGPPNYPFSDEY >972 bp ATGGATTCGAAATACCAGTGTGTGAAGCTGAATGATGGTCACTTCATGCCTGTCCTGGGA TTTGGCACCTATGCGCCTGCAGAGGTTCCTAAAAGTAAAGCTCTAGAGGCCGTCAAATTG GCAATAGAAGCCGGGTTCCACCATATTGATTCTGCACATGTTTACAATAATGAGGAGCAG GTTGGACTGGCCATCCGAAGCAAGATTGCAGATGGCAGTGTGAAGAGAGAAGACATATTC TACACTTCAAAGCTTTGGAGCAATTCCCATCGACCAGAGTTGGTCCGACCAGCCTTGGAA AGGTCACTGAAAAATCTTCAATTGGACTATGTTGACCTCTATCTTATTCATTTTCCAGTG TCTGTAAAGCCAGGTGAGGAAGTGATCCCAAAAGATGAAAATGGAAAAATACTATTTGAC ACAGTGGATCTCTGTGCCACGTGGGAGGCCATGGAGAAGTGTAAAGATGCAGGATTGGCC AAGTCCATCGGGGTGTCCAACTTCAACCACAGGCTGCTGGAGATGATCCTCAACAAGCCA GGGCTCAAGTACAAGCCTGTCTGCAACCAGGTGGAATGTCATCCTTACTTCAACCAGAGA AAACTGCTGGATTTCTGCAAGTCAAAAGACATTGTTCTGGTTGCCTATAGTGCTCTGGGA TCCCATCGAGAAGAACCATGGGTGGACCCGAACTCCCCGGTGCTCTTGGAGGACCCAGTC CTTTGTGCCTTGGCAAAAAAGCACAAGCGAACCCCAGCCCTGATTGCCCTGCGCTACCAG CTGCAGCGTGGGGTTGTGGTCCTGGCCAAGAGCTACAATGAGCAGCGCATCAGACAGAAC GTGCAGGTGTTTGAATTCCAGTTGACTTCAGAGGAGATGAAAGCCATAGATGGCCTAAAC AGAAATGTGCGATATTTGACCCTTGATATTTTTGCTGGCCCCCCTAATTATCCATTTTCT GATGAATATTAA PF00248 Aldo_ket_red function catalytic activity function oxidoreductase activity "
drug:(10E,12Z)-octadeca-10,12-dienoic acid	" experimental This compound belongs to the lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic Acids and Derivatives Organic Compounds Lipids Lineolic Acids and Derivatives Unsaturated Fatty Acids Straight Chain Fatty Acids Polyamines Enolates Carboxylic Acids enolate polyamine carboxylic acid carboxylic acid derivative 10-TRANS-12-CIS-OCTADECADIENOIC ACID 10E,12Z-octadecadienoic acid 10E,Z12-CLA logP 7.1 ALOGPS logS -6.3 ALOGPS Water Solubility 1.49e-04 g/l ALOGPS logP 6.42 ChemAxon IUPAC Name (10E,12Z)-octadeca-10,12-dienoic acid ChemAxon Traditional IUPAC Name (10E,12Z)-octadeca-10,12-dienoic acid ChemAxon Molecular Weight 280.4455 ChemAxon Monoisotopic Weight 280.240230268 ChemAxon SMILES CCCCC\C=C/C=C/CCCCCCCCC(O)=O ChemAxon Molecular Formula C18H32O2 ChemAxon InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+ ChemAxon InChIKey InChIKey=GKJZMAHZJGSBKD-NMMTYZSQSA-N ChemAxon Polar Surface Area (PSA) 37.3 ChemAxon Refractivity 88.52 ChemAxon Polarizability 36.57 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 5.02 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon ChEBI 44526 PubChem Compound 5282800 PubChem Substance 46507143 PDB ODD BE0003358 Putative aminooxidase Propionibacterium acnes (strain KPA171202 / DSM 16379) unknown Putative aminooxidase Involved in oxidoreductase activity PPA1039 None 4.81 49022.0 Propionibacterium acnes (strain KPA171202 / DSM 16379) GenBank Gene Database AE017283 UniProtKB Q6A8X5 UniProt Accession Q6A8X5_PROAC >Putative aminooxidase MSISKDSRIAIIGAGPAGLAAGMYLEQAGFHDYTILERTDHVGGKCHSPNYHGRRYEMGA IMGVPSYDTIQEIMDRTGDKVDGPKLRREFLHEDGEIYVPEKDPVRGPQVMAAVQKLGQL LATKYQGYDANGHYNKVHEDLMLPFDEFLALNGCEAARDLWINPFTAFGYGHFDNVPAAY VLKYLDFVTMMSFAKGDLWTWADGTQAMFEHLNATLEHPAERNVDITRITREDGKVHIHT TDWDRESDVLVLTVPLEKFLDYSDADDDEREYFSKIIHQQYMVDACLVKEYPTISGYVPD NMRPERLGHVMVYYHRWADDPHQIITTYLLRNHPDYADKTQEECRQMVLDDMETFGHPVE KIIEEQTWYYFPHVSSEDYKAGWYEKVEGMQGRRNTFYAGEIMSFGNFDEVCHYSKDLVT RFFV >1275 bp ATGTCCATCTCGAAGGATTCACGTATCGCCATCATCGGCGCTGGCCCGGCCGGGCTGGCT GCCGGAATGTACCTCGAACAGGCCGGATTTCACGACTACACGATCCTGGAACGCACCGAC CACGTCGGAGGCAAGTGCCACTCACCGAACTACCACGGCCGTCGTTATGAGATGGGGGCC ATCATGGGCGTCCCCAGTTACGACACCATCCAGGAGATCATGGATCGCACTGGCGACAAG GTCGACGGGCCGAAACTGCGTCGCGAGTTCCTGCACGAGGACGGCGAGATCTACGTCCCG GAAAAGGATCCAGTGCGTGGTCCGCAGGTCATGGCAGCAGTGCAGAAGCTGGGCCAGTTG CTCGCGACGAAGTACCAGGGATATGACGCCAACGGCCACTACAACAAGGTTCACGAGGAC CTCATGCTGCCCTTCGACGAGTTCCTCGCCCTCAACGGGTGCGAGGCCGCCCGAGACCTG TGGATCAACCCCTTCACGGCCTTCGGCTACGGGCACTTCGACAACGTCCCGGCCGCCTAC GTGCTGAAGTACCTCGACTTCGTCACCATGATGTCCTTTGCCAAGGGAGATCTGTGGACG TGGGCCGACGGCACCCAGGCGATGTTCGAGCACCTCAACGCCACCCTGGAGCACCCGGCC GAACGCAACGTTGACATCACTCGCATCACCCGCGAGGACGGCAAGGTCCACATCCACACC ACGGACTGGGATCGCGAGTCCGACGTCCTCGTCCTCACCGTCCCGCTGGAAAAGTTCCTC GACTACTCCGACGCGGACGATGACGAGCGGGAGTACTTCTCGAAGATCATCCACCAGCAG TACATGGTGGATGCCTGCCTGGTGAAGGAGTACCCGACCATCTCCGGGTACGTCCCCGAC AACATGAGGCCCGAACGTCTCGGGCACGTCATGGTTTACTACCACCGCTGGGCTGATGAT CCGCACCAGATCATCACGACCTACCTGCTACGTAACCATCCGGACTACGCGGACAAGACT CAGGAGGAGTGCCGCCAGATGGTCCTCGACGACATGGAGACCTTCGGTCATCCGGTCGAG AAGATCATCGAGGAGCAGACCTGGTACTACTTCCCGCACGTTAGCTCGGAGGACTACAAG GCCGGGTGGTACGAGAAGGTCGAGGGAATGCAGGGTCGTCGCAACACCTTCTACGCCGGA GAAATTATGAGTTTCGGTAATTTCGACGAGGTGTGCCACTACTCGAAGGACCTGGTGACG CGGTTCTTCGTGTGA PF01593 Amino_oxidase function oxidoreductase activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "
drug:(10R)-10-Formyl-5,8,10-Trideazafolic Acid	" experimental This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic Compounds Phenylpropanoids and Polyketides Stilbenes Hippuric Acid Derivatives N-acyl-alpha Amino Acids Quinazolinamines Phenylpropanoic Acids Bicyclic Monoterpenes Aromatic Monoterpenes Phenylacetic Acid Derivatives Tricarboxylic Acids and Derivatives Benzoyl Derivatives Amino Fatty Acids Primary Aromatic Amines Pyrimidines and Pyrimidine Derivatives Polyols Secondary Carboxylic Acid Amides Carboxylic Acids Enolates Polyamines 3-phenylpropanoic-acid quinazolinamine aromatic monoterpene quinazoline phenylacetate monoterpene bicyclic monoterpene p-cymene alpha-amino acid or derivative tricarboxylic acid derivative benzamide benzoyl primary aromatic amine benzene pyrimidine secondary carboxylic acid amide polyol carboxamide group enolate carboxylic acid derivative carboxylic acid polyamine organonitrogen compound primary amine amine logP 1.08 ALOGPS logS -3.8 ALOGPS Water Solubility 7.16e-02 g/l ALOGPS logP 1.72 ChemAxon IUPAC Name (2S)-2-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid ChemAxon Traditional IUPAC Name (2S)-2-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid ChemAxon Molecular Weight 482.4428 ChemAxon Monoisotopic Weight 482.1437637 ChemAxon SMILES NC1=NC(O)=C2C=C(C[C@@H](C(O)=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=CC2=N1 ChemAxon Molecular Formula C23H22N4O8 ChemAxon InChI InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1 ChemAxon InChIKey InChIKey=DAOQLLQRJAXMGY-PBHICJAKSA-N ChemAxon Polar Surface Area (PSA) 213.03 ChemAxon Refractivity 121.66 ChemAxon Polarizability 47 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 3.11 ChemAxon pKa (strongest basic) 2.03 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PDB NHR BE0001476 Phosphoribosylglycinamide formyltransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Phosphoribosylglycinamide formyltransferase Nucleotide transport and metabolism 10-formyltetrahydrofolate + 1-N-(5-phospho-D- ribosyl)glycinamide = tetrahydrofolate + 2-N-formyl-1-N-(5- phospho-D-ribosyl)glycinamide purN None 5.74 23239.0 Escherichia coli (strain K12) GenBank Gene Database M13747 GenBank Protein Database 147425 UniProtKB P08179 UniProt Accession PUR3_ECOLI 5'-phosphoribosylglycinamide transformylase EC 2.1.2.2 GAR transformylase GART >Phosphoribosylglycinamide formyltransferase MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAGIATHTLIASA FDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHYAGRLLNIHPSLLPKYPGLHT HRQALENGDEEHGTSVHFVTDELDGGPVILQAKVPVFAGDSEDDITARVQTQEHAIYPLV ISWFADGRLKMHENAAWLDGQRLPPQGYAADE >639 bp ATGAATATTGTGGTGCTTATTTCCGGCAACGGAAGTAATTTACAGGCAATTATTGACGCC TGTAAAACCAACAAAATTAAAGGCACCGTACGGGCAGTTTTCAGCAATAAGGCCGACGCG TTCGGCCTTGAACGCGCCCGCCAGGCGGGTATTGCAACGCATACGCTCATCGCCAGCGCG TTTGACAGTCGTGAAGCCTATGACCGGGAGTTGATTCATGAAATCGACATGTACGCACCC GATGTGGTCGTGCTGGCTGGTTTTATGCGCATTCTCAGCCCGGCGTTTGTCTCCCACTAT GCCGGGCGTTTGCTGAACATTCACCCTTCTCTGCTGCCGAAATATCCCGGATTACACACC CATCGTCAGGCGCTGGAAAATGGCGATGAAGAGCACGGTACATCGGTGCATTTCGTCACC GATGAACTGGACGGTGGCCCGGTTATTTTACAGGCGAAAGTCCCGGTATTTGCTGGTGAT TCGGAAGATGACATCACCGCCCGCGTGCAAACCCAGGAACACGCCATTTATCCACTGGTG ATTAGCTGGTTTGCCGATGGTCGTCTGAAAATGCACGAAAACGCCGCGTGGCTGGATGGT CAACGTCTGCCGCCGCAGGGCTACGCTGCCGACGAGTAA PF00551 Formyl_trans_N function phosphoribosylglycinamide formyltransferase activity function transferase activity function hydroxymethyl-, formyl- and related transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function glycine hydroxymethyltransferase activity function catalytic activity process metabolism process purine nucleotide metabolism process cellular metabolism process purine nucleotide biosynthesis process biosynthesis process IMP biosynthesis process 'de novo' IMP biosynthesis process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process purine nucleoside monophosphate biosynthesis process purine ribonucleoside monophosphate biosynthesis "
drug:(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one	" experimental This compound belongs to the bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Bipyridines and Oligopyridines Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Bipyridines and Oligopyridines Quinolines and Derivatives Thienodiazepines Benzothiophenes 1,4-Diazepines Benzene and Substituted Derivatives Thiophenes Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Secondary Amines quinoline thieno-para-diazepine benzothiophene para-diazepine benzene thiophene carboxamide group secondary carboxylic acid amide polyamine carboxylic acid derivative carboxylic acid secondary amine amine organonitrogen compound logP 3.86 ALOGPS logS -5.4 ALOGPS Water Solubility 1.53e-03 g/l ALOGPS logP 3.53 ChemAxon IUPAC Name (15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0^{2,7}.0^{12,18}]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one ChemAxon Traditional IUPAC Name (15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0^{2,7}.0^{12,18}]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one ChemAxon Molecular Weight 374.459 ChemAxon Monoisotopic Weight 374.120131908 ChemAxon SMILES [H][C@@]1(C)CNC2=C(SC3=C2C2=C(C=C3)N=C(C=C2)C2=CN=C(C)C=C2)C(=O)N1 ChemAxon Molecular Formula C21H18N4OS ChemAxon InChI InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1 ChemAxon InChIKey InChIKey=CMWRPDHVGMHLSZ-GFCCVEGCSA-N ChemAxon Polar Surface Area (PSA) 66.91 ChemAxon Refractivity 106.92 ChemAxon Polarizability 41.3 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 15.79 ChemAxon pKa (strongest basic) 5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 44631903 PubChem Substance 99443901 PDB B97 BE0001373 MAP kinase-activated protein kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown MAP kinase-activated protein kinase 2 Involved in protein kinase activity Its physiological substrate seems to be the small heat shock protein (HSP27/HSP25). In vitro can phosphorylate glycogen synthase at 'Ser-7' and tyrosine hydroxylase (on 'Ser-19' and 'Ser-40'). This kinase phosphorylates Ser in the peptide sequence, Hyd-X-R-X(2)-S, where Hyd is a large hydrophobic residue. Mediates both ERK and p38 MAPK/MAPK14 dependent neutrophil responses. Participates in TNF alpha-stimulated exocytosis of secretory vesicles in neutrophils. Plays a role in phagocytosis-induced respiratory burst activity MAPKAPK2 1q32 None 8.92 45568.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6887 GenAtlas MAPKAPK2 GeneCards MAPKAPK2 GenBank Gene Database U12779 GenBank Protein Database 530090 UniProtKB P49137 UniProt Accession MAPK2_HUMAN EC 2.7.11.1 MAPK-activated protein kinase 2 MAPKAP kinase 2 MAPKAPK-2 MK2 >MAP kinase-activated protein kinase 2 MLSNSQGQSPPVPFPAPAPPPQPPTPALPHPPAQPPPPPPQQFPQFHVKSGLQIKKNAII DDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRI VDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSI NIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSHNSLTTPCYTPYYVAPEVLGPEKY DKSCDMWSLGVIMYILLCGYPPFYSNHGLAISPGMKTRIRMGQYEFPNPEWSEVSEEVKM LIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERWEDVKEEMTSAL ATMRVDYEQIKIKKIEDASNPLLLKRRKKARALEAAALAH >1113 bp ATGCTGTCCAACTCCCAGGGCCAGAGCCCGCCGGTGCCGTTCCCCGCCCCGGCCCCGCCG CCGCAGCCCCCCACCCCTGCCCTGCCGCACCCCCCGGCGCAGCCGCCGCCGCCGCCCCCG CAGCAGTTCCCGCAGTTCCACGTCAAGTCCGGCCTGCAGATCAAGAAGAACGCCATCATC GATGACTACAAGGTCACCAGCCAGGTCCTGGGGCTGGGCATCAACGGCAAAGTTTTGCAG ATCTTCAACAAGAGGACCCAGGAGAAATTCGCCCTCAAAATGCTTCAGGACTGCCCCAAG GCCCGCAGGGAGGTGGAGCTGCACTGGCGGGCCTCCCAGTGCCCGCACATCGTACGGATC GTGGATGTGTACGAGAATCTGTACGCAGGGAGGAAGTGCCTGCTGATTGTCATGGAATGT TTGGACGGTGGAGAACTCTTTAGCCGAATCCAGGATCGAGGAGACCAGGCATTCACAGAA AGAGAAGCATCCGAAATCATGAAGAGCATCGGTGAGGCCATCCAGTATCTGCATTCAATC AACATTGCCCATCGGGATGTCAAGCCTGAGAATCTCTTATACACCTCCAAAAGGCCCAAC GCCATCCTGAAACTCACTGACTTTGGCTTTGCCAAGGAAACCACCAGCCACAACTCTTTG ACCACTCCTTGTTATACACCGTACTATGTGGCTCCAGAAGTGCTGGGTCCAGAGAAGTAT GACAAGTCCTGTGACATGTGGTCCCTGGGTGTCATCATGTACATCCTGCTGTGTGGGTAT CCCCCCTTCTACTCCAACCACGGCCTTGCCATCTCTCCGGGCATGAAGACTCGCATCCGA ATGGGCCAGTATGAATTTCCCAACCCAGAATGGTCAGAAGTATCAGAGGAAGTGAAGATG CTCATTCGGAATCTGCTGAAAACAGAGCCCACCCAGAGAATGACCATCACCGAGTTTATG AACCACCCTTGGATCATGCAATCAACAAAGGTCCCTCAAACCCCACTGCACACCAGCCGG GTCCTGAAGGAGGACAAGGAGCGGTGGGAGGATGTCAAGGGGTGTCTTCATGACAAGAAC AGCGACCAGGCCACTTGGCTGACCAGGTTGTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:(10S)-10-Formyl-5,8,10-Trideazafolic Acid	" experimental This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic Compounds Phenylpropanoids and Polyketides Stilbenes Hippuric Acid Derivatives N-acyl-alpha Amino Acids Quinazolinamines Phenylpropanoic Acids Bicyclic Monoterpenes Aromatic Monoterpenes Phenylacetic Acid Derivatives Tricarboxylic Acids and Derivatives Benzoyl Derivatives Amino Fatty Acids Primary Aromatic Amines Pyrimidines and Pyrimidine Derivatives Polyols Secondary Carboxylic Acid Amides Carboxylic Acids Enolates Polyamines 3-phenylpropanoic-acid quinazolinamine aromatic monoterpene quinazoline phenylacetate monoterpene bicyclic monoterpene p-cymene alpha-amino acid or derivative tricarboxylic acid derivative benzamide benzoyl primary aromatic amine benzene pyrimidine secondary carboxylic acid amide polyol carboxamide group enolate carboxylic acid derivative carboxylic acid polyamine organonitrogen compound primary amine amine logP 0.73 ALOGPS logS -4.1 ALOGPS Water Solubility 3.92e-02 g/l ALOGPS logP -0.14 ChemAxon IUPAC Name (2R)-2-({4-[(1R)-2-(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid ChemAxon Traditional IUPAC Name (2R)-2-({4-[(1R)-2-(2-amino-4-oxo-3H-quinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid ChemAxon Molecular Weight 482.4428 ChemAxon Monoisotopic Weight 482.1437637 ChemAxon SMILES NC1=NC2=CC=C(C[C@@H](C(O)=O)C3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)C=C2C(=O)N1 ChemAxon Molecular Formula C23H22N4O8 ChemAxon InChI InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17-/m1/s1 ChemAxon InChIKey InChIKey=DAOQLLQRJAXMGY-RHSMWYFYSA-N ChemAxon Polar Surface Area (PSA) 208.48 ChemAxon Refractivity 122.11 ChemAxon Polarizability 46.33 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 2.75 ChemAxon pKa (strongest basic) 5.23 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936419 PubChem Substance 46507892 PDB NHS BE0001476 Phosphoribosylglycinamide formyltransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Phosphoribosylglycinamide formyltransferase Nucleotide transport and metabolism 10-formyltetrahydrofolate + 1-N-(5-phospho-D- ribosyl)glycinamide = tetrahydrofolate + 2-N-formyl-1-N-(5- phospho-D-ribosyl)glycinamide purN None 5.74 23239.0 Escherichia coli (strain K12) GenBank Gene Database M13747 GenBank Protein Database 147425 UniProtKB P08179 UniProt Accession PUR3_ECOLI 5'-phosphoribosylglycinamide transformylase EC 2.1.2.2 GAR transformylase GART >Phosphoribosylglycinamide formyltransferase MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAGIATHTLIASA FDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHYAGRLLNIHPSLLPKYPGLHT HRQALENGDEEHGTSVHFVTDELDGGPVILQAKVPVFAGDSEDDITARVQTQEHAIYPLV ISWFADGRLKMHENAAWLDGQRLPPQGYAADE >639 bp ATGAATATTGTGGTGCTTATTTCCGGCAACGGAAGTAATTTACAGGCAATTATTGACGCC TGTAAAACCAACAAAATTAAAGGCACCGTACGGGCAGTTTTCAGCAATAAGGCCGACGCG TTCGGCCTTGAACGCGCCCGCCAGGCGGGTATTGCAACGCATACGCTCATCGCCAGCGCG TTTGACAGTCGTGAAGCCTATGACCGGGAGTTGATTCATGAAATCGACATGTACGCACCC GATGTGGTCGTGCTGGCTGGTTTTATGCGCATTCTCAGCCCGGCGTTTGTCTCCCACTAT GCCGGGCGTTTGCTGAACATTCACCCTTCTCTGCTGCCGAAATATCCCGGATTACACACC CATCGTCAGGCGCTGGAAAATGGCGATGAAGAGCACGGTACATCGGTGCATTTCGTCACC GATGAACTGGACGGTGGCCCGGTTATTTTACAGGCGAAAGTCCCGGTATTTGCTGGTGAT TCGGAAGATGACATCACCGCCCGCGTGCAAACCCAGGAACACGCCATTTATCCACTGGTG ATTAGCTGGTTTGCCGATGGTCGTCTGAAAATGCACGAAAACGCCGCGTGGCTGGATGGT CAACGTCTGCCGCCGCAGGGCTACGCTGCCGACGAGTAA PF00551 Formyl_trans_N function transferase activity function hydroxymethyl-, formyl- and related transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function glycine hydroxymethyltransferase activity function catalytic activity function phosphoribosylglycinamide formyltransferase activity process IMP biosynthesis process 'de novo' IMP biosynthesis process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process purine nucleoside monophosphate biosynthesis process purine ribonucleoside monophosphate biosynthesis process metabolism process purine nucleotide metabolism process cellular metabolism process purine nucleotide biosynthesis process biosynthesis "
drug:(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE	"An adrenocortical steroid that has modest but significant activities as a mineralocorticoid and a glucocorticoid. (From Goodman and Gilman's The Pharmacological Basis of Therapeutics, 8th ed, p1437)"
drug:(11E)-OCTADEC-11-ENOIC ACID	" experimental This compound belongs to the straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Straight Chain Fatty Acids Organic Compounds Lipids Fatty Acids and Conjugates Straight Chain Fatty Acids Unsaturated Fatty Acids Polyamines Enolates Carboxylic Acids enolate polyamine carboxylic acid carboxylic acid derivative logP 7.67 ALOGPS logS -6.4 ALOGPS Water Solubility 1.23e-04 g/l ALOGPS logP 6.78 ChemAxon IUPAC Name (11Z)-octadec-11-enoic acid ChemAxon Traditional IUPAC Name cis-vaccenic acid ChemAxon Molecular Weight 282.4614 ChemAxon Monoisotopic Weight 282.255880332 ChemAxon SMILES CCCCCC\C=C/CCCCCCCCCC(O)=O ChemAxon Molecular Formula C18H34O2 ChemAxon InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- ChemAxon InChIKey InChIKey=UWHZIFQPPBDJPM-FPLPWBNLSA-N ChemAxon Polar Surface Area (PSA) 37.3 ChemAxon Refractivity 87.4 ChemAxon Polarizability 37.1 ChemAxon Rotatable Bond Count 15 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.95 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 5282761 PubChem Substance 46507844 PDB VCA BE0001007 Peroxisome proliferator-activated receptor delta Human unknown Peroxisome proliferator-activated receptor delta Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Decreases expression of NPC1L1 once activated by a ligand PPARD 6p21.2-p21.1 Nucleus None 7.65 49904.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9235 GenAtlas PPARD GeneCards PPARD GenBank Gene Database L07592 GenBank Protein Database 190230 IUPHAR 594 Guide to Pharmacology 86 UniProtKB Q03181 UniProt Accession PPARD_HUMAN NUC1 NUCI Nuclear hormone receptor 1 PPAR- beta PPAR-delta >Peroxisome proliferator-activated receptor delta MEQPQEEAPEVREEEEKEEVAEAEGAPELNGGPQHALPSSSYTDLSRSSSPPSLLDQLQM GCDGASCGSLNMECRVCGDKASGFHYGVHACEGCKGFFRRTIRMKLEYEKCERSCKIQKK NRNKCQYCRFQKCLALGMSHNAIRFGRMPEAEKRKLVAGLTANEGSQYNPQVADLKAFSK HIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKE ISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNK DGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGD RPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRI KKTETETSLHPLLQEIYKDMY >1326 bp ATGGAGCAGCCACAGGAGGAAGCCCCTGAGGTCCGGGAAGAGGAGGAGAAAGAGGAAGTG GCAGAGGCAGAAGGAGCCCCAGAGCTCAATGGGGGACCACAGCATGCACTTCCTTCCAGC AGCTACACAGACCTCTCCCGGAGCTCCTCGCCACCCTCACTGCTGGACCAACTGCAGATG GGCTGTGACGGGGCCTCATGCGGCAGCCTCAACATGGAGTGCCGGGTGTGCGGGGACAAG GCATCGGGCTTCCACTACGGTGTTCATGCATGTGAGGGGTGCAAGGGCTTCTTCCGTCGT ACGATCCGCATGAAGCTGGAGTACGAGAAGTGTGAGCGCAGCTGCAAGATTCAGAAGAAG AACCGCAACAAGTGCCAGTACTGCCGCTTCCAGAAGTGCCTGGCACTGGGCATGTCACAC AACGCTATCCGTTTTGGTCGGATGCCGGAGGCTGAGAAGAGGAAGCTGGTGGCAGGGCTG ACTGCAAACGAGGGGAGCCAGTACAACCCACAGGTGGCCGACCTGAAGGCCTTCTCCAAG CACATCTACAATGCCTACCTGAAAAACTTCAACATGACCAAAAAGAAGGCCCGCAGCATC CTCACCGGCAAAGCCAGCCACACGGCGCCCTTTGTGATCCACGACATCGAGACATTGTGG CAGGCAGAGAAGGGGCTGGTGTGGAAGCAGTTGGTGAATGGCCTGCCTCCCTACAAGGAG ATCAGCGTGCACGTCTTCTACCGCTGCCAGTGCACCACAGTGGAGACCGTGCGGGAGCTC ACTGAGTTCGCCAAGAGCATCCCCAGCTTCAGCAGCCTCTTCCTCAACGACCAGGTTACC CTTCTCAAGTATGGCGTGCACGAGGCCATCTTCGCCATGCTGGCCTCTATCGTCAACAAG GACGGGCTGCTGGTAGCCAACGGCAGTGGCTTTGTCACCCGTGAGTTCCTGCGCAGCCTC CGCAAACCCTTCAGTGATATCATTGAGCCTAAGTTTGAATTTGCTGTCAAGTTCAACGCC CTGGAACTTGATGACAGTGACCTGGCCCTATTCATTGCGGCCATCATTCTGTGTGGAGAC CGGCCAGGCCTCATGAACGTTCCACGGGTGGAGGCTATCCAGGACACCATCCTGCGTGCC CTCGAATTCCACCTGCAGGCCAACCACCCTGATGCCCAGTACCTCTTCCCCAAGCTGCTG CAGAAGATGGCTGACCTGCGGCAACTGGTCACCGAGCACGCCCAGATGATGCAGCGGATC AAGAAGACCGAAACCGAGACCTCGCTGCACCCTCTGCTCCAGGAGATCTACAAGGACATG TACTAA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding function steroid hormone receptor activity process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one	" experimental This compound belongs to the benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms). Benzodiazepines Organic Compounds Heterocyclic Compounds Benzodiazepines Dichlorobenzenes Phenols and Derivatives Aryl Chlorides Tertiary Carboxylic Acid Amides Ketones Tertiary Amines Enolates Enols Enamines Polyamines Carboxylic Acids Organochlorides 1,3-dichlorobenzene chlorobenzene phenol derivative benzene aryl halide aryl chloride tertiary carboxylic acid amide carboxamide group ketone tertiary amine enol enolate polyamine carboxylic acid derivative enamine carboxylic acid organohalogen amine carbonyl group organonitrogen compound organochloride logP 5.12 ALOGPS logS -5.1 ALOGPS Water Solubility 3.33e-03 g/l ALOGPS logP 4.1 ChemAxon IUPAC Name (10R)-9-acetyl-10-(2,4-dichlorophenyl)-4-hydroxy-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one ChemAxon Traditional IUPAC Name (10R)-9-acetyl-10-(2,4-dichlorophenyl)-4-hydroxy-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one ChemAxon Molecular Weight 445.338 ChemAxon Monoisotopic Weight 444.100747994 ChemAxon SMILES [H][C@]1(N(C(C)=O)C2=CC=CC(O)=C2NC2=C1C(=O)CC(C)(C)C2)C1=C(Cl)C=C(Cl)C=C1 ChemAxon Molecular Formula C23H22Cl2N2O3 ChemAxon InChI InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1 ChemAxon InChIKey InChIKey=JJTPPGUNMJMPLY-QFIPXVFZSA-N ChemAxon Polar Surface Area (PSA) 69.64 ChemAxon Refractivity 120.12 ChemAxon Polarizability 44.94 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.58 ChemAxon pKa (strongest basic) -2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 24692535 PDB XND BE0004389 Genome polyprotein HCV # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Genome polyprotein Involved in ATP binding NS5B is a RNA-dependent RNA polymerase that plays an essential role in the virus replication (By similarity) RNA-directed RNA polymerase:Host endoplasmic reticulum membrane 169-189 359-379 726-746 758-778 783-803 814-834 882-902 929-949 1658-1678 1806-1826 1829-1849 1851-1871 1882-1902 2990-3010 8.17 326763.6 HCV GenBank Gene Database D10750 GenBank Protein Database 221607 UniProtKB O92972 UniProt Accession POLG_HCVJ4 Capsid protein C Core protein p19 Core protein p21 Envelope glycoprotein E1 Envelope glycoprotein E2 gp32 gp35 gp68 gp70 Hepacivirin Non-structural protein 4A Non-structural protein 4B Non-structural protein 5A NS1 NS3P NS4A NS4B NS5A NS5B p21 p23 p27 p56 p68 p7 p70 p8 Protease NS2-3 RNA-directed RNA polymerase Serine protease/NTPase/helicase NS3 >Genome polyprotein MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRATRKASERSQPRG RRQPIPKARRPEGRAWAQPGYPWPLYGNEGLGWAGWLLSPRGSRPSWGPTDPRRRSRNLG KVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLA LLSCLTIPASAYEVRNVSGIYHVTNDCSNSSIVYEAADVIMHTPGCVPCVREGNSSRCWV ALTPTLAARNASVPTTTIRRHVDLLVGTAAFCSAMYVGDLCGSIFLVSQLFTFSPRRHET VQDCNCSIYPGHVSGHRMAWDMMMNWSPTTALVVSQLLRIPQAVVDMVAGAHWGVLAGLA YYSMVGNWAKVLIVALLFAGVDGETHTTGRVAGHTTSGFTSLFSSGASQKIQLVNTNGSW HINRTALNCNDSLQTGFFAALFYAHKFNSSGCPERMASCRPIDWFAQGWGPITYTKPNSS DQRPYCWHYAPRPCGVVPASQVCGPVYCFTPSPVVVGTTDRSGVPTYSWGENETDVMLLN NTRPPQGNWFGCTWMNSTGFTKTCGGPPCNIGGVGNRTLICPTDCFRKHPEATYTKCGSG PWLTPRCLVDYPYRLWHYPCTLNFSIFKVRMYVGGVEHRLNAACNWTRGERCNLEDRDRS ELSPLLLSTTEWQILPCAFTTLPALSTGLIHLHQNIVDVQYLYGVGSAFVSFAIKWEYIL LLFLLLADARVCACLWMMLLIAQAEAALENLVVLNAASVAGAHGILSFLVFFCAAWYIKG RLAPGAAYAFYGVWPLLLLLLALPPRAYALDREMAASCGGAVLVGLVFLTLSPYYKVFLT RLIWWLQYFITRAEAHMQVWVPPLNVRGGRDAIILLTCAVHPELIFDITKLLLAILGPLM VLQAGITRVPYFVRAQGLIRACMLVRKVAGGHYVQMAFMKLGALTGTYVYNHLTPLRDWA HAGLRDLAVAVEPVVFSAMETKVITWGADTAACGDIILGLPVSARRGKEIFLGPADSLEG QGWRLLAPITAYSQQTRGVLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCINGVCWT VYHGAGSKTLAGPKGPITQMYTNVDLDLVGWQAPPGARSMTPCSCGSSDLYLVTRHADVI PVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHVVGVFRAAVCTRGVAKAVDFIPVES METTMRSPVFTDNSSPPAVPQTFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAA TLGFGAYMSKAHGIDPNIRTGVRTITTGGSITYSTYGKFLADGGCSGGAYDIIICDECHS TDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEIGLSNNGEIPFYGKAI PIEAIKGGRHLIFCHSKKKCDELAAKLTGLGLNAVAYYRGLDVSVIPPIGDVVVVATDAL MTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRSGIYR FVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWES VFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHG PTPLLYRLGAVQNEVILTHPITKYIMACMSADLEVVTSTWVLVGGVLAALAAYCLTTGSV VIVGRIILSGKPAVVPDREVLYQEFDEMEECASQLPYIEQGMQLAEQFKQKALGLLQTAT KQAEAAAPVVESKWRALETFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTASITSP LTTQNTLLFNILGGWVAAQLAPPSAASAFVGAGIAGAAVGSIGLGKVLVDILAGYGAGVA GALVAFKVMSGEVPSTEDLVNLLPAILSPGALVVGVVCAAILRRHVGPGEGAVQWMNRLI AFASRGNHVSPTHYVPESDAAARVTQILSSLTITQLLKRLHQWINEDCSTPCSGSWLRDV WDWICTVLTDFKTWLQSKLLPRLPGVPFLSCQRGYKGVWRGDGIMQTTCPCGAQIAGHVK NGSMRIVGPRTCSNTWHGTFPINAYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFH YVTGMTTDNVKCPCQVPAPEFFTEVDGVRLHRYAPACKPLLREDVTFQVGLNQYLVGSQL PCEPEPDVTVLTSMLTDPSHITAETAKRRLARGSPPSLASSSASQLSAPSLKATCTTHHD SPDADLIEANLLWRQEMGGNITRVESENKVVILDSFEPLHAEGDEREISVAAEILRKSRK FPSALPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPTKAPPIPPPRRKRTVVLTESNV SSALAELATKTFGSSGSSAVDSGTATALPDLASDDGDKGSDVESYSSMPPLEGEPGDPDL SDGSWSTVSEEASEDVVCCSMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATT SRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSKF GYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPEKGGRKPARLIV FPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKSKKCPMGFSYDT RCFDSTVTESDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRA SGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTE AMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETAR HTPINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQ IIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRARSVRAKLLSQGGRAATC GRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHSLSRARPRWFPLCLLLLSV GVGIYLLPNR >9033 bp ATGAGCACGAATCCTAAACCTCAAAGAAAAACCAAACGTAACACCAACCGCCGCCCACAG GACGTCAAGTTCCCGGGCGGTGGTCAGATCGTTGGTGGAGTTTACCTGTTGCCGCGCAGG GGCCCCAGGTTGGGTGTGCGCGCGACTAGGAAGACTTCCGAGCGGTCGCAACCTCGTGGA AGGCGACAACCTATCCCAAAGGCTCGCCAACCCGAGGGCAGGGCCTGGGCTCAGCCCGGG TACCCTTGGCCCCTCTATGGCAATGAGGGCTTGGGGTGGGCAGGATGGCTCCTGTCACCC CGCGGCTCCCGGCCTAGTTGGGGCCCCACGGACCCCCGGCGTAGGTCGCGTAACTTGGGT AAGGTCATCGATACCCTTACATGCGGCTTCGCCGATCTCATGGGGTACATTCCGCTCGTC GGCGCCCCCCTAGGGGGCGCTGCCAGGGCCTTGGCACACGGTGTCCGGGTTCTGGAGGAC GGCGTGAACTATGCAACAGGGAACTTGCCCGGTTGCTCTTTCTCTATCTTCCTCTTGGCT CTGCTGTCCTGTTTGACCATCCCAGCTTCCGCTTATGAAGTGCGCAACGTGTCCGGGATA TACCATGTCACGAACGACTGCTCCAACTCAAGCATTGTGTATGAGGCAGCGGACGTGATC ATGCATACTCCCGGGTGCGTGCCCTGTGTTCGGGAGGGCAACAGCTCCCGTTGCTGGGTA GCGCTCACTCCCACGCTCGCGGCCAGAGATGCCAGCGTCCCCACTACGACAATACGACGC CACGTCGACTTGCTCGTTGGGACGGCTGCTTTCTGCTCCGCTATGTACGTGGGGGATCTC TGCGGATCTATTTTCCTCGTCTCCCAGCTGTTCACCTTCTCGCCTCGCCGGCATGAGACA GTGCAGGACTGCAACTGCTCAATCTATCCCGGCCATGTATCAGGTCACCGCATGGCTTGG GATATGATGATGAACTGGTCACCTACAACAGCCCTAGTGGTGTCGCAGTTGCTCCGGATC CCACAAGCTGTCGTGGACATGGTGGCGGGGGCCCACTGGGGAGTCCTGGCGGGCCTTGCC TACTATTCCATGGTAGGGAACTGGGCTAAGGTTCTGATTGTGGCGCTACTCTTTGCCGGC GTTGACGGGGCGACCTACACGTCGGGGGGGGTGGCCGGCCGCACCACCTCCGGGTTCACG TCCCTCTTCTCATCTGGGGCGTCTCAGAAAATCCAGCTTGTGAATACCAACGGCAGCTGG CACATCAACAGGACTGCCCTAAATTGCAATGACTCCCTCCACACTGGGTTCCTTGCCGCG CTGTTCTACACACACAAGTTCAACTCGTCCGGGTGCCCGGAGCGCATGGCCAGCTGCCGC CCCATTGACGGGTTCGCCCAGGGATGGGGCCCCATCACCTATACTGAGCCTAACAGCCCG GATCAGAGGCCTTATTGCTGGCATTACGCGCCTCGACCGTGTGGTATCGTACCCGCGTCG CAGGTGTGTGGTCCAGTGTATTGTTTCACCCCAAGCCCTGTTGTGGTGGGGACCACCGAT CGTTCCGGTGTCCCTACGTATAGCTGGGGGGAGAATGAGACAGACGTGATGCTCCTCAAC AACACGCGTCCGCCACAAGGCAACTGGTTCGGCTGTACATGGATGAATAGTACTGGGTTC ACTAAGACGTGCGGAGGCCCCCCGTGTAACATCGGGGGGGTCGGTAACCGCACCTTGATC TGCCCCACGGACTGCTTCCGGAAGCACCCCGAGGCTACTTACACAAAATGTGGCTCGGGG CCCTGGTTGACACCTAGGTGCCTAGTAGACTACCCATACAGGCTCTGGCACTACCCCTGC ACTCTCAATTTTTCCATCTTTAAGGTTAGGATGTATGTGGGGGGCGTGGAGCACAGGCTC AATGCCGCATGCAATTGGACTCGAGGAGAGCGCTGTAACTTGGAGGACAGGGATAGGTCA GAACTCAGCCCGCTGCTGCTGTCTACAACAGAGTGGCAGATACTGCCCTGTGCCTTCACC ACCCTACCGGCTTTATCCACTGGTTTGATCCATCTCCATCAGAACATCGTGGACGTGCAA TACCTGTACGGTGTAGGGTCAGCGTTTGTCTCCTTTGCAATCAAATGGGAGTACATCCTG TTGCTTTTCCTTCTCCTGGCAGACGCGCGCGTGTGTGCCTGCTTGTGGATGATGCTGCTG ATAGCCCAGGCTGAGGCCGCCTTAGAGAACTTGGTGGTCCTCAATGCGGCGTCCGTGGCC GGAGCGCATGGTATTCTCTCCTTTCTTGTGTTCTTCTGCGCCGCCTGGTACATTAAGGGC AGGCTGGCTCCTGGGGCGGCGTATGCTTTTTATGGCGTATGGCCGCTGCTCCTGCTCCTA CTGGCGTTACCACCACGAGCTTACGCCTTGGACCGGGAGATGGCTGCATCGTGCGGGGGT GCGGTTCTTGTAGGTCTGGTATTCTTGACCTTGTCACCATACTACAAAGTGTTTCTCACT AGGCTCATATGGTGGTTACAATACTTTATCACCAGAGCCGAGGCGCACATGCAAGTGTGG GTCCCCCCCCTCAACGTTCGGGGAGGCCGCGATGCCATCATCCTCCTCACGTGTGCGGTT CATCCAGAGTTAATTTTTGACATCACCAAACTCCTGCTCGCCATACTCGGCCCGCTCATG GTGCTCCAGGCTGGCATAACGAGAGTGCCGTACTTCGTGCGCGCTCAAGGGCTCATTCGT GCATGCATGTTAGTGCGGAAAGTCGCCGGGGGTCATTATGTCCAAATGGCCTTCATGAAG CTGGGCGCGCTGACAGGTACGTACGTTTATAACCATCTTACCCCACTGCGGGACTGGGCC CACGCGGGCCTACGAGACCTTGCGGTGGCGGTAGAGCCCGTCGTCTTCTCCGCCATGGAG ACCAAGGTCATCACCTGGGGAGCAGACACCGCAGCATGTGGAGACATCATCTTGGGCCTA CCCGTCTCCGCCCGAAGGGGGAAGGAGATATTTTTGGGACCGGCTGATAGTCTCGAAGGG CAAGGGTGGCGACTCCTTGCGCCCATCACGGCCTACTCCCAACAAACGCGGGGCGTACTT GGTTGCATCATCACTAGCCTCACAGGCCGGGACAAGAACCAGGTCGAGGGGGAGGTTCAA GTGGTTTCTACCGCAACACAATCTTTCCTGGCGACCTGCATCAACGGCGTGTGCTGGACT GTCTACCATGGCGCTGGCTCGAAGACCCTAGCCGGTCCAAAAGGTCCAATCACCCAAATG TACACCAATGTAGACCTGGACCTCGTCGGCTGGCAGGCGCCCCCCGGGGCGCGCTCCATG ACACCATGCAGCTGTGGCAGCTCGGACCTTTACTTGGTCACGAGACATGCTGATGTCATT CCGGTGCGCCGGCGAGGCGACAGCAGGGGAAGTCTACTCTCCCCCAGGCCCGTCTCCTAC CTGAAGGGCTCCTCGGGTGGTCCATTGCTTTGCCCTTCGGGGCACGTCGTGGGCGTCTTC CGGGCTGCTGTGTGCACCCGGGGGGTCGCGAAGGCGGTGGACTTCATACCCGTTGAGTCT ATGGAAACTACCATGCGGTCTCCGGTCTTCACAGACAACTCATCCCCCCCGGCTGTACCG CAGACATTCCAAGTGGCACATCTGCACGCTCCTACTGGCAGCGGCAAGAGCACTAAAGTG CCGGCTGCGTATGCAGCCCAAGGGTACAAGGTGCTCGTCCTGAACCCGTCCGTTGCCGCC ACCTTAGGGTTTGGGGCGTATATGTCCAAGGCACACGGTATCGACCCTAACATCAGAACT GGGGTAAGGACCATTACCACGGGCGGCTCCATTACGTACTCCACCTATGGCAAGTTCCTT GCCGACGGTGGCTGCTCCGGGGGCGCCTATGACATCATAATATGTGATGAGTGCCACTCA ACTGACTCGACTACCATCTTGGGCATCGGCACAGTCCTGGACCAAGCGGAGACGGCTGGA GCGCGGCTTGTCGTGCTCGCCACCGCTACACCTCCGGGATCGGTTACCGTGCCACACCCC AATATCGAGGAAATAGGCCTGTCCAACAATGGAGAGATCCCCTTCTATGGCAAAGCCATC CCCATTGAGGCCATCAAGGGGGGGAGGCATCTCATTTTCTGCCATTCCAAGAAGAAATGT GACGAGCTCGCCGCAAAGCTGACAGGCCTCGGACTGAATGCTGTAGCATATTACCGGGGC CTTGATGTGTCCGTCATACCGCCTATCGGAGACGTCGTTGTCGTGGCAACAGACGCTCTA ATGACGGGTTTCACCGGCGATTTTGACTCAGTGATCGACTGCAACACATGTGTCACCCAG ACAGTCGACTTCAGCTTGGATCCCACCTTCACCATTGAGACGACGACCGTGCCCCAAGAC GCGGTGTCGCGCTCGCAACGGCGAGGTAGAACTGGCAGGGGTAGGAGTGGCATCTACAGG TTTGTGACTCCAGGAGAACGGCCCTCGGGCATGTTCGATTCTTCGGTCCTGTGTGAGTGC TATGACGCGGGCTGTGCTTGGTATGAGCTCACGCCCGCTGAGACCTCGGTTAGGTTGCGG GCTTACCTAAATACACCAGGGTTGCCCGTCTGCCAGGACCATCTGGAGTTCTGGGAGAGC GTCTTCACAGGCCTCACCCACATAGATGCCCACTTCCTGTCCCAGACTAAACAGGCAGGA GACAACTTTCCTTACCTGGTGGCATATCAAGCTACAGTATGCGCCAGGGCTCAAGCTCCA CCTCCATCGTGGGACCAAATGTGGAAGTGTCTCATACGGCTGAAACCTACACTGCACGGG CCAACACCCCTGCTGTATAGGCTAGGAGCCGTCCAAAATGAGGTCATCCTCACACACCCC ATAACTAAATACATCATGGCATGCATGTCGGCTGACCTGGAGGTCGTCACTAGCACCTGG GTGCTGGTAGGCGGAGTCCTTGCAGCTTTGGCCGCATATTGCCTGACGACAGGCAGTGTG GTCATTGTGGGCAGGATCATCTTGTCCGGGAAGCCAGCTGTCGTTCCCGACAGGGAAGTC CTCTACCAGGAGTTCGATGAGATGGAAGAGTGTGCCTCACAACTTCCTTACATCGAGCAG GGAATGCAGCTCGCCGAGCAATTTAAGCAAAAGGCGCTCGGGTTGTTGCAAACGGCCACC AAGCAAGCGGAGGCTGCTGCTCCCGTGGTGGAGTCCAAGTGGCGAGCCCTTGAGACCTTC TGGGCGAAGCACATGTGGAATTTCATCAGCGGGATACAGTACCTAGCAGGCTTATCCACT CTGCCTGGGAACCCCGCGATAGCATCATTGATGGCATTTACAGCTTCTATCACTAGCCCG CTCACCACCCAAAACACCCTCCTGTTTAACATCTTGGGGGGATGGGTGGCTGCCCAACTC GCTCCTCCCAGCGCTGCGTCAGCTTTCGTGGGCGCCGGCATCGCCGGAGCGGCTGTTGGC AGCATAGGCCTTGGGAAGGTGCTCGTGGACATCTTGGCGGGCTATGGGGCAGGGGTAGCC GGCGCACTCGTGGCCTTTAAGGTCATGAGCGGCGAGGTGCCCTCCACCGAGGACCTGGTC AACTTACTCCCTGCCATCCTCTCTCCTGGTGCCCTGGTCGTCGGGGTCGTGTGCGCAGCA ATACTGCGTCGGCACGTGGGCCCGGGAGAGGGGGCTGTGCAGTGGATGAACCGGCTGATA GCGTTCGCTTCGCGGGGTAACCACGTCTCCCCCACGCACTATGTGCCTGAGAGCGACGCT GCAGCACGTGTCACTCAGATCCTCTCTAGCCTTACCATCACTCAACTGCTGAAGCGGCTT CACCAGTGGATTAATGAGGACTGCTCTACGCCATGCTCCGGCTCGTGGCTAAGGGATGTT TGGGATTGGATATGCACGGTGTTGACTGACTTCAAGACCTGGCTCCAGTCCAAGCTCCTG CCGCGGTTACCGGGAGTCCCTTTCCTGTCATGCCAACGCGGGTACAAGGGAGTCTGGCGG GGGGACGGCATCATGCAAACCACCTGCCCATGTGGAGCACAGATCGCCGGACATGTCAAA AACGGTTCCATGAGGATCGTAGGGCCTAGAACCTGCAGCAACACGTGGCACGGAACGTTC CCCATCAACGCATACACCACGGGACCCTGCACACCCTCCCCGGCGCCCAACTATTCCAGG GCGCTATGGCGGGTGGCTGCTGAGGAGTACGTGGAGGTTACGCGTGTGGGAGATTTCCAC TACGTGACGGGCATGACCACTGACAACGTAAAGTGCCCATGCCAGGTTCCGGCCCCCGAA TTCTTCACGGAGGTGGATGGAGTGCGGTTGCACAGGTACGCTCCGGCGTGCAAACCTCTC CTACGGGAGGACGTCACGTTCCAGGTCGGGCTCAACCAATACTTGGTCGGGTCGCAGCTC CCATGCGAGCCCGAACCGGACGTAACAGTGCTTACTTCCATGCTCACCGATCCCTCCCAC ATTACAGCAGAGACGGCTAAGCGTAGGCTGGCTAGAGGGTCCCCCCCCTCTTTAGCCAGC TCATCAGCTAGCCAGTTGTCTGCGCCTTCTTTGAAGGCGACATGCACTACCCACCATGAC TCCCCGGACGCTGACCTCATCGAGGCCAACCTCTTGTGGCGGCAGGAGATGGGCGGAAAC ATCACTCGCGTGGAGTCAGAGAATAAGGTAGTAATTCTGGACTCTTTCGAACCGCTTCAC GCGGAGGGGGATGAGAGGGAGATATCCGTCGCGGCGGAGATCCTGCGAAAATCCAGGAAG TTCCCCTCAGCGTTGCCCATATGGGCACGCCCGGACTACAATCCTCCACTGCTAGAGTCC TGGAAGGACCCGGACTACGTCCCTCCGGTGGTACACGGATGCCCATTGCCACCTACCAAG GCTCCTCCAATACCACCTCCACGGAGAAAGAGGACGGTTGTCCTGACAGAATCCAATGTG TCTTCTGCCTTGGCGGAGCTCGCCACTAAGACCTTCGGTAGCTCCGGATCGTCGGCCGTT GATAGCGGCACGGCGACCGCCCTTCCTGACCTGGCCTCCGACGACGGTGACAAAGGGTCC GACGTTGAGTCGTACTCCTCCATGCCCCCCCTTGAAGGGGAGCCGGGGGACCCCGATCTC AGCGACGGGTCTTGGTCTACCGTGAGTGAGGAGGCTAGTGAGGACGTCGTCTGCTGCTCA ATGTCCTATACGTGGACAGGCGCCCTGATCACGCCATGCGCTGCGGAGGAAAGTAAGCTG CCCATCAACCCGTTGAGCAACTCTTTGCTGCGTCACCACAACATGGTCTACGCCACAACA TCCCGCAGCGCAAGCCTCCGGCAGAAGAAGGTCACCTTTGACAGATTGCAAGTCCTGGAT GACCATTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCTAAG CTTCTATCTATAGAGGAGGCCTGCAAGCTGACGCCCCCACATTCGGCCAAATCCAAATTT GGCTATGGGGCAAAGGACGTCCGGAACCTATCCAGCAGGGCCGTTAACCACATCCGCTCC GTGTGGGAGGACTTGCTGGAAGACACTGAAACACCAATTGACACCACCATCATGGCAAAA AGTGAGGTTTTCTGCGTCCAACCAGAGAAGGGAGGCCGCAAGCCAGCTCGCCTTATCGTA TTCCCAGACCTGGGAGTTCGTGTATGCGAGAAGATGGCCCTTTACGACGTGGTCTCCACC CTTCCTCAGGCCGTGATGGGCTCCTCATACGGATTTCAATACTCCCCCAAGCAGCGGGTC GAGTTCCTGGTGAATACCTGGAAATCAAAGAAATGCCCTATGGGCTTCTCATATGACACC CGCTGTTTTGACTCAACGGTCACTGAGAGTGACATTCGTGTTGAGGAGTCAATTTACCAA TGTTGTGACTTGGCCCCCGAGGCCAGACAGGCCATAAGGTCGCTCACGGAGCGGCTTTAC ATCGGGGGTCCCCTGACTAACTCAAAAGGGCAGAACTGCGGTTATCGCCGGTGCCGCGCA AGTGGCGTGCTGACGACTAGCTGCGGTAATACCCTCACATGTTACTTGAAGGCCACTGCG GCCTGTCGAGCTGCAAAGCTCCAGGACTGCACGATGCTCGTGAACGGAGACGACCTTGTC GTTATCTGTGAAAGCGCGGGAACCCAGGAGGATGCGGCGGCCCTACGAGCCTTCACGGAG GCTATGACTAGGTACTCCGCCCCCCCCGGGGATCCGCCCCAACCAGAATACGACCTGGAG CTGATAACATCATGTTCCTCCAATGTGTCAGTCGCGCACGATGCATCTGGCAAAAGGGTA TACTACCTCACCCGTGACCCCACCACCCCCCTTGCACGGGCTGCGTGGGAGACAGCTAGA CACACTCCAATCAACTCTTGGCTAGGCAATATCATCATGTATGCGCCCACCCTATGGGCA AGGATGATTCTGATGACTCACTTTTTCTCCATCCTTCTAGCTCAAGAGCAACTTGAAAAA GCCCTGGATTGTCAGATCTACGGGGCCTGCTACTCCATTGAGCCACTTGACCTACCTCAG ATCATTGAACGACTCCATGGTCTTAGCGCATTTACACTCCACAGTTACTCTCCAGGTGAG ATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCACCCTTGCGAACCTGGAGA CATCGGGCCAGAAGTGTCCGCGCTAAGCTACTGTCCCAGGGGGGGAGGGCCGCCACTTGT GGCAGATACCTCTTTAACTGGGCAGTAAGGACCAAGCTTAAACTCACTCCAATCCCGGCT GCGTCCCAGCTGGACTTGTCCGGCTGGTTCGTCGCTGGTTACAGCGGGGGAGACATATAT CACAGCCTGTCTCGTGCCCGACCCCGCTGGTTTCCGTTGTGCCTACTCCTACTTTTTGTA GGGGTAGGCATTTACCTGCTCCCCAACCGATGA PF01543 HCV_capsid PF01542 HCV_core PF01539 HCV_env PF01560 HCV_NS1 PF01538 HCV_NS2 PF01006 HCV_NS4a PF01001 HCV_NS4b PF01506 HCV_NS5a PF08300 HCV_NS5a_1a PF08301 HCV_NS5a_1b PF02907 Peptidase_S29 PF00998 RdRP_3 component viral capsid component virion component viral envelope function hydrolase activity function nucleotide binding function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function transferase activity function nucleotidyltransferase activity function binding function ATP binding function transferase activity, transferring phosphorus-containing groups function serine-type peptidase activity function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process interaction between organisms process interspecies interaction between organisms process transcription process physiological process process symbiosis, encompassing mutualism through parasitism process interaction with host process metabolism process virus-host interaction process viral life cycle process cellular metabolism process transformation of host cell by virus "
drug:(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE	" experimental This compound belongs to the benzocycloheptapyridines. These are aromatic compounds containing a benzene ring and a pyridine ring fused to a seven membered carbocycle. Benzocycloheptapyridines Organic Compounds Heterocyclic Compounds Benzocycloheptapyridines Chlorobenzenes Diazinanes Aryl Chlorides Pyridines and Derivatives Piperidines Piperazines Sulfonamides Sulfonyls Tertiary Amines Enamines Polyamines Dialkylamines Organochlorides chlorobenzene piperazine 1,4-diazinane aryl halide piperidine pyridine benzene aryl chloride sulfonic acid derivative sulfonyl sulfonamide tertiary amine polyamine enamine secondary aliphatic amine secondary amine amine organochloride organonitrogen compound organohalogen logP 2.62 ALOGPS logS -4 ALOGPS Water Solubility 4.72e-02 g/l ALOGPS logP 1.82 ChemAxon IUPAC Name (2S)-13-chloro-2-(1-methanesulfonylpiperidin-4-yl)-10-(piperazin-1-yl)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene ChemAxon Traditional IUPAC Name (2S)-13-chloro-2-(1-methanesulfonylpiperidin-4-yl)-10-(piperazin-1-yl)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene ChemAxon Molecular Weight 473.031 ChemAxon Monoisotopic Weight 472.169974589 ChemAxon SMILES [H][C@]1(C2CCN(CC2)S(C)(=O)=O)C2=C(C=C(Cl)C=C2)C(=CC2=C1N=CC=C2)N1CCNCC1 ChemAxon Molecular Formula C24H29ClN4O2S ChemAxon InChI InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1 ChemAxon InChIKey InChIKey=ZMGCFGGMTCMSDP-QHCPKHFHSA-N ChemAxon Polar Surface Area (PSA) 65.54 ChemAxon Refractivity 129.91 ChemAxon Polarizability 50.16 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.23 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9547909 PubChem Substance 99443687 ChemSpider 7826847 PDB 736 BE0002373 Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Involved in protein prenyltransferase activity Catalyzes the transfer of a farnesyl or geranyl-geranyl moiety from farnesyl or geranyl-geranyl pyrophosphate to a cysteine at the fourth position from the C-terminus of several proteins having the C-terminal sequence Cys-aliphatic-aliphatic-X. The alpha subunit is thought to participate in a stable complex with the substrate. The beta subunit binds the peptide substrate FNTA 8p11 None 4.72 44409.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3782 GenAtlas FNTA GeneCards FNTA GenBank Gene Database L10413 UniProtKB P49354 UniProt Accession FNTA_HUMAN CAAX farnesyltransferase alpha subunit EC 2.5.1.58 EC 2.5.1.59 FTase-alpha GGTase-I-alpha Ras proteins prenyltransferase alpha Type I protein geranyl-geranyltransferase alpha subunit >Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDS PSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLT RDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLR DPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQR YFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLL DLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIG RSLQSKHSTENDSPTNVQQ >1140 bp ATGGCGGCCACCGAGGGGGTCGGGGAGGCTGCGCAAGGGGGCGAGCCCGGGCAGCCGGCG CAACCCCCGCCCCAGCCGCACCCACCGCCGCCCCAGCAGCAGCACAAGGAAGAGATGGCG GCCGAGGCTGGGGAAGCCGTGGCGTCCCCCATGGACGACGGGTTTGTGAGCCTGGACTCG CCCTCCTATGTCCTGTACAGGGACAGAGCAGAATGGGCTGATATAGATCCGGTGCCGCAG AATGATGGCCCCAATCCCGTGGTCCAGATCATTTATAGTGACAAATTTAGAGATGTTTAT GATTACTTCCGAGCTGTCCTGCAGCGTGATGAAAGAAGTGAACGAGCTTTTAAGCTAACC CGGGATGCTATTGAGTTAAATGCAGCCAATTATACAGTGTGGCATTTCCGGAGAGTTCTT TTGAAGTCACTTCAGAAGGATCTACATGAGGAAATGAACTACATCACTGCAATAATTGAG GAGCAGCCCAAAAACTATCAAGTTTGGCATCATAGGCGAGTATTAGTGGAATGGCTAAGA GATCCATCTCAGGAGCTTGAATTTATTGCTGATATTCTTAATCAGGATGCAAAGAATTAT CATGCCTGGCAGCATCGACAATGGGTTATTCAGGAATTTAAACTTTGGGATAATGAGCTG CAGTATGTGGACCAACTTCTGAAAGAGGATGTGAGAAATAACTCTGTCTGGAACCAAAGA TACTTCGTTATTTCTAACACCACTGGCTACAATGATCGTGCTGTATTGGAGAGAGAAGTC CAATACACTCTGGAAATGATTAAACTAGTACCACATAATGAAAGTGCATGGAACTATTTG AAAGGGATTTTGCAGGATCGTGGTCTTTCCAAATATCCTAATCTGTTAAATCAATTACTT GATTTACAACCAAGTCATAGTTCCCCCTACCTAATTGCCTTTCTTGTGGATATCTATGAA GACATGCTAGAAAATCAGTGTGACAATAAGGAAGACATTCTTAATAAAGCATTAGAGTTA TGTGAAATCCTAGCTAAAGAAAAGGACACTATAAGAAAGGAATATTGGAGATACATTGGA AGATCCCTTCAAAGCAAACACAGCACAGAAAATGACTCACCAACAAATGTACAGCAATAA PF01239 PPTA function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function prenyltransferase activity function protein prenyltransferase activity function catalytic activity process biopolymer modification process protein modification process protein amino acid lipidation process physiological process process protein prenylation process metabolism process protein amino acid prenylation process macromolecule metabolism process biopolymer metabolism BE0002372 Protein farnesyltransferase subunit beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Protein farnesyltransferase subunit beta Involved in catalytic activity Catalyzes the transfer of a farnesyl moiety from farnesyl pyrophosphate to a cysteine at the fourth position from the C-terminus of several proteins. The beta subunit is responsible for peptide-binding FNTB 14q23-q24 None 5.67 48774.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3785 GenAtlas FNTB GeneCards FNTB GenBank Gene Database L00635 UniProtKB P49356 UniProt Accession FNTB_HUMAN CAAX farnesyltransferase subunit beta EC 2.5.1.58 FTase-beta RAS proteins prenyltransferase beta >Protein farnesyltransferase subunit beta MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFS SYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQ IVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQY LYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIG GVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCY SFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDF YHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPV PGFEELKDETSAEPATD >1314 bp ATGGCTTCTCCGAGTTCTTTCACCTACTATTGCCCTCCATCTTCCTCCCCCGTCTGGTCA GAGCCGCTGTACAGTCTGAGGCCCGAGCACGCGCGAGAGCGGTTGCAGGACGACTCGGTG GAAACAGTCACGTCCATAGAACAGGCAAAAGTAGAAGAAAAGATCCAAGAGGTCTTCAGT TCTTACAAGTTCAACCACCTTGTACCAAGGCTTGTTTTGCAGAGGGAGAAGCACTTCCAT TATCTGAAAAGAGGCCTTCGACAACTGACAGATGCCTATGAGTGTCTGGATGCCAGCCGC CCATGGCTCTGCTATTGGATCCTGCACAGCTTGGAACTGCTAGATGAACCCATCCCCCAG ATAGTGGCTACAGATGTGTGTCAGTTCCTGGAGCTGTGTCAGAGCCCAGAAGGTGGCTTT GGAGGAGGACCCGGTCAGTATCCACACCTTGCACCCACATATGCAGCAGTCAATGCATTG TGCATCATTGGCACCGAGGAGGCCTATGACATCATTAACAGAGAGAAGCTTCTTCAGTAT TTGTACTCCCTGAAGCAACCTGACGGCTCCTTTCTCATGCATGTCGGAGGTGAGGTGGAT GTGAGAAGCGCATACTGTGCTGCCTCCGTAGCCTCGCTGACCAACATCATCACTCCAGAC CTCTTTGAGGGCACTGCTGAATGGATAGCAAGGTGTCAGAACTGGGAAGGTGGCATTGGC GGGGTACCAGGGATGGAAGCCCATGGTGGCTATACCTTCTGTGGCCTGGCCGCGCTGGTA ATCCTCAAGAGGGAACGTTCCTTGAACTTGAAGAGCTTATTACAATGGGTGACAAGCCGG CAGATGCGATTTGAAGGAGGATTTCAGGGCCGCTGCAACAAGCTGGTGGATGGCTGCTAC TCCTTCTGGCAGGCGGGGCTCCTGCCCCTGCTCCACCGCGCACTGCACGCCCAAGGTGAC CCTGCCCTTAGCATGAGCCACTGGATGTTCCATCAGCAGGCCCTGCAGGAGTACATCCTG ATGTGCTGCCAGTGCCCTGCGGGGGGGCTTCTGGATAAACCTGGCAAGTCGCGTGATTTC TACCACACCTGCTACTGCCTGAGCGGCCTGTCCATAGCCCAGCACTTCGGCAGCGGAGCC ATGTTGCATGATGTGGTCCTGGGTGTGCCCGAAAACGCTCTGCAGCCCACTCACCCAGTG TACAACATTGGACCAGACAAGGTGATCCAGGCCACTACATACTTTCTACAGAAGCCAGTC CCAGGTTTTGAGGAGCTTAAGGATGAGACATCGGCAGAGCCTGCAACCGACTAG PF00432 Prenyltrans function catalytic activity "
drug:(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione	" experimental This compound belongs to the gluco/mineralocorticoids, progestogins and derivatives. These are steroids whose structure is based on an hydroxylated prostane moiety. Gluco/mineralocorticoids, Progestogins and Derivatives Organic Compounds Lipids Steroids and Steroid Derivatives Gluco/mineralocorticoids, Progestogins and Derivatives Ketosteroids Hydroxysteroids Cyclohexanols Tertiary Alcohols Ketones Cyclic Alcohols and Derivatives Enolates Polyamines Primary Alcohols Aldehydes 3-keto-steroid 11-hydroxy-steroid 17-hydroxy-steroid 20-keto-steroid cyclohexanol tertiary alcohol cyclic alcohol secondary alcohol ketone primary alcohol enolate polyamine alcohol carbonyl group aldehyde logP 1.79 ALOGPS logS -3.3 ALOGPS Water Solubility 1.99e-01 g/l ALOGPS logP 1.28 ChemAxon IUPAC Name (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one ChemAxon Traditional IUPAC Name hydrocortisone ChemAxon Molecular Weight 362.4599 ChemAxon Monoisotopic Weight 362.20932407 ChemAxon SMILES [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C ChemAxon Molecular Formula C21H30O5 ChemAxon InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 ChemAxon InChIKey InChIKey=JYGXADMDTFJGBT-VWUMJDOOSA-N ChemAxon Polar Surface Area (PSA) 94.83 ChemAxon Refractivity 97.4 ChemAxon Polarizability 39.55 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.58 ChemAxon pKa (strongest basic) -2.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5754 PubChem Substance 99444357 ChemSpider 5551 PDB HCY BE0000209 Corticosteroid-binding globulin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Corticosteroid-binding globulin Involved in serine-type endopeptidase inhibitor activity Major transport protein for glucocorticoids and progestins in the blood of almost all vertebrate species SERPINA6 14q32.1 Secreted protein None 5.94 45141.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1540 GenAtlas SERPINA6 GeneCards SERPINA6 GenBank Gene Database J02943 GenBank Protein Database 179971 UniProtKB P08185 UniProt Accession CBG_HUMAN CBG Corticosteroid-binding globulin precursor Serpin A6 Transcortin >Corticosteroid-binding globulin precursor MPLLLYTCLLWLPTSGLWTVQAMDPNAAYVNMSNHHRGLASANVDFAFSLYKHLVALSPK KNIFISPVSISMALAMLSLGTCGHTRAQLLQGLGFNLTERSETEIHQGFQHLHQLFAKSD TSLEMTMGNALFLDGSLELLESFSADIKHYYESEVLAMNFQDWATASRQINSYVKNKTQG KIVDLFSGLDSPAILVLVNYIFFKGTWTQPFDLASTREENFYVDETTVVKVPMMLQSSTI SYLHDSELPCQLVQMNYVGNGTVFFILPDKGKMNTVIAALSRDTINRWSAGLTSSQVDLY IPKVTISGVYDLGDVLEEMGIADLFTNQANFSRITQDAQLKSSKVVHKAVLQLNEEGVDT AGSTGVTLNLTSKPIILRFNQPFIIMIFDHFTWSSLFLARVMNPV >1218 bp ATGCCACTCCTCCTGTACACCTGTCTTCTCTGGCTGCCCACCAGCGGCCTCTGGACCGTC CAGGCCATGGATCCTAACGCTGCTTATGTGAACATGAGTAACCATCACCGGGGCCTGGCT TCAGCCAACGTTGACTTTGCCTTCAGCCTGTATAAGCACCTAGTGGCCTTGAGTCCCAAA AAGAACATTTTCATCTCCCCTGTGAGCATCTCCATGGCCTTAGCTATGCTGTCCCTGGGC ACCTGTGGCCACACACGGGCCCAGCTTCTCCAGGGCCTGGGTTTCAACCTCACTGAGAGG TCTGAGACTGAGATCCACCAGGGTTTCCAGCACCTGCACCAACTCTTTGCAAAGTCAGAC ACCAGCTTAGAAATGACTATGGGCAATGCCTTGTTTCTTGATGGCAGCCTGGAGTTGCTG GAGTCATTCTCAGCAGACATCAAGCACTACTATGAGTCAGAGGTCTTGGCTATGAATTTC CAGGACTGGGCAACAGCCAGCAGACAGATCAACAGCTATGTCAAGAATAAGACACAGGGG AAAATTGTCGACTTGTTTTCAGGGCTGGATAGCCCAGCCATCCTCGTCCTGGTCAACTAT ATCTTCTTCAAAGGCACATGGACACAGCCCTTTGACCTGGCAAGCACCAGGGAGGAGAAC TTCTATGTGGACGAGACAACTGTGGTGAAGGTGCCCATGATGTTGCAGTCGAGCACCATC AGTTACCTTCATGACTCAGAGCTCCCCTGCCAGCTGGTGCAGATGAACTACGTGGGCAAT GGGACTGTCTTCTTCATCCTTCCGGACAAGGGGAAGATGAACACAGTCATCGCTGCACTG AGCCGGGACACGATTAACAGGTGGTCCGCAGGCCTGACCAGCAGCCAGGTGGACCTGTAC ATTCCAAAGGTCACCATCTCTGGAGTCTATGACCTTGGAGATGTGCTGGAGGAAATGGGC ATTGCAGACTTGTTCACCAACCAGGCAAATTTCTCACGCATCACCCAGGACGCCCAGCTG AAGTCATCAAAGGTGGTCCATAAAGCTGTGCTGCAACTCAATGAGGAGGGTGTGGACACA GCTGGCTCCACTGGGGTCACCCTAAACCTGACGTCCAAGCCTATCATCTTGCGTTTCAAC CAGCCCTTCATCATCATGATCTTCGACCACTTCACCTGGAGCAGCCTTTTCCTGGCGAGG GTTATGAACCCAGTGTAA PF00079 Serpin function enzyme inhibitor activity function protease inhibitor activity function endopeptidase inhibitor activity function serine-type endopeptidase inhibitor activity function enzyme regulator activity "
drug:(13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE	" experimental This compound belongs to the quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Quinoxalines Organic Compounds Heterocyclic Compounds Naphthyridines Quinoxalines Indazoles Alkyl Aryl Ethers Pyrazines Pyrazolones Benzene and Substituted Derivatives Pyrazoles Pyrrolidines Tertiary Amines Polyamines alkyl aryl ether benzene pyrazolinone pyrazine pyrrolidine pyrazole azole tertiary amine ether polyamine amine organonitrogen compound logP 1.86 ALOGPS logS -3.1 ALOGPS Water Solubility 3.35e-01 g/l ALOGPS logP 2.14 ChemAxon IUPAC Name (13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17(25),18,20-heptaene-23,27-dione ChemAxon Traditional IUPAC Name (13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17(25),18,20-heptaene-23,27-dione ChemAxon Molecular Weight 403.4338 ChemAxon Monoisotopic Weight 403.164439563 ChemAxon SMILES [H][C@]12CN(CCN3NC4=C(C=CC=C4C3=O)C3=NC4=C(NC3=O)C=CC=C4O1)[C@]([H])(C)C2 ChemAxon Molecular Formula C22H21N5O3 ChemAxon InChI InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1 ChemAxon InChIKey InChIKey=KBLPHMRCKHFBJB-OLZOCXBDSA-N ChemAxon Polar Surface Area (PSA) 86.27 ChemAxon Refractivity 116.32 ChemAxon Polarizability 42.01 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.26 ChemAxon pKa (strongest basic) 7.01 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16046126 PubChem Substance 99443359 ChemSpider 13174538 PDB 1CD BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE	" experimental This compound belongs to the ketosteroids. These are steroid derivatives comprising a ketone group attached to steroid skeleton. Ketosteroids Organic Compounds Lipids Steroids and Steroid Derivatives Ketosteroids Estrogens and Derivatives Cyclohexanones Polyamines cyclohexanone ketone polyamine carbonyl group logP 3.2 ALOGPS logS -4.5 ALOGPS Water Solubility 8.79e-03 g/l ALOGPS logP 3.67 ChemAxon IUPAC Name (1R,2S,7S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione ChemAxon Traditional IUPAC Name (1R,2S,7S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione ChemAxon Molecular Weight 274.3978 ChemAxon Monoisotopic Weight 274.193280076 ChemAxon SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@H]34)[C@@H]1CCC2=O ChemAxon Molecular Formula C18H26O2 ChemAxon InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1 ChemAxon InChIKey InChIKey=CRDKSBHJIGNEOH-IMRIKWHGSA-N ChemAxon Polar Surface Area (PSA) 34.14 ChemAxon Refractivity 78.31 ChemAxon Polarizability 32.21 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 19.96 ChemAxon pKa (strongest basic) -7.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288172 PubChem Substance 46506451 PDB ESR BE0001607 Steroid Delta-isomerase Comamonas testosteroni unknown Steroid Delta-isomerase Involved in steroid delta-isomerase activity A 3-oxo-Delta(5)-steroid = a 3-oxo-Delta(4)- steroid ksi None 5.13 13398.0 Comamonas testosteroni GenBank Gene Database M22749 GenBank Protein Database 151322 UniProtKB P00947 UniProt Accession SDIS_COMTE Delta(5)-3-ketosteroid isomerase EC 5.3.3.1 >Steroid Delta-isomerase MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDPVGSEPRSGTAAIREFYANSLK LPLAVELTQEVRAVANEAAFAFTVSFEYQGRKTVVAPIDHFRFNGAGKVVSMRALFGEKN IHAGA >378 bp ATGAATACCCCAGAACATATGACCGCCGTGGTACAGCGCTATGTGGCTGCGCTCAATGCC GGCGATCTGGACGGCATCGTCGCGCTGTTTGCCGATGACGCCACGGTGGAAGACCCCGTG GGTTCCGAGCCCAGGTCCGGTACGGCTGCGATTCGTGAGTTTTACGCCAACTCGCTCAAA CTGCCTTTGGCGGTGGAGCTGACGCAGGAGGTACGCGCGGTCGCCAACGAAGCGGCCTTC GCTTTCACCGTCAGCTTCGAGTATCAGGGCCGCAAGACCGTGGTTGCGCCCATCGATCAC TTTCGCTTCAATGGCGCCGGCAAGGTGGTGAGCATGCGCGCCTTGTTTGGCGAGAAGAAT ATTCACGCTGGCGCCTGA PF02136 NTF2 component cell component intracellular function catalytic activity function transporter activity function isomerase activity function intramolecular oxidoreductase activity function intramolecular oxidoreductase activity, transposing C=C bonds function steroid delta-isomerase activity process transport process physiological process process cellular physiological process "
drug:(16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL	" experimental This compound belongs to the hydroxysteroids. These are compounds containing an steroid backbone, with at least one hydrogen substituted by an hydroxyl group. Hydroxysteroids Organic Compounds Lipids Steroids and Steroid Derivatives Hydroxysteroids Phenanthrenes and Derivatives Tetralins Phenols and Derivatives 1,2-Diols Secondary Alcohols Cyclic Alcohols and Derivatives Enols Polyamines phenanthrene tetralin phenol derivative benzene cyclic alcohol secondary alcohol 1,2-diol polyol polyamine enol alcohol logP 2.54 ALOGPS logS -3.4 ALOGPS Water Solubility 1.19e-01 g/l ALOGPS logP 2.67 ChemAxon IUPAC Name (1S,10R,11S,13R,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,13,14-triol ChemAxon Traditional IUPAC Name 17-epiestriol ChemAxon Molecular Weight 288.3814 ChemAxon Monoisotopic Weight 288.172544634 ChemAxon SMILES [H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@]1([H])O ChemAxon Molecular Formula C18H24O3 ChemAxon InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1 ChemAxon InChIKey InChIKey=PROQIPRRNZUXQM-PNVOZDDCSA-N ChemAxon Polar Surface Area (PSA) 60.69 ChemAxon Refractivity 81.27 ChemAxon Polarizability 32.97 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 10.33 ChemAxon pKa (strongest basic) -3.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 256737 PubChem Substance 99444173 ChemSpider 225189 PDB E3O BE0004057 Nuclear receptor coactivator 5 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor coactivator 5 Translation, ribosomal structure and biogenesis Nuclear receptor coregulator that can have both coactivator and corepressor functions. Interacts with nuclear receptors for steroids (ESR1 and ESR2) independently of the steroid binding domain (AF-2) of the ESR receptors, and with the orphan nuclear receptor NR1D2. Involved in the coactivation of nuclear steroid receptors (ER) as well as the corepression of MYC/c-myc in response to 17-beta-estradiol (E2) NCOA5 20q12-q13.12 Nucleus None 9.93 65535.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:15909 GeneCards NCOA5 GenBank Gene Database AF230533 GenBank Protein Database 11526821 UniProtKB Q9HCD5 UniProt Accession NCOA5_HUMAN CIA Coactivator independent of AF-2 NCoA-5 >Nuclear receptor coactivator 5 MNTAPSRPSPTRRDPYGFGDSRDSRRDRSPIRGSPRREPRDGRNGRDARDSRDIRDPRDL RDHRHSRDLRDHRDSRSVRDVRDVRDLRDFRDLRDSRDFRDQRDPMYDRYRDMRDSRDPM YRREGSYDRYLRMDDYCRRKDDSYFDRYRDSFDGRGPPGPESQSRAKERLKREERRREEL YRQYFEEIQRRFDAERPVDCSVIVVNKQTKDYAESVGRKVRDLGMVVDLIFLNTEVSLSQ ALEDVSRGGSPFAIVITQQHQIHRSCTVNIMFGTPQEHRNMPQADAMVLVARNYERYKNE CREKEREEIARQAAKMADEAILQERERGGPEEGVRGGHPPAIQSLINLLADNRYLTAEET DKIINYLRERKERLMRSSTDSLPGPISRQPLGATSGASLKTQPSSQPLQSGQVLPSATPT PSAPPTSQQELQAKILSLFNSGTVTANSSSASPSVAAGNTPNQNFSTAANSQPQQRSQAS GNQPPSILGQGGSAQNMGPRPGAPSQGLFGQPSSRLAPASNMTSQRPVSSTGINFDNPSV QKALDTLIQSGPALSHLVSQTTAQMGQPQAPMGSYQRHY BE0000792 Estrogen receptor beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor beta Involved in transcription factor activity Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner. Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA- binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual ESR2 14q23.2 Nucleus None 8.55 59217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3468 GenAtlas ESR2 GeneCards ESR2 GenBank Gene Database AB006590 GenBank Protein Database 2911152 IUPHAR 621 Guide to Pharmacology 107 UniProtKB Q92731 UniProt Accession ESR2_HUMAN ER-beta >Estrogen receptor beta MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPS NVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVN RETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGH NDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLH CAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTK LADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDA DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMK CKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ >1593 bp ATGGATATAAAAAACTCACCATCTAGCCTTAATTCTCCTTCCTCCTACAACTGCAGTCAA TCCATCTTACCCCTGGAGCACGGCTCCATATACATACCTTCCTCCTATGTAGACAGCCAC CATGAATATCCAGCCATGACATTCTATAGCCCTGCTGTGATGAATTACAGCATTCCCAGC AATGTCACTAACTTGGAAGGTGGGCCTGGTCGGCAGACCACAAGCCCAAATGTGTTGTGG CCAACACCTGGGCACCTTTCTCCTTTAGTGGTCCATCGCCAGTTATCACATCTGTATGCG GAACCTCAAAAGAGTCCCTGGTGTGAAGCAAGATCGCTAGAACACACCTTACCTGTAAAC AGAGAGACACTGAAAAGGAAGGTTAGTGGGAACCGTTGCGCCAGCCCTGTTACTGGTCCA GGTTCAAAGAGGGATGCTCACTTCTGCGCTGTCTGCAGCGATTACGCATCGGGATATCAC TATGGAGTCTGGTCGTGTGAAGGATGTAAGGCCTTTTTTAAAAGAAGCATTCAAGGACAT AATGATTATATTTGTCCAGCTACAAATCAGTGTACAATCGATAAAAACCGGCGCAAGAGC TGCCAGGCCTGCCGACTTCGGAAGTGTTACGAAGTGGGAATGGTGAAGTGTGGCTCCCGG AGAGAGAGATGTGGGTACCGCCTTGTGCGGAGACAGAGAAGTGCCGACGAGCAGCTGCAC TGTGCCGGCAAGGCCAAGAGAAGTGGCGGCCACGCGCCCCGAGTGCGGGAGCTGCTGCTG GACGCCCTGAGCCCCGAGCAGCTAGTGCTCACCCTCCTGGAGGCTGAGCCGCCCCATGTG CTGATCAGCCGCCCCAGTGCGCCCTTCACCGAGGCCTCCATGATGATGTCCCTGACCAAG TTGGCCGACAAGGAGTTGGTACACATGATCAGCTGGGCCAAGAAGATTCCCGGCTTTGTG GAGCTCAGCCTGTTCGACCAAGTGCGGCTCTTGGAGAGCTGTTGGATGGAGGTGTTAATG ATGGGGCTGATGTGGCGCTCAATTGACCACCCCGGCAAGCTCATCTTTGCTCCAGATCTT GTTCTGGACAGGGATGAGGGGAAATGCGTAGAAGGAATTCTGGAAATCTTTGACATGCTC CTGGCAACTACTTCAAGGTTTCGAGAGTTAAAACTCCAACACAAAGAATATCTCTGTGTC AAGGCCATGATCCTGCTCAATTCCAGTATGTACCCTCTGGTCACAGCGACCCAGGATGCT GACAGCAGCCGGAAGCTGGCTCACTTGCTGAACGCCGTGACCGATGCTTTGGTTTGGGTG ATTGCCAAGAGCGGCATCTCCTCCCAGCAGCAATCCATGCGCCTGGCTAACCTCCTGATG CTCCTGTCCCACGTCAGGCATGCGAGTAACAAGGGCATGGAACATCTGCTCAACATGAAG TGCAAAAATGTGGTCCCAGTGTATGACCTGCTGCTGGAGATGCTGAATGCCCACGTGCTT CGCGGGTGCAAGTCCTCCATCACGGGGTCCGAGTGCAGCCCGGCAGAGGACAGTAAAAGC AAAGAGGGCTCCCAGAACCCACAGTCTCAGTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate	" experimental This compound belongs to the steroids and steroid derivatives. These are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Steroids and Steroid Derivatives Organic Compounds Lipids Steroids and Steroid Derivatives Phenanthrenes and Derivatives Tetralins Anisoles Alkyl Aryl Ethers Organic Sulfites Sulfuric Acid Amide Esters Nitriles Polyamines phenanthrene tetralin anisole phenol ether alkyl aryl ether benzene sulfuric acid amide ester sulfuric acid derivative organic sulfite polyamine nitrile ether carbonitrile organonitrogen compound logP 3.9 ALOGPS logS -4.8 ALOGPS Water Solubility 6.59e-03 g/l ALOGPS logP 3.24 ChemAxon IUPAC Name (1S,10S,11S,14R,15R)-14-(cyanomethyl)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl sulfamate ChemAxon Traditional IUPAC Name (1S,10S,11S,14R,15R)-14-(cyanomethyl)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl sulfamate ChemAxon Molecular Weight 404.523 ChemAxon Monoisotopic Weight 404.176978084 ChemAxon SMILES [H][C@]1(CC#N)CC[C@@]2([H])[C@]3([H])CCC4=CC(OS(N)(=O)=O)=C(OC)C=C4[C@@]3([H])CC[C@]12C ChemAxon Molecular Formula C21H28N2O4S ChemAxon InChI InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1 ChemAxon InChIKey InChIKey=NTSPHKOMJMBWOU-NNKXXINSSA-N ChemAxon Polar Surface Area (PSA) 102.41 ChemAxon Refractivity 106.17 ChemAxon Polarizability 44.39 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 10.5 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11188898 PubChem Substance 99444067 ChemSpider 9363982 PDB CTF BE0000322 Carbonic anhydrase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carbonic anhydrase 2 Inorganic ion transport and metabolism Reversible hydration of carbon dioxide CA2 8q22 Cytoplasm None 7.47 29115.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1373 GenAtlas CA2 GeneCards CA2 GenBank Gene Database M77181 GenBank Protein Database 179780 UniProtKB P00918 UniProt Accession CAH2_HUMAN CA-II Carbonate dehydratase II Carbonic anhydrase C Carbonic anhydrase II EC 4.2.1.1 >Carbonic anhydrase 2 SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILN NGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLV HWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPR GLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMV DNWRPAQPLKNRQIKASFK >783 bp ATGTCCCATCACTGGGGGTACGGCAAACACAACGGACCTGAGCACTGGCATAAGGACTTC CCCATTGCCAAGGGAGAGCGCCAGTCCCCTGTTGACATCGACACTCATACAGCCAAGTAT GACCCTTCCCTGAAGCCCCTGTCTGTTTCCTATGATCAAGCAACTTCCCTGAGGATCCTC AACAATGGTCATGCTTTCAACGTGGAGTTTGATGACTCTCAGGACAAAGCAGTGCTCAAG GGAGGACCCCTGGATGGCACTTACAGATTGATTCAGTTTCACTTTCACTGGGGTTCACTT GATGGACAAGGTTCAGAGCATACTGTGGATAAAAAGAAATATGCTGCAGAACTTCACTTG GTTCACTGGAACACCAAATATGGGGATTTTGGGAAAGCTGTGCAGCAACCTGATGGACTG GCCGTTCTAGGTATTTTTTTGAAGGTTGGCAGCGCTAAACCGGGCCTTCAGAAAGTTGTT GATGTGCTGGATTCCATTAAAACAAAGGGCAAGAGTGCTGACTTCACTAACTTCGATCCT CGTGGCCTCCTTCCTGAATCCTTGGATTACTGGACCTACCCAGGCTCACTGACCACCCCT CCTCTTCTGGAATGTGTGACCTGGATTGTGCTCAAGGAACCCATCAGCGTCAGCAGCGAG CAGGTGTTGAAATTCCGTAAACTTAACTTCAATGGGGAGGGTGAACCCGAAGAACTGATG GTGGACAACTGGCGCCCAGCTCAGCCACTGAAGAACAGGCAAATCAAAGCTTCCTTCAAA TAA PF00194 Carb_anhydrase function lyase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function carbon-oxygen lyase activity function binding function hydro-lyase activity function carbonate dehydratase activity function catalytic activity process physiological process process one-carbon compound metabolism process metabolism process cellular metabolism "
drug:(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime	" experimental This compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Phenylpyrazoles Organic Compounds Heterocyclic Compounds Azoles Pyrazoles Indanes Aminopiperidines Pyridines and Derivatives Benzene and Substituted Derivatives Oximes Polyamines Dialkylamines indane 4-aminopiperidine benzene pyridine piperidine oxime secondary aliphatic amine polyamine secondary amine amine organonitrogen compound logP 2.39 ALOGPS logS -4 ALOGPS Water Solubility 3.87e-02 g/l ALOGPS logP 1.15 ChemAxon IUPAC Name N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-inden-1-ylidene]hydroxylamine ChemAxon Traditional IUPAC Name N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)pyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine ChemAxon Molecular Weight 373.4509 ChemAxon Monoisotopic Weight 373.190260383 ChemAxon SMILES O\N=C1/CCC2=CC(=CC=C12)C1=CN(N=C1C1=CC=NC=C1)C1CCNCC1 ChemAxon Molecular Formula C22H23N5O ChemAxon InChI InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+ ChemAxon InChIKey InChIKey=KWEFZSZCLBHIEQ-YYADALCUSA-N ChemAxon Polar Surface Area (PSA) 75.33 ChemAxon Refractivity 120.35 ChemAxon Polarizability 41.93 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.37 ChemAxon pKa (strongest basic) 10.13 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11653652 PubChem Substance 99445024 ChemSpider 9828390 PDB SM5 BE0000634 Serine/threonine-protein kinase B-raf Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase B-raf Involved in protein kinase activity Involved in the transduction of mitogenic signals from the cell membrane to the nucleus. May play a role in the postsynaptic responses of hippocampal neuron BRAF 7q34 Cytoplasm None 7.58 84438.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1097 GenAtlas BRAF GeneCards BRAF GenBank Gene Database M95712 GenBank Protein Database 41387220 UniProtKB P15056 UniProt Accession BRAF_HUMAN EC 2.7.11.1 p94 v-Raf murine sarcoma viral oncogene homolog B1 >B-Raf proto-oncogene serine/threonine-protein kinase MAALSGGGGGGAEPGQALFNGDMEPEAGAGAGAAASSAADPAIPEEVWNIKQMIKLTQEH IEALLDKFGGEHNPPSIYLEAYEEYTSKLDALQQREQQLLESLGNGTDFSVSSSASMDTV TSSSSSSLSVLPSSLSVFQNPTDVARSNPKSPQKPIVRVFLPNKQRTVVPARCGVTVRDS LKKALMMRGLIPECCAVYRIQDGEKKPIGWDTDISWLTGEELHVEVLENVPLTTHNFVRK TFFTLAFCDFCRKLLFQGFRCQTCGYKFHQRCSTEVPLMCVNYDQLDLLFVSKFFEHHPI PQEEASLAETALTSGSSPSAPASDSIGPQILTSPSPSKSIPIPQPFRPADEDHRNQFGQR DRSSSAPNVHINTIEPVNIDDLIRDQGFRGDGGSTTGLSATPPASLPGSLTNVKALQKSP GPQRERKSSSSSEDRNRMKTLGRRDSSDDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDV AVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHH LHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATV KSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNIN NRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARS LPKIHRSASEPSLNRAGFQTEDFSLYACASPKTPIQAGGYGAFPVH >2301 bp ATGGCGGCGCTGAGCGGTGGCGGTGGTGGCGGCGCGGAGCCGGGCCAGGCTCTGTTCAAC GGGGACATGGAGCCCGAGGCCGGCGCCGGCGCCGGCGCCGCGGCCTCTTCGGCTGCGGAC CCTGCCATTCCGGAGGAGGTGTGGAATATCAAACAAATGATTAAGTTGACACAGGAACAT ATAGAGGCCCTATTGGACAAATTTGGTGGGGAGCATAATCCACCATCAATATATCTGGAG GCCTATGAAGAATACACCAGCAAGCTAGATGCACTCCAACAAAGAGAACAACAGTTATTG GAATCTCTGGGGAACGGAACTGATTTTTCTGTTTCTAGCTCTGCATCAATGGATACCGTT ACATCTTCTTCCTCTTCTAGCCTTTCAGTGCTACCTTCATCTCTTTCAGTTTTTCAAAAT CCCACAGATGTGGCACGGAGCAACCCCAAGTCACCACAAAAACCTATCGTTAGAGTCTTC CTGCCCAACAAACAGAGGACAGTGGTACCTGCAAGGTGTGGAGTTACAGTCCGAGACAGT CTAAAGAAAGCACTGATGATGAGAGGTCTAATCCCAGAGTGCTGTGCTGTTTACAGAATT CAGGATGGAGAGAAGAAACCAATTGGTTGGGACACTGATATTTCCTGGCTTACTGGAGAA GAATTGCATGTGGAAGTGTTGGAGAATGTTCCACTTACAACACACAACTTTGTACGAAAA ACGTTTTTCACCTTAGCATTTTGTGACTTTTGTCGAAAGCTGCTTTTCCAGGGTTTCCGC TGTCAAACATGTGGTTATAAATTTCACCAGCGTTGTAGTACAGAAGTTCCACTGATGTGT GTTAATTATGACCAACTTGATTTGCTGTTTGTCTCCAAGTTCTTTGAACACCACCCAATA CCACAGGAAGAGGCGTCCTTAGCAGAGACTGCCCTAACATCTGGATCATCCCCTTCCGCA CCCGCCTCGGACTCTATTGGGCCCCAAATTCTCACCAGTCCGTCTCCTTCAAAATCCATT CCAATTCCACAGCCCTTCCGACCAGCAGATGAAGATCATCGAAATCAATTTGGGCAACGA GACCGATCCTCATCAGCTCCCAATGTGCATATAAACACAATAGAACCTGTCAATATTGAT GACTTGATTAGAGACCAAGGATTTCGTGGTGATGGAGGATCAACCACAGGTTTGTCTGCT ACCCCCCCTGCCTCATTACCTGGCTCACTAACTAACGTGAAAGCCTTACAGAAATCTCCA GGACCTCAGCGAGAAAGGAAGTCATCTTCATCCTCAGAAGACAGGAATCGAATGAAAACA CTTGGTAGACGGGACTCGAGTGATGATTGGGAGATTCCTGATGGGCAGATTACAGTGGGA CAAAGAATTGGATCTGGATCATTTGGAACAGTCTACAAGGGAAAGTGGCATGGTGATGTG GCAGTGAAAATGTTGAATGTGACAGCACCTACACCTCAGCAGTTACAAGCCTTCAAAAAT GAAGTAGGAGTACTCAGGAAAACACGACATGTGAATATCCTACTCTTCATGGGCTATTCC ACAAAGCCACAACTGGCTATTGTTACCCAGTGGTGTGAGGGCTCCAGCTTGTATCACCAT CTCCATATCATTGAGACCAAATTTGAGATGATCAAACTTATAGATATTGCACGACAGACT GCACAGGGCATGGATTACTTACACGCCAAGTCAATCATCCACAGAGACCTCAAGAGTAAT AATATATTTCTTCATGAAGACCTCACAGTAAAAATAGGTGATTTTGGTCTAGCTACAGTG AAATCTCGATGGAGTGGGTCCCATCAGTTTGAACAGTTGTCTGGATCCATTTTGTGGATG GCACCAGAAGTCATCAGAATGCAAGATAAAAATCCATACAGCTTTCAGTCAGATGTATAT GCATTTGGGATTGTTCTGTATGAATTGATGACTGGACAGTTACCTTATTCAAACATCAAC AACAGGGACCAGATAATTTTTATGGTGGGACGAGGATACCTGTCTCCAGATCTCAGTAAG GTACGGAGTAACTGTCCAAAAGCCATGAAGAGATTAATGGCAGAGTGCCTCAAAAAGAAA AGAGATGAGAGACCACTCTTTCCCCAAATTCTCGCCTCTATTGAGCTGCTGGCCCGCTCA TTGCCAAAAATTCACCGCAGTGCATCAGAACCCTCCTTGAATCGGGCTGGTTTCCAAACA GAGGATTTTAGTCTATATGCTTGTGCTTCTCCAAAAACACCCATCCAGGCAGGGGGATAT GGTGCGTTTCCTGTCCACTGA PF00069 Pkinase PF00130 C1_1 PF02196 RBD function kinase activity function nucleotide binding function protein kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function protein serine/threonine kinase activity function signal transducer activity function receptor signaling protein activity function catalytic activity function ATP binding function transferase activity, transferring phosphorus-containing groups process intracellular signaling cascade process protein amino acid phosphorylation process physiological process process cellular process process metabolism process cell communication process macromolecule metabolism process signal transduction process biopolymer metabolism process biopolymer modification process protein modification "
drug:(1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE	" experimental This compound belongs to the polyamines. These are compounds containing more than one amine group. Polyamines Organic Compounds Organonitrogen Compounds Amines Polyamines logP 1.42 ALOGPS logS -1.9 ALOGPS Water Solubility 1.87e+00 g/l ALOGPS logP 1.67 ChemAxon IUPAC Name (2R)-3,3-dimethylbutan-2-yl methylphosphinate ChemAxon Traditional IUPAC Name (2R)-3,3-dimethylbutan-2-yl methylphosphinate ChemAxon Molecular Weight 164.1824 ChemAxon Monoisotopic Weight 164.0966163 ChemAxon SMILES [H][C@](C)(O[P@]([H])(C)=O)C(C)(C)C ChemAxon Molecular Formula C7H17O2P ChemAxon InChI InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1 ChemAxon InChIKey InChIKey=QZUGWOMGKDLYKO-ZCFIWIBFSA-N ChemAxon Polar Surface Area (PSA) 26.3 ChemAxon Refractivity 43 ChemAxon Polarizability 17.52 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -6.6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937095 PubChem Substance 99444292 PDB GD7 BE0002705 Liver carboxylesterase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Liver carboxylesterase 1 Lipid transport and metabolism Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl CoA ester CES1 16q13-q22.1 Endoplasmic reticulum None 6.58 62522.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1863 GenAtlas CES1 GenBank Gene Database M73499 UniProtKB P23141 UniProt Accession EST1_HUMAN ACAT Acyl coenzyme A:cholesterol acyltransferase Brain carboxylesterase hBr1 EC 3.1.1.1 Egasyn HMSE Liver carboxylesterase 1 precursor Monocyte/macrophage serine esterase Serine esterase 1 TGH Triacylglycerol hydrolase >Liver carboxylesterase 1 MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPL GPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLN IYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFST GDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLF HRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLK MKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIP MQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDL IADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPF LKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLK DKEVAFWTNLFAKKAVEKPPQTEHIEL >1704 bp ATGTGGCTCCGTGCCTTTATCCTGGCCACTCTCTCTGCTTCCGCGGCTTGGGGGCATCCG TCCTCGCCACCTGTGGTGGACACCGTGCATGGCAAAGTGCTGGGGAAGTTCGTCAGCTTA GAAGGATTTGCACAGCCTGTGGCCATTTTCCTGGGAATCCCTTTTGCCAAGCCGCCTCTT GGACCCCTGAGGTTTACTCCACCGCAGCCTGCAGAACCATGGAGCTTTGTGAAGAATGCC ACCTCGTACCCTCCTATGTGCACCCAAGATCCCAAGGCGGGGCAGTTACTCTCAGAGCTA TTTACAAACCGAAAGGAGAACATTCCTCTCAAGCTTTCTGAAGACTGTCTTTACCTCAAT ATTTACACTCCTGCTGACTTGACCAAGAAAAACAGGCTGCCGGTGATGGTGTGGATCCAC GGAGGGGGGCTGATGGTGGGTGCGGCATCAACCTATGATGGGCTGGCCCTTGCTGCCCAT GAAAACGTGGTGGTGGTGACCATTCAATATCGCCTGGGCATCTGGGGATTCTTCAGCACA GGGGATGAACACAGCCGGGGGAACTGGGGTCACCTGGACCAGGTGGCTGCCCTGCGCTGG GTCCAGGACAACATTGCCAGCTTTGGAGGGAACCCAGGCTCTGTGACCATCTTTGGAGAG TCAGCGGGAGGAGAAAGTGTCTCTGTTCTTGTTTTGTCTCCATTGGCCAAGAACCTCTTC CACCGGGCCATTTCTGAGAGTGGCGTGGCCCTCACTTCTGTTCTGGTGAAGAAAGGTGAT GTCAAGCCCTTGGCTGAGCAAATTGCTATCACTGCTGGGTGCAAAACCACCACCTCTGCT GTCATGGTTCACTGCCTGCGACAGAAGACGGAAGAGGAGCTCTTGGAGACGACATTGAAA ATGAAATTCTTATCTCTGGACTTACAGGGAGACCCCAGAGAGAGTCAACCCCTTCTGGGC ACTGTGATTGATGGGATGCTGCTGCTGAAAACACCTGAAGAGCTTCAAGCTGAAAGGAAT TTCCACACTGTCCCCTACATGGTCGGAATTAACAAGCAGGAGTTTGGCTGGTTGATTCCA ATGCAGTTGATGAGCTATCCACTCTCCGAAGGGCAACTGGACCAGAAGACAGCCATGTCA CTCCTGTGGAAGTCCTATCCCCTTGTTTGCATTGCTAAGGAACTGATTCCAGAAGCCACT GAGAAATACTTAGGAGGAACAGACGACACTGTCAAAAAGAAAGACCTGTTCCTGGACTTG ATAGCAGATGTGATGTTTGGTGTCCCATCTGTGATTGTGGCCCGGAACCACAGAGATGCT GGAGCACCCACCTACATGTATGAGTTTCAGTACCGTCCAAGCTTCTCATCAGACATGAAA CCCAAGACGGTGATAGGAGACCACGGGGATGAGCTCTTCTCCGTCTTTGGGGCCCCATTT TTAAAAGAGGGTGCCTCAGAAGAGGAGATCAGACTTAGCAAGATGGTGATGAAATTCTGG GCCAACTTTGCTCGCAATGGAAACCCCAATGGGGAAGGGCTGCCCCACTGGCCAGAGTAC AACCAGAAGGAAGGGTATCTGCAGATTGGTGCCAACACCCAGGCGGCCCAGAAGCTGAAG GACAAAGAAGTAGCTTTCTGGACCAACCTCTTTGCCAAGAAGGCAGTGGAGAAGCCACCC CAGACAGAACACATAGAGCTGTGA PF00135 COesterase BE0004103 Platelet-activating factor acetylhydrolase IB subunit gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Platelet-activating factor acetylhydrolase IB subunit gamma Involved in 1-alkyl-2-acetylglycerophosphocholine ester Inactivates paf by removing the acetyl group at the sn-2 position. This is a catalytic subunit. Plays an important role during the development of brain PAFAH1B3 19q13.1 Cytoplasm None 6.84 25734.1 Human HUGO Gene Nomenclature Committee (HGNC) GNC:8576 GeneCards PAFAH1B3 GenBank Gene Database D63391 GenBank Protein Database 1122219 UniProtKB Q15102 UniProt Accession PA1B3_HUMAN PAF acetylhydrolase 29 kDa subunit PAF-AH 29 kDa subunit PAF-AH subunit gamma PAFAH subunit gamma >Platelet-activating factor acetylhydrolase IB subunit gamma MSGEENPASKPTPVQDVQGDGRWMSLHHRFVADSKDKEPEVVFIGDSLVQLMHQCEIWRE LFSPLHALNFGIGGDGTQHVLWRLENGELEHIRPKIVVVWVGTNNHGHTAEQVTGGIKAI VQLVNERQPQARVVVLGLLPRGQHPNPLREKNRQVNELVRAALAGHPRAHFLDADPGFVH SDGTISHHDMYDYLHLSRLGYTPVCRALHSLLLRLLAQDQGQGAPLLEPAP >696 bp ATGAGTGGAGAGGAGAACCCAGCCAGCAAGCCCACGCCGGTGCAGGACGTACAGGGCGAC GGGCGCTGGATGTCCCTGCACCATCGGTTCGTGGCTGACAGCAAAGATAAGGAACCCGAA GTCGTCTTCATCGGGGACTCCTTGGTCCAGCTCATGCACCAGTGCGAGATCTGGCGCGAG CTCTTCTCTCCTCTGCATGCACTTAACTTTGGCATTGGTGGTGACGGCACACAGCATGTA CTGTGGCGGCTGGAGAATGGGGAGCTGGAACACATCCGGCCCAAGATTGTGGTGGTCTGG GTGGGCACCAACAACCACGGACACACAGCAGAGCAGGTGACTGGTGGCATCAAGGCCATT GTGCAACTGGTGAATGAGCGACAGCCCCAGGCCCGGGTTGTGGTGCTGGGCCTGCTTCCG CGAGGCCAACATCCCAACCCACTTCGGGAGAAGAACCGACAGGTGAACGAGCTGGTACGG GCGGCACTGGCTGGCCACCCTCGGGCCCACTTCCTAGATGCCGACCCTGGCTTTGTGCAC TCAGATGGCACCATCAGCCATCATGACATGTATGATTACCTGCATCTGAGCCGCCTGGGC TACACACCTGTTTGCCGGGCTCTGCACTCCCTGCTTCTGCGTCTGCTGGCCCAAGACCAG GGCCAAGGTGCTCCCCTGCTGGAGCCCGCACCCTAA PF00657 Lipase_GDSL function hydrolase activity function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function lipase activity function catalytic activity process metabolism process primary metabolism process lipid metabolism process physiological process BE0002409 Platelet-activating factor acetylhydrolase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Platelet-activating factor acetylhydrolase Involved in catalytic activity Modulates the action of platelet-activating factor (PAF) by hydrolyzing the sn-2 ester bond to yield the biologically inactive lyso-PAF. Has a specificity for substrates with a short residue at the sn-2 position. It is inactive against long-chain phospholipids PLA2G7 6p21.2-p12 Secreted protein None 7.61 50078.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9040 GenAtlas PLA2G7 GenBank Gene Database U20157 UniProtKB Q13093 UniProt Accession PAFA_HUMAN 1-alkyl-2-acetylglycerophosphocholine esterase 2-acetyl-1-alkylglycerophosphocholine esterase EC 3.1.1.47 LDL-associated phospholipase A2 LDL-PLA(2) PAF 2-acylhydrolase PAF acetylhydrolase Platelet-activating factor acetylhydrolase precursor >Platelet-activating factor acetylhydrolase MVPPKLHVLFCLCGCLAVVYPFDWQYINPVAHMKSSAWVNKIQVLMAAASFGQTKIPRGN GPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEYFWGLSKFLGTHWLMGNI LRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHR DRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDID HGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMF PLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFA TGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFDQWDCLIEGDDENLIPGT NINTTNQHIMLQNSSGIEKYN >1326 bp ATGGTGCCACCCAAATTGCATGTGCTTTTCTGCCTCTGCGGCTGCCTGGCTGTGGTTTAT CCTTTTGACTGGCAATACATAAATCCTGTTGCCCATATGAAATCATCAGCATGGGTCAAC AAAATACAAGTACTGATGGCTGCTGCAAGCTTTGGCCAAACTAAAATCCCCCGGGGAAAT GGGCCTTATTCCGTTGGTTGTACAGACTTAATGTTTGATCACACTAATAAGGGCACCTTC TTGCGTTTATATTATCCATCCCAAGATAATGATCGCCTTGACACCCTTTGGATCCCAAAT AAAGAATATTTTTGGGGTCTTAGCAAATTTCTTGGAACACACTGGCTTATGGGCAACATT TTGAGGTTACTCTTTGGTTCAATGACAACTCCTGCAAACTGGAATTCCCCTCTGAGGCCT GGTGAAAAATATCCACTTGTTGTTTTTTCTCATGGTCTTGGGGCATTCAGGACACTTTAT TCTGCTATTGGCATTGACCTGGCATCTCATGGGTTTATAGTTGCTGCTGTAGAACACAGA GATAGATCTGCATCTGCAACTTACTATTTCAAGGACCAATCTGCTGCAGAAATAGGGGAC AAGTCTTGGCTCTACCTTAGAACCCTGAAACAAGAGGAGGAGACACATATACGAAATGAG CAGGTACGGCAAAGAGCAAAAGAATGTTCCCAAGCTCTCAGTCTGATTCTTGACATTGAT CATGGAAAGCCAGTGAAGAATGCATTAGATTTAAAGTTTGATATGGAACAACTGAAGGAC TCTATTGATAGGGAAAAAATAGCAGTAATTGGACATTCTTTTGGTGGAGCAACGGTTATT CAGACTCTTAGTGAAGATCAGAGATTCAGATGTGGTATTGCCCTGGATGCATGGATGTTT CCACTGGGTGATGAAGTATATTCCAGAATTCCTCAGCCCCTCTTTTTTATCAACTCTGAA TATTTCCAATATCCTGCTAATATCATAAAAATGAAAAAATGCTACTCACCTGATAAAGAA AGAAAGATGATTACAATCAGGGGTTCAGTCCACCAGAATTTTGCTGACTTCACTTTTGCA ACTGGCAAAATAATTGGACACATGCTCAAATTAAAGGGAGACATAGATTCAAATGTAGCT ATTGATCTTAGCAACAAAGCTTCATTAGCATTCTTACAAAAGCATTTAGGACTTCATAAA GATTTTGATCAGTGGGACTGCTTGATTGAAGGAGATGATGAGAATCTTATTCCAGGGACC AACATTAACACAACCAATCAACACATCATGTTACAGAACTCTTCAGGAATAGAGAAATAC AATTAG PF03403 PAF-AH_p_II component 2-acetyl-1-alkylglycerophosphocholine esterase complex component protein complex component unlocalized protein complex function catalytic activity function hydrolase activity function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function 1-alkyl-2-acetylglycerophosphocholine esterase activity process metabolism process primary metabolism process lipid metabolism process lipid catabolism process physiological process "
drug:(1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE	" experimental This compound belongs to the polyamines. These are compounds containing more than one amine group. Polyamines Organic Compounds Organonitrogen Compounds Amines Polyamines logP 1.42 ALOGPS logS -1.9 ALOGPS Water Solubility 1.87e+00 g/l ALOGPS logP 1.67 ChemAxon IUPAC Name (2R)-3,3-dimethylbutan-2-yl methylphosphinate ChemAxon Traditional IUPAC Name (2R)-3,3-dimethylbutan-2-yl methylphosphinate ChemAxon Molecular Weight 164.1824 ChemAxon Monoisotopic Weight 164.0966163 ChemAxon SMILES [H][C@](C)(O[P@@]([H])(C)=O)C(C)(C)C ChemAxon Molecular Formula C7H17O2P ChemAxon InChI InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1 ChemAxon InChIKey InChIKey=QZUGWOMGKDLYKO-ZCFIWIBFSA-N ChemAxon Polar Surface Area (PSA) 26.3 ChemAxon Refractivity 43 ChemAxon Polarizability 17.55 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -6.6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937096 PubChem Substance 99444293 PDB GD8 BE0000426 Acetylcholinesterase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acetylcholinesterase Lipid transport and metabolism Rapidly hydrolyzes choline released into the synapse ACHE 7q22 Cytoplasmic None 6.24 67797.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:108 GenAtlas ACHE GeneCards ACHE GenBank Gene Database M55040 GenBank Protein Database 177975 UniProtKB P22303 UniProt Accession ACES_HUMAN Acetylcholinesterase precursor AChE EC 3.1.1.7 >Acetylcholinesterase precursor MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPV SAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPN RELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSM NYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASV GMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTEL VACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG VVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPE DPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGY EIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQ YVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKN QFDHYSKQDRCSDL >1845 bp ATGAGGCCCCCGCAGTGTCTGCTGCACACGCCTTCCCTGGCTTCCCCACTCCTTCTCCTC CTCCTCTGGCTCCTGGGTGGAGGAGTGGGGGCTGAGGGCCGGGAGGATGCAGAGCTGCTG GTGACGGTGCGTGGGGGCCGGCTGCGGGGCATTCGCCTGAAGACCCCCGGGGGCCCTGTC TCTGCTTTCCTGGGCATCCCCTTTGCGGAGCCACCCATGGGACCCCGTCGCTTTCTGCCA CCGGAGCCCAAGCAGCCTTGGTCAGGGGTGGTAGACGCTACAACCTTCCAGAGTGTCTGC TACCAATATGTGGACACCCTATACCCAGGTTTTGAGGGCACCGAGATGTGGAACCCCAAC CGTGAGCTGAGCGAGGACTGCCTGTACCTCAACGTGTGGACACCATACCCCCGGCCTACA TCCCCCACCCCTGTCCTCGTCTGGATCTATGGGGGTGGCTTCTACAGTGGGGCCTCCTCC TTGGACGTGTACGATGGCCGCTTCTTGGTACAGGCCGAGAGGACTGTGCTGGTGTCCATG AACTACCGGGTGGGAGCCTTTGGCTTCCTGGCCCTGCCGGGGAGCCGAGAGGCCCCGGGC AATGTGGGTCTCCTGGATCAGAGGCTGGCCCTGCAGTGGGTGCAGGAGAACGTGGCAGCC TTCGGGGGTGACCCGACATCAGTGACGCTGTTTGGGGAGAGCGCGGGAGCCGCCTCGGTG GGCATGCACCTGCTGTCCCCGCCCAGCCGGGGCCTGTTCCACAGGGCCGTGCTGCAGAGC GGTGCCCCCAATGGACCCTGGGCCACGGTGGGCATGGGAGAGGCCCGTCGCAGGGCCACG CAGCTGGCCCACCTTGTGGGCTGTCCTCCAGGCGGCACTGGTGGGAATGACACAGAGCTG GTAGCCTGCCTTCGGACACGACCAGCGCAGGTCCTGGTGAACCACGAATGGCACGTGCTG CCTCAAGAAAGCGTCTTCCGGTTCTCCTTCGTGCCTGTGGTAGATGGAGACTTCCTCAGT GACACCCCAGAGGCCCTCATCAACGCGGGAGACTTCCACGGCCTGCAGGTGCTGGTGGGT GTGGTGAAGGATGAGGGCTCGTATTTTCTGGTTTACGGGGCCCCAGGCTTCAGCAAAGAC AACGAGTCTCTCATCAGCCGGGCCGAGTTCCTGGCCGGGGTGCGGGTCGGGGTTCCCCAG GTAAGTGACCTGGCAGCCGAGGCTGTGGTCCTGCATTACACAGACTGGCTGCATCCCGAG GACCCGGCACGCCTGAGGGAGGCCCTGAGCGATGTGGTGGGCGACCACAATGTCGTGTGC CCCGTGGCCCAGCTGGCTGGGCGACTGGCTGCCCAGGGTGCCCGGGTCTACGCCTACGTC TTTGAACACCGTGCTTCCACGCTCTCCTGGCCCCTGTGGATGGGGGTGCCCCACGGCTAC GAGATCGAGTTCATCTTTGGGATCCCCCTGGACCCCTCTCGAAACTACACGGCAGAGGAG AAAATCTTCGCCCAGCGACTGATGCGATACTGGGCCAACTTTGCCCGCACAGGGGATCCC AATGAGCCCCGAGACCCCAAGGCCCCACAATGGCCCCCGTACACGGCGGGGGCTCAGCAG TACGTTAGTCTGGACCTGCGGCCGCTGGAGGTGCGGCGGGGGCTGCGCGCCCAGGCCTGC GCCTTCTGGAACCGCTTCCTCCCCAAATTGCTCAGCGCCACCGACACGCTCGACGAGGCG GAGCGCCAGTGGAAGGCCGAGTTCCACCGCTGGAGCTCCTACATGGTGCACTGGAAGAAC CAGTTCGACCACTACAGCAAGCAGGATCGCTGCTCAGACCTGTGA PF00135 COesterase function hydrolase activity function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity "
drug:(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID	" experimental This compound belongs to the benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Benzoic Acids Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzoic Acid and Derivatives Benzoyl Derivatives Boronic Acids Thiophenes Secondary Carboxylic Acid Amides Enolates Polyamines Carboxylic Acids Organoboron Compounds benzoyl boronic acid thiophene secondary carboxylic acid amide carboxamide group boronic acid derivative enolate polyamine carboxylic acid derivative carboxylic acid organic metalloid moeity organonitrogen compound amine organoboron compound logP 1.22 ALOGPS logS -4 ALOGPS Water Solubility 2.97e-02 g/l ALOGPS logP 2.3 ChemAxon IUPAC Name 3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid ChemAxon Traditional IUPAC Name 3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid ChemAxon Molecular Weight 319.141 ChemAxon Monoisotopic Weight 319.068573719 ChemAxon SMILES [H][C@@](NC(=O)CC1=CC=CS1)(B(O)O)C1=CC(=CC=C1)C(O)=O ChemAxon Molecular Formula C14H14BNO5S ChemAxon InChI InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1 ChemAxon InChIKey InChIKey=HQLQTGGLHBYZSA-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 106.86 ChemAxon Refractivity 76.53 ChemAxon Polarizability 31.81 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 4.03 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289377 PubChem Substance 99445022 ChemSpider 4451363 PDB SM2 BE0001358 Beta-lactamase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 9.07 41556.0 Escherichia coli (strain K12) GenBank Gene Database J01611 GenBank Protein Database 145267 UniProtKB P00811 UniProt Accession AMPC_ECOLI Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWG YADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVK PSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVK STIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSII NGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNY PNPARVDAAWQILNALQ >1134 bp ATGTTCAAAACGACGCTCTGCGCCTTATTAATTACCGCCTCTTGCTCCACATTTGCTGCC CCTCAACAAATCAACGATATTGTGCATCGCACAATTACCCCGCTTATAGAGCAACAAAAG ATCCCGGGTATGGCGGTGGCGGTAATTTATCAGGGTAAACCTTATTACTTTACCTGGGGC TATGCGGACATCGCCAAAAAGCAGCCCGTCACACAGCAAACGTTGTTTGAGTTAGGTTCG GTCAGCAAAACATTTACTGGCGTGCTTGGTGGCGACGCTATTGCTCGAGGGGAAATCAAG TTAAGCGATCCCACAACAAAATACTGGCCTGAACTTACCGCTAAACAGTGGAATGGGATC ACACTATTACATCTCGCAACCTACACTGCTGGCGGCCTGCCATTGCAGGTGCCGGATGAG GTGAAATCCTCAAGCGACTTGCTGCGCTTCTATCAAAACTGGCAGCCTGCATGGGCTCCA GGAACACAACGTCTGTATGCCAACTCCAGTATCGGTTTGTTCGGCGCACTGGCTGTGAAG CCGTCTGGTTTGAGTTTTGAGCAGGCGATGCAAACTCGTGTCTTCCAGCCACTCAAACTC AACCATACGTGGATTAATGTACCGCCCGCAGAAGAAAAGAATTACGCCTGGGGATATCGC GAAGGTAAGGCAGTGCATGTTTCGCCTGGGGCGTTAGATGCTGAAGCTTATGGTGTGAAG TCGACCATTGAAGATATGGCCCGCTGGGTGCAAAGCAATTTAAAACCCCTTGATATCAAT GAGAAAACGCTTCAACAAGGGATACAACTGGCACAATCTCGCTACTGGCAAACCGGCGAT ATGTATCAGGGCCTGGGCTGGGAAATGCTGGACTGGCCGGTAAATCCTGACAGCATCATT AACGGCAGTGACAATAAAATTGCACTGGCAGCACGCCCCGTAAAAGCGATTACGCCCCCA ACTCCTGCAGTACGCGCATCATGGGTACATAAAACAGGGGCGACCGGCGGATTTGGTAGC TATGTCGCGTTTATTCCAGAAAAAGAGCTGGGTATCGTGATGCTGGCAAACAAAAACTAT CCCAATCCAGCGAGAGTCGACGCCGCCTGGCAGATTCTTAACGCTCTACAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic BE0003894 Beta-lactamase TEM Escherichia coli # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase TEM Defense mechanisms TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins. TEM-3 and TEM-4 are capable of hydrolyzing cefotaxime and ceftazidime. TEM-5 is capable of hydrolyzing ceftazidime. TEM-6 is capable of hydrolyzing ceftazidime and aztreonam. TEM-8/CAZ-2, TEM-16/CAZ-7 and TEM-24/CAZ-6 are markedly active against ceftazidime. IRT-4 shows resistance to beta- lactamase inhibitors bla Cytoplasmic None 5.92 31514.9 Escherichia coli GeneCards bla GenBank Gene Database J01749 GenBank Protein Database 208959 UniProtKB P62593 UniProt Accession BLAT_ECOLX IRT-4 Penicillinase TEM-1 TEM-16/CAZ-7 TEM-2 TEM-24/CAZ-6 TEM-3 TEM-4 TEM-5 TEM-6 TEM-8/CAZ-2 >Beta-lactamase TEM MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRP EERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVREL CSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTM PAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGS RGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW >1191 bp ATGAAATCTAACAATGCGCTCATCGTCATCCTCGGCACCGTCACCCTGGATGCTGTAGGC ATAGGCTTGGTTATGCCGGTACTGCCGGGCCTCTTGCGGGATATCGTCCATTCCGACAGC ATCGCCAGTCACTATGGCGTGCTGCTAGCGCTATATGCGTTGATGCAATTTCTATGCGCA CCCGTTCTCGGAGCACTGTCCGACCGCTTTGGCCGCCGCCCAGTCCTGCTCGCTTCGCTA CTTGGAGCCACTATCGACTACGCGATCATGGCGACCACACCCGTCCTGTGGATCCTCTAC GCCGGACGCATCGTGGCCGGCATCACCGGCGCCACAGGTGCGGTTGCTGGCGCCTATATC GCCGACATCACCGATGGGGAAGATCGGGCTCGCCACTTCGGGCTCATGAGCGCTTGTTTC GGCGTGGGTATGGTGGCAGGCCCCGTGGCCGGGGGACTGTTGGGCGCCATCTCCTTGCAT GCACCATTCCTTGCGGCGGCGGTGCTCAACGGCCTCAACCTACTACTGGGCTGCTTCCTA ATGCAGGAGTCGCATAAGGGAGAGCGTCGACCGATGCCCTTGAGAGCCTTCAACCCAGTC AGCTCCTTCCGGTGGGCGCGGGGCATGACTATCGTCGCCGCACTTATGACTGTCTTCTTT ATCATGCAACTCGTAGGACAGGTGCCGGCAGCGCTCTGGGTCATTTTCGGCGAGGACCGC TTTCGCTGGAGCGCGACGATGATCGGCCTGTCGCTTGCGGTATTCGGAATCTTGCACGCC CTCGCTCAAGCCTTCGTCACTGGTCCCGCCACCAAACGTTTCGGCGAGAAGCAGGCCATT ATCGCCGGCATGGCGGCCGACGCGCTGGGCTACGTCTTGCTGGCGTTCGCGACGCGAGGC TGGATGGCCTTCCCCATTATGATTCTTCTCGCTTCCGGCGGCATCGGGATGCCCGCGTTG CAGGCCATGCTGTCCAGGCAGGTAGATGACGACCATCAGGGACAGCTTCAAGGATCGCTC GCGGCTCTTACCAGCCTAACTTCGATCACTGGACCGCTGATCGTCACGGCGATTTATGCC GCCTCGGCGAGCACATGGAACGGGTTGGCATGGATTGTAGGCGCCGCCCTATACCTTGTC TGCCTCCCCGCGTTGCGTCGCGGTGCATGGAGCCGGGCCACCTCGACCTGA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus BE0002718 Beta-lactamase Escherichia coli # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Involved in beta-lactamase activity blaCTX-M-9a Cytoplasmic None 9.38 30952.0 Escherichia coli GenBank Gene Database AF252621 UniProtKB Q9L5C8 UniProt Accession Q9L5C8_ECOLX Beta-lactamase Betalactamase CTX-M-9 CTX-M-9 beta-lactamase >Beta-lactamase CTX-M-9a MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQ VLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTM TLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDP RDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGS GDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL >876 bp ATGGTGACAAAGAGAGTGCAACGGATGATGTTCGCGGCGGCGGCGTGCATTCCGCTGCTG CTGGGCAGCGCGCCGCTTTATGCGCAGACGAGTGCGGTGCAGCAAAAGCTGGCGGCGCTG GAGAAAAGCAGCGGAGGGCGGCTGGGCGTCGCGCTCATCGATACCGCAGATAATACGCAG GTGCTTTATCGCGGTGATGAACGCTTTCCAATGTGCAGTACCAGTAAAGTTATGGCGGCC GCGGCGGTGCTTAAGCAGAGTGAAACGCAAAAGCAGCTGCTTAATCAGCCTGTCGAGATC AAGCCTGCCGATCTGGTTAACTACAATCCGATTGCCGAAAAACACGTCAACGGCACAATG ACGCTGGCAGAGCTGAGCGCGGCCGCGTTGCAGTACAGCGACAATACCGCCATGAACAAA TTGATTGCCCAGCTCGGTGGCCCGGGAGGCGTGACGGCTTTTGCCCGCGCGATCGGCGAT GAGACGTTTCGTCTGGATCGCACTGAACCTACGCTGAATACCGCCATTCCCGGCGACCCG AGAGACACCACCACGCCGCGGGCGATGGCACAGACGTTGCGTCAGCTTACGCTGGGTCAT GCGCTGGGCGAAACCCAGCGGGCGCAGTTGGTGACGTGGCTCAAAGGCAATACGACCGGC GCAGCCAGCATTCGGGCCGGCTTACCGACGTCGTGGACTGCAGGTGATAAGACCGGCAGC GGCGACTACGGCACCACCAATGATATTGCGGTGATCTGGCCGCAGGGTCGTGCGCCGCTG GTTCTGGTGACCTATTTTACCCAGCCGCAACAGAACGCAGAGAGCCGCCGCGATGTGCTG GCTTCAGCGGCGAGAATCATCGCCGAAGGGCTGTAA PF00144 Beta-lactamase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process "
drug:(1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Boronic Acids Thiophenes Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates Organoboron Compounds thiophene boronic acid derivative secondary carboxylic acid amide carboxamide group enolate carboxylic acid derivative carboxylic acid polyamine organic metalloid moeity amine organonitrogen compound organoboron compound logP 1.78 ALOGPS logS -3.9 ALOGPS Water Solubility 3.73e-02 g/l ALOGPS logP 2.78 ChemAxon IUPAC Name [(R)-phenyl[2-(thiophen-2-yl)acetamido]methyl]boronic acid ChemAxon Traditional IUPAC Name (R)-phenyl[2-(thiophen-2-yl)acetamido]methylboronic acid ChemAxon Molecular Weight 275.131 ChemAxon Monoisotopic Weight 275.078744475 ChemAxon SMILES [H][C@@](NC(=O)CC1=CC=CS1)(B(O)O)C1=CC=CC=C1 ChemAxon Molecular Formula C13H14BNO3S ChemAxon InChI InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1 ChemAxon InChIKey InChIKey=LGJCDEZMANATFA-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 69.56 ChemAxon Refractivity 69.27 ChemAxon Polarizability 28.59 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.72 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289378 PubChem Substance 99445023 ChemSpider 4451364 PDB SM3 BE0001358 Beta-lactamase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 9.07 41556.0 Escherichia coli (strain K12) GenBank Gene Database J01611 GenBank Protein Database 145267 UniProtKB P00811 UniProt Accession AMPC_ECOLI Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWG YADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVK PSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVK STIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSII NGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNY PNPARVDAAWQILNALQ >1134 bp ATGTTCAAAACGACGCTCTGCGCCTTATTAATTACCGCCTCTTGCTCCACATTTGCTGCC CCTCAACAAATCAACGATATTGTGCATCGCACAATTACCCCGCTTATAGAGCAACAAAAG ATCCCGGGTATGGCGGTGGCGGTAATTTATCAGGGTAAACCTTATTACTTTACCTGGGGC TATGCGGACATCGCCAAAAAGCAGCCCGTCACACAGCAAACGTTGTTTGAGTTAGGTTCG GTCAGCAAAACATTTACTGGCGTGCTTGGTGGCGACGCTATTGCTCGAGGGGAAATCAAG TTAAGCGATCCCACAACAAAATACTGGCCTGAACTTACCGCTAAACAGTGGAATGGGATC ACACTATTACATCTCGCAACCTACACTGCTGGCGGCCTGCCATTGCAGGTGCCGGATGAG GTGAAATCCTCAAGCGACTTGCTGCGCTTCTATCAAAACTGGCAGCCTGCATGGGCTCCA GGAACACAACGTCTGTATGCCAACTCCAGTATCGGTTTGTTCGGCGCACTGGCTGTGAAG CCGTCTGGTTTGAGTTTTGAGCAGGCGATGCAAACTCGTGTCTTCCAGCCACTCAAACTC AACCATACGTGGATTAATGTACCGCCCGCAGAAGAAAAGAATTACGCCTGGGGATATCGC GAAGGTAAGGCAGTGCATGTTTCGCCTGGGGCGTTAGATGCTGAAGCTTATGGTGTGAAG TCGACCATTGAAGATATGGCCCGCTGGGTGCAAAGCAATTTAAAACCCCTTGATATCAAT GAGAAAACGCTTCAACAAGGGATACAACTGGCACAATCTCGCTACTGGCAAACCGGCGAT ATGTATCAGGGCCTGGGCTGGGAAATGCTGGACTGGCCGGTAAATCCTGACAGCATCATT AACGGCAGTGACAATAAAATTGCACTGGCAGCACGCCCCGTAAAAGCGATTACGCCCCCA ACTCCTGCAGTACGCGCATCATGGGTACATAAAACAGGGGCGACCGGCGGATTTGGTAGC TATGTCGCGTTTATTCCAGAAAAAGAGCTGGGTATCGTGATGCTGGCAAACAAAAACTAT CCCAATCCAGCGAGAGTCGACGCCGCCTGGCAGATTCTTAACGCTCTACAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic "
drug:(1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Phosphonic Acid Esters Secondary Carboxylic Acid Amides Polyamines Enolates Carboxylic Acids phosphonic acid ester phosphonic acid derivative secondary carboxylic acid amide carboxamide group carboxylic acid derivative polyamine carboxylic acid enolate amine organonitrogen compound logP 2.51 ALOGPS logS -3.8 ALOGPS Water Solubility 5.69e-02 g/l ALOGPS logP 2.56 ChemAxon IUPAC Name (R)-((1R)-1-phenylethyl [(4-acetamidophenyl)methyl]phosphonate) ChemAxon Traditional IUPAC Name (R)-((1R)-1-phenylethyl (4-acetamidophenyl)methylphosphonate) ChemAxon Molecular Weight 332.3108 ChemAxon Monoisotopic Weight 332.105169613 ChemAxon SMILES [H][C@](C)(O[P@]([O-])(=O)CC1=CC=C(NC(C)=O)C=C1)C1=CC=CC=C1 ChemAxon Molecular Formula C17H19NO4P ChemAxon InChI InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m1/s1 ChemAxon InChIKey InChIKey=YPTMOJMDCPUCJT-CYBMUJFWSA-M ChemAxon Polar Surface Area (PSA) 78.46 ChemAxon Refractivity 89.17 ChemAxon Polarizability 33.51 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 1.89 ChemAxon pKa (strongest basic) -4.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937159 PubChem Substance 99445016 PDB SH4 BE0004339 Hepatitis B virus receptor binding protein Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Hepatitis B virus receptor binding protein Involved in receptor activity None 8.14 38162.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:5525 GenBank Gene Database AY570731 GenBank Protein Database 46326410 UniProtKB Q6PYX1 UniProt Accession Q6PYX1_HUMAN >Hepatitis B virus receptor binding protein YYYGMDVWGQGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWN SGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKS CDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYV DGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKA KGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLD SDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK PF07654 C1-set "
drug:(1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID	" experimental This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Benzenesulfonamides Anisoles Alkyl Aryl Ethers Organic Phosphonic Acids Sulfonyls Sulfonamides Polyamines benzenesulfonamide anisole phenol ether alkyl aryl ether sulfonic acid derivative sulfonamide sulfonyl phosphonic acid derivative phosphonic acid polyamine ether amine organonitrogen compound logP 1.43 ALOGPS logS -2.9 ALOGPS Water Solubility 4.61e-01 g/l ALOGPS logP 2.43 ChemAxon IUPAC Name [(1R)-1-{[4-(4-methoxyphenyl)benzene]sulfonamido}-2-methylpropyl]phosphonic acid ChemAxon Traditional IUPAC Name (1R)-1-[4-(4-methoxyphenyl)benzenesulfonamido]-2-methylpropylphosphonic acid ChemAxon Molecular Weight 399.398 ChemAxon Monoisotopic Weight 399.090544643 ChemAxon SMILES [H][C@](NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)(C(C)C)P(O)(O)=O ChemAxon Molecular Formula C17H22NO6PS ChemAxon InChI InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m1/s1 ChemAxon InChIKey InChIKey=BZVYQWLRCHLAGK-QGZVFWFLSA-N ChemAxon Polar Surface Area (PSA) 112.93 ChemAxon Refractivity 98.92 ChemAxon Polarizability 39.12 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.48 ChemAxon pKa (strongest basic) -4.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6852147 PubChem Substance 99444243 ChemSpider 5254604 PDB FIN BE0001182 Neutrophil collagenase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Neutrophil collagenase Involved in protease activity and collagen degradation Can degrade fibrillar type I, II, and III collagens MMP8 11q22.3 Cytoplasmic granule. Note=Stored in intracellular granules None 6.86 53413.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7175 GenAtlas MMP8 GeneCards MMP8 GenBank Gene Database J05556 GenBank Protein Database 180618 UniProtKB P22894 UniProt Accession MMP8_HUMAN EC 3.4.24.34 Matrix metalloproteinase-8 MMP-8 Neutrophil collagenase precursor PMNL collagenase PMNL-CL >Neutrophil collagenase precursor MFSLKTLPFLLLLHVQISKAFPVSSKEKNTKTVQDYLEKFYQLPSNQYQSTRKNGTNVIV EKLKEMQRFFGLNVTGKPNEETLDMMKKPRCGVPDSGGFMLTPGNPKWERTNLTYRIRNY TPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGIL AHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYA FRETSNYSLPQDDIDGIQAIYGLSSNPIQPTGPSTPKPCDPSLTFDAITTLRGEILFFKD RYFWRRHPQLQRVEMNFISLFWPSLPTGIQAAYEDFDRDLIFLFKGNQYWALSGYDILQG YPKDISNYGFPSSVQAIDAAVFYRSKTYFFVNDQFWRYDNQRQFMEPGYPKSISGAFPGI ESKVDAVFQQEHFFHVFSGPRYYAFDLIAQRVTRVARGNKWLNCRYG >1404 bp ATGTTCTCCCTGAAGACGCTTCCATTTCTGCTCTTACTCCATGTGCAGATTTCCAAGGCC TTTCCTGTATCTTCTAAAGAGAAAAATACAAAAACTGTTCAGGACTACCTGGAAAAGTTC TACCAATTACCAAGCAACCAGTATCAGTCTACAAGGAAGAATGGCACTAATGTGATCGTT GAAAAGCTTAAAGAAATGCAGCGATTTTTTGGGTTGAATGTGACGGGGAAGCCAAATGAG GAAACTCTGGACATGATGAAAAAGCCTCGCTGTGGAGTGCCTGACAGTGGTGGTTTTATG TTAACCCCAGGAAACCCCAAGTGGGAACGCACTAACTTGACCTACAGGATTCGAAACTAT ACCCCACAGCTGTCAGAGGCTGAGGTAGAAAGAGCTATCAAGGATGCCTTTGAACTCTGG AGTGTTGCATCACCTCTCATCTTCACCAGGATCTCACAGGGAGAGGCAGATATCAACATT GCTTTTTACCAAAGAGATCACGGTGACAATTCTCCATTTGATGGACCCAATGGAATCCTT GCTCATGCCTTTCAGCCAGGCCAAGGTATTGGAGGAGATGCTCATTTTGATGCCGAAGAA ACATGGACCAACACCTCCGCAAATTACAACTTGTTTCTTGTTGCTGCTCATGAATTTGGC CATTCTTTGGGGCTCGCTCACTCCTCTGACCCTGGTGCCTTGATGTATCCCAACTATGCT TTCAGGGAAACCAGCAACTACTCACTCCCTCAAGATGACATCGATGGCATTCAGGCCATC TATGGACTTTCAAGCAACCCTATCCAACCTACTGGACCAAGCACACCCAAACCCTGTGAC CCCAGTTTGACATTTGATGCTATCACCACACTCCGTGGAGAAATACTTTTCTTTAAAGAC AGGTACTTCTGGAGAAGGCATCCTCAGCTACAAAGAGTCGAAATGAATTTTATTTCTCTA TTCTGGCCATCCCTTCCAACTGGTATACAGGCTGCTTATGAAGATTTTGACAGAGACCTC ATTTTCCTATTTAAAGGCAACCAATACTGGGCTCTGAGTGGCTATGATATTCTGCAAGGT TATCCCAAGGATATATCAAACTATGGCTTCCCCAGCAGCGTCCAAGCAATTGACGCAGCT GTTTTCTACAGAAGTAAAACATACTTCTTTGTAAATGACCAATTCTGGAGATATGATAAC CAAAGACAATTCATGGAGCCAGGTTATCCCAAAAGCATATCAGGTGCCTTTCCAGGAATA GAGAGTAAAGTTGATGCAGTTTTCCAGCAAGAACATTTCTTCCATGTCTTCAGTGGACCA AGATATTACGCATTTGATCTTATTGCTCAGAGAGTTACCAGAGTTGCAAGAGGCAATAAA TGGCTTAACTGTAGATATGGCTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix component extracellular matrix (sensu Metazoa) function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding function catalytic activity function hydrolase activity process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism "
drug:(1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Carbamic Acids and Derivatives Ethers Polyamines Enolates Aldehydes carbamic acid derivative enolate polyamine ether organonitrogen compound amine aldehyde logP 3.7 ALOGPS logS -4.5 ALOGPS Water Solubility 9.58e-03 g/l ALOGPS logP 4.43 ChemAxon IUPAC Name (2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate ChemAxon Traditional IUPAC Name (2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate ChemAxon Molecular Weight 305.4119 ChemAxon Monoisotopic Weight 305.199093735 ChemAxon SMILES [H][C@@](CCCC)(NC(=O)O[C@]([H])(CC1=CC=CC=C1)C(C)C)C=O ChemAxon Molecular Formula C18H27NO3 ChemAxon InChI InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1 ChemAxon InChIKey InChIKey=ZLZXUNHJWVLGTE-DLBZAZTESA-N ChemAxon Polar Surface Area (PSA) 55.4 ChemAxon Refractivity 87.15 ChemAxon Polarizability 34.78 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.01 ChemAxon pKa (strongest basic) -7.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10062713 PubChem Substance 99444063 ChemSpider 8238256 PDB CT1 BE0003417 Cathepsin K Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cathepsin K Involved in cysteine-type endopeptidase activity Closely involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an important role in extracellular matrix degradation CTSK 1q21 Lysosome None 8.65 36966.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2536 GenAtlas CTSK GenBank Gene Database U13665 UniProtKB P43235 UniProt Accession CATK_HUMAN Cathepsin K precursor Cathepsin O Cathepsin O2 Cathepsin X EC 3.4.22.38 >Cathepsin K MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIH NLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVD YRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGG YMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVA RVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGE NWGNKGYILMARNKNNACGIANLASFPKM >990 bp ATGTGGGGGCTCAAGGTTCTGCTGCTACCTGTGGTGAGCTTTGCTCTGTACCCTGAGGAG ATACTGGACACCCACTGGGAGCTATGGAAGAAGACCCACAGGAAGCAATATAACAACAAG GTGGATGAAATCTCTCGGCGTTTAATTTGGGAAAAAAACCTGAAGTATATTTCCATCCAT AACCTTGAGGCTTCTCTTGGTGTCCATACATATGAACTGGCTATGAACCACCTGGGGGAC ATGACCAGTGAAGAGGTGGTTCAGAAGATGACTGGACTCAAAGTACCCCTGTCTCATTCC CGCAGTAATGACACCCTTTATATCCCAGAATGGGAAGGTAGAGCCCCAGACTCTGTCGAC TATCGAAAGAAAGGATATGTTACTCCTGTCAAAAATCAGGGTCAGTGTGGTTCCTGTTGG GCTTTTAGCTCTGTGGGTGCCCTGGAGGGCCAACTCAAGAAGAAAACTGGCAAACTCTTA AATCTGAGTCCCCAGAACCTAGTGGATTGTGTGTCTGAGAATGATGGCTGTGGAGGGGGC TACATGACCAATGCCTTCCAATATGTGCAGAAGAACCGGGGTATTGACTCTGAAGATGCC TACCCATATGTGGGACAGGAAGAGAGTTGTATGTACAACCCAACAGGCAAGGCAGCTAAA TGCAGAGGGTACAGAGAGATCCCCGAGGGGAATGAGAAAGCCCTGAAGAGGGCAGTGGCC CGAGTGGGACCTGTCTCTGTGGCCATTGATGCAAGCCTGACCTCCTTCCAGTTTTACAGC AAAGGTGTGTATTATGATGAAAGCTGCAATAGCGATAATCTGAACCATGCGGTTTTGGCA GTGGGATATGGAATCCAGAAGGGAAACAAGCACTGGATAATTAAAAACAGCTGGGGAGAA AACTGGGGAAACAAAGGATATATCCTCATGGCTCGAAATAAGAACAACGCCTGTGGCATT GCCAACCTGGCCAGCTTCCCCAAGATGTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity function hydrolase activity function peptidase activity process proteolysis process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism "
drug:(1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID	" experimental This compound belongs to the benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Benzoic Acids Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzoic Acid and Derivatives Benzoyl Derivatives Boronic Acids Secondary Carboxylic Acid Amides Enolates Polyamines Carboxylic Acids Organoboron Compounds benzoyl boronic acid boronic acid derivative secondary carboxylic acid amide carboxamide group polyamine carboxylic acid derivative enolate carboxylic acid amine organic metalloid moeity organonitrogen compound organoboron compound logP 1.37 ALOGPS logS -4.2 ALOGPS Water Solubility 2.11e-02 g/l ALOGPS logP 2.73 ChemAxon IUPAC Name 3-[(2R)-2-(dihydroxyboranyl)-2-(2-phenylacetamido)ethyl]benzoic acid ChemAxon Traditional IUPAC Name 3-[(2R)-2-(dihydroxyboranyl)-2-(2-phenylacetamido)ethyl]benzoic acid ChemAxon Molecular Weight 327.14 ChemAxon Monoisotopic Weight 327.127803157 ChemAxon SMILES [H][C@@](CC1=CC=CC(=C1)C(O)=O)(NC(=O)CC1=CC=CC=C1)B(O)O ChemAxon Molecular Formula C17H18BNO5 ChemAxon InChI InChI=1S/C17H18BNO5/c20-16(11-12-5-2-1-3-6-12)19-15(18(23)24)10-13-7-4-8-14(9-13)17(21)22/h1-9,15,23-24H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1 ChemAxon InChIKey InChIKey=ZAHVYMBTUDWUAX-HNNXBMFYSA-N ChemAxon Polar Surface Area (PSA) 106.86 ChemAxon Refractivity 84.4 ChemAxon Polarizability 33.99 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 4.04 ChemAxon pKa (strongest basic) -2.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5287796 PubChem Substance 99443937 ChemSpider 4450094 PDB BJP BE0003894 Beta-lactamase TEM Escherichia coli # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase TEM Defense mechanisms TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins. TEM-3 and TEM-4 are capable of hydrolyzing cefotaxime and ceftazidime. TEM-5 is capable of hydrolyzing ceftazidime. TEM-6 is capable of hydrolyzing ceftazidime and aztreonam. TEM-8/CAZ-2, TEM-16/CAZ-7 and TEM-24/CAZ-6 are markedly active against ceftazidime. IRT-4 shows resistance to beta- lactamase inhibitors bla Cytoplasmic None 5.92 31514.9 Escherichia coli GeneCards bla GenBank Gene Database J01749 GenBank Protein Database 208959 UniProtKB P62593 UniProt Accession BLAT_ECOLX IRT-4 Penicillinase TEM-1 TEM-16/CAZ-7 TEM-2 TEM-24/CAZ-6 TEM-3 TEM-4 TEM-5 TEM-6 TEM-8/CAZ-2 >Beta-lactamase TEM MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRP EERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVREL CSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTM PAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGS RGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW >1191 bp ATGAAATCTAACAATGCGCTCATCGTCATCCTCGGCACCGTCACCCTGGATGCTGTAGGC ATAGGCTTGGTTATGCCGGTACTGCCGGGCCTCTTGCGGGATATCGTCCATTCCGACAGC ATCGCCAGTCACTATGGCGTGCTGCTAGCGCTATATGCGTTGATGCAATTTCTATGCGCA CCCGTTCTCGGAGCACTGTCCGACCGCTTTGGCCGCCGCCCAGTCCTGCTCGCTTCGCTA CTTGGAGCCACTATCGACTACGCGATCATGGCGACCACACCCGTCCTGTGGATCCTCTAC GCCGGACGCATCGTGGCCGGCATCACCGGCGCCACAGGTGCGGTTGCTGGCGCCTATATC GCCGACATCACCGATGGGGAAGATCGGGCTCGCCACTTCGGGCTCATGAGCGCTTGTTTC GGCGTGGGTATGGTGGCAGGCCCCGTGGCCGGGGGACTGTTGGGCGCCATCTCCTTGCAT GCACCATTCCTTGCGGCGGCGGTGCTCAACGGCCTCAACCTACTACTGGGCTGCTTCCTA ATGCAGGAGTCGCATAAGGGAGAGCGTCGACCGATGCCCTTGAGAGCCTTCAACCCAGTC AGCTCCTTCCGGTGGGCGCGGGGCATGACTATCGTCGCCGCACTTATGACTGTCTTCTTT ATCATGCAACTCGTAGGACAGGTGCCGGCAGCGCTCTGGGTCATTTTCGGCGAGGACCGC TTTCGCTGGAGCGCGACGATGATCGGCCTGTCGCTTGCGGTATTCGGAATCTTGCACGCC CTCGCTCAAGCCTTCGTCACTGGTCCCGCCACCAAACGTTTCGGCGAGAAGCAGGCCATT ATCGCCGGCATGGCGGCCGACGCGCTGGGCTACGTCTTGCTGGCGTTCGCGACGCGAGGC TGGATGGCCTTCCCCATTATGATTCTTCTCGCTTCCGGCGGCATCGGGATGCCCGCGTTG CAGGCCATGCTGTCCAGGCAGGTAGATGACGACCATCAGGGACAGCTTCAAGGATCGCTC GCGGCTCTTACCAGCCTAACTTCGATCACTGGACCGCTGATCGTCACGGCGATTTATGCC GCCTCGGCGAGCACATGGAACGGGTTGGCATGGATTGTAGGCGCCGCCCTATACCTTGTC TGCCTCCCCGCGTTGCGTCGCGGTGCATGGAGCCGGGCCACCTCGACCTGA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism "
drug:(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE	" experimental This compound belongs to the morpholine carboxylic acids. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups. Morpholine Carboxylic Acids Organic Compounds Heterocyclic Compounds Oxazinanes Morpholines Phenol Ethers Alkyl Aryl Ethers Sulfones Tertiary Amines Secondary Carboxylic Acid Amides Sulfoxides Carbamic Acids and Derivatives Polyamines Nitriles Carboxylic Acids Enolates Alkyl Fluorides Organofluorides phenol ether alkyl aryl ether benzene sulfone sulfonyl carboxamide group secondary carboxylic acid amide sulfoxide carbamic acid derivative tertiary amine polyamine ether enolate carboxylic acid derivative carbonitrile nitrile carboxylic acid amine organohalogen organofluoride alkyl halide alkyl fluoride organonitrogen compound logP 0.95 ALOGPS logS -3.2 ALOGPS Water Solubility 3.20e-01 g/l ALOGPS logP -0.21 ChemAxon IUPAC Name (1R)-1-[(cyanomethyl)carbamoyl]-2-({[2-(difluoromethoxy)phenyl]methane}sulfonyl)ethyl morpholine-4-carboxylate ChemAxon Traditional IUPAC Name (1R)-1-(cyanomethylcarbamoyl)-2-{[2-(difluoromethoxy)phenyl]methanesulfonyl}ethyl morpholine-4-carboxylate ChemAxon Molecular Weight 461.437 ChemAxon Monoisotopic Weight 461.106827141 ChemAxon SMILES [H][C@@](CS(=O)(=O)CC1=C(OC(F)F)C=CC=C1)(OC(=O)N1CCOCC1)C(=O)NCC#N ChemAxon Molecular Formula C18H21F2N3O7S ChemAxon InChI InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1 ChemAxon InChIKey InChIKey=YKWHKILAGONYKL-HNNXBMFYSA-N ChemAxon Polar Surface Area (PSA) 135.03 ChemAxon Refractivity 101.64 ChemAxon Polarizability 40.88 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 6.95 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9547943 PubChem Substance 99444666 ChemSpider 7826878 PDB MO9 BE0001646 Cathepsin S Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cathepsin S Involved in cysteine-type endopeptidase activity Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules. The bond- specificity of this proteinase is in part similar to the specificities of cathepsin L and cathepsin N CTSS 1q21 Lysosome None 8.45 37496.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2545 GenAtlas CTSS GeneCards CTSS GenBank Gene Database S93414 GenBank Protein Database 248406 UniProtKB P25774 UniProt Accession CATS_HUMAN Cathepsin S precursor EC 3.4.22.27 >Cathepsin S precursor MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVM LHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVD WREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGC NGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKE AVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSW GHNFGEEGYIRMARNKGNHCGIASFPSYPEI >996 bp ATGAAACGGCTGGTTTGTGTGCTCTTGGTGTGCTCCTCTGCAGTGGCACAGTTGCATAAA GATCCTACCCTGGATCACCACTGGCATCTCTGGAAGAAAACCTATGGCAAACAATACAAG GAAAAGAATGAAGAAGCAGTACGACGTCTCATCTGGGAAAAGAATCTAAAGTTTGTGATG CTTCACAACCTGGAGCATTCAATGGGAATGCACTCATACGATCTGGGCATGAACCACCTG GGAGACATGACCAGTGAAGAAGTGATGTCTTTGACGAGTTCCCTGAGAGTTCCCAGCCAG TGGCAGAGAAATATCACATATAAGTCAAACCCTAATCGGATATTGCCTGATTCTGTGGAC TGGAGAGAGAAAGGGTGTGTTACTGAAGTGAAATATCAAGGTTCTTGTGGTGCTTGCTGG GCTTTCAGTGCTGTGGGGGCCCTGGAAGCACAGCTGAAGCTGAAAACAGGAAAGCTGGTG ACTCTCAGTGCCCAGAACCTGGTGGATTGCTCAACTGAAAAATATGGAAACAAAGGCTGC AATGGTGGCTTCATGACAACGGCTTTCCAGTACATCATTGATAACAAGGGCATCGACTCA GACGCTTCCTATCCCTACAAAGCCATGGATCAGAAATGTCAATATGACTCAAAATATCGT GCTGCCACATGTTCAAAGTACACTGAACTTCCTTATGGGAGAGAAGATGTCCTGAAAGAA GCTGTGGCCAATAAAGGCCCAGTGTCTGTTGGTGTAGATGCGCGTCATCCTTCTTTCTTC CTCTACAGAAGTGGTGTCTACTATGAACCATCCTGTACTCAGAATGTGAATCATGGTGTA CTTGTGGTTGGCTATGGTGATCTTAATGGGAAAGAATACTGGCTTGTGAAAAACAGCTGG GGCCACAACTTTGGTGAAGAAGGATATATTCGGATGGCAAGAAATAAAGGAAATCATTGT GGGATTGCTAGCTTTCCCTCTTACCCAGAAATCTAG PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Secondary Alcohols 1,2-Aminoalcohols Polyamines Monoalkylamines Alkyl Fluorides Organofluorides 1,2-aminoalcohol secondary alcohol polyamine primary aliphatic amine amine alcohol primary amine organofluoride organohalogen alkyl halide alkyl fluoride organonitrogen compound logP 1.06 ALOGPS logS -1.4 ALOGPS Water Solubility 7.80e+00 g/l ALOGPS logP 1.35 ChemAxon IUPAC Name (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethan-1-ol ChemAxon Traditional IUPAC Name (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol ChemAxon Molecular Weight 205.177 ChemAxon Monoisotopic Weight 205.071448562 ChemAxon SMILES [H][C@](O)(CN)C1=CC=CC(=C1)C(F)(F)F ChemAxon Molecular Formula C9H10F3NO ChemAxon InChI InChI=1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/t8-/m0/s1 ChemAxon InChIKey InChIKey=RRBRWAPWPGAJMA-QMMMGPOBSA-N ChemAxon Polar Surface Area (PSA) 46.25 ChemAxon Refractivity 46.47 ChemAxon Polarizability 17.63 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.05 ChemAxon pKa (strongest basic) 9.11 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 36688409 PubChem Substance 99444600 PDB LT5 BE0000865 Phenylethanolamine N-methyltransferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phenylethanolamine N-methyltransferase Involved in methyltransferase activity Converts noradrenaline to adrenaline PNMT 17q21-q22 None 5.96 30855.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9160 GenAtlas PNMT GeneCards PNMT GenBank Gene Database J03727 GenBank Protein Database 190142 UniProtKB P11086 UniProt Accession PNMT_HUMAN EC 2.1.1.28 Noradrenaline N-methyltransferase PNMTase >Phenylethanolamine N-methyltransferase MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRC LAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGA FNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVS AFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVR EALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL >849 bp ATGAGCGGCGCAGACCGTAGCCCCAATGCGGGCGCAGCCCCTGACTCGGCCCCGGGCCAG GCGGCGGTGGCTTCGGCCTACCAGCGCTTCGAGCCGCGCGCCTACCTCCGCAACAACTAC GCGCCCCCTCGCGGGGACCTGTGCAACCCGAACGGCGTCGGGCCGTGGAAGCTGCGCTGC TTGGCGCAGACCTTCGCCACCGGTGAAGTGTCCGGACGCACCCTCATCGACATTGGTTCA GGCCCCACCGTGTACCAGCTGCTCAGTGCCTGCAGCCACTTTGAGGACATCACCATGACA GATTTCCTGGAGGTCAACCGCCAGGAGCTGGGGCGCTGGCTGCAGGAGGAGCCGGGGGCC TTCAACTGGAGCATGTACAGCCAACATGCCTGCCTCATTGAGGGCAAGGGGGAATGCTGG CAGGATAAGGAGCGCCAGCTGCGAGCCAGGGTGAAACGGGTCCTGCCCATCGACGTGCAC CAGCCCCAGCCCCTGGGTGCTGGGAGCCCAGCTCCCCTGCCTGCTGACGCCCTGGTCTCT GCCTTCTGCTTGGAGGCTGTGAGCCCAGATCTTGCCAGCTTTCAGCGGGCCCTGGACCAC ATCACCACGCTGCTGAGGCCTGGGGGGCACCTCCTCCTCATCGGGGCCCTGGAGGAGTCG TGGTACCTGGCTGGGGAGGCCAGGCTGACGGTGGTGCCAGTGTCTGAGGAGGAGGTGAGG GAGGCCCTGGTGCGTAGTGGCTACAAGGTCCGGGACCTCCGCACCTATATCATGCCTGCC CACCTTCAGACAGGCGTAGATGATGTCAAGGGCGTCTTCTTCGCCTGGGCTCAGAAGGTT GGGCTGTGA PF01234 NNMT_PNMT_TEMT function transferase activity, transferring one-carbon groups function methyltransferase activity function catalytic activity function transferase activity "
drug:(1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE	" experimental This compound belongs to the benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyloxycarbonyls Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzyloxycarbonyls Pyridinecarboxylic Acids Benzylethers Boronic Acid Esters Dioxaborolanes Guanidines Carboxylic Acid Esters Enolates Dialkyl Ethers Amidines Primary Alcohols Polyamines Organoboron Compounds pyridine boronic acid ester 1,3,2-dioxaborolane guanidine carboxylic acid ester boronic acid derivative amidine primary alcohol dialkyl ether carboxylic acid derivative enolate ether polyamine organic metalloid moeity amine alcohol organonitrogen compound organoboron compound logP 0.79 ALOGPS logS -3.4 ALOGPS Water Solubility 1.52e-01 g/l ALOGPS logP 2.37 ChemAxon IUPAC Name (1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate ChemAxon Traditional IUPAC Name (1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate ChemAxon Molecular Weight 384.194 ChemAxon Monoisotopic Weight 384.160500268 ChemAxon SMILES [H][C@@](CNC(N)=N)(OC(=O)C1=CC=CN=C1)C1=CC=C(C=C1)B1OC[C@@]([H])(CO)O1 ChemAxon Molecular Formula C18H21BN4O5 ChemAxon InChI InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1 ChemAxon InChIKey InChIKey=HGLWHYRZHMOCMC-CVEARBPZSA-N ChemAxon Polar Surface Area (PSA) 139.78 ChemAxon Refractivity 106.38 ChemAxon Polarizability 40.72 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 14.65 ChemAxon pKa (strongest basic) 11.7 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 6857688 PubChem Substance 99443494 ChemSpider 5257022 PDB 368 BE0001021 Coagulation factor XI Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Coagulation factor XI Involved in serine-type endopeptidase activity Factor XI triggers the middle phase of the intrinsic pathway of blood coagulation by activating factor IX F11 4q35 Secreted protein None 8.14 70110.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3529 GenAtlas F11 GeneCards F11 GenBank Gene Database M13142 GenBank Protein Database 182833 UniProtKB P03951 UniProt Accession FA11_HUMAN Coagulation factor XI precursor EC 3.4.21.27 FXI Plasma thromboplastin antecedent PTA >Coagulation factor XI precursor MIFLYQVVHFILFTSVSGECVTQLLKDTCFEGGDITTVFTPSAKYCQVVCTYHPRCLLFT FTAESPSEDPTRWFTCVLKDSVTETLPRVNRTAAISGYSFKQCSHQISACNKDIYVDLDM KGINYNSSVAKSAQECQERCTDDVHCHFFTYATRQFPSLEHRNICLLKHTQTGTPTRITK LDKVVSGFSLKSCALSNLACIRDIFPNTVFADSNIDSVMAPDAFVCGRICTHHPGCLFFT FFSQEWPKESQRNLCLLKTSESGLPSTRIKKSKALSGFSLQSCRHSIPVFCHSSFYHDTD FLGEELDIVAAKSHEACQKLCTNAVRCQFFTYTPAQASCNEGKGKCYLKLSSNGSPTKIL HGRGGISGYTLRLCKMDNECTTKIKPRIVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSI IGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYD IALLKLETTVNYTDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLV TNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCA QRERPGVYTNVVEYVDWILEKTQAV >1878 bp ATGATTTTCTTATATCAAGTGGTACATTTCATTTTATTTACTTCAGTTTCTGGTGAATGT GTGACTCAGTTGTTGAAGGACACCTGCTTTGAAGGAGGGGACATTACTACGGTCTTCACA CCAAGCGCCAAGTACTGCCAGGTAGTCTGCACTTACCACCCAAGATGTTTACTCTTCACT TTCACGGCGGAATCACCATCTGAGGATCCCACCCGATGGTTTACTTGTGTCCTGAAAGAC AGTGTTACAGAAACACTGCCAAGAGTGAATAGGACAGCAGCGATTTCTGGGTATTCTTTC AAGCAATGCTCACACCAAATAAGCGCTTGCAACAAAGACATTTATGTGGACCTAGACATG AAGGGCATAAACTATAACAGCTCAGTTGCCAAGAGTGCTCAAGAATGCCAAGAAAGATGC ACGGATGACGTCCACTGCCACTTTTTCACGTACGCCACAAGGCAGTTTCCCAGCCTGGAG CATCGTAACATTTGTCTACTGAAGCACACCCAAACAGGGACACCAACCAGAATAACGAAG CTCGATAAAGTGGTGTCTGGATTTTCACTGAAATCCTGTGCACTTTCTAATCTGGCTTGT ATTAGGGACATTTTCCCTAATACGGTGTTTGCAGACAGCAACATCGACAGTGTCATGGCT CCCGATGCTTTTGTCTGTGGCCGAATCTGCACTCATCATCCCGGTTGCTTGTTTTTTACC TTCTTTTCCCAGGAATGGCCCAAAGAATCTCAAAGAAATCTTTGTCTCCTTAAAACATCT GAGAGTGGATTGCCCAGTACACGCATTAAAAAGAGCAAAGCTCTTTCTGGTTTCAGTCTA CAAAGCTGCAGGCACAGCATCCCAGTGTTCTGCCATTCTTCATTTTACCATGACACTGAT TTCTTGGGAGAAGAACTGGATATTGTTGCTGCAAAAAGTCACGAGGCCTGCCAGAAACTG TGCACCAATGCCGTCCGCTGCCAGTTTTTTACCTATACCCCAGCCCAAGCATCCTGCAAC GAAGGGAAGGGCAAGTGTTACTTAAAGCTTTCTTCAAACGGATCTCCAACTAAAATACTT CACGGGAGAGGAGGCATCTCTGGATACACATTAAGGTTGTGTAAAATGGATAATGAGTGT ACCACCAAAATCAAGCCCAGGATCGTTGGAGGAACTGCGTCTGTTCGTGGTGAGTGGCCG TGGCAGGTGACCCTGCACACAACCTCACCCACTCAGAGACACCTGTGTGGAGGCTCCATC ATTGGAAACCAGTGGATATTAACAGCCGCTCACTGTTTCTATGGGGTAGAGTCACCTAAG ATTTTGCGTGTCTACAGTGGCATTTTAAATCAATCTGAAATAAAAGAGGACACATCTTTC TTTGGGGTTCAAGAAATAATAATCCATGATCAGTATAAAATGGCAGAAAGCGGGTATGAT ATTGCCTTGTTGAAACTGGAAACCACAGTGAATTACACAGATTCTCAACGACCCATATGC CTGCCTTCCAAAGGAGATAGAAATGTAATATACACTGATTGCTGGGTGACTGGATGGGGG TACAGAAAACTAAGAGACAAAATACAAAATACTCTCCAGAAAGCCAAGATACCCTTAGTG ACCAACGAAGAGTGCCAGAAGAGATACAGAGGACATAAAATAACCCATAAGATGATCTGT GCCGGCTACAGGGAAGGAGGGAAGGACGCTTGCAAGGGAGATTCGGGAGGCCCTCTGTCC TGCAAACACAATGAGGTCTGGCATCTGGTAGGCATCACGAGCTGGGGCGAAGGCTGTGCT CAAAGGGAGCGGCCAGGTGTTTACACCAACGTGGTCGAGTACGTGGACTGGATTCTGGAG AAAACTCAAGCAGTGTGA PF00089 Trypsin PF00024 PAN_1 component extracellular region function serine-type endopeptidase activity function hydrolase activity function peptidase activity function catalytic activity function endopeptidase activity process metabolism process proteolysis process macromolecule metabolism process protein metabolism process cellular protein metabolism process organismal physiological process process regulation of body fluids process hemostasis process blood coagulation process physiological process "
drug:(1R)-3-chloro-1-phenylpropan-1-ol	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Secondary Alcohols Polyamines Organochlorides Alkyl Chlorides secondary alcohol polyamine organochloride alcohol organohalogen alkyl halide alkyl chloride logP 2.28 ALOGPS logS -1.9 ALOGPS Water Solubility 2.12e+00 g/l ALOGPS logP 1.99 ChemAxon IUPAC Name (1R)-3-chloro-1-phenylpropan-1-ol ChemAxon Traditional IUPAC Name (1R)-3-chloro-1-phenylpropan-1-ol ChemAxon Molecular Weight 170.636 ChemAxon Monoisotopic Weight 170.049842681 ChemAxon SMILES [H][C@@](O)(CCCl)C1=CC=CC=C1 ChemAxon Molecular Formula C9H11ClO ChemAxon InChI InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1 ChemAxon InChIKey InChIKey=JZFUHAGLMZWKTF-SECBINFHSA-N ChemAxon Polar Surface Area (PSA) 20.23 ChemAxon Refractivity 46.75 ChemAxon Polarizability 17.96 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.44 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 642409 PubChem Substance 99443405 ChemSpider 557611 PDB 269 BE0001248 Lysozyme Enterobacteria phage T4 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lysozyme Involved in lysozyme activity Helps to release the mature phage particles from the cell wall by breaking down the peptidoglycan E Cytoplasmic None 10.08 18636.0 Enterobacteria phage T4 GenBank Gene Database X04567 GenBank Protein Database 15261 UniProtKB P00720 UniProt Accession LYS_BPT4 EC 3.2.1.17 Endolysin Lysis protein Muramidase >Lysozyme MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITK DEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRM LQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNL >495 bp ATGAATATATTTGAAATGTTACGTATAGATGAACGTCTTAGACTTAAAATCTATAAAGAC ACAGAAGGCTATTACACTATTGGCATCGGTCATTTGCTTACAAAAAGTCCATCACTTAAT GCTGCTAAATCTGAATTAGATAAAGCTATTGGGCGTAATTGCAATGGTGTAATTACAAAA GATGAGGCTGAAAAACTCTTTAATCAGGATGTTGATGCTGCTGTTCGCGGAATTCTGAGA AATGCTAAATTAAAACCGGTTTATGATTCTCTTGATGCGGTTCGTCGCTGTGCATTGATT AATATGGTTTTCCAAATGGGAGAAACCGGTGTGGCAGGATTTACTAACTCTTTACGTATG CTTCAACAAAAACGCTGGGATGAAGCAGCAGTTAACTTAGCTAAAAGTATATGGTATAAT CAAACACCTAATCGCGCAAAACGAGTCATTACAACGTTTAGAACTGGCACTTGGGACGCG TATAAAAATCTATAA PF00959 Phage_lysozyme function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function lysozyme activity function catalytic activity function hydrolase activity process peptidoglycan metabolism process physiological process process catabolism process cellular catabolism process metabolism process cell wall catabolism process peptidoglycan catabolism process macromolecule metabolism process carbohydrate metabolism process cellular carbohydrate metabolism "
drug:(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid	" experimental This compound belongs to the diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Diarylethers Organic Compounds Organooxygen Compounds Ethers Diarylethers Phenol Ethers Sulfonic Acids Organic Sulfites Sulfonyls Organic Phosphonic Acids Polyamines phenol ether benzene sulfonic acid sulfonic acid derivative sulfonyl phosphonic acid derivative organic sulfite phosphonic acid polyamine logP 0.94 ALOGPS logS -2.9 ALOGPS Water Solubility 5.35e-01 g/l ALOGPS logP 2.27 ChemAxon IUPAC Name (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid ChemAxon Traditional IUPAC Name (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid ChemAxon Molecular Weight 386.357 ChemAxon Monoisotopic Weight 386.058910164 ChemAxon SMILES [H][C@@](CCCC1=CC=CC(OC2=CC=CC=C2)=C1)(P(O)(O)=O)S(O)(=O)=O ChemAxon Molecular Formula C16H19O7PS ChemAxon InChI InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1 ChemAxon InChIKey InChIKey=RCGCZPXSRLLKCK-MRXNPFEDSA-N ChemAxon Polar Surface Area (PSA) 121.13 ChemAxon Refractivity 92.11 ChemAxon Polarizability 35.9 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) -1.1 ChemAxon pKa (strongest basic) -8.7 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24748047 PubChem Substance 99443891 PDB B65 BE0003866 Dehydrosqualene synthase Staphylococcus aureus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dehydrosqualene synthase Lipid transport and metabolism Catalyzes the head-to-head condensation of two molecules of farnesyl diphosphate (FPP) into the colorless C(30) carotenoid dehydrosqualene (4,4'-diapophytoene). This is the initial step in the biosynthesis of staphyloxanthin, an orange carotenoid present in most staphylococci strains crtM None 6.05 34312.8 Staphylococcus aureus GeneCards crtM GenBank Gene Database AM920687 GenBank Protein Database 161788394 UniProtKB A9JQL9 UniProt Accession CRTM_STAAU 4,4'-diapophytoene synthase DAP synthase Diapophytoene synthase >Dehydrosqualene synthase MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDVYGDIQFL NQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMF ETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENE RIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPI IELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKYHRI PF00494 SQS_PSY function transferase activity function catalytic activity process metabolism process biosynthesis process physiological process "
drug:(1R)-MENTHYL HEXYL PHOSPHONATE GROUP	" experimental This compound belongs to the monocyclic monoterpenes. These are monoterpenes containing 1 ring in the isoprene chain. Monocyclic Monoterpenes Organic Compounds Lipids Prenol Lipids Monoterpenes Phosphonic Acid Esters Organic Phosphonic Acids Polyamines phosphonic acid ester phosphonic acid derivative phosphonic acid polyamine logP 4.34 ALOGPS logS -3.9 ALOGPS Water Solubility 3.84e-02 g/l ALOGPS logP 4.58 ChemAxon IUPAC Name hexyl({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy})phosphinic acid ChemAxon Traditional IUPAC Name hexyl[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxyphosphinic acid ChemAxon Molecular Weight 304.4052 ChemAxon Monoisotopic Weight 304.216731434 ChemAxon SMILES [H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@@]([H])(C1)O[P@](O)(=O)CCCCCC ChemAxon Molecular Formula C16H33O3P ChemAxon InChI InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m1/s1 ChemAxon InChIKey InChIKey=WAVIZOVSJOXCKT-OWCLPIDISA-N ChemAxon Polar Surface Area (PSA) 46.53 ChemAxon Refractivity 84.04 ChemAxon Polarizability 35.58 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 1.93 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 446980 PubChem Substance 99444671 ChemSpider 394197 PDB MPA BE0002180 Cholinesterase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cholinesterase Lipid transport and metabolism An acylcholine + H(2)O = choline + a carboxylate BCHE 3q26.1-q26.2 Cytoplasmic None 7.47 68419.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:983 GenAtlas BCHE GeneCards BCHE GenBank Gene Database M32391 GenBank Protein Database 1311630 UniProtKB P06276 UniProt Accession CHLE_HUMAN Acylcholine acylhydrolase Butyrylcholine esterase Choline esterase II Cholinesterase precursor EC 3.1.1.8 Pseudocholinesterase >Cholinesterase MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIP YAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDC LYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALG FLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPG SHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEI LLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVY GAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDV VGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLER RDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMT KLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCV GL >1809 bp ATGCATAGCAAAGTCACAATCATATGCATCAGATTTCTCTTTTGGTTTCTTTTGCTCTGC ATGCTTATTGGGAAGTCACATACTGAAGATGACATCATAATTGCAACAAAGAATGGAAAA GTCAGAGGGATGAACTTGACAGTTTTTGGTGGCACGGTAACAGCCTTTCTTGGAATTCCC TATGCACAGCCACCTCTTGGTAGACTTCGATTCAAAAAGCCACAGTCTCTGACCAAGTGG TCTGATATTTGGAATGCCACAAAATATGCAAATTCTTGCTGTCAGAACATAGATCAAAGT TTTCCAGGCTTCCATGGATCAGAGATGTGGAACCCAAACACTGACCTCAGTGAAGACTGT TTATATCTAAATGTATGGATTCCAGCACCTAAACCAAAAAATGCCACTGTATTGATATGG ATTTATGGTGGTGGTTTTCAAACTGGAACATCATCTTTACATGTTTATGATGGCAAGTTT CTGGCTCGGGTTGAAAGAGTTATTGTAGTGTCAATGAACTATAGGGTGGGTGCCCTAGGA TTCTTAGCTTTGCCAGGAAATCCTGAGGCTCCAGGGAACATGGGTTTATTTGATCAACAG TTGGCTCTTCAGTGGGTTCAAAAAAATATAGCAGCCTTTGGTGGAAATCCTAAAAGTGTA ACTCTCTTTGGAGAAAGTGCAGGAGCAGCTTCAGTTAGCCTGCATTTGCTTTCTCCTGGA AGCCATTCATTGTTCACCAGAGCCATTCTGCAAAGTGGATCCTTTAATGCTCCTTGGGCG GTAACATCTCTTTATGAAGCTAGGAACAGAACGTTGAACTTAGCTAAATTGACTGGTTGC TCTAGAGAGAATGAGACTGAAATAATCAAGTGTCTTAGAAATAAAGATCCCCAAGAAATT CTTCTGAATGAAGCATTTGTTGTCCCCTATGGGACTCCTTTGTCAGTAAACTTTGGTCCG ACCGTGGATGGTGATTTTCTCACTGACATGCCAGACATATTACTTGAACTTGGACAATTT AAAAAAACCCAGATTTTGGTGGGTGTTAATAAAGATGAAGGGACAGCTTTTTTAGTCTAT GGTGCTCCTGGCTTCAGCAAAGATAACAATAGTATCATAACTAGAAAAGAATTTCAGGAA GGTTTAAAAATATTTTTTCCAGGAGTGAGTGAGTTTGGAAAGGAATCCATCCTTTTTCAT TACACAGACTGGGTAGATGATCAGAGACCTGAAAACTACCGTGAGGCCTTGGGTGATGTT GTTGGGGATTATAATTTCATATGCCCTGCCTTGGAGTTCACCAAGAAGTTCTCAGAATGG GGAAATAATGCCTTTTTCTACTATTTTGAACACCGATCCTCCAAACTTCCGTGGCCAGAA TGGATGGGAGTGATGCATGGCTATGAAATTGAATTTGTCTTTGGTTTACCTCTGGAAAGA AGAGATAATTACACAAAAGCCGAGGAAATTTTGAGTAGATCCATAGTGAAACGTTGGGCA AATTTTGCAAAATATGGGAATCCAAATGAGACTCAGAACAATAGCACAAGCTGGCCTGTC TTCAAAAGCACTGAACAAAAATATCTAACCTTGAATACAGAGTCAACAAGAATAATGACG AAACTACGTGCTCAACAATGTCGATTCTGGACATCATTTTTTCCAAAAGTCTTGGAAATG ACAGGAAATATTGATGAAGCAGAATGGGAGTGGAAAGCAGGATTCCATCGCTGGAACAAT TACATGATGGACTGGAAAAATCAATTTAACGATTACACTAGCAAGAAAGAAAGTTGTGTG GGTCTCTAA PF00135 COesterase PF08674 AChE_tetra function hydrolase activity function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity "
drug:(1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE	" experimental This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Isoquinolines and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Methoxyphenols and Derivatives Benzenesulfonamides Anisoles Alkyl Aryl Ethers Sulfonyls Sulfonamides Hydroxamic Acids Polyamines Enolates Enols phenol ether anisole alkyl aryl ether phenol derivative benzene sulfonamide sulfonyl sulfonic acid derivative hydroxamic acid carboxamide group polyamine enolate carboxylic acid derivative enol ether amine organonitrogen compound logP 1.02 ALOGPS logS -2.8 ALOGPS Water Solubility 6.02e-01 g/l ALOGPS logP 1.05 ChemAxon IUPAC Name (1R)-N,6-dihydroxy-7-methoxy-2-[(4-methoxybenzene)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide ChemAxon Traditional IUPAC Name (1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide ChemAxon Molecular Weight 408.426 ChemAxon Monoisotopic Weight 408.099121694 ChemAxon SMILES [H][C@]1(N(CCC2=CC(O)=C(OC)C=C12)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO ChemAxon Molecular Formula C18H20N2O7S ChemAxon InChI InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1 ChemAxon InChIKey InChIKey=AYFCYVLVRYQGME-QGZVFWFLSA-N ChemAxon Polar Surface Area (PSA) 125.4 ChemAxon Refractivity 100.26 ChemAxon Polarizability 40.33 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.64 ChemAxon pKa (strongest basic) -4.6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 15942651 PubChem Substance 99444641 ChemSpider 13085320 PDB MDW BE0003690 Matrilysin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Matrilysin Involved in calcium ion binding Degrades casein, gelatins of types I, III, IV, and V, and fibronectin. Activates procollagenase MMP7 11q21-q22 Secreted, extracellular space, extracellular matrix (Probable) None 8.09 29676.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7174 GeneCards MMP7 GenBank Gene Database X07819 GenBank Protein Database 35799 UniProtKB P09237 UniProt Accession MMP7_HUMAN Matrin Matrix metalloproteinase-7 MMP-7 Pump-1 protease Uterine metalloproteinase >Matrilysin MRLTVLCAVCLLPGSLALPLPQEAGGMSELQWEQAQDYLKRFYLYDSETKNANSLEAKLK EMQKFFGLPITGMLNSRVIEIMQKPRCGVPDVAEYSLFPNSPKWTSKVVTYRIVSYTRDL PHITVDRLVSKALNMWGKEIPLHFRKVVWGTADIMIGFARGAHGDSYPFDGPGNTLAHAF APGTGLGGDAHFDEDERWTDGSSLGINFLYAATHELGHSLGMGHSSDPNAVMYPTYGNGD PQNFKLSQDDIKGIQKLYGKRSNSRKK >804 bp ATGCGACTCACCGTGCTGTGTGCTGTGTGCCTGCTGCCTGGCAGCCTGGCCCTGCCGCTG CCTCAGGAGGCGGGAGGCATGAGTGAGCTACAGTGGGAACAGGCTCAGGACTATCTCAAG AGATTTTATCTCTATGACTCAGAAACAAAAAATGCCAACAGTTTAGAAGCCAAACTCAAG GAGATGCAAAAATTCTTTGGCCTACCTATAACTGGAATGTTAAACTCCCGCGTCATAGAA ATAATGCAGAAGCCCAGATGTGGAGTGCCAGATGTTGCAGAATACTCACTATTTCCAAAT AGCCCAAAATGGACTTCCAAAGTGGTCACCTACAGGATCGTATCATATACTCGAGACTTA CCGCATATTACAGTGGATCGATTAGTGTCAAAGGCTTTAAACATGTGGGGCAAAGAGATC CCCCTGCATTTCAGGAAAGTTGTATGGGGAACTGCTGACATCATGATTGGCTTTGCGCGA GGAGCTCATGGGGACTCCTACCCATTTGATGGGCCAGGAAACACGCTGGCTCATGCCTTT GCGCCTGGGACAGGTCTCGGAGGAGATGCTCACTTCGATGAGGATGAACGCTGGACGGAT GGTAGCAGTCTAGGGATTAACTTCCTGTATGCTGCAACTCATGAACTTGGCCATTCTTTG GGTATGGGACATTCCTCTGATCCTAATGCAGTGATGTATCCAACCTATGGAAATGGAGAT CCCCAAAATTTTAAACTTTCCCAGGATGATATTAAAGGCATTCAGAAACTATATGGAAAG AGAAGTAATTCAAGAAAGAAATAG PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix component extracellular matrix (sensu Metazoa) function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding function catalytic activity function hydrolase activity process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism "
drug:(1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE	" experimental This compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Naphthalenes Organic Compounds Benzenoids Acenes and Derivatives Naphthalenes Benzene and Substituted Derivatives Secondary Alcohols 1,2-Diols Polyamines benzene 1,2-diol secondary alcohol polyamine alcohol logP 0.63 ALOGPS logS -0.86 ALOGPS Water Solubility 2.25e+01 g/l ALOGPS logP 1 ChemAxon IUPAC Name (1R,2S)-1,2-dihydronaphthalene-1,2-diol ChemAxon Traditional IUPAC Name (1R,2S)-1,2-dihydronaphthalene-1,2-diol ChemAxon Molecular Weight 162.1852 ChemAxon Monoisotopic Weight 162.068079564 ChemAxon SMILES [H][C@]1(O)C=CC2=C(C=CC=C2)[C@@]1([H])O ChemAxon Molecular Formula C10H10O2 ChemAxon InChI InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1 ChemAxon InChIKey InChIKey=QPUHWUSUBHNZCG-VHSXEESVSA-N ChemAxon Polar Surface Area (PSA) 40.46 ChemAxon Refractivity 47.38 ChemAxon Polarizability 16.89 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.2 ChemAxon pKa (strongest basic) -3.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 44343 PubChem Compound 440294 PubChem Substance 99444735 ChemSpider 389268 PDB NDH BE0004259 Naphthalene 1,2-dioxygenase subunit alpha Pseudomonas putida # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Naphthalene 1,2-dioxygenase subunit alpha Inorganic ion transport and metabolism Component of the naphthalene dioxygenase (NDO) multicomponent enzyme system which catalyzes the incorporation of both atoms of molecular oxygen into naphthalene to form cis- naphthalene dihydrodiol ndoB None 5.86 49607.2 Pseudomonas putida GeneCards ndoB GenBank Gene Database M23914 GenBank Protein Database 151393 UniProtKB P0A110 UniProt Accession NDOB_PSEPU Naphthalene 1,2-dioxygenase ISP alpha >Naphthalene 1,2-dioxygenase subunit alpha MNYNNKILVSESGLSQKHLIHGDEELFQHELKTIFARNWLFLTHDSLIPAPGDYVTAKMG IDEVIVSRQNDGSIRAFLNVCRHRGKTLVSVEAGNAKGFVCSYHGWGFGSNGELQSVPFE KDLYGESLNKKCLGLKEVARVESFHGFIYGCFDQEAPPLMDYLGDAAWYLEPMFKHSGGL ELVGPPGKVVIKANWKAPAENFVGDAYHVGWTHASSLRSGESIFSSLAGNAALPPEGAGL QMTSKYGSGMGVLWDGYSGVHSADLVPELMAFGGAKQERLNKEIGDVRARIYRSHLNCTV FPNNSMLTCSGVFKVWNPIDANTTEVWTYAIVEKDMPEDLKRRLADSVQRTFGPAGFWES DDNDNMETASQNGKKYQSRDSDLLSNLGFGEDVYGDAVYPGVVGKSAIGETSYRGFYRAY QAHVSSSNWAEFEHASSTWHTELTKTTDR >315 bp TACCCCATCTGAGGATTGCTTTATGACAGTAAAGTGGATTGAAGCAGTCGCTCTTTCTGA CATCCTTGAAGGTGACGTCCTCGGCGTGACTGTCGAGGGCAAGGAGCTGGCGCTGTATGA AGTTGAAGGCGAAATCTACGCTACCGACAACCTGTGCACGCATGGTTCCGCCCGCATGAG TGATGGTTATCTCGAGGGTAGAGAAATCGAATGCCCCTTGCATCAAGGTCGGTTTGACGT TTGCACAGGCAAAGCCCTGTGCGCACCCGTGACACAGAACATCAAAACATATCCAGTCAA GATTGAGAACCTGCG PF00355 Rieske PF00848 Ring_hydroxyl_A function binding function ion binding function cation binding function transition metal ion binding function iron ion binding process generation of precursor metabolites and energy process electron transport process aromatic compound metabolism process physiological process process metabolism process cellular metabolism BE0004260 Naphthalene 1,2-dioxygenase subunit beta Pseudomonas putida # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Naphthalene 1,2-dioxygenase subunit beta Involved in naphthalene 1,2-dioxygenase activity Component of the naphthalene dioxygenase (NDO) multicomponent enzyme system which catalyzes the incorporation of both atoms of molecular oxygen into naphthalene to form cis- naphthalene dihydrodiol. The beta subunit may be responsible for the substrate specificity of the enzyme ndoC None 7.73 22934.9 Pseudomonas putida GeneCards ndoC GenBank Gene Database M23914 GenBank Protein Database 151393 UniProtKB P0A112 UniProt Accession NDOC_PSEPU Naphthalene 1,2-dioxygenase ISP beta >Naphthalene 1,2-dioxygenase subunit beta MMINIQEDKLVSAHDAEEILRFFNCHDSALQQEATTLLTQEAHLLDIQAYRAWLEHCVGS EVQYQVISRELRAASERRYKLNEAMNVYNENFQQLKVRVEHQLDPQNWGNSPKLRFTRFI TNVQAAMDVNDKELLHIRSNVILHRARRGNQVDVFYAAREDKWKRGEGGVRKLVQRFVDY PERILQTHNLMVFL >315 bp TACCCCATCTGAGGATTGCTTTATGACAGTAAAGTGGATTGAAGCAGTCGCTCTTTCTGA CATCCTTGAAGGTGACGTCCTCGGCGTGACTGTCGAGGGCAAGGAGCTGGCGCTGTATGA AGTTGAAGGCGAAATCTACGCTACCGACAACCTGTGCACGCATGGTTCCGCCCGCATGAG TGATGGTTATCTCGAGGGTAGAGAAATCGAATGCCCCTTGCATCAAGGTCGGTTTGACGT TTGCACAGGCAAAGCCCTGTGCGCACCCGTGACACAGAACATCAAAACATATCCAGTCAA GATTGAGAACCTGCG PF00866 Ring_hydroxyl_B function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process aromatic compound metabolism process physiological process "
drug:(1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE	" experimental This compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof. Anisoles Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Alkyl Aryl Ethers Sulfones Sulfoxides Secondary Carboxylic Acid Amides Enolates Polyamines Carboxylic Acids Monoalkylamines alkyl aryl ether sulfonyl sulfone sulfoxide secondary carboxylic acid amide carboxamide group enolate carboxylic acid derivative ether carboxylic acid polyamine primary aliphatic amine amine primary amine organonitrogen compound logP 0.96 ALOGPS logS -3 ALOGPS Water Solubility 3.15e-01 g/l ALOGPS logP 0.76 ChemAxon IUPAC Name (1R,2R)-N-(2-aminoethyl)-2-{[(4-methoxybenzene)sulfonyl]methyl}cyclohexane-1-carboxamide ChemAxon Traditional IUPAC Name (1R,2R)-N-(2-aminoethyl)-2-[(4-methoxybenzenesulfonyl)methyl]cyclohexane-1-carboxamide ChemAxon Molecular Weight 354.464 ChemAxon Monoisotopic Weight 354.16132802 ChemAxon SMILES [H][C@@]1(CS(=O)(=O)C2=CC=C(OC)C=C2)CCCC[C@@]1([H])C(=O)NCCN ChemAxon Molecular Formula C17H26N2O4S ChemAxon InChI InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1 ChemAxon InChIKey InChIKey=QTGNVZPFJQOWFL-XJKSGUPXSA-N ChemAxon Polar Surface Area (PSA) 98.49 ChemAxon Refractivity 93.1 ChemAxon Polarizability 38.31 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.96 ChemAxon pKa (strongest basic) 8.76 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11840970 PubChem Substance 99444758 ChemSpider 10015473 PDB NOQ BE0003417 Cathepsin K Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cathepsin K Involved in cysteine-type endopeptidase activity Closely involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an important role in extracellular matrix degradation CTSK 1q21 Lysosome None 8.65 36966.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2536 GenAtlas CTSK GenBank Gene Database U13665 UniProtKB P43235 UniProt Accession CATK_HUMAN Cathepsin K precursor Cathepsin O Cathepsin O2 Cathepsin X EC 3.4.22.38 >Cathepsin K MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIH NLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVD YRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGG YMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVA RVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGE NWGNKGYILMARNKNNACGIANLASFPKM >990 bp ATGTGGGGGCTCAAGGTTCTGCTGCTACCTGTGGTGAGCTTTGCTCTGTACCCTGAGGAG ATACTGGACACCCACTGGGAGCTATGGAAGAAGACCCACAGGAAGCAATATAACAACAAG GTGGATGAAATCTCTCGGCGTTTAATTTGGGAAAAAAACCTGAAGTATATTTCCATCCAT AACCTTGAGGCTTCTCTTGGTGTCCATACATATGAACTGGCTATGAACCACCTGGGGGAC ATGACCAGTGAAGAGGTGGTTCAGAAGATGACTGGACTCAAAGTACCCCTGTCTCATTCC CGCAGTAATGACACCCTTTATATCCCAGAATGGGAAGGTAGAGCCCCAGACTCTGTCGAC TATCGAAAGAAAGGATATGTTACTCCTGTCAAAAATCAGGGTCAGTGTGGTTCCTGTTGG GCTTTTAGCTCTGTGGGTGCCCTGGAGGGCCAACTCAAGAAGAAAACTGGCAAACTCTTA AATCTGAGTCCCCAGAACCTAGTGGATTGTGTGTCTGAGAATGATGGCTGTGGAGGGGGC TACATGACCAATGCCTTCCAATATGTGCAGAAGAACCGGGGTATTGACTCTGAAGATGCC TACCCATATGTGGGACAGGAAGAGAGTTGTATGTACAACCCAACAGGCAAGGCAGCTAAA TGCAGAGGGTACAGAGAGATCCCCGAGGGGAATGAGAAAGCCCTGAAGAGGGCAGTGGCC CGAGTGGGACCTGTCTCTGTGGCCATTGATGCAAGCCTGACCTCCTTCCAGTTTTACAGC AAAGGTGTGTATTATGATGAAAGCTGCAATAGCGATAATCTGAACCATGCGGTTTTGGCA GTGGGATATGGAATCCAGAAGGGAAACAAGCACTGGATAATTAAAAACAGCTGGGGAGAA AACTGGGGAAACAAAGGATATATCCTCATGGCTCGAAATAAGAACAACGCCTGTGGCATT GCCAACCTGGCCAGCTTCCCCAAGATGTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity function hydrolase activity function peptidase activity process proteolysis process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism "
drug:(1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL	" experimental This compound belongs to the aminocyclitols and derivatives. These are cyclitols with at least one hydroxyl group replace by an amino group. Aminocyclitols and Derivatives Organic Compounds Organooxygen Compounds Alcohols and Polyols Cyclic Alcohols and Derivatives Benzene and Substituted Derivatives Secondary Alcohols 1,2-Diols 1,2-Aminoalcohols Dialkylamines Polyamines Thioethers benzene 1,2-diol secondary alcohol 1,2-aminoalcohol polyol thioether secondary amine polyamine secondary aliphatic amine amine organonitrogen compound logP -0.01 ALOGPS logS -1.7 ALOGPS Water Solubility 5.64e+00 g/l ALOGPS logP 0.24 ChemAxon IUPAC Name (1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol ChemAxon Traditional IUPAC Name (1R,2R,3R,4S,5R)-4-(benzylamino)-5-(methylsulfanyl)cyclopentane-1,2,3-triol ChemAxon Molecular Weight 269.36 ChemAxon Monoisotopic Weight 269.108564169 ChemAxon SMILES [H][C@@]1(O)[C@]([H])(O)[C@]([H])(NCC2=CC=CC=C2)[C@@]([H])(SC)[C@]1([H])O ChemAxon Molecular Formula C13H19NO3S ChemAxon InChI InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1 ChemAxon InChIKey InChIKey=CHTYSDQNKZIWBZ-ZOLYEBIHSA-N ChemAxon Polar Surface Area (PSA) 72.72 ChemAxon Refractivity 71.72 ChemAxon Polarizability 28.75 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.88 ChemAxon pKa (strongest basic) 8.25 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6914612 PubChem Substance 99443455 ChemSpider 5290492 PDB 2SK BE0003505 Alpha-mannosidase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Alpha-mannosidase 2 Carbohydrate transport and metabolism Catalyzes the first committed step in the biosynthesis of complex N-glycans. It controls conversion of high mannose to complex N-glycans; the final hydrolytic step in the N-glycan maturation pathway MAN2A1 Golgi apparatus membrane 6-26 7.61 131142.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6824 GenAtlas MAN2A1 GenBank Gene Database D63998 UniProtKB Q16706 UniProt Accession MA2A1_HUMAN Alpha-mannosidase II EC 3.2.1.114 Golgi alpha- mannosidase II MAN II Mannosidase alpha class 2A member 1 Mannosyl- oligosaccharide 1,3-1,6-alpha-mannosidase >Alpha-mannosidase 2 MKLSRQFTVFGSAIFCVVIFSLYLMLDRGHLDYPRNPRREGSFPQGQLSMLQEKIDHLER LLAENNEIISNIRDSVINLSESVEDGPKSSQSNFSQGAGSHLLPSQLSLSVDTADCLFAS QSGSHNSDVQMLDVYSLISFDNPDGGVWKQGFDITYESNEWDTEPLQVFVVPHSHNDPGW LKTFNDYFRDKTQYIFNNMVLKLKEDSRRKFIWSEISYLSKWWDIIDIQKKDAVKSLIEN GQLEIVTGGWVMPDEATPHYFALIDQLIEGHQWLENNIGVKPRSGWAIDPFGHSPTMAYL LNRAGLSHMLIQRVHYAVKKHFALHKTLEFFWRQNWDLGSVTDILCHMMPFYSYDIPHTC GPDPKICCQFDFKRLPGGRFGCPWGVPPETIHPGNVQSRARMLLDQYRKKSKLFRTKVLL APLGDDFRYCEYTEWDLQFKNYQQLFDYMNSQSKFKVKIQFGTLSDFFDALDKADETQRD KGQSMFPVLSGDFFTYADRDDHYWSGYFTSRPFYKRMDRIMESHLRAAEILYYFALRQAH KYKINKFLSSSLYTALTEARRNLGLFQHHDAITGTAKDWVVVDYGTRLFHSLMVLEKIIG NSAFLLILKDKLTYDSYSPDTFLEMDLKQKSQDSLPQKNIIRLSAEPRYLVVYNPLEQDR ISLVSVYVSSPTVQVFSASGKPVEVQVSAVWDTANTISETAYEISFRAHIPPLGLKVYKI LESASSNSHLADYVLYKNKVEDSGIFTIKNMINTEEGITLENSFVLLRFDQTGLMKQMMT KEDGKHHEVNVQFSWYGTTIKRDKSGAYLFLPDGNAKPYVYTTPPFVRVTHGRIYSEVTC FFDHVTHRVRLYHIQGIEGQSVEVSNIVDIRKVYNREIAMKISSDIKSQNRFYTDLNGYQ IQPRMTLSKLPLQANVYPMTTMAYIQDAKHRLTLLSAQSLGVSSLNSGQIEVIMDRRLMQ DDNRGLEQGIQDNKITANLFRILLEKRSAVNTEEEKKSVSYPSLLSHITSSLMNHPVIPM ANKFSSPTLELQGEFSPLQSSLPCDIHLVNLRTIQSKVGNGHSNEAALILHRKGFDCRFS SKGTGLFCSTTQGKILVQKLLNKFIVESLTPSSLSLMHSPPGTQNISEINLSPMEISTFR IQLR PF09261 Alpha-mann_mid PF01074 Glyco_hydro_38 PF07748 Glyco_hydro_38C function mannosidase activity function alpha-mannosidase activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity process metabolism process cellular metabolism process macromolecule metabolism process carbohydrate metabolism process alcohol metabolism process monosaccharide metabolism process hexose metabolism process physiological process process mannose metabolism "
drug:(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid	" experimental This compound belongs to the triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms. Triazoles Organic Compounds Heterocyclic Compounds Azoles Triazoles Polyamines Enolates Carboxylic Acids carboxylic acid derivative enolate carboxylic acid polyamine organonitrogen compound logP 1.31 ALOGPS logS -2.8 ALOGPS Water Solubility 3.32e-01 g/l ALOGPS logP 1.67 ChemAxon IUPAC Name (1R,2S)-2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid ChemAxon Traditional IUPAC Name (1R,2S)-2-(5-sulfanylidene-1,4-dihydro-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid ChemAxon Molecular Weight 227.283 ChemAxon Monoisotopic Weight 227.072847365 ChemAxon SMILES [H][C@]1(CCCC[C@]1([H])C1=NNC(=S)N1)C(O)=O ChemAxon Molecular Formula C9H13N3O2S ChemAxon InChI InChI=1S/C9H13N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h5-6H,1-4H2,(H,13,14)(H2,10,11,12,15)/t5-,6+/m0/s1 ChemAxon InChIKey InChIKey=DYLXWYPNDHPRPQ-NTSWFWBYSA-N ChemAxon Polar Surface Area (PSA) 73.72 ChemAxon Refractivity 58.6 ChemAxon Polarizability 23.14 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 4.51 ChemAxon pKa (strongest basic) -2.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 976666 PubChem Substance 99444321 ChemSpider 846438 PDB GTC BE0001358 Beta-lactamase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 9.07 41556.0 Escherichia coli (strain K12) GenBank Gene Database J01611 GenBank Protein Database 145267 UniProtKB P00811 UniProt Accession AMPC_ECOLI Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWG YADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVK PSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVK STIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSII NGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNY PNPARVDAAWQILNALQ >1134 bp ATGTTCAAAACGACGCTCTGCGCCTTATTAATTACCGCCTCTTGCTCCACATTTGCTGCC CCTCAACAAATCAACGATATTGTGCATCGCACAATTACCCCGCTTATAGAGCAACAAAAG ATCCCGGGTATGGCGGTGGCGGTAATTTATCAGGGTAAACCTTATTACTTTACCTGGGGC TATGCGGACATCGCCAAAAAGCAGCCCGTCACACAGCAAACGTTGTTTGAGTTAGGTTCG GTCAGCAAAACATTTACTGGCGTGCTTGGTGGCGACGCTATTGCTCGAGGGGAAATCAAG TTAAGCGATCCCACAACAAAATACTGGCCTGAACTTACCGCTAAACAGTGGAATGGGATC ACACTATTACATCTCGCAACCTACACTGCTGGCGGCCTGCCATTGCAGGTGCCGGATGAG GTGAAATCCTCAAGCGACTTGCTGCGCTTCTATCAAAACTGGCAGCCTGCATGGGCTCCA GGAACACAACGTCTGTATGCCAACTCCAGTATCGGTTTGTTCGGCGCACTGGCTGTGAAG CCGTCTGGTTTGAGTTTTGAGCAGGCGATGCAAACTCGTGTCTTCCAGCCACTCAAACTC AACCATACGTGGATTAATGTACCGCCCGCAGAAGAAAAGAATTACGCCTGGGGATATCGC GAAGGTAAGGCAGTGCATGTTTCGCCTGGGGCGTTAGATGCTGAAGCTTATGGTGTGAAG TCGACCATTGAAGATATGGCCCGCTGGGTGCAAAGCAATTTAAAACCCCTTGATATCAAT GAGAAAACGCTTCAACAAGGGATACAACTGGCACAATCTCGCTACTGGCAAACCGGCGAT ATGTATCAGGGCCTGGGCTGGGAAATGCTGGACTGGCCGGTAAATCCTGACAGCATCATT AACGGCAGTGACAATAAAATTGCACTGGCAGCACGCCCCGTAAAAGCGATTACGCCCCCA ACTCCTGCAGTACGCGCATCATGGGTACATAAAACAGGGGCGACCGGCGGATTTGGTAGC TATGTCGCGTTTATTCCAGAAAAAGAGCTGGGTATCGTGATGCTGGCAAACAAAAACTAT CCCAATCCAGCGAGAGTCGACGCCGCCTGGCAGATTCTTAACGCTCTACAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic "
drug:(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol	" experimental This compound belongs to the iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Iridoids and Derivatives Organic Compounds Lipids Prenol Lipids Monoterpenes Cyclohexanols Ynones Tertiary Alcohols Cyclic Alcohols and Derivatives Fluorohydrins Polyamines Organofluorides Alkyl Fluorides cyclohexanol ynone tertiary alcohol cyclic alcohol halohydrin fluorohydrin secondary alcohol polyamine organohalogen organofluoride alcohol alkyl halide alkyl fluoride logP 5.22 ALOGPS logS -5.7 ALOGPS Water Solubility 1.07e-03 g/l ALOGPS logP 4.98 ChemAxon IUPAC Name (1R,3R)-5-[(2E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl]prop-2-en-1-ylidene]cyclohexane-1,3-diol ChemAxon Traditional IUPAC Name (1R,3R)-5-[(2E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl]prop-2-en-1-ylidene]cyclohexane-1,3-diol ChemAxon Molecular Weight 482.4995 ChemAxon Monoisotopic Weight 482.22556412 ChemAxon SMILES [H][C@]1(CC[C@](C)(CCC#CC(O)(C(F)(F)F)C(F)(F)F)C1(C)C)\C=C\C=C1C[C@](O)([H])C[C@@](O)([H])C1 ChemAxon Molecular Formula C24H32F6O3 ChemAxon InChI InChI=1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1 ChemAxon InChIKey InChIKey=PCHUQQNKOFNVDU-OSXMSNBXSA-N ChemAxon Polar Surface Area (PSA) 60.69 ChemAxon Refractivity 115.82 ChemAxon Polarizability 45.78 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 6.43 ChemAxon pKa (strongest basic) -2.7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 10457944 PubChem Substance 99444001 ChemSpider 8633358 PDB C5D BE0003728 Nuclear receptor coactivator 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor coactivator 1 Involved in androgen receptor binding Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription factors. Displays histone acetyltransferase activity toward H3 and H4; the relevance of such activity remains however unclear. Plays a central role in creating multisubunit coactivator complexes that act via remodeling of chromatin, and possibly acts by participating in both chromatin remodeling and recruitment of general transcription factors. Required with NCOA2 to control energy balance between white and brown adipose tissues. Required for mediating steroid hormone response. Isoform 2 has a higher thyroid hormone-dependent transactivation activity than isoform 1 and isoform 3 NCOA1 2p23 Nucleus (By similarity) None 6.1 156755.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7668 GeneCards NCOA1 GenBank Gene Database U59302 GenBank Protein Database 1480646 UniProtKB Q15788 UniProt Accession NCOA1_HUMAN NCoA-1 Protein Hin-2 Renal carcinoma antigen NY-REN-52 RIP160 SRC-1 Steroid receptor coactivator 1 >Nuclear receptor coactivator 1 MSGLGDSSSDPANPDSHKRKGSPCDTLASSTEKRRREQENKYLEELAELLSANISDIDSL SVKPDKCKILKKTVDQIQLMKRMEQEKSTTDDDVQKSDISSSSQGVIEKESLGPLLLEAL DGFFFVVNCEGRIVFVSENVTSYLGYNQEELMNTSVYSILHVGDHAEFVKNLLPKSLVNG VPWPQEATRRNSHTFNCRMLIHPPDEPGTENQEACQRYEVMQCFTVSQPKSIQEDGEDFQ SCLICIARRLPRPPAITGVESFMTKQDTTGKIISIDTSSLRAAGRTGWEDLVRKCIYAFF QPQGREPSYARQLFQEVMTRGTASSPSYRFILNDGTMLSAHTKCKLCYPQSPDMQPFIMG IHIIDREHSGLSPQDDTNSGMSIPRVNPSVNPSISPAHGVARSSTLPPSNSNMVSTRINR QQSSDLHSSSHSNSSNSQGSFGCSPGSQIVANVALNQGQASSQSSNPSLNLNNSPMEGTG ISLAQFMSPRRQVTSGLATRPRMPNNSFPPNISTLSSPVGMTSSACNNNNRSYSNIPVTS LQGMNEGPNNSVGFSASSPVLRQMSSQNSPSRLNIQPAKAESKDNKEIASILNEMIQSDN SSSDGKPLDSGLLHNNDRLSDGDSKYSQTSHKLVQLLTTTAEQQLRHADIDTSCKDVLSC TGTSNSASANSSGGSCPSSHSSLTERHKILHRLLQEGSPSDITTLSVEPDKKDSASTSVS VTGQVQGNSSIKLELDASKKKESKDHQLLRYLLDKDEKDLRSTPNLSLDDVKVKVEKKEQ MDPCNTNPTPMTKPTPEEIKLEAQSQFTADLDQFDQLLPTLEKAAQLPGLCETDRMDGAV TSVTIKSEILPASLQSATARPTSRLNRLPELELEAIDNQFGQPGTGDQIPWTNNTVTAIN QSKSEDQCISSQLDELLCPPTTVEGRNDEKALLEQLVSFLSGKDETELAELDRALGIDKL VQGGGLDVLSERFPPQQATPPLIMEERPNLYSQPYSSPSPTANLPSPFQGMVRQKPSLGT MPVQVTPPRGAFSPGMGMQPRQTLNRPPAAPNQLRLQLQQRLQGQQQLIHQNRQAILNQF AATAPVGINMRSGMQQQITPQPPLNAQMLAQRQRELYSQQHRQRQLIQQQRAMLMRQQSF GNNLPPSSGLPVQMGNPRLPQGAPQQFPYPPNYGTNPGTPPASTSPFSQLAANPEASLAN RNSMVSRGMTGNIGGQFGTGINPQMQQNVFQYPGAGMVPQGEANFAPSLSPGSSMVPMPI PPPQSSLLQQTPPASGYQSPDMKAWQQGAIGNNNVFSQAVQNQPTPAQPGVYNNMSITVS MAGGNTNVQNMNPMMAQMQMSSLQMPGMNTVCPEQINDPALRHTGLYCNQLSSTDLLKTE ADGTQQVQQVQVFADVQCTVNLVGGDPYLNQPGPLGTQKPTSGPQTPQAQQKSLLQQLLT E >4323 bp ATGAGTGGCCTCGGGGACAGTTCATCCGACCCTGCTAACCCAGACTCACATAAGAGGAAA GGATCGCCATGTGACACACTGGCATCAAGCACGGAAAAGAGGCGCAGGGAGCAAGAAAAT AAATATTTAGAAGAACTAGCTGAGTTACTGTCTGCCAACATTAGTGACATTGACAGCTTG AGTGTAAAACCAGACAAATGCAAGATTTTGAAGAAAACAGTCGATCAGATACAGCTAATG AAGAGAATGGAACAAGAGAAATCAACAACTGATGACGATGTACAGAAATCAGACATCTCA TCAAGTAGTCAAGGAGTGATAGAAAAGGAATCCTTGGGACCCCTTCTTTTGGAGGCTTTG GATGGATTTTTCTTTGTTGTGAACTGTGAAGGGAGAATTGTATTTGTGTCAGAGAATGTA ACCAGCTACTTAGGTTACAATCAGGAGGAATTAATGAATACCAGCGTCTACAGCATACTG CACGTGGGGGATCATGCAGAATTTGTGAAGAATCTGCTACCAAAATCACTAGTAAATGGA GTTCCTTGGCCTCAAGAGGCAACACGACGAAATAGCCATACCTTTAACTGCAGGATGCTA ATTCACCCTCCAGATGAGCCAGGGACCGAGAACCAAGAAGCTTGCCAGCGTTATGAAGTA ATGCAGTGTTTCACTGTGTCACAGCCAAAATCAATTCAAGAGGATGGAGAAGATTTCCAG TCATGTCTGATTTGTATTGCACGGCGATTACCTCGGCCTCCAGCTATTACGGGTGTAGAA TCCTTTATGACCAAGCAAGATACTACAGGTAAAATCATCTCTATTGATACTAGTTCCCTG AGAGCTGCTGGCAGAACTGGTTGGGAAGATTTAGTGAGGAAGTGCATTTATGCTTTTTTC CAACCTCAGGGCAGAGAACCATCTTATGCCAGACAGCTGTTCCAAGAAGTGATGACTCGT GGCACTGCCTCCAGCCCCTCCTATAGATTCATATTGAATGATGGGACAATGCTTAGCGCC CACACCAAGTGTAAACTTTGCTACCCTCAAAGTCCAGACATGCAACCTTTCATCATGGGA ATTCATATCATCGACAGGGAGCACAGTGGGCTTTCTCCTCAAGATGACACTAATTCTGGA ATGTCAATTCCCCGAGTAAATCCCTCGGTCAATCCTAGTATCTCTCCAGCTCATGGTGTG GCTCGTTCATCCACATTGCCACCATCCAACAGCAACATGGTATCCACCAGAATAAACCGC CAGCAGAGCTCAGACCTTCATAGCAGCAGTCATAGTAATTCTAGCAACAGCCAAGGAAGT TTCGGATGCTCACCCGGAAGTCAGATTGTAGCCAATGTTGCCTTAAACCAAGGACAGGCC AGTTCACAGAGCAGTAATCCCTCTTTAAACCTCAATAATTCTCCTATGGAAGGTACAGGA ATATCCCTAGCACAGTTCATGTCTCCAAGGAGACAGGTTACTTCTGGATTGGCAACAAGG CCCAGGATGCCAAACAATTCCTTTCCTCCTAATATTTCGACATTAAGCTCTCCCGTTGGC ATGACAAGTAGTGCCTGTAATAATAATAACCGATCTTATTCAAACATCCCAGTAACATCT TTACAGGGTATGAATGAAGGACCCAATAACTCCGTTGGCTTCTCTGCCAGTTCTCCAGTC CTCAGGCAGATGAGCTCACAGAATTCACCTAGCAGATTAAATATACAACCAGCAAAAGCT GAGTCCAAAGATAACAAAGAGATTGCCTCAATTTTAAATGAAATGATTCAATCTGACAAC AGCTCTAGTGATGGCAAACCTCTGGATTCAGGGCTTCTGCATAACAATGACAGACTTTCA GATGGAGACAGTAAATACTCTCAAACCAGTCACAAACTAGTGCAGCTTTTGACAACAACT GCCGAACAGCAGTTACGGCATGCTGATATAGACACAAGCTGCAAAGATGTCCTGTCTTGC ACAGGCACTTCCAACTCTGCCTCTGCTAACTCTTCAGGAGGTTCTTGTCCCTCTTCTCAT AGCTCATTGACAGAACGGCATAAAATTCTACACCGGCTCTTACAGGAGGGTAGCCCCTCA GATATCACCACTTTGTCTGTCGAGCCTGATAAAAAGGACAGTGCATCTACTTCTGTGTCA GTGACTGGACAGGTACAAGGAAACTCCAGTATAAAACTAGAACTGGATGCTTCAAAGAAA AAAGAATCAAAAGACCATCAGCTCCTACGCTATCTTTTAGATAAAGATGAGAAAGATTTA AGATCAACTCCAAACCTGAGCCTGGATGATGTAAAGGTGAAAGTGGAAAAGAAAGAACAG ATGGATCCATGTAATACAAACCCAACCCCAATGACCAAACCCACTCCTGAGGAAATAAAA CTGGAGGCCCAGAGCCAGTTTACAGCTGACCTTGACCAGTTTGATCAGTTACTGCCCACG CTGGAGAAGGCAGCACAGTTGCCAGGCTTATGTGAGACAGACAGGATGGATGGTGCGGTC ACCAGTGTAACCATCAAATCGGAGATCCTGCCAGCTTCACTTCAGTCCGCCACTGCCAGA CCCACTTCCAGGCTAAATAGATTACCTGAGCTGGAATTGGAAGCAATTGATAACCAATTT GGACAACCAGGAACAGGCGATCAGATTCCATGGACAAATAATACAGTGACAGCTATAAAT CAGAGTAAATCAGAAGACCAGTGTATTAGCTCACAATTAGATGAGCTTCTCTGTCCACCC ACAACAGTAGAAGGGAGAAATGATGAGAAGGCTCTTCTTGAACAGCTGGTATCCTTCCTT AGTGGCAAAGATGAAACTGAGCTAGCTGAACTAGACAGAGCTCTGGGAATTGACAAACTT GTTCAGGGGGGTGGATTAGATGTATTATCAGAGAGATTTCCACCACAACAAGCAACGCCA CCTTTGATCATGGAAGAAAGACCCAACCTTTATTCCCAGCCTTACTCTTCTCCTTCTCCT ACTGCCAATCTCCCTAGCCCTTTCCAAGGCATGGTCAGGCAAAAACCTTCACTGGGGACG ATGCCTGTTCAAGTAACACCTCCCCGAGGTGCTTTTTCACCTGGCATGGGCATGCAGCCC AGGCAAACTCTAAACAGACCTCCGGCTGCACCTAACCAGCTTCGACTTCAACTACAGCAG CGATTACAGGGACAACAGCAGTTGATACACCAAAATCGGCAAGCTATCTTAAACCAGTTT GCAGCAACTGCTCCTGTTGGCATCAATATGAGATCAGGCATGCAACAGCAAATTACACCT CAGCCACCCCTGAATGCTCAAATGTTGGCACAACGTCAGCGGGAACTGTACAGTCAACAG CACCGACAGAGGCAGCTAATACAGCAGCAAAGAGCCATGCTTATGAGGCAGCAAAGCTTT GGGAACAACCTCCCTCCCTCATCTGGACTACCAGTTCAAATGGGGAACCCCCGTCTTCCT CAGGGTGCTCCACAGCAATTCCCCTATCCACCAAACTATGGTACAAATCCAGGAACCCCA CCTGCTTCTACCAGCCCGTTTTCACAACTAGCAGCAAATCCTGAAGCATCCTTGGCCAAC CGCAACAGCATGGTGAGCAGAGGCATGACAGGAAACATAGGAGGACAGTTTGGCACTGGA ATCAATCCTCAGATGCAGCAGAATGTCTTCCAGTATCCAGGAGCAGGAATGGTTCCCCAA GGTGAGGCCAACTTTGCTCCATCTCTAAGCCCTGGGAGCTCCATGGTGCCGATGCCAATC CCTCCTCCTCAGAGTTCTCTGCTCCAGCAAACTCCACCTGCCTCCGGGTATCAGTCACCA GACATGAAGGCCTGGCAGCAAGGAGCGATAGGAAACAACAATGTGTTCAGTCAAGCTGTC CAGAACCAGCCCACGCCTGCACAGCCAGGAGTATACAACAACATGAGCATCACCGTTTCC ATGGCAGGTGGAAATACGAATGTTCAGAACATGAACCCAATGATGGCCCAGATGCAGATG AGCTCTTTGCAGATGCCAGGAATGAACACTGTGTGCCCTGAGCAGATAAATGATCCCGCA CTGAGACACACAGGCCTCTACTGCAACCAGCTCTCATCCACTGACCTTCTCAAAACAGAA GCAGATGGAACCCAGGTGCAACAGGTTCAGGTGTTTGCTGACGTCCAGTGTACAGTGAAT CTGGTAGGCGGGGACCCTTACCTGAACCAGCCTGGTCCACTGGGAACTCAAAAGCCCACG TCAGGACCACAGACCCCCCAGGCCCAGCAGAAGAGCCTCCTTCAGCAGCTACTGACTGAA TAA PF00989 PAS PF00010 HLH PF07469 DUF1518 PF08815 Nuc_rec_co-act PF08832 SRC-1 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function signal transducer activity function transcription factor binding function transcription regulator activity function transcription cofactor activity function transcription coactivator activity function binding function protein binding process cellular process process cell communication process signal transduction process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription BE0000779 Vitamin D3 receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Vitamin D3 receptor Involved in transcription factor activity Nuclear hormone receptor. VDR mediates the action of vitamin D3 by controlling the expression of hormone sensitive genes VDR 12q13.11 Nucleus None 6.5 48290.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12679 GenAtlas VDR GeneCards VDR GenBank Gene Database J03258 GenBank Protein Database 340203 IUPHAR 605 Guide to Pharmacology 90 UniProtKB P11473 UniProt Accession VDR_HUMAN 1,25-dihydroxyvitamin D3 receptor VDR >Vitamin D3 receptor MEAMAASTSLPDPGDFDRNVPRICGVCGDRATGFHFNAMTCEGCKGFFRRSMKRKALFTC PFNGDCRITKDNRRHCQACRLKRCVDIGMMKEFILTDEEVQRKREMILKRKEEEALKDSL RPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSHPSRPNSRHTPSFSG DSSSSCSDHCITSSDMMDSSSFSNLDLSEEDSDDPSVTLELSQLSMLPHLADLVSYSIQK VIGFAKMIPGFRDLTSEDQIVLLKSSAIEVIMLRSNESFTMDDMSWTCGNQDYKYRVSDV TKAGHSLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLS NTLQTYIRCRHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLE VFGNEIS >1284 bp ATGGAGGCAATGGCGGCCAGCACTTCCCTGCCTGACCCTGGAGACTTTGACCGGAACGTG CCCCGGATCTGTGGGGTGTGTGGAGACCGAGCCACTGGCTTTCACTTCAATGCTATGACC TGTGAAGGCTGCAAAGGCTTCTTCAGGCGAAGCATGAAGCGGAAGGCACTATTCACCTGC CCCTTCAACGGGGACTGCCGCATCACCAAGGACAACCGACGCCACTGCCAGGCCTGCCGG CTCAAACGCTGTGTGGACATCGGCATGATGAAGGAGTTCATTCTGACAGATGAGGAAGTG CAGAGGAAGCGGGAGATGATCCTGAAGCGGAAGGAGGAGGAGGCCTTGAAGGACAGTCTG CGGCCCAAGCTGTCTGAGGAGCAGCAGCGCATCATTGCCATACTGCTGGACGCCCACCAT AAGACCTACGACCCCACCTACTCCGACTTCTGCCAGTTCCGGCCTCCAGTTCGTGTGAAT GATGGTGGAGGGAGCCATCCTTCCAGGCCCAACTCCAGACACACTCCCAGCTTCTCTGGG GACTCCTCCTCCTCCTGCTCAGATCACTGTATCACCTCTTCAGACATGATGGACTCGTCC AGCTTCTCCAATCTGGATCTGAGTGAAGAAGATTCAGATGACCCTTCTGTGACCCTAGAG CTGTCCCAGCTCTCCATGCTGCCCCACCTGGCTGACCTGGTCAGTTACAGCATCCAAAAG GTCATTGGCTTTGCTAAGATGATACCAGGATTCAGAGACCTCACCTCTGAGGACCAGATC GTACTGCTGAAGTCAAGTGCCATTGAGGTCATCATGTTGCGCTCCAATGAGTCCTTCACC ATGGACGACATGTCCTGGACCTGTGGCAACCAAGACTACAAGTACCGCGTCAGTGACGTG ACCAAAGCCGGACACAGCCTGGAGCTGATTGAGCCCCTCATCAAGTTCCAGGTGGGACTG AAGAAGCTGAACTTGCATGAGGAGGAGCATGTCCTGCTCATGGCCATCTGCATCGTCTCC CCAGATCGTCCTGGGGTGCAGGACGCCGCGCTGATTGAGGCCATCCAGGACCGCCTGTCC AACACACTGCAGACGTACATCCGCTGCCGCCACCCGCCCCCGGGCAGCCACCTGCTCTAT GCCAAGATGATCCAGAAGCTAGCCGACCTGCGCAGCCTCAATGAGGAGCACTCCAAGCAG TACCGCTGCCTCTCCTTCCAGCCTGAGTGCAGCATGAAGCTAACGCCCCTTGTGCTCGAA GTGTTTGGCAATGAGATCTCCTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding function steroid hormone receptor activity process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(1R,3S,5S,8R)-8-HYDROXY-2-OXABICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID	" experimental This compound belongs to the pyran carboxylic acids. These are compounds containing a pyran ring which bears a carboxylic acid group. Pyran Carboxylic Acids Organic Compounds Heterocyclic Compounds Pyrans Pyran Carboxylic Acids and Derivatives Oxanes Dicarboxylic Acids and Derivatives Secondary Alcohols Polyols Enolates Ethers Polyamines Carboxylic Acids dicarboxylic acid derivative oxane secondary alcohol polyol enolate carboxylic acid ether carboxylic acid derivative polyamine alcohol logP -0.14 ALOGPS logS -0.47 ALOGPS Water Solubility 7.81e+01 g/l ALOGPS logP -0.36 ChemAxon IUPAC Name (1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid ChemAxon Traditional IUPAC Name (1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid ChemAxon Molecular Weight 228.1987 ChemAxon Monoisotopic Weight 228.063388116 ChemAxon SMILES [H][C@@]1(O)C=C[C@]2(C[C@]([H])(O[C@]1([H])C2)C(O)=O)C(O)=O ChemAxon Molecular Formula C10H12O6 ChemAxon InChI InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1 ChemAxon InChIKey InChIKey=KRZHNRULRHECRF-JQCUSGDOSA-N ChemAxon Polar Surface Area (PSA) 104.06 ChemAxon Refractivity 51.19 ChemAxon Polarizability 20.32 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.31 ChemAxon pKa (strongest basic) -3.3 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 445314 PubChem Substance 99445121 ChemSpider 392988 PDB TSO BE0004364 Intracellular chorismate mutase Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Intracellular chorismate mutase Amino acid transport and metabolism Rv0948c None 6.97 11770.5 Mycobacterium tuberculosis GenBank Gene Database BX842575 GenBank Protein Database 2078076 UniProtKB P64767 UniProt Accession CHMU_MYCTU >Uncharacterized protein Rv0948c/MT0975 MRPEPPHHENAELAAMNLEMLESQPVPEIDTLREEIDRLDAEILALVKRRAEVSKAIGKA RMASGGTRLVHSREMKVIERYSELGPDGKDLAILLLRLGRGRLGH >1113 bp TTGAAACTCAACCGATTTGGTGCCGCCGTAGGTGTCCTGGCTGCGGGTGCGCTGGTGTTG TCCGCGTGTGGTAACGACGACAATGTGACCGGGGGAGGTGCAACCACTGGCCAGGCGTCG GCGAAGGTCGATTGCGGGGGGAAGAAGACACTCAAAGCCAGTGGGTCGACGGCGCAGGCC AACGCGATGACCCGCTTTGTCAACGTGTTCGAGCAGGCCTGCCCCGGCCAAACCCTGAAC TACACGGCCAATGGTTCGGGCGCTGGAATCAGCGAATTTAATGGCAACCAAACCGATTTC GGTGGCTCAGATGTACCCCTGAGCAAGGACGAGGCCGCAGCGGCGCAGCGGCGTTGCGGC TCGCCGGCGTGGAATCTGCCGGTGGTGTTCGGCCCGATCGCGGTTACCTACAACCTCAAC AGCGTTTCCTCGCTAAATTTGGACGGCCCCACGTTGGCGAAGATCTTCAACGGCTCCATT ACGCAGTGGAACAATCCCGCGATCCAGGCGCTGAACCGCGACTTCACGCTGCCAGGTGAG CGGATTCACGTGGTGTTCCGCAGCGATGAGTCGGGGACCACGGACAACTTCCAGAGGTAC CTGCAGGCCGCGTCCAACGGTGCGTGGGGTAAGGGCGCTGGAAAGTCGTTCCAAGGCGGC GTCGGTGAGGGCGCGCGGGGTAACGATGGCACGTCAGCGGCCGCGAAGAACACCCCGGGG TCGATCACCTACAACGAGTGGTCGTTCGCCCAGGCGCAGCACCTGACCATGGCCAACATC GTCACTTCGGCTGGTGGGGACCCGGTGGCGATTACTATCGACTCGGTCGGCCAGACGATC GCCGGGGCCACCATCTCCGGGGTGGGCAACGACCTGGTGCTCGACACGGACTCGTTCTAC CGGCCGAAGCGTCCCGGCTCCTATCCGATCGTGTTAGCGACATACGAAATCGTTTGCTCG AAGTATCCCGACTCGCAGGTTGGCACGGCTGTGAAGGCGTTCCTGCAGAGCACTATCGGC GCCGGTCAAAGCGGCCTGGGGGACAACGGATACATCCCAATTCCGGACGAGTTCAAATCG AGGCTGTCGACTGCGGTCAACGCGATCGCCTGA PF01817 CM_2 function intramolecular transferase activity function chorismate mutase activity function catalytic activity function isomerase activity process aromatic amino acid family biosynthesis process physiological process process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process amino acid biosynthesis BE0004365 Phospho-2-dehydro-3-deoxyheptonate aldolase AroG Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phospho-2-dehydro-3-deoxyheptonate aldolase AroG aroG Mycobacterium tuberculosis UniProtKB O53512 UniProt Accession AROG_MYCTU "
drug:(1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID	" experimental This compound belongs to the isoindoles. These are heteropolycyclic compounds whose structure contain isoindole, a benzo-fused pyrrole. Isoindoles Organic Compounds Heterocyclic Compounds Isoindoles and Derivatives Isoindoles Pyrroline Carboxylic Acids Enals Enolates Ethers Enamines Polyamines Carboxylic Acids pyrroline carboxylic acid pyrroline carboxylic acid or derivative pyrroline alpha,beta-unsaturated aldehyde enal carboxylic acid derivative enolate polyamine ether enamine carboxylic acid organonitrogen compound aldehyde logP 1.65 ALOGPS logS -2.3 ALOGPS Water Solubility 1.34e+00 g/l ALOGPS logP 0.62 ChemAxon IUPAC Name (1R,4S,7aS)-4-methoxy-1-[(2E)-1-oxobut-2-en-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid ChemAxon Traditional IUPAC Name (3R,3aS,7S)-7-methoxy-3-[(2E)-1-oxobut-2-en-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid ChemAxon Molecular Weight 265.305 ChemAxon Monoisotopic Weight 265.131408101 ChemAxon SMILES [H][C@]1(NC(C(O)=O)=C2[C@]1([H])CCC[C@]2([H])OC)C(=C/C)\C=O ChemAxon Molecular Formula C14H19NO4 ChemAxon InChI InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1 ChemAxon InChIKey InChIKey=ZYKSDPVHVMSKIL-IIHMJNQGSA-N ChemAxon Polar Surface Area (PSA) 75.63 ChemAxon Refractivity 71.63 ChemAxon Polarizability 27.69 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.27 ChemAxon pKa (strongest basic) 0.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937125 PubChem Substance 99444581 PDB LK7 BE0001430 Beta-lactamase Enterobacter cloacae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 8.67 41302.0 Enterobacter cloacae GenBank Gene Database X07274 GenBank Protein Database 42261 UniProtKB P05364 UniProt Accession AMPC_ENTCL Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHY YTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQ WQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGA LAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQA YGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEA NTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLA NTSYPNPARVEAAYHILEALQ >1146 bp ATGATGAGAAAATCCCTTTGCTGCGCCCTGCTGCTCGGCATCTCTTGCTCTGCTCTCGCC ACGCCAGTGTCAGAAAAACAGCTGGCGGAGGTGGTCGCGAATACGATTACCCCGCTGATG AAAGCCCAGTCTGTTCCAGGCATGGCGGTGGCCGTTATTTATCAGGGAAAACCGCACTAT TACACATTTGGCAAGGCCGATATCGCGGCGAATAAACCCGTTACGCCTCAGACCCTGTTC GAGCTGGGTTCTATAAGTAAAACCTTCACCGGCGTTTTAGGTGGGGATGCCATTGCTCGC GGTGAAATTTCGCTGGACGATGCGGTGACCAGATACTGGCCACAGCTGACGGGCAAGCAG TGGCAGGGTATTCGTATGCTGGATCTCGCCACCTACACCGCTGGCGGCCTGCCGCTACAG GTACCGGATGAGGTCACGGATAACGCCTCCCTGCTGCGCTTTTATCAAAACTGGCAGCCG CAGTGGAAGCCTGGCACAACGCGTCTTTACGCCAACGCCAGCATCGGTCTTTTTGGTGCG CTGGCGGTCAAACCTTCTGGCATGCCCTATGAGCAGGCCATGACGACGCGGGTCCTTAAG CCGCTCAAGCTGGACCATACCTGGATTAACGTGCCGAAAGCGGAAGAGGCGCATTACGCC TGGGGCTATCGTGACGGTAAAGCGGTGCGCGTTTCGCCGGGTATGCTGGATGCACAAGCC TATGGCGTGAAAACCAACGTGCAGGATATGGCGAACTGGGTCATGGCAAACATGGCGCCG GAGAACGTTGCTGATGCCTCACTTAAGCAGGGCATCGCGCTGGCGCAGTCGCGCTACTGG CGTATCGGGTCAATGTATCAGGGTCTGGGCTGGGAGATGCTCAACTGGCCCGTGGAGGCC AACACGGTGGTCGAGGGCAGCGACAGTAAGGTAGCACTGGCGCCGTTGCCCGTGGCAGAA GTGAATCCACCGGCTCCCCCGGTCAAAGCGTCCTGGGTCCATAAAACGGGCTCTACTGGC GGGTTTGGCAGCTACGTGGCCTTTATTCCTGAAAAGCAGATCGGTATTGTGATGCTCGCG AATACAAGCTATCCGAACCCGGCACGCGTTGAGGCGGCATACCATATCCTCGAGGCGCTA CAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic "
drug:(1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL	" experimental This compound belongs to the phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Phenanthrenes and Derivatives Organic Compounds Benzenoids Phenanthrenes and Derivatives Tetralins Naphthalenes Benzene and Substituted Derivatives Secondary Alcohols 1,2-Diols Polyamines naphthalene tetralin benzene polyol 1,2-diol secondary alcohol polyamine alcohol logP 1.95 ALOGPS logS -3.6 ALOGPS Water Solubility 6.74e-02 g/l ALOGPS logP 2.02 ChemAxon IUPAC Name (4R,5R,6R)-tetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,7,9,11,13,15,17-heptaene-4,5,6-triol ChemAxon Traditional IUPAC Name (4R,5R,6R)-tetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,7,9,11,13,15,17-heptaene-4,5,6-triol ChemAxon Molecular Weight 280.3178 ChemAxon Monoisotopic Weight 280.109944378 ChemAxon SMILES [H][C@@]1(O)CC2=C(C=CC3=C2C2=C(C=CC=C2)C=C3)[C@@]([H])(O)[C@]1([H])O ChemAxon Molecular Formula C18H16O3 ChemAxon InChI InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m1/s1 ChemAxon InChIKey InChIKey=WCUHTHVUZQCBTI-KBAYOESNSA-N ChemAxon Polar Surface Area (PSA) 60.69 ChemAxon Refractivity 80.68 ChemAxon Polarizability 30.35 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.88 ChemAxon pKa (strongest basic) -3.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5287834 PubChem Substance 99443950 ChemSpider 4450129 PDB BPI BE0000113 DNA polymerase beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown DNA polymerase beta Replication, recombination and repair Repair polymerase. Conducts "gap-filling" DNA synthesis in a stepwise distributive fashion rather than in a processive fashion as for other DNA polymerases. Has a 5'-deoxyribose-5- phosphate lyase (dRP lyase) activity POLB 8p11.2 Nucleus None 9.41 38047.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9174 GenAtlas POLB GeneCards POLB GenBank Gene Database L11607 GenBank Protein Database 292397 UniProtKB P06746 UniProt Accession DPOLB_HUMAN EC 2.7.7.7 EC 4.2.99.- >DNA polymerase beta SKRKAPQETLNGGITDMLTELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEAKK LPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVSGIGPSAARKFVDEGIKT LEDLRKNEDKLNHHQRIGLKYFGDFEKRIPREEMLQMQDIVLNEVKKVDSEYIATVCGSF RRGAESSGDMDVLLTHPSFTSESTKQPKLLHQVVEQLQKVHFITDTLSKGETKFMGVCQL PSKNDEKEYPHRRIDIRLIPKDQYYCGVLYFTGSDIFNKNMRAHALEKGFTINEYTIRPL GVTGVAGEPLPVDSEKDIFDYIQWKYREPKDRSE >1008 bp ATGAGCAAACGGAAGGCGCCGCAGGAGACTCTCAACGGGGGAATCACCGACATGCTCACA GAACTCGCAAACTTTGAGAAGAACGTGAGCCAAGCTATCCACAAGTACAATGCTTACAGA AAAGCAGCATCTGTTATAGCAAAATACCCACACAAAATAAAGAGTGGAGCTGAAGCTAAG AAATTGCCTGGAGTAGGAACAAAAATTGCTGAAAAGATTGATGAGTTTTTAGCAACTGGA AAATTACGTAAACTGGAAAAGATTCGGCAGGATGATACGAGTTCATCCATCAATTTCCTG ACTCGAGTTAGTGGCATTGGTCCATCTGCTGCAAGGAAGTTTGTAGATGAAGGAATTAAA ACACTAGAAGATCTCAGAAAAAATGAAGATAAATTGAACCATCATCAGCGAATTGGGCTG AAATATTTTGGGGACTTTGAAAAAAGAATTCCTCGTGAAGAGATGTTACAAATGCAAGAT ATTGTACTAAATGAAGTTAAAAAAGTGGATTCTGAATACATTGCTACAGTCTGTGGCAGT TTCAGAAGAGGTGCAGAGTCCAGTGGTGACATGGATGTTCTCCTGACCCATCCCAGCTTC ACTTCAGAATCAACCAAACAGCCAAAACTGTTACATCAGGTTGTGGAGCAGTTACAAAAG GTTCATTTTATCACAGATACCCTGTCAAAGGGTGAGACAAAGTTCATGGGTGTTTGCCAG CTTCCCAGTAAAAATGATGAAAAAGAATATCCACACAGAAGAATTGATATCAGGTTGATA CCCAAAGATCAGTATTACTGTGGTGTTCTCTATTTCACTGGGAGTGATATTTTCAATAAG AATATGAGGGCTCATGCCCTAGAAAAGGGTTTCACAATCAATGAGTACACCATCCGTCCC TTGGGAGTCACTGGAGTTGCAGGAGAACCCCTGCCAGTGGATAGTGAAAAAGACATCTTT GATTACATCCAGTGGAAATACCGGGAACCCAAGGACCGGAGCGAATGA component cell component intracellular function DNA-directed DNA polymerase activity function transferase activity, transferring phosphorus-containing groups function nucleic acid binding function binding function DNA binding function catalytic activity function beta DNA polymerase activity function nucleotidyltransferase activity function transferase activity process DNA repair process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process process DNA replication process DNA metabolism process metabolism process cellular metabolism "
drug:(1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE	" experimental This compound belongs to the tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the thrid position by an ethanamine. Tryptamines and Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Tryptamines and Derivatives Bipyridines and Oligopyridines Naphthyridines Indoles Alkyl Aryl Ethers Substituted Pyrroles Benzene and Substituted Derivatives Polyamines Monoalkylamines naphthyridine indole alkyl aryl ether pyridine benzene substituted pyrrole pyrrole ether polyamine primary amine primary aliphatic amine amine organonitrogen compound logP 3.08 ALOGPS logS -5.1 ALOGPS Water Solubility 2.97e-03 g/l ALOGPS logP 2.95 ChemAxon IUPAC Name 5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-2-(pyridin-4-yl)-1,7-naphthyridine ChemAxon Traditional IUPAC Name 5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-2-(pyridin-4-yl)-1,7-naphthyridine ChemAxon Molecular Weight 395.4564 ChemAxon Monoisotopic Weight 395.174610319 ChemAxon SMILES [H][C@@](N)(COC1=C2C=CC(=NC2=CN=C1)C1=CC=NC=C1)CC1=CNC2=C1C=CC=C2 ChemAxon Molecular Formula C24H21N5O ChemAxon InChI InChI=1S/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/t18-/m0/s1 ChemAxon InChIKey InChIKey=DQIXTEDFNFZMCM-SFHVURJKSA-N ChemAxon Polar Surface Area (PSA) 89.71 ChemAxon Refractivity 114.97 ChemAxon Polarizability 43.41 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 17.11 ChemAxon pKa (strongest basic) 9.24 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 6914614 PubChem Substance 99443675 ChemSpider 5290494 PDB 6EA BE0003762 cAMP-dependent protein kinase inhibitor alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase inhibitor alpha Involved in cAMP-dependent protein kinase inhibitor act Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains PKIA 8q21.12 None 4.18 7988.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9017 GeneCards PKIA GenBank Gene Database S76965 GenBank Protein Database 243494 UniProtKB P61925 UniProt Accession IPKA_HUMAN cAMP-dependent protein kinase inhibitor, muscle/brain isoform PKI-alpha >cAMP-dependent protein kinase inhibitor alpha MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKTEGEEDAQRSS TEQSGEAQGEAAKSES >231 bp ATGACTGATGTGGAAACTACATATGCAGATTTTATTGCTTCAGGAAGAACAGGTAGAAGA AATGCAATACATGATATCCTGGTTTCCTCTGCAAGTGGCAACAGCAATGAATTAGCCTTG AAATTAGCAGGTCTTGATATCAACAAGACAGAAGGTGAAGAAGATGCACAACGAAGTTCT ACAGAACAAAGTGGGGAAGCCCAGGGAGAAGCAGCAAAATCTGAAAGCTAA PF02827 PKI function enzyme inhibitor activity function kinase inhibitor activity function protein kinase inhibitor activity function cAMP-dependent protein kinase inhibitor activity function enzyme regulator activity process regulation of enzyme activity process regulation of transferase activity process regulation of kinase activity process regulation of protein kinase activity process negative regulation of protein kinase activity process regulation of biological process BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate	" experimental This compound belongs to the isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Isoquinolones and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Isoquinolones and Derivatives Anilides Benzyloxycarbonyls Benzylethers Chlorobenzenes Aryl Chlorides N-unsubstituted Carboxylic Acid Imides Secondary Carboxylic Acid Amides Ketones Carboxylic Acid Esters Enolates Carboxylic Acids Polyamines Dialkyl Ethers Organochlorides benzylether chlorobenzene aryl halide benzene aryl chloride carboxylic acid imide, n-unsubstituted carboxylic acid imide carboxamide group ketone secondary carboxylic acid amide carboxylic acid ester dialkyl ether ether polyamine carboxylic acid derivative carboxylic acid enolate amine organohalogen carbonyl group organonitrogen compound organochloride logP 2.5 ALOGPS logS -5.1 ALOGPS Water Solubility 3.30e-03 g/l ALOGPS logP 2.61 ChemAxon IUPAC Name (S)-(3-chlorophenyl)[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate ChemAxon Traditional IUPAC Name (S)-(3-chlorophenyl)[(1,3,4-trioxo-2H-isoquinolin-5-yl)carbamoyl]methyl acetate ChemAxon Molecular Weight 400.769 ChemAxon Monoisotopic Weight 400.046213865 ChemAxon SMILES [H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC(Cl)=C1 ChemAxon Molecular Formula C19H13ClN2O6 ChemAxon InChI InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1 ChemAxon InChIKey InChIKey=OVSAMUIBGQSLDC-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 118.64 ChemAxon Refractivity 99.14 ChemAxon Polarizability 37.08 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 5.51 ChemAxon pKa (strongest basic) -7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937155 PubChem Substance 99444969 PDB RXC BE0001162 Caspase-3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Caspase-3 Involved in caspase activity Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' bond. Cleaves and activates sterol regulatory element binding proteins (SREBPs) between the basic helix-loop- helix leucine zipper domain and the membrane attachment domain. Cleaves and activates caspase-6, -7 and -9. Involved in the cleavage of huntingtin CASP3 4q34 Cytoplasm None 6.51 31608.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1504 GenAtlas CASP3 GeneCards CASP3 GenBank Gene Database U13737 GenBank Protein Database 561666 UniProtKB P42574 UniProt Accession CASP3_HUMAN Apopain CASP-3 Caspase-3 precursor CPP-32 Cysteine protease CPP32 EC 3.4.22.56 SCA-1 SREBP cleavage activity 1 Yama protein >Caspase-3 precursor MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTG MTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLS HGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDD DMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVN RKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH >834 bp ATGGAGAACACTGAAAACTCAGTGGATTCAAAATCCATTAAAAATTTGGAACCAAAGATC ATACATGGAAGCGAATCAATGGACTCTGGAATATCCCTGGACAACAGTTATAAAATGGAT TATCCTGAGATGGGTTTATGTATAATAATTAATAATAAGAATTTTCATAAAAGCACTGGA ATGACATCTCGGTCTGGTACAGATGTCGATGCAGCAAACCTCAGGGAAACATTCAGAAAC TTGAAATATGAAGTCAGGAATAAAAATGATCTTACACGTGAAGAAATTGTGGAATTGATG CGTGATGTTTCTAAAGAAGATCACAGCAAAAGGAGCAGTTTTGTTTGTGTGCTTCTGAGC CATGGTGAAGAAGGAATAATTTTTGGAACAAATGGACCTGTTGACCTGAAAAAAATAACA AACTTTTTCAGAGGGGATCGTTGTAGAAGTCTAACTGGAAAACCCAAACTTTTCATTATT CAGGCCTGCCGTGGTACAGAACTGGACTGTGGCATTGAGACAGACAGTGGTGTTGATGAT GACATGGCGTGTCATAAAATACCAGTGGATGCCGACTTCTTGTATGCATACTCCACAGCA CCTGGTTATTATTCTTGGCGAAATTCAAAGGATGGCTCCTGGTTCATCCAGTCGCTTTGT GCCATGCTGAAACAGTATGCCGACAAGCTTGAATTTATGCACATTCTTACCCGGGTTAAC CGAAAGGTGGCAACAGAATTTGAGTCCTTTTCCTTTGACGCTACTTTTCATGCAAAGAAA CAGATTCCATGTATTGTTTCCATGCTCACAAAAGAACTCTATTTTTATCACTAA PF00656 Peptidase_C14 function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function caspase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:(1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE	" experimental This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Alkyl Aryl Ethers Phosphonic Acid Esters Polyamines alkyl aryl ether phosphonic acid ester phosphonic acid derivative ether polyamine logP 2.24 ALOGPS logS -2.5 ALOGPS Water Solubility 8.22e-01 g/l ALOGPS logP 2.82 ChemAxon IUPAC Name (R)-((2S)-1-phenoxybutan-2-yl chloro(methyl)phosphinate) ChemAxon Traditional IUPAC Name (R)-((2S)-1-phenoxybutan-2-yl chloro(methyl)phosphinate) ChemAxon Molecular Weight 262.67 ChemAxon Monoisotopic Weight 262.052558597 ChemAxon SMILES [H][C@](CC)(COC1=CC=CC=C1)O[P@](C)(Cl)=O ChemAxon Molecular Formula C11H16ClO3P ChemAxon InChI InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16+/m0/s1 ChemAxon InChIKey InChIKey=YEIXDWIEYXZUBR-MGPLVRAMSA-N ChemAxon Polar Surface Area (PSA) 35.53 ChemAxon Refractivity 64.73 ChemAxon Polarizability 25.59 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937149 PubChem Substance 99444890 PDB POT BE0003764 Lipase Burkholderia cepacia # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lipase Involved in calcium ion binding Catalyzes the hydrolysis of triglycerides lipA None 6.71 37493.9 Burkholderia cepacia GeneCards lipA GenBank Gene Database M58494 GenBank Protein Database 557867 UniProtKB P22088 UniProt Accession LIP_BURCE Triacylglycerol lipase >Lipase MARTMRSRVVAGAVACAMSIAPFAGTTAVMTLATTHAAMAATAPAAGYAATRYPIILVHG LSGTDKYAGVLEYWYGIQEDLQQNGATVYVANLSGFQSDDGPNGRGEQLLAYVKTVLAAT GATKVNLVGHSQGGLSSRYVAAVAPDLVASVTTIGTPHRGSEFADFVQDVLAYDPTGLSS SVIAAFVNVFGILTSSSHNTNQDALAALQTLTTARAATYNQNYPSAGLGAPGSCQTGAPT ETVGGNTHLLYSWAGTAIQPTLSVFGVTGATDTSTLPLVDPANVLDLSTLALFGTGTVMI NRGSGQNDGLVSKCSALYGKVLSTSYKWNHLDEINQLLGVRGAYAEDPVAVIRTHANRLK LAGV >1095 bp ATGGCCAGGACGATGCGTTCCAGGGTGGTGGCAGGGGCAGTGGCATGCGCGATGAGCATC GCGCCGTTCGCGGGGACGACCGCGGTGATGACGCTCGCGACGACGCACGCGGCAATGGCG GCCACCGCGCCCGCCGCTGGCTACGCGGCGACGCGTTACCCGATCATCCTCGTGCACGGG CTCTCGGGTACCGACAAGTACGCCGGCGTGCTCGAGTATTGGTACGGCATCCAGGAGGAC CTGCAACAGAACGGTGCGACCGTCTACGTCGCGAACCTGTCGGGTTTCCAGAGCGACGAC GGCCCGAACGGGCGCGGCGAACAGTTGCTCGCTTACGTGAAGACGGTGCTCGCGGCGACG GGGGCGACCAAGGTCAATCTCGTCGGTCACAGCCAGGGCGGCCTCTCGTCGCGCTATGTT GCTGCCGTCGCGCCCGATCTCGTTGCGTCGGTGACGACGATCGGCACGCCGCATCGCGGC TCCGAATTCGCCGACTTCGTGCAGGACGTGCTCGCGTACGATCCGACCGGGCTTTCGTCA TCGGTGATCGCCGCGTTCGTCAATGTGTTCGGGATCCTGACGAGCAGCAGCCACAACACC AACCAGGACGCGCTCGCCGCACTGCAGACGCTGACCACCGCACGGGCCGCCACGTACAAC CAGAACTATCCGAGCGCGGGCCTGGGTGCGCCGGGCAGTTGCCAGACCGGTGCGCCGACC GAAACCGTCGGCGGCAACACGCACCTGCTGTATTCGTGGGCCGGCACGGCGATCCAGCCG ACGCTCTCCGTGTTCGGCGTCACGGGCGCGACGGACACGAGCACCCTTCCGCTCGTCGAT CCGGCGAACGTGCTCGACCTGTCGACGCTCGCGCTGTTCGGCACCGGCACGGTGATGATC AACCGCGGCTCCGGGCAGAACGACGGGCTCGTGTCGAAGTGCAGTGCGCTGTACGGCAAG GTGCTGAGCACGAGCTACAAGTGGAACCACCTCGACGAGATCAACCAGCTGCTCGGCGTG CGCGGCGCGTATGCGGAAGATCCCGTCGCGGTGATCCGCACGCATGCGAACCGGCTGAAG CTGGCGGGCGTGTAA PF00561 Abhydrolase_1 function catalytic activity "
drug:(1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL	" experimental This compound belongs to the tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the thrid position by an ethanamine. Tryptamines and Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Tryptamines and Derivatives Indoles Substituted Pyrroles Benzene and Substituted Derivatives Hemiaminals Polyamines Monoalkylamines indole benzene substituted pyrrole pyrrole hemiaminal polyamine amine primary amine primary aliphatic amine organonitrogen compound logP 0.72 ALOGPS logS -1.5 ALOGPS Water Solubility 5.89e+00 g/l ALOGPS logP 0.89 ChemAxon IUPAC Name (1S)-1-amino-2-(1H-indol-3-yl)ethan-1-ol ChemAxon Traditional IUPAC Name (1S)-1-amino-2-(1H-indol-3-yl)ethanol ChemAxon Molecular Weight 176.2151 ChemAxon Monoisotopic Weight 176.094963016 ChemAxon SMILES [H][C@](N)(O)CC1=CNC2=CC=CC=C12 ChemAxon Molecular Formula C10H12N2O ChemAxon InChI InChI=1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1 ChemAxon InChIKey InChIKey=WNWJSYYPDDQIQV-JTQLQIEISA-N ChemAxon Polar Surface Area (PSA) 62.04 ChemAxon Refractivity 51.51 ChemAxon Polarizability 18.93 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 14.15 ChemAxon pKa (strongest basic) 8.92 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 20846113 PubChem Substance 99445120 ChemSpider 20163058 PDB TSC BE0004362 Aralkylamine dehydrogenase light chain Alcaligenes faecalis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aralkylamine dehydrogenase light chain Involved in aralkylamine dehydrogenase activity Oxidizes primary aromatic amines and, more slowly, some long-chain aliphatic amines, but not methylamine or ethylamine. Uses azurin as an electron acceptor to transfer electrons from the reduced tryptophylquinone cofactor aauA Periplasm None 7.35 19651.9 Alcaligenes faecalis GeneCards aauA GenBank Gene Database AF302652 UniProtKB P84887 UniProt Accession AAUA_ALCFA AADH Aromatic amine dehydrogenase >Aralkylamine dehydrogenase light chain MRWLDKFGESLSRSVAHKTSRRSVLRSVGKLMVGSAFVLPVLPVARAAGGGGSSSGADHI SLNPDLANEDEVNSCDYWRHCAVDGFLCSCCGGTTTTCPPGSTPSPISWIGTCHNPHDGK DYLISYHDCCGKTACGRCQCNTQTRERPGYEFFLHNDVNWCMANENSTFHCTTSVLVGLA KN PF02975 Me-amine-dh_L BE0004363 Aralkylamine dehydrogenase heavy chain Alcaligenes faecalis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aralkylamine dehydrogenase heavy chain Involved in amine dehydrogenase activity Oxidizes primary aromatic amines and, more slowly, some long-chain aliphatic amines, but not methylamine or ethylamine. Uses azurin as an electron acceptor to transfer electrons from the reduced tryptophylquinone cofactor aauB Periplasm None 7.36 42924.6 Alcaligenes faecalis GeneCards aauB GenBank Gene Database AF302652 UniProtKB P84888 UniProt Accession AAUB_ALCFA AADH Aromatic amine dehydrogenase >Aralkylamine dehydrogenase heavy chain MKSKFKLTTAAAMLGLMVLAGGAQAQDKPREVLTGGHSVSAPQENRIYVMDSVFMHLTES RVHVYDYTNGKFLGMVPTAFNGHVQVSNDGKKIYTMTTYHERITRGKRSDVVEVWDADKL TFEKEISLPPKRVQGLNYDGLFRQTTDGKFIVLQNASPATSIGIVDVAKGDYVEDVTAAA GCWSVIPQPNRPRSFMTICGDGGLLTINLGEDGKVASQSRSKQMFSVKDDPIFIAPALDK DKAHFVSYYGNVYSADFSGDEVKVDGPWSLLNDEDKAKNWVPGGYNLVGLHRASGRMYVF MHPDGKEGTHKFPAAEIWVMDTKTKQRVARIPGRDALSMTIDQQRNLMLTLDGGNVNVYD ISQPEPKLLRTIEGAAEASLQVQFHPVGGV PF06433 Me-amine-dh_H component cell component periplasmic space function oxidoreductase activity function oxidoreductase activity, acting on the CH-NH2 group of donors function amine dehydrogenase activity function catalytic activity process metabolism process nitrogen compound metabolism process amine metabolism process methylamine metabolism process physiological process "
drug:(1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Phenylpyrrolines Fluorobenzenes Aryl Fluorides Tertiary Carboxylic Acid Amides Pyrroles Tertiary Amines Enolates Polyamines Carboxylic Acids Monoalkylamines Organofluorides fluorobenzene aryl halide aryl fluoride benzene tertiary carboxylic acid amide pyrrole pyrroline carboxamide group tertiary amine enolate polyamine carboxylic acid amine organohalogen primary aliphatic amine organofluoride primary amine organonitrogen compound logP 3.04 ALOGPS logS -4.6 ALOGPS Water Solubility 8.84e-03 g/l ALOGPS logP 3.43 ChemAxon IUPAC Name (2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one ChemAxon Traditional IUPAC Name (2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone ChemAxon Molecular Weight 354.3931 ChemAxon Monoisotopic Weight 354.154369682 ChemAxon SMILES [H][C@](N)(C1CC1)C(=O)N1CC(=C[C@@]1([H])C1=CC=CC=C1)C1=CC(F)=CC=C1F ChemAxon Molecular Formula C21H20F2N2O ChemAxon InChI InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1 ChemAxon InChIKey InChIKey=VCOUEHUEFUDZIS-PMACEKPBSA-N ChemAxon Polar Surface Area (PSA) 46.33 ChemAxon Refractivity 96.75 ChemAxon Polarizability 36.48 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.49 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6102824 PubChem Substance 99444715 ChemSpider 4810325 PDB N4T BE0001852 Kinesin-like protein KIF11 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Kinesin-like protein KIF11 Replication, recombination and repair Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays KIF11 10q24.1 None 5.36 119160.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6388 GenAtlas KIF11 GeneCards KIF11 GenBank Gene Database X85137 GenBank Protein Database 1155084 UniProtKB P52732 UniProt Accession KIF11_HUMAN Kinesin-like protein 1 Kinesin-like spindle protein HKSP Kinesin-related motor protein Eg5 Thyroid receptor-interacting protein 5 TRIP-5 >Kinesin-like protein KIF11 MASQPNSSAKKKEEKGKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADK SSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERS PNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSE RLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFS VTIHMKETTIDGEELVKIGKLNLVDLAGSENIGRSGAVDKRAREAGNINQSLLTLGRVIT ALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNIL NKPEVNQKLTKKALIKEYTEEIERLKRDLAAAREKNGVYISEENFRVMSGKLTVQEEQIV ELIEKIGAVEEELNRVTELFMDNKNELDQCKSDLQNKTQELETTQKHLQETKLQLVKEEY ITSALESTEEKLHDAASKLLNTVEETTKDVSGLHSKLDRKKAVDQHNAEAQDIFGKNLNS LFNNMEELIKDGSSKQKAMLEVHKTLFGNLLSSSVSALDTITTVALGSLTSIPENVSTHV SQIFNMILKEQSLAAESKTVLQELINVLKTDLLSSLEMILSPTVVSILKINSQLKHIFKT SLTVADKIEDQKKELDGFLSILCNNLHELQENTICSLVESQKQCGNLTEDLKTIKQTHSQ ELCKLMNLWTERFCALEEKCENIQKPLSSVQENIQQKSKDIVNKMTFHSQKFCADSDGFS QELRNFNQEGTKLVEESVKHSDKLNGNLEKISQETEQRCESLNTRTVYFSEQWVSSLNER EQELHNLLEVVSQCCEASSSDITEKSDGRKAAHEKQHNIFLDQMTIDEDKLIAQNLELNE TIKIGLTKLNCFLEQDLKLDIPTGTTPQRKSYLYPSTLVRTEPREHLLDQLKRKQPELLM MLNCSENNKEETIPDVDVEEAVLGQYTEEPLSQEPSVDAGVDCSSIGGVPFFQHKKSHGK DKENRGINTLERSKVEETTEHLVTKSRLPLRAQINL >3174 bp ATGGCGTCGCAGCCAAATTCGTCTGCGAAGAAGAAAGAGGAGAAGGGGAAGAACATCCAG GTGGTGGTGAGATGCAGACCATTTAATTTGGCAGAGCGGAAAGCTAGCGCCCATTCAATA GTAGAATGTGATCCTGTACGAAAAGAAGTTAGTGTACGAACTGGAGGATTGGCTGACAAG AGCTCAAGGAAAACATACACTTTTGATATGGTGTTTGGAGCATCTACTAAACAGATTGAT GTTTACCGAAGTGTTGTTTGTCCAATTCTGGATGAAGTTATTATGGGCTATAATTGCACT ATCTTTGCGTATGGCCAAACTGGCACTGGAAAAACTTTTACAATGGAAGGTGAAAGGTCA CCTAATGAAGAGTATACCTGGGAAGAGGATCCCTTGGCTGGTATAATTCCACGTACCCTT CATCAAATTTTTGAGAAACTTACTGATAATGGTACTGAATTTTCAGTCAAAGTGTCTCTG TTGGAGATCTATAATGAAGAGCTTTTTGATCTTCTTAATCCATCATCTGATGTTTCTGAG AGACTACAGATGTTTGATGATCCCCGTAACAAGAGAGGAGTGATAATTAAAGGTTTAGAA GAAATTACAGTACACAACAAGGATGAAGTCTATCAAATTTTAGAAAAGGGGGCAGCAAAA AGGACAACTGCAGCTACTCTGATGAATGCATACTCTAGTCGTTCCCACTCAGTTTTCTCT GTTACAATACATATGAAAGAAACTACGATTGATGGAGAAGAGCTTGTTAAAATCGGAAAG TTGAACTTGGTTGATCTTGCAGGAAGTGAAAACATTGGCCGTTCTGGAGCTGTTGATAAG AGAGCTCGGGAAGCTGGAAATATAAATCAATCCCTGTTGACTTTGGGAAGGGTCATTACT GCCCTTGTAGAAAGAACACCTCATGTTCCTTATCGAGAATCTAAACTAACTAGAATCCTC CAGGATTCTCTTGGAGGGCGTACAAGAACATCTATAATTGCAACAATTTCTCCTGCATCT CTCAATCTTGAGGAAACTCTGAGTACATTGGAATATGCTCATAGAGCAAAGAACATATTG AATAAGCCTGAAGTGAATCAGAAACTCACCAAAAAAGCTCTTATTAAGGAGTATACGGAG GAGATAGAACGTTTAAAACGAGATCTTGCTGCAGCCCGTGAGAAAAATGGAGTGTATATT TCTGAAGAAAATTTTAGAGTCATGAGTGGAAAATTAACTGTTCAAGAAGAGCAGATTGTA GAATTGATTGAAAAAATTGGTGCTGTTGAGGAGGAGCTGAATAGGGTTACAGAGTTGTTT ATGGATAATAAAAATGAACTTGACCAGTGTAAATCTGACCTGCAAAATAAAACACAAGAA CTTGAAACCACTCAAAAACATTTGCAAGAAACTAAATTACAACTTGTTAAAGAAGAATAT ATCACATCAGCTTTGGAAAGTACTGAGGAGAAACTTCATGATGCTGCCAGCAAGCTGCTT AACACAGTTGAAGAAACTACAAAAGATGTATCTGGTCTCCATTCCAAACTGGATCGTAAG AAGGCAGTTGACCAACACAATGCAGAAGCTCAGGATATTTTTGGCAAAAACCTGAATAGT CTGTTTAATAATATGGAAGAATTAATTAAGGATGGCAGCTCAAAGCAAAAGGCCATGCTA GAAGTACATAAGACCTTATTTGGTAATCTGCTGTCTTCCAGTGTCTCTGCATTAGATACC ATTACTACAGTAGCACTTGGATCTCTCACATCTATTCCAGAAAATGTGTCTACTCATGTT TCTCAGATTTTTAATATGATACTAAAAGAACAATCATTAGCAGCAGAAAGTAAAACTGTA CTACAGGAATTGATTAATGTACTCAAGACTGATCTTCTAAGTTCACTGGAAATGATTTTA TCCCCAACTGTGGTGTCTATACTGAAAATCAATAGTCAACTAAAGCATATTTTCAAGACT TCATTGACAGTGGCCGATAAGATAGAAGATCAAAAAAAAAGGAACTCAGATGGCTTTCTC AGTATACTGTGTAACAATCTACATGAACTACAAGAAAATACCATTTGTTCCTTGGTTGAG TCACAAAAGCAATGTGGAAACCTAACTGAAGACCTGAAGACAATAAAGCAGACCCATTCC CAGGAACTTTGCAAGTTAATGAATCTTTGGACAGAGAGATTCTGTGCTTTGGAGGAAAAG TGTGAAAATATACAGAAACCACTTAGTAGTGTCCAGGAAAATATACAGCAGAAATCTAAG GATATAGTCAACAAAATGACTTTTCACAGTCAAAAATTTTGTGCTGATTCTGATGGCTTC TCACAGGAACTCAGAAATTTTAACCAAGAAGGTACAAAATTGGTTGAAGAATCTGTGAAA CACTCTGATAAACTCAATGGCAACCTGGAAAAAATATCTCAAGAGACTGAACAGAGATGT GAATCTCTGAACACAAGAACAGTTTATTTTTCTGAACAGTGGGTATCTTCCTTAAATGAA AGGGAACAGGAACTTCACAACTTATTGGAGGTTGTAAGCCAATGTTGTGAGGCTTCAAGT TCAGACATCACTGAGAAATCAGATGGACGTAAGGCAGCTCATGAGAAACAGCATAACATT TTTCTTGATCAGATGACTATTGATGAAGATAAATTGATAGCACAAAATCTAGAACTTAAT GAAACCATAAAAATTGGTTTGACTAAGCTTAATTGCTTTCTGGAACAGGATCTGAAACTG GATATCCCAACAGGTACGACACCACAGAGGAAAAGTTATTTATACCCATCAACACTGGTA AGAACTGAACCACGTGAACATCTCCTTGATCAGCTGAAAAGGAAACAGCCTGAGCTGTTA ATGATGCTAAACTGTTCAGAAAACAACAAAGAAGAGACAATTCCGGATGTGGATGTAGAA GAGGCAGTTCTGGGGCAGTATACTGAAGAACCTCTAAGTCAAGAGCCATCTGTAGATGCT GGTGTGGATTGTTCATCAATTGGCGGGGTTCCATTTTTCCAGCATAAAAAATCACATGGA AAAGACAAAGAAAACAGAGGCATTAACACACTGGAGAGGTCTAAAGTGGAAGAAACTACA GAGCACTTGGTTACAAAGAGCAGATTACCTCTGCGAGCCCAGATCAACCTTTAA PF00225 Kinesin component microtubule associated complex component protein complex function ATP binding function binding function motor activity function microtubule motor activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding process organelle organization and biogenesis process cytoskeleton organization and biogenesis process microtubule-based process process physiological process process microtubule-based movement process cellular physiological process process cell organization and biogenesis "
drug:(1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID	" experimental This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Benzenesulfonamides Anisoles Alkyl Aryl Ethers Organic Phosphonic Acids Sulfonyls Sulfonamides Polyamines benzenesulfonamide anisole phenol ether alkyl aryl ether sulfonic acid derivative sulfonamide sulfonyl phosphonic acid derivative phosphonic acid polyamine ether amine organonitrogen compound logP 1.43 ALOGPS logS -2.9 ALOGPS Water Solubility 4.61e-01 g/l ALOGPS logP 2.43 ChemAxon IUPAC Name [(1S)-1-{[4-(4-methoxyphenyl)benzene]sulfonamido}-2-methylpropyl]phosphonic acid ChemAxon Traditional IUPAC Name (1S)-1-[4-(4-methoxyphenyl)benzenesulfonamido]-2-methylpropylphosphonic acid ChemAxon Molecular Weight 399.398 ChemAxon Monoisotopic Weight 399.090544643 ChemAxon SMILES [H][C@@](NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)(C(C)C)P(O)(O)=O ChemAxon Molecular Formula C17H22NO6PS ChemAxon InChI InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m0/s1 ChemAxon InChIKey InChIKey=BZVYQWLRCHLAGK-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 112.93 ChemAxon Refractivity 98.92 ChemAxon Polarizability 38.92 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.48 ChemAxon pKa (strongest basic) -4.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6540261 PubChem Substance 99444184 ChemSpider 5022660 PDB EIN BE0001182 Neutrophil collagenase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Neutrophil collagenase Involved in protease activity and collagen degradation Can degrade fibrillar type I, II, and III collagens MMP8 11q22.3 Cytoplasmic granule. Note=Stored in intracellular granules None 6.86 53413.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7175 GenAtlas MMP8 GeneCards MMP8 GenBank Gene Database J05556 GenBank Protein Database 180618 UniProtKB P22894 UniProt Accession MMP8_HUMAN EC 3.4.24.34 Matrix metalloproteinase-8 MMP-8 Neutrophil collagenase precursor PMNL collagenase PMNL-CL >Neutrophil collagenase precursor MFSLKTLPFLLLLHVQISKAFPVSSKEKNTKTVQDYLEKFYQLPSNQYQSTRKNGTNVIV EKLKEMQRFFGLNVTGKPNEETLDMMKKPRCGVPDSGGFMLTPGNPKWERTNLTYRIRNY TPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGIL AHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYA FRETSNYSLPQDDIDGIQAIYGLSSNPIQPTGPSTPKPCDPSLTFDAITTLRGEILFFKD RYFWRRHPQLQRVEMNFISLFWPSLPTGIQAAYEDFDRDLIFLFKGNQYWALSGYDILQG YPKDISNYGFPSSVQAIDAAVFYRSKTYFFVNDQFWRYDNQRQFMEPGYPKSISGAFPGI ESKVDAVFQQEHFFHVFSGPRYYAFDLIAQRVTRVARGNKWLNCRYG >1404 bp ATGTTCTCCCTGAAGACGCTTCCATTTCTGCTCTTACTCCATGTGCAGATTTCCAAGGCC TTTCCTGTATCTTCTAAAGAGAAAAATACAAAAACTGTTCAGGACTACCTGGAAAAGTTC TACCAATTACCAAGCAACCAGTATCAGTCTACAAGGAAGAATGGCACTAATGTGATCGTT GAAAAGCTTAAAGAAATGCAGCGATTTTTTGGGTTGAATGTGACGGGGAAGCCAAATGAG GAAACTCTGGACATGATGAAAAAGCCTCGCTGTGGAGTGCCTGACAGTGGTGGTTTTATG TTAACCCCAGGAAACCCCAAGTGGGAACGCACTAACTTGACCTACAGGATTCGAAACTAT ACCCCACAGCTGTCAGAGGCTGAGGTAGAAAGAGCTATCAAGGATGCCTTTGAACTCTGG AGTGTTGCATCACCTCTCATCTTCACCAGGATCTCACAGGGAGAGGCAGATATCAACATT GCTTTTTACCAAAGAGATCACGGTGACAATTCTCCATTTGATGGACCCAATGGAATCCTT GCTCATGCCTTTCAGCCAGGCCAAGGTATTGGAGGAGATGCTCATTTTGATGCCGAAGAA ACATGGACCAACACCTCCGCAAATTACAACTTGTTTCTTGTTGCTGCTCATGAATTTGGC CATTCTTTGGGGCTCGCTCACTCCTCTGACCCTGGTGCCTTGATGTATCCCAACTATGCT TTCAGGGAAACCAGCAACTACTCACTCCCTCAAGATGACATCGATGGCATTCAGGCCATC TATGGACTTTCAAGCAACCCTATCCAACCTACTGGACCAAGCACACCCAAACCCTGTGAC CCCAGTTTGACATTTGATGCTATCACCACACTCCGTGGAGAAATACTTTTCTTTAAAGAC AGGTACTTCTGGAGAAGGCATCCTCAGCTACAAAGAGTCGAAATGAATTTTATTTCTCTA TTCTGGCCATCCCTTCCAACTGGTATACAGGCTGCTTATGAAGATTTTGACAGAGACCTC ATTTTCCTATTTAAAGGCAACCAATACTGGGCTCTGAGTGGCTATGATATTCTGCAAGGT TATCCCAAGGATATATCAAACTATGGCTTCCCCAGCAGCGTCCAAGCAATTGACGCAGCT GTTTTCTACAGAAGTAAAACATACTTCTTTGTAAATGACCAATTCTGGAGATATGATAAC CAAAGACAATTCATGGAGCCAGGTTATCCCAAAAGCATATCAGGTGCCTTTCCAGGAATA GAGAGTAAAGTTGATGCAGTTTTCCAGCAAGAACATTTCTTCCATGTCTTCAGTGGACCA AGATATTACGCATTTGATCTTATTGCTCAGAGAGTTACCAGAGTTGCAAGAGGCAATAAA TGGCTTAACTGTAGATATGGCTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix component extracellular matrix (sensu Metazoa) function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding function catalytic activity function hydrolase activity process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism "
drug:(1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE	" experimental This compound belongs to the tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the thrid position by an ethanamine. Tryptamines and Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Tryptamines and Derivatives Indoles Alkyl Aryl Ethers Substituted Pyrroles Pyridines and Derivatives Benzene and Substituted Derivatives Polyamines Monoalkylamines indole alkyl aryl ether substituted pyrrole pyridine benzene pyrrole ether polyamine amine primary aliphatic amine primary amine organonitrogen compound logP 3.12 ALOGPS logS -5.7 ALOGPS Water Solubility 7.53e-04 g/l ALOGPS logP 3.09 ChemAxon IUPAC Name 3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole ChemAxon Traditional IUPAC Name 3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole ChemAxon Molecular Weight 370.447 ChemAxon Monoisotopic Weight 370.179361346 ChemAxon SMILES [H][C@@](N)(COC1=CN=CC(\C=C\C2=CC=NC=C2)=C1)CC1=CNC2=C1C=CC=C2 ChemAxon Molecular Formula C23H22N4O ChemAxon InChI InChI=1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/b6-5+/t20-/m0/s1 ChemAxon InChIKey InChIKey=SGHXFHRRWFLILP-XJDXJNMNSA-N ChemAxon Polar Surface Area (PSA) 76.82 ChemAxon Refractivity 111.74 ChemAxon Polarizability 41.93 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 17.11 ChemAxon pKa (strongest basic) 9.24 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 6914613 PubChem Substance 99443578 ChemSpider 5290493 PDB 4EA BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003762 cAMP-dependent protein kinase inhibitor alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase inhibitor alpha Involved in cAMP-dependent protein kinase inhibitor act Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains PKIA 8q21.12 None 4.18 7988.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9017 GeneCards PKIA GenBank Gene Database S76965 GenBank Protein Database 243494 UniProtKB P61925 UniProt Accession IPKA_HUMAN cAMP-dependent protein kinase inhibitor, muscle/brain isoform PKI-alpha >cAMP-dependent protein kinase inhibitor alpha MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKTEGEEDAQRSS TEQSGEAQGEAAKSES >231 bp ATGACTGATGTGGAAACTACATATGCAGATTTTATTGCTTCAGGAAGAACAGGTAGAAGA AATGCAATACATGATATCCTGGTTTCCTCTGCAAGTGGCAACAGCAATGAATTAGCCTTG AAATTAGCAGGTCTTGATATCAACAAGACAGAAGGTGAAGAAGATGCACAACGAAGTTCT ACAGAACAAAGTGGGGAAGCCCAGGGAGAAGCAGCAAAATCTGAAAGCTAA PF02827 PKI function enzyme inhibitor activity function kinase inhibitor activity function protein kinase inhibitor activity function cAMP-dependent protein kinase inhibitor activity function enzyme regulator activity process regulation of enzyme activity process regulation of transferase activity process regulation of kinase activity process regulation of protein kinase activity process negative regulation of protein kinase activity process regulation of biological process "
drug:(1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE	" experimental This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Isoquinolines and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Indoles Alkyl Aryl Ethers Pyridines and Derivatives Benzene and Substituted Derivatives Polyamines Monoalkylamines alkyl aryl ether benzene pyridine ether polyamine primary amine primary aliphatic amine amine organonitrogen compound logP 3.33 ALOGPS logS -6.1 ALOGPS Water Solubility 3.20e-04 g/l ALOGPS logP 2.99 ChemAxon IUPAC Name 6-{5-[(2S)-2-amino-3-[(3R)-3H-indol-3-yl]propoxy]pyridin-3-yl}isoquinoline ChemAxon Traditional IUPAC Name 6-{5-[(2S)-2-amino-3-[(3R)-3H-indol-3-yl]propoxy]pyridin-3-yl}isoquinoline ChemAxon Molecular Weight 394.4684 ChemAxon Monoisotopic Weight 394.179361346 ChemAxon SMILES [H][C@@](N)(COC1=CN=CC(=C1)C1=CC2=C(C=C1)C=NC=C2)C[C@@]1([H])C=NC2=C1C=CC=C2 ChemAxon Molecular Formula C25H22N4O ChemAxon InChI InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21-,22-/m0/s1 ChemAxon InChIKey InChIKey=BUCZDJYEOAQTHL-VXKWHMMOSA-N ChemAxon Polar Surface Area (PSA) 73.39 ChemAxon Refractivity 119.38 ChemAxon Polarizability 44.08 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.74 ChemAxon pKa (strongest basic) 9.53 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46937039 PubChem Substance 99443430 PDB 2EA BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003762 cAMP-dependent protein kinase inhibitor alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase inhibitor alpha Involved in cAMP-dependent protein kinase inhibitor act Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains PKIA 8q21.12 None 4.18 7988.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9017 GeneCards PKIA GenBank Gene Database S76965 GenBank Protein Database 243494 UniProtKB P61925 UniProt Accession IPKA_HUMAN cAMP-dependent protein kinase inhibitor, muscle/brain isoform PKI-alpha >cAMP-dependent protein kinase inhibitor alpha MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKTEGEEDAQRSS TEQSGEAQGEAAKSES >231 bp ATGACTGATGTGGAAACTACATATGCAGATTTTATTGCTTCAGGAAGAACAGGTAGAAGA AATGCAATACATGATATCCTGGTTTCCTCTGCAAGTGGCAACAGCAATGAATTAGCCTTG AAATTAGCAGGTCTTGATATCAACAAGACAGAAGGTGAAGAAGATGCACAACGAAGTTCT ACAGAACAAAGTGGGGAAGCCCAGGGAGAAGCAGCAAAATCTGAAAGCTAA PF02827 PKI function enzyme inhibitor activity function kinase inhibitor activity function protein kinase inhibitor activity function cAMP-dependent protein kinase inhibitor activity function enzyme regulator activity process regulation of enzyme activity process regulation of transferase activity process regulation of kinase activity process regulation of protein kinase activity process negative regulation of protein kinase activity process regulation of biological process "
drug:(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tertiary Carboxylic Acid Amides Pyrrolidines Tertiary Amines Polyamines Carboxylic Acids Enolates Monoalkylamines pyrrolidine tertiary carboxylic acid amide carboxamide group tertiary amine polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP 0.46 ALOGPS logS -3.2 ALOGPS Water Solubility 1.66e-01 g/l ALOGPS logP 0.33 ChemAxon IUPAC Name (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethan-1-one ChemAxon Traditional IUPAC Name (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone ChemAxon Molecular Weight 249.3519 ChemAxon Monoisotopic Weight 249.184112373 ChemAxon SMILES [H][C@](N)(C1CCCC1)C(=O)N1[C@]([H])(CN)CC[C@]1([H])C#C ChemAxon Molecular Formula C14H23N3O ChemAxon InChI InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1 ChemAxon InChIKey InChIKey=XYVMJMYCUZCIPB-AVGNSLFASA-N ChemAxon Polar Surface Area (PSA) 72.35 ChemAxon Refractivity 70.92 ChemAxon Polarizability 28.34 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest basic) 9.26 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 40697 PubChem Compound 11840917 PubChem Substance 99443827 ChemSpider 10015422 PDB AIA BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tertiary Carboxylic Acid Amides Pyrrolidines Tertiary Amines Polyamines Carboxylic Acids Enolates Monoalkylamines pyrrolidine tertiary carboxylic acid amide carboxamide group tertiary amine polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP 1.05 ALOGPS logS -3.1 ALOGPS Water Solubility 1.93e-01 g/l ALOGPS logP 1.17 ChemAxon IUPAC Name (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-2-cyclopentylethan-1-one ChemAxon Traditional IUPAC Name (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-2-cyclopentylethanone ChemAxon Molecular Weight 263.3785 ChemAxon Monoisotopic Weight 263.199762437 ChemAxon SMILES [H][C@](N)(C1CCCC1)C(=O)N1[C@]([H])(CN)CC[C@]1([H])C#CC ChemAxon Molecular Formula C15H25N3O ChemAxon InChI InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1 ChemAxon InChIKey InChIKey=RIKCMKYTGBHVSX-IHRRRGAJSA-N ChemAxon Polar Surface Area (PSA) 72.35 ChemAxon Refractivity 76.42 ChemAxon Polarizability 30.6 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest basic) 9.26 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 39637 PubChem Compound 11840904 PubChem Substance 99443351 ChemSpider 10015409 PDB 1AD BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate	" experimental This compound belongs to the isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Isoquinolones and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Isoquinolones and Derivatives Anilides Benzyloxycarbonyls Benzylethers N-unsubstituted Carboxylic Acid Imides Secondary Carboxylic Acid Amides Carboxylic Acid Esters Ketones Enolates Carboxylic Acids Polyamines Dialkyl Ethers benzylether benzene carboxylic acid imide, n-unsubstituted carboxylic acid imide ketone carboxamide group secondary carboxylic acid amide carboxylic acid ester carboxylic acid derivative polyamine ether dialkyl ether carboxylic acid enolate amine organonitrogen compound carbonyl group logP 1.91 ALOGPS logS -4.5 ALOGPS Water Solubility 1.26e-02 g/l ALOGPS logP 2 ChemAxon IUPAC Name (S)-phenyl[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate ChemAxon Traditional IUPAC Name (S)-phenyl[(1,3,4-trioxo-2H-isoquinolin-5-yl)carbamoyl]methyl acetate ChemAxon Molecular Weight 366.3243 ChemAxon Monoisotopic Weight 366.08518619 ChemAxon SMILES [H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC=C1 ChemAxon Molecular Formula C19H14N2O6 ChemAxon InChI InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1 ChemAxon InChIKey InChIKey=NKBDSMREMMRFSI-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 118.64 ChemAxon Refractivity 94.33 ChemAxon Polarizability 34.93 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 5.51 ChemAxon pKa (strongest basic) -7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24883486 PubChem Substance 99444968 PDB RXB BE0001162 Caspase-3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Caspase-3 Involved in caspase activity Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' bond. Cleaves and activates sterol regulatory element binding proteins (SREBPs) between the basic helix-loop- helix leucine zipper domain and the membrane attachment domain. Cleaves and activates caspase-6, -7 and -9. Involved in the cleavage of huntingtin CASP3 4q34 Cytoplasm None 6.51 31608.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1504 GenAtlas CASP3 GeneCards CASP3 GenBank Gene Database U13737 GenBank Protein Database 561666 UniProtKB P42574 UniProt Accession CASP3_HUMAN Apopain CASP-3 Caspase-3 precursor CPP-32 Cysteine protease CPP32 EC 3.4.22.56 SCA-1 SREBP cleavage activity 1 Yama protein >Caspase-3 precursor MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTG MTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLS HGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDD DMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVN RKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH >834 bp ATGGAGAACACTGAAAACTCAGTGGATTCAAAATCCATTAAAAATTTGGAACCAAAGATC ATACATGGAAGCGAATCAATGGACTCTGGAATATCCCTGGACAACAGTTATAAAATGGAT TATCCTGAGATGGGTTTATGTATAATAATTAATAATAAGAATTTTCATAAAAGCACTGGA ATGACATCTCGGTCTGGTACAGATGTCGATGCAGCAAACCTCAGGGAAACATTCAGAAAC TTGAAATATGAAGTCAGGAATAAAAATGATCTTACACGTGAAGAAATTGTGGAATTGATG CGTGATGTTTCTAAAGAAGATCACAGCAAAAGGAGCAGTTTTGTTTGTGTGCTTCTGAGC CATGGTGAAGAAGGAATAATTTTTGGAACAAATGGACCTGTTGACCTGAAAAAAATAACA AACTTTTTCAGAGGGGATCGTTGTAGAAGTCTAACTGGAAAACCCAAACTTTTCATTATT CAGGCCTGCCGTGGTACAGAACTGGACTGTGGCATTGAGACAGACAGTGGTGTTGATGAT GACATGGCGTGTCATAAAATACCAGTGGATGCCGACTTCTTGTATGCATACTCCACAGCA CCTGGTTATTATTCTTGGCGAAATTCAAAGGATGGCTCCTGGTTCATCCAGTCGCTTTGT GCCATGCTGAAACAGTATGCCGACAAGCTTGAATTTATGCACATTCTTACCCGGGTTAAC CGAAAGGTGGCAACAGAATTTGAGTCCTTTTCCTTTGACGCTACTTTTCATGCAAAGAAA CAGATTCCATGTATTGTTTCCATGCTCACAAAAGAACTCTATTTTTATCACTAA PF00656 Peptidase_C14 function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function caspase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:(1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE	" experimental This compound belongs to the phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. Phosphatidylglycerols Organic Compounds Lipids Glycerophospholipids Glycerophosphoglycerols Monosaccharide Phosphates Fatty Acid Esters Trioses Dicarboxylic Acids and Derivatives Organophosphate Esters Organic Phosphoric Acids Carboxylic Acid Esters 1,2-Diols Secondary Alcohols Enolates Ethers Primary Alcohols Polyamines monosaccharide phosphate fatty acid ester monosaccharide dicarboxylic acid derivative triose monosaccharide saccharide organic phosphate phosphoric acid ester 1,2-diol carboxylic acid ester secondary alcohol ether enolate polyamine carboxylic acid derivative primary alcohol alcohol logP 1.87 ALOGPS logS -2.5 ALOGPS Water Solubility 1.59e+00 g/l ALOGPS logP 2.49 ChemAxon IUPAC Name (2R)-1-{[(R)-((2S)-2,3-dihydroxypropyl phosphonato)]oxy}-3-(pentanoyloxy)propan-2-yl octanoate ChemAxon Traditional IUPAC Name (2R)-1-{[(R)-((2S)-2,3-dihydroxypropyl phosphonato)]oxy}-3-(pentanoyloxy)propan-2-yl octanoate ChemAxon Molecular Weight 455.4569 ChemAxon Monoisotopic Weight 455.204608884 ChemAxon SMILES [H][C@](O)(CO)CO[P@@]([O-])(=O)OC[C@@]([H])(COC(=O)CCCC)OC(=O)CCCCCCC ChemAxon Molecular Formula C19H36O10P ChemAxon InChI InChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1 ChemAxon InChIKey InChIKey=UQSXQYRZHMGKIE-DLBZAZTESA-M ChemAxon Polar Surface Area (PSA) 151.65 ChemAxon Refractivity 106.77 ChemAxon Polarizability 46.57 ChemAxon Rotatable Bond Count 21 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.89 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5287637 PubChem Substance 99443820 ChemSpider 4449965 PDB AGA BE0003815 Respiratory nitrate reductase 1 alpha chain Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Respiratory nitrate reductase 1 alpha chain Energy production and conversion The nitrate reductase enzyme complex allows E.coli to use nitrate as an electron acceptor during anaerobic growth. The alpha chain is the actual site of nitrate reduction narG Cell membrane None 6.47 140488.5 Escherichia coli (strain K12) GeneCards narG GenBank Gene Database X16181 GenBank Protein Database 42086 UniProtKB P09152 UniProt Accession NARG_ECOLI Nitrate reductase A subunit alpha Quinol-nitrate oxidoreductase subunit alpha >Respiratory nitrate reductase 1 alpha chain MSKFLDRFRYFKQKGETFADGHGQLLNTNRDWEDGYRQRWQHDKIVRSTHGVNCTGSCSW KIYVKNGLVTWETQQTDYPRTRPDLPNHEPRGCPRGASYSWYLYSANRLKYPMMRKRLMK MWREAKALHSDPVEAWASIIEDADKAKSFKQARGRGGFVRSSWQEVNELIAASNVYTIKN YGPDRVAGFSPIPAMSMVSYASGARYLSLIGGTCLSFYDWYCDLPPASPQTWGEQTDVPE SADWYNSSYIIAWGSNVPQTRTPDAHFFTEVRYKGTKTVAVTPDYAEIAKLCDLWLAPKQ GTDAAMALAMGHVMLREFHLDNPSQYFTDYVRRYTDMPMLVMLEERDGYYAAGRMLRAAD LVDALGQENNPEWKTVAFNTNGEMVAPNGSIGFRWGEKGKWNLEQRDGKTGEETELQLSL LGSQDEIAEVGFPYFGGDGTEHFNKVELENVLLHKLPVKRLQLADGSTALVTTVYDLTLA NYGLERGLNDVNCATSYDDVKAYTPAWAEQITGVSRSQIIRIAREFADNADKTHGRSMII VGAGLNHWYHLDMNYRGLINMLIFCGCVGQSGGGWAHYVGQEKLRPQTGWQPLAFALDWQ RPARHMNSTSYFYNHSSQWRYETVTAEELLSPMADKSRYTGHLIDFNVRAERMGWLPSAP QLGTNPLTIAGEAEKAGMNPVDYTVKSLKEGSIRFAAEQPENGKNHPRNLFIWRSNLLGS SGKGHEFMLKYLLGTEHGIQGKDLGQQGGVKPEEVDWQDNGLEGKLDLVVTLDFRLSSTC LYSDIILPTATWYEKDDMNTSDMHPFIHPLSAAVDPAWEAKSDWEIYKAIAKKFSEVCVG HLGKETDIVTLPIQHDSAAELAQPLDVKDWKKGECDLIPGKTAPHIMVVERDYPATYERF TSIGPLMEKIGNGGKGIAWNTQSEMDLLRKLNYTKAEGPAKGQPMLNTAIDAAEMILTLA PETNGQVAVKAWAALSEFTGRDHTHLALNKEDEKIRFRDIQAQPRKIISSPTWSGLEDEH VSYNAGYTNVHELIPWRTLSGRQQLYQDHQWMRDFGESLLVYRPPIDTRSVKEVIGQKSN GNQEKALNFLTPHQKWGIHSTYSDNLLMLTLGRGGPVVWLSEADAKDLGIADNDWIEVFN SNGALTARAVVSQRVPAGMTMMYHAQERIVNLPGSEITQQRGGIHNSVTRITPKPTHMIG GYAHLAYGFNYYGTVGSNRDEFVVVRKMKNIDWLDGEGNDQVQESVK >3744 bp ATGAGTAAATTCCTGGACCGGTTTCGCTACTTCAAACAGAAGGGTGAAACCTTTGCCGAT GGGCATGGCCAGCTTCTCAATACCAACCGTGACTGGGAGGATGGATATCGCCAGCGTTGG CAGCATGACAAAATCGTCCGCTCTACCCACGGGGTAAACTGCACCGGCTCCTGCAGCTGG AAAATCTACGTCAAAAACGGTCTGGTCACCTGGGAAACCCAGCAGACTGACTATCCGCGT ACCCGTCCGGATCTGCCAAACCATGAACCTCGCGGCTGCCCGCGCGGTGCCAGCTACTCC TGGTATCTTTACAGTGCCAACCGCCTGAAATACCCGATGATGCGCAAACGCCTGATGAAA ATGTGGCGTGAAGCGAAGGCGCTGCATAGCGATCCGGTTGAGGCATGGGCTTCTATCATT GAAGACGCCGATAAAGCGAAAAGCTTTAAGCAGGCGCGTGGACGCGGTGGATTTGTTCGT TCTTCCTGGCAGGAGGTGAACGAACTGATCGCCGCATCTAACGTTTACACCATCAAAAAC TACGGCCCGGACCGTGTTGCTGGTTTCTCGCCAATTCCGGCAATGTCGATGGTTTCTTAC GCATCGGGTGCACGCTATCTCTCGCTGATTGGCGGTACTTGCTTAAGCTTCTACGACTGG TACTGCGACTTGCCTCCTGCGTCTCCGCAAACCTGGGGCGAGCAAACTGACGTACCGGAA TCTGCTGACTGGTACAACTCCAGCTACATCATCGCCTGGGGGTCAAACGTGCCGCAGACG CGTACCCCGGATGCTCACTTCTTTACTGAAGTGCGTTACAAAGGGACCAAAACTGTTGCC GTCACACCAGACTACGCTGAAATCGCCAAACTGTGCGATCTGTGGCTGGCACCGAAACAG GGCACCGATGCGGCAATGGCGCTGGCGATGGGCCACGTAATGCTGCGTGAATTCCACCTC GACAACCCAAGCCAGTATTTCACCGACTATGTGCGTCGCTACACCGACATGCCGATGCTG GTGATGCTGGAAGAACGCGACGGTTACTACGCTGCAGGTCGTATGCTGCGCGCTGCTGAT CTGGTTGATGCGCTGGGCCAGGAAAACAATCCGGAATGGAAAACTGTCGCCTTTAATACC AATGGCGAAATGGTTGCGCCGAACGGTTCTATTGGCTTCCGCTGGGGCGAGAAGGGCAAA TGGAATCTTGAGCAGCGCGACGGCAAAACTGGCGAAGAAACCGAGCTGCAACTGAGCCTG CTGGGTAGCCAGGATGAGATCGCTGAGGTAGGCTTCCCGTACTTTGGTGGCGACGGCACG GAACACTTCAACAAAGTGGAACTGGAAAACGTGCTGCTGCACAAACTGCCGGTGAAACGC CTGCAACTGGCTGATGGCAGCACCGCCCTGGTGACCACCGTTTATGATCTGACGCTGGCA AACTACGGTCTGGAACGTGGCCTGAACGACGTTAACTGTGCAACCAGCTATGACGATGTG AAAGCTTATACCCCGGCCTGGGCCGAGCAGATTACCGGCGTTTCTCGCAGCCAGATTATT CGCATCGCCCGTGAATTTGCCGATAACGCTGATAAAACGCACGGTCGTTCGATGATTATC GTCGGTGCGGGGCTGAACCACTGGTATCACCTCGATATGAACTATCGTGGTCTGATCAAC ATGCTGATTTTCTGCGGCTGTGTCGGTCAGAGCGGGGGCGGCTGGGCGCACTATGTAGGT CAGGAAAAACTGCGTCCGCAAACCGGCTGGCAGCCGCTGGCGTTTGCCCTTGACTGGCAG CGTCCGGCGCGTCACATGAACAGCACTTCTTATTTCTATAACCACTCCAGCCAGTGGCGT TATGAAACCGTCACGGCGGAAGAGTTGCTGTCACCGATGGCGGACAAATCCCGCTATACC GGACACTTGATCGACTTTAACGTCCGTGCGGAACGCATGGGCTGGCTGCCGTCTGCACCG CAGTTAGGCACTAACCCGCTGACTATCGCTGGCGAAGCGGAAAAAGCCGGGATGAATCCG GTGGACTATACGGTGAAATCCCTGAAAGAGGGTTCCATCCGTTTTGCGGCAGAACAACCA GAAAACGGTAAAAACCACCCGCGCAACCTGTTCATCTGGCGTTCTAACCTGCTCGGTTCT TCCGGTAAAGGTCATGAGTTTATGCTCAAGTACCTGCTGGGGACGGAGCACGGTATCCAG GGTAAAGATCTGGGGCAACAGGGCGGCGTGAAGCCGGAAGAAGTGGACTGGCAGGACAAT GGTCTGGAAGGCAAGCTGGATCTGGTGGTTACGCTGGACTTCCGTCTGTCGAGCACCTGT CTCTATTCCGACATCATTTTGCCGACGGCGACCTGGTACGAAAAAGACGACATGAATACT TCGGATATGCATCCGTTTATTCACCCGCTGTCTGCGGCGGTCGATCCGGCCTGGGAAGCG AAAAGCGACTGGGAAATCTACAAAGCCATCGCGAAGAAATTCTCCGAAGTGTGCGTCGGC CATCTGGGTAAAGAAACCGACATCGTCACGCTGCCTATCCAGCATGACTCTGCCGCTGAA CTGGCGCAGCCGCTGGATGTGAAAGACTGGAAAAAAGGCGAGTGCGACCTGATCCCAGGT AAAACCGCGCCACACATTATGGTCGTAGAGCGCGATTATCCGGCGACTTACGAACGCTTT ACCTCTATCGGCCCGCTGATGGAGAAAATCGGTAATGGCGGTAAAGGGATTGCCTGGAAC ACCCAGAGCGAGATGGATCTGCTGCGTAAGCTCAACTACACCAAAGCGGAAGGTCCGGCG AAAGGCCAGCCGATGCTGAACACCGCAATTGATGCGGCAGAGATGATCCTGACACTGGCA CCGGAAACCAACGGTCAGGTAGCCGTGAAAGCCTGGGCTGCCCTGAGCGAATTTACCGGT CGTGACCATACGCATCTGGCGCTGAATAAAGAAGACGAGAAGATCCGCTTCCGCGATATT CAGGCACAGCCGCGCAAAATTATCTCCAGCCCGACCTGGTCTGGTCTGGAAGATGAACAC GTTTCTTACAACGCCGGTTACACCAACGTTCACGAGCTGATCCCATGGCGTACGCTCTCT GGTCGTCAGCAACTGTATCAGGATCACCAGTGGATGCGTGATTTCGGTGAAAGCCTGCTG GTTTATCGTCCGCCGATCGACACCCGTTCGGTGAAAGAAGTGATAGGCCAGAAATCCAAC GGCAACCAGGAAAAAGCGCTCAACTTCCTGACGCCGCACCAGAAGTGGGGTATCCACTCC ACCTACAGCGACAACCTGCTGATGCTGACTTTAGGTCGCGGTGGTCCGGTGGTCTGGTTG AGTGAAGCCGATGCCAAAGATCTGGGTATCGCCGATAACGACTGGATTGAAGTCTTCAAC AGCAACGGTGCTCTGACTGCCCGTGCGGTTGTCAGCCAGCGTGTTCCGGCAGGGATGACC ATGATGTACCACGCGCAGGAACGTATCGTTAACCTGCCTGGTTCGGAAATTACCCAACAG CGTGGTGGTATCCATAACTCGGTCACCCGTATCACGCCGAAACCGACGCATATGATCGGC GGCTATGCCCATCTGGCATACGGCTTTAACTACTATGGCACCGTAGGTTCTAACCGCGAT GAGTTTGTTGTAGTGCGTAAGATGAAGAACATTGACTGGTTAGATGGCGAAGGCAATGAC CAGGTACAGGAGAGCGTAAAATGA PF00384 Molybdopterin PF01568 Molydop_binding component unlocalized protein complex component nitrate reductase complex component protein complex function catalytic activity function oxidoreductase activity, acting on other nitrogenous compounds as donors function molybdenum ion binding function oxidoreductase activity function ion binding function nitrate reductase activity function cation binding function transition metal ion binding function binding process physiological process process nitrogen compound metabolism process metabolism process cellular metabolism process nitrate metabolism process generation of precursor metabolites and energy process electron transport BE0003816 Respiratory nitrate reductase 1 beta chain Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Respiratory nitrate reductase 1 beta chain Energy production and conversion The nitrate reductase enzyme complex allows E.coli to use nitrate as an electron acceptor during anaerobic growth. The beta chain is an electron transfer unit containing four cysteine clusters involved in the formation of iron-sulfur centers. Electrons are transferred from the gamma chain to the molybdenum cofactor of the alpha subunit narH Cell membrane None 6.76 58065.9 Escherichia coli (strain K12) GeneCards narH GenBank Gene Database M20147 GenBank Protein Database 146919 UniProtKB P11349 UniProt Accession NARH_ECOLI Nitrate reductase A subunit beta Quinol-nitrate oxidoreductase subunit beta >Respiratory nitrate reductase 1 beta chain MKIRSQVGMVLNLDKCIGCHTCSVTCKNVWTSREGVEYAWFNNVETKPGQGFPTDWENQE KYKGGWIRKINGKLQPRMGNRAMLLGKIFANPHLPGIDDYYEPFDFDYQNLHTAPEGSKS QPIARPRSLITGERMAKIEKGPNWEDDLGGEFDKLAKDKNFDNIQKAMYSQFENTFMMYL PRLCEHCLNPACVATCPSGAIYKREEDGIVLIDQDKCRGWRMCITGCPYKKIYFNWKSGK SEKCIFCYPRIEAGQPTVCSETCVGRIRYLGVLLYDADAIERAASTENEKDLYQRQLDVF LDPNDPKVIEQAIKDGIPLSVIEAAQQSPVYKMAMEWKLALPLHPEYRTLPMVWYVPPLS PIQSAADAGELGSNGILPDVESLRIPVQYLANLLTAGDTKPVLRALKRMLAMRHYKRAET VDGKVDTRALEEVGLTEAQAQEMYRYLAIANYEDRFVVPSSHRELAREAFPEKNGCGFTF GDGCHGSDTKFNLFNSRRIDAIDVTSKTEPHP >711 bp GACCAGCAAAACGGAGCCGCATCCATGATCGAACTCGTGATTGTATCGCGTCTCCTTGAA TATCCGGATGCTGCCTTATGGCAGCATCAACAAGAGATGTTTGAGGCGATTGCCGCGTCG AAAAATCTGCCAAAAGAGGATGCCCATGCGCTGGGCATTTTCCTGCGCGATTTAACGACG ATGGATCCGCTCGATGCCCAGGCGCAGTACAGCGAACTGTTCGACCGTGGCCGCGCCACG TCACTGTTGCTGTTTGAACATGTGCACGGCGAATCCCGCGACCGCGGCCAGGCGATGGTG GACCTGCTGGCGCAGTACGAGCAGCACGGCTTGCAGTTAAACAGCCGCGAATTGCCGGAC CATCTGCCGCTGTATCTGGAGTACCTGGCGCAGCTGCCGCAAAGCGAAGCCGTGGAAGGT TTGAAAGATATCGCGCCGATTCTGGCATTGCTGAGCGCGCGTCTGCAACAGCGTGAAAGC CGTTATGCCGTGCTGTTTGATCTGCTGCTGAAACTGGCGAATACCGCTATCGACAGCGAC AAAGTGGCGGAAAAAATTGCCGACGAAGCGCGCGATGATACGCCGCAGGCGCTGGATGCT GTCTGGGAAGAAGAGCAGGTTAAATTCTTTGCTGACAAAGGCTGCGGTGATTCAGCAATC ACTGCGCATCAGCGTCGCTTTGCCGGTGCCGTCGCGCCGCAATATCTGAAT component protein complex component unlocalized protein complex component nitrate reductase complex function oxidoreductase activity function oxidoreductase activity, acting on other nitrogenous compounds as donors function nitrate reductase activity function catalytic activity process metabolism process nitrogen compound metabolism process nitrate metabolism process physiological process BE0003817 Respiratory nitrate reductase 1 gamma chain Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Respiratory nitrate reductase 1 gamma chain Energy production and conversion The nitrate reductase enzyme complex allows E.coli to use nitrate as an electron acceptor during anaerobic growth. The gamma chain is a membrane-embedded heme-iron unit resembling cytochrome b, which transfers electrons from quinones to the beta subunit narI Cell inner membrane 4-29 48-70 83-112 125-148 183-198 10.11 25497.2 Escherichia coli (strain K12) GeneCards narI GenBank Gene Database M20147 GenBank Protein Database 146919 UniProtKB P11350 UniProt Accession NARI_ECOLI Cytochrome B-NR Nitrate reductase A subunit gamma Quinol-nitrate oxidoreductase subunit gamma >Respiratory nitrate reductase 1 gamma chain MQFLNMFFFDIYPYIAGAVFLIGSWLRYDYGQYTWRAASSQMLDRKGMNLASNLFHIGIL GIFVGHFFGMLTPHWMYEAWLPIEVKQKMAMFAGGASGVLCLIGGVLLLKRRLFSPRVRA TTTGADILILSLLVIQCALGLLTIPFSAQHMDGSEMMKLVGWAQSVVTFHGGASQHLDGV AFIFRLHLVLGMTLFLLFPFSRLIHIWSVPVEYLTRKYQLVRARH >711 bp GACCAGCAAAACGGAGCCGCATCCATGATCGAACTCGTGATTGTATCGCGTCTCCTTGAA TATCCGGATGCTGCCTTATGGCAGCATCAACAAGAGATGTTTGAGGCGATTGCCGCGTCG AAAAATCTGCCAAAAGAGGATGCCCATGCGCTGGGCATTTTCCTGCGCGATTTAACGACG ATGGATCCGCTCGATGCCCAGGCGCAGTACAGCGAACTGTTCGACCGTGGCCGCGCCACG TCACTGTTGCTGTTTGAACATGTGCACGGCGAATCCCGCGACCGCGGCCAGGCGATGGTG GACCTGCTGGCGCAGTACGAGCAGCACGGCTTGCAGTTAAACAGCCGCGAATTGCCGGAC CATCTGCCGCTGTATCTGGAGTACCTGGCGCAGCTGCCGCAAAGCGAAGCCGTGGAAGGT TTGAAAGATATCGCGCCGATTCTGGCATTGCTGAGCGCGCGTCTGCAACAGCGTGAAAGC CGTTATGCCGTGCTGTTTGATCTGCTGCTGAAACTGGCGAATACCGCTATCGACAGCGAC AAAGTGGCGGAAAAAATTGCCGACGAAGCGCGCGATGATACGCCGCAGGCGCTGGATGCT GTCTGGGAAGAAGAGCAGGTTAAATTCTTTGCTGACAAAGGCTGCGGTGATTCAGCAATC ACTGCGCATCAGCGTCGCTTTGCCGGTGCCGTCGCGCCGCAATATCTGAAT PF02665 Nitrate_red_gam component protein complex component unlocalized protein complex component nitrate reductase complex function oxidoreductase activity, acting on other nitrogenous compounds as donors function nitrate reductase activity function catalytic activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism BE0003818 Aquaporin Z Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aquaporin Z Carbohydrate transport and metabolism Channel that permits osmotically driven movement of water in both directions. It is involved in the osmoregulation and in the maintenance of cell turgor during volume expansion in rapidly growing cells. It mediates rapid entry or exit of water in response to abrupt changes in osmolarity aqpZ Cell inner membrane 9-29 34-54 82-102 131-151 156-176 202-222 7.63 23702.6 Escherichia coli (strain K12) GeneCards aqpZ GenBank Gene Database U38664 GenBank Protein Database 1051283 UniProtKB P60844 UniProt Accession AQPZ_ECOLI Bacterial nodulin-like intrinsic protein >Aquaporin Z MFRKLAAECFGTFWLVFGGCGSAVLAAGFPELGIGFAGVALAFGLTVLTMAFAVGHISGG HFNPAVTIGLWAGGRFPAKEVVGYVIAQVVGGIVAAALLYLIASGKTGFDAAASGFASNG YGEHSPGGYSMLSALVVELVLSAGFLLVIHGATDKFAPAGFAPIAIGLALTLIHLISIPV TNTSVNPARSTAVAIFQGGWALEQLWFFWVVPIVGGIIGGLIYRTLLEKRD PF00230 MIP component cell component intrinsic to membrane component integral to membrane component membrane function transporter activity process cellular physiological process process transport process physiological process "
drug:(1S)-MENTHYL HEXYL PHOSPHONATE GROUP	" experimental This compound belongs to the monocyclic monoterpenes. These are monoterpenes containing 1 ring in the isoprene chain. Monocyclic Monoterpenes Organic Compounds Lipids Prenol Lipids Monoterpenes Phosphonic Acid Esters Organic Phosphonic Acids Polyamines phosphonic acid ester phosphonic acid derivative phosphonic acid polyamine logP 4.34 ALOGPS logS -3.9 ALOGPS Water Solubility 3.84e-02 g/l ALOGPS logP 4.58 ChemAxon IUPAC Name hexyl({[(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy})phosphinic acid ChemAxon Traditional IUPAC Name hexyl[(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl]oxyphosphinic acid ChemAxon Molecular Weight 304.4052 ChemAxon Monoisotopic Weight 304.216731434 ChemAxon SMILES [H][C@]1(C)CC[C@]([H])(C(C)C)[C@]([H])(C1)O[P@](O)(=O)CCCCCC ChemAxon Molecular Formula C16H33O3P ChemAxon InChI InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1 ChemAxon InChIKey InChIKey=WAVIZOVSJOXCKT-XHSDSOJGSA-N ChemAxon Polar Surface Area (PSA) 46.53 ChemAxon Refractivity 84.04 ChemAxon Polarizability 35.22 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 1.93 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 446981 PubChem Substance 99444672 ChemSpider 394198 PDB MPC BE0002180 Cholinesterase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cholinesterase Lipid transport and metabolism An acylcholine + H(2)O = choline + a carboxylate BCHE 3q26.1-q26.2 Cytoplasmic None 7.47 68419.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:983 GenAtlas BCHE GeneCards BCHE GenBank Gene Database M32391 GenBank Protein Database 1311630 UniProtKB P06276 UniProt Accession CHLE_HUMAN Acylcholine acylhydrolase Butyrylcholine esterase Choline esterase II Cholinesterase precursor EC 3.1.1.8 Pseudocholinesterase >Cholinesterase MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIP YAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDC LYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALG FLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPG SHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEI LLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVY GAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDV VGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLER RDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMT KLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCV GL >1809 bp ATGCATAGCAAAGTCACAATCATATGCATCAGATTTCTCTTTTGGTTTCTTTTGCTCTGC ATGCTTATTGGGAAGTCACATACTGAAGATGACATCATAATTGCAACAAAGAATGGAAAA GTCAGAGGGATGAACTTGACAGTTTTTGGTGGCACGGTAACAGCCTTTCTTGGAATTCCC TATGCACAGCCACCTCTTGGTAGACTTCGATTCAAAAAGCCACAGTCTCTGACCAAGTGG TCTGATATTTGGAATGCCACAAAATATGCAAATTCTTGCTGTCAGAACATAGATCAAAGT TTTCCAGGCTTCCATGGATCAGAGATGTGGAACCCAAACACTGACCTCAGTGAAGACTGT TTATATCTAAATGTATGGATTCCAGCACCTAAACCAAAAAATGCCACTGTATTGATATGG ATTTATGGTGGTGGTTTTCAAACTGGAACATCATCTTTACATGTTTATGATGGCAAGTTT CTGGCTCGGGTTGAAAGAGTTATTGTAGTGTCAATGAACTATAGGGTGGGTGCCCTAGGA TTCTTAGCTTTGCCAGGAAATCCTGAGGCTCCAGGGAACATGGGTTTATTTGATCAACAG TTGGCTCTTCAGTGGGTTCAAAAAAATATAGCAGCCTTTGGTGGAAATCCTAAAAGTGTA ACTCTCTTTGGAGAAAGTGCAGGAGCAGCTTCAGTTAGCCTGCATTTGCTTTCTCCTGGA AGCCATTCATTGTTCACCAGAGCCATTCTGCAAAGTGGATCCTTTAATGCTCCTTGGGCG GTAACATCTCTTTATGAAGCTAGGAACAGAACGTTGAACTTAGCTAAATTGACTGGTTGC TCTAGAGAGAATGAGACTGAAATAATCAAGTGTCTTAGAAATAAAGATCCCCAAGAAATT CTTCTGAATGAAGCATTTGTTGTCCCCTATGGGACTCCTTTGTCAGTAAACTTTGGTCCG ACCGTGGATGGTGATTTTCTCACTGACATGCCAGACATATTACTTGAACTTGGACAATTT AAAAAAACCCAGATTTTGGTGGGTGTTAATAAAGATGAAGGGACAGCTTTTTTAGTCTAT GGTGCTCCTGGCTTCAGCAAAGATAACAATAGTATCATAACTAGAAAAGAATTTCAGGAA GGTTTAAAAATATTTTTTCCAGGAGTGAGTGAGTTTGGAAAGGAATCCATCCTTTTTCAT TACACAGACTGGGTAGATGATCAGAGACCTGAAAACTACCGTGAGGCCTTGGGTGATGTT GTTGGGGATTATAATTTCATATGCCCTGCCTTGGAGTTCACCAAGAAGTTCTCAGAATGG GGAAATAATGCCTTTTTCTACTATTTTGAACACCGATCCTCCAAACTTCCGTGGCCAGAA TGGATGGGAGTGATGCATGGCTATGAAATTGAATTTGTCTTTGGTTTACCTCTGGAAAGA AGAGATAATTACACAAAAGCCGAGGAAATTTTGAGTAGATCCATAGTGAAACGTTGGGCA AATTTTGCAAAATATGGGAATCCAAATGAGACTCAGAACAATAGCACAAGCTGGCCTGTC TTCAAAAGCACTGAACAAAAATATCTAACCTTGAATACAGAGTCAACAAGAATAATGACG AAACTACGTGCTCAACAATGTCGATTCTGGACATCATTTTTTCCAAAAGTCTTGGAAATG ACAGGAAATATTGATGAAGCAGAATGGGAGTGGAAAGCAGGATTCCATCGCTGGAACAAT TACATGATGGACTGGAAAAATCAATTTAACGATTACACTAGCAAGAAAGAAAGTTGTGTG GGTCTCTAA PF00135 COesterase PF08674 AChE_tetra function hydrolase activity function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity "
drug:(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Fluorobenzenes Aryl Fluorides Cyclopropanecarboxylic Acids Secondary Carboxylic Acid Amides Enolates Polyamines Carboxylic Acids Organofluorides fluorobenzene cyclopropanecarboxylic acid or derivative aryl halide cyclopropanecarboxylic acid aryl fluoride carboxamide group secondary carboxylic acid amide carboxylic acid derivative carboxylic acid enolate polyamine organofluoride amine organonitrogen compound organohalogen logP 1.22 ALOGPS logS -2.5 ALOGPS Water Solubility 7.28e-01 g/l ALOGPS logP 1.5 ChemAxon IUPAC Name (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid ChemAxon Traditional IUPAC Name (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid ChemAxon Molecular Weight 241.1909 ChemAxon Monoisotopic Weight 241.055049569 ChemAxon SMILES [H][C@@]1(C[C@@]1([H])C(=O)NC1=CC(F)=CC=C1F)C(O)=O ChemAxon Molecular Formula C11H9F2NO3 ChemAxon InChI InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1 ChemAxon InChIKey InChIKey=QTWGHTBKFVANGX-RQJHMYQMSA-N ChemAxon Polar Surface Area (PSA) 66.4 ChemAxon Refractivity 54.99 ChemAxon Polarizability 20.46 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.52 ChemAxon pKa (strongest basic) -4.5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 7100107 PubChem Substance 99444279 ChemSpider 5448167 PDB G30 BE0002718 Beta-lactamase Escherichia coli # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Involved in beta-lactamase activity blaCTX-M-9a Cytoplasmic None 9.38 30952.0 Escherichia coli GenBank Gene Database AF252621 UniProtKB Q9L5C8 UniProt Accession Q9L5C8_ECOLX Beta-lactamase Betalactamase CTX-M-9 CTX-M-9 beta-lactamase >Beta-lactamase CTX-M-9a MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQ VLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTM TLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDP RDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGS GDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL >876 bp ATGGTGACAAAGAGAGTGCAACGGATGATGTTCGCGGCGGCGGCGTGCATTCCGCTGCTG CTGGGCAGCGCGCCGCTTTATGCGCAGACGAGTGCGGTGCAGCAAAAGCTGGCGGCGCTG GAGAAAAGCAGCGGAGGGCGGCTGGGCGTCGCGCTCATCGATACCGCAGATAATACGCAG GTGCTTTATCGCGGTGATGAACGCTTTCCAATGTGCAGTACCAGTAAAGTTATGGCGGCC GCGGCGGTGCTTAAGCAGAGTGAAACGCAAAAGCAGCTGCTTAATCAGCCTGTCGAGATC AAGCCTGCCGATCTGGTTAACTACAATCCGATTGCCGAAAAACACGTCAACGGCACAATG ACGCTGGCAGAGCTGAGCGCGGCCGCGTTGCAGTACAGCGACAATACCGCCATGAACAAA TTGATTGCCCAGCTCGGTGGCCCGGGAGGCGTGACGGCTTTTGCCCGCGCGATCGGCGAT GAGACGTTTCGTCTGGATCGCACTGAACCTACGCTGAATACCGCCATTCCCGGCGACCCG AGAGACACCACCACGCCGCGGGCGATGGCACAGACGTTGCGTCAGCTTACGCTGGGTCAT GCGCTGGGCGAAACCCAGCGGGCGCAGTTGGTGACGTGGCTCAAAGGCAATACGACCGGC GCAGCCAGCATTCGGGCCGGCTTACCGACGTCGTGGACTGCAGGTGATAAGACCGGCAGC GGCGACTACGGCACCACCAATGATATTGCGGTGATCTGGCCGCAGGGTCGTGCGCCGCTG GTTCTGGTGACCTATTTTACCCAGCCGCAACAGAACGCAGAGAGCCGCCGCGATGTGCTG GCTTCAGCGGCGAGAATCATCGCCGAAGGGCTGTAA PF00144 Beta-lactamase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process "
drug:(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide	" experimental This compound belongs to the oxepanes. These are compounds containing an oxepane ring, which is a a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Oxepanes Organic Compounds Heterocyclic Compounds Oxepanes Piperidines Tertiary Amines 1,2-Diols Secondary Alcohols Organic Thiocarbonic Acid Derivatives Ethers Polyamines piperidine thiocarbonic acid derivative 1,2-diol tertiary amine polyol secondary alcohol ether polyamine amine alcohol organonitrogen compound logP 1.31 ALOGPS logS -2.6 ALOGPS Water Solubility 8.05e-01 g/l ALOGPS logP 1.4 ChemAxon IUPAC Name (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide ChemAxon Traditional IUPAC Name (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide ChemAxon Molecular Weight 332.459 ChemAxon Monoisotopic Weight 332.176978084 ChemAxon SMILES [H][C@@]12CO[C@@]([H])(N1C(=S)NCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O ChemAxon Molecular Formula C15H28N2O4S ChemAxon InChI InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1 ChemAxon InChIKey InChIKey=LFSNQOFOMJLHIW-MEBFFEOJSA-N ChemAxon Polar Surface Area (PSA) 85.19 ChemAxon Refractivity 87.5 ChemAxon Polarizability 36.35 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.49 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24963032 PubChem Substance 99444731 PDB NCW BE0001810 Beta-glucosidase A Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-glucosidase A Carbohydrate transport and metabolism Hydrolysis of terminal, non-reducing beta-D- glucose residues with release of beta-D-glucose bglA Cytoplasmic None 5.64 51549.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database X74163 GenBank Protein Database 395291 UniProtKB Q08638 UniProt Accession BGLA_THEMA Beta-D- glucoside glucohydrolase Cellobiase EC 3.2.1.21 Gentiobiase >Beta-glucosidase A MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNR WKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIY HWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVH APGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVR FMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLV KFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVV SEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVD YSTQKRIVKDSGYWYSNVVKNNGLED >1341 bp ATGAACGTGAAAAAGTTCCCTGAAGGATTCCTCTGGGGTGTTGCAACAGCTTCCTACCAG ATCGAGGGTTCTCCCCTCGCAGACGGAGCTGGTATGTCTATCTGGCACACCTTCTCCCAT ACTCCTGGAAATGTAAAGAACGGTGACACGGGAGATGTGGCCTGCGACCACTACAACAGA TGGAAAGAGGACATTGAAATCATAGAGAAACTCGGAGTAAAGGCTTACAGATTTTCAATC AGCTGGCCAAGAATACTTCCGGAAGGAACAGGAAGGGTGAATCAGAAAGGACTGGATTTT TACAACAGGATCATAGACACCCTGCTGGAAAAAGGTATCACACCCTTTGTGACCATCTAT CACTGGGATCTTCCCTTCGCTCTTCAGCTGAAAGGAGGATGGGCGAACAGAGAAATAGCG GATTGGTTCGCAGAATACTCAAGGGTTCTCTTTGAAAATTTCGGTGATCGTGTGAAGAAC TGGATCACCTTGAACGAACCGTGGGTTGTTGCCATAGTGGGGCATCTGTACGGAGTCCAC GCTCCTGGAATGAGAGATATTTACGTGGCTTTCCGAGCTGTTCACAATCTCTTGAGGGCA CACGCCAGAGCGGTGAAAGTGTTCAGGGAAACCGTGAAAGATGGAAAGATCGGAATAGTT TTCAACAATGGATATTTCGAACCTGCGAGTGAAAAAGAAGAAGACATCAGAGCGGTGAGA TTCATGCATCAGTTCAACAACTATCCTCTCTTTCTCAATCCGATCTACAGAGGAGATTAC CCGGAGCTCGTTCTGGAATTTGCCAGAGAGTATCTACCGGAGAATTACAAAGATGACATG TCCGAGATACAGGAAAAGATCGACTTTGTTGGATTGAACTATTACTCCGGTCATTTGGTG AAGTTCGATCCAGATGCACCAGCTAAGGTCTCTTTCGTTGAAAGGGATCTTCCAAAAACA GCCATGGGATGGGAGATCGTTCCAGAAGGAATCTACTGGATCCTGAAGAAGGTGAAAGAA GAATACAACCCACCAGAGGTTTACATCACAGAGAATGGGGCTGCTTTTGACGACGTAGTT AGTGAAGATGGAAGAGTTCACGATCAAAACAGAATCGATTATTTGAAGGCCCACATTGGT CAGGCATGGAAGGCCATACAGGAGGGAGTGCCGCTTAAAGGTTACTTCGTCTGGTCGCTC CTCGACAATTTCGAATGGGCAGAGGGATATTCCAAGAGATTTGGTATTGTGTATGTAGAC TACAGCACTCAAAAACGCATCGTAAAAGACAGTGGGTACTGGTACTCGAATGTGGTTAAA AACAACGGTCTGGAAGACTGA PF00232 Glyco_hydro_1 function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism "
drug:(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL	" experimental This compound belongs to the cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. Cyclitols and Derivatives Organic Compounds Organooxygen Compounds Alcohols and Polyols Cyclic Alcohols and Derivatives Piperidines Pyrrolidines Secondary Alcohols 1,2-Aminoalcohols Hemiaminals 1,2-Diols Dialkylamines Polyamines piperidine pyrrolidine hemiaminal 1,2-diol 1,2-aminoalcohol secondary alcohol polyol secondary amine polyamine secondary aliphatic amine amine organonitrogen compound logP -1.8 ALOGPS logS 0.62 ALOGPS Water Solubility 7.33e+02 g/l ALOGPS logP -2.1 ChemAxon IUPAC Name (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol ChemAxon Traditional IUPAC Name (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol ChemAxon Molecular Weight 175.1824 ChemAxon Monoisotopic Weight 175.084457909 ChemAxon SMILES O[C@H]1[C@H]2CC[C@](O)(N2)[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C7H13NO4 ChemAxon InChI InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1 ChemAxon InChIKey InChIKey=FXFBVZOJVHCEDO-IBISWUOJSA-N ChemAxon Polar Surface Area (PSA) 92.95 ChemAxon Refractivity 39.07 ChemAxon Polarizability 16.66 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.13 ChemAxon pKa (strongest basic) 8.57 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 124434 PubChem Substance 46505662 PDB CGB BE0001810 Beta-glucosidase A Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) unknown Beta-glucosidase A Carbohydrate transport and metabolism Hydrolysis of terminal, non-reducing beta-D- glucose residues with release of beta-D-glucose bglA Cytoplasmic None 5.64 51549.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database X74163 GenBank Protein Database 395291 UniProtKB Q08638 UniProt Accession BGLA_THEMA Beta-D- glucoside glucohydrolase Cellobiase EC 3.2.1.21 Gentiobiase >Beta-glucosidase A MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNR WKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIY HWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVH APGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVR FMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLV KFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVV SEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVD YSTQKRIVKDSGYWYSNVVKNNGLED >1341 bp ATGAACGTGAAAAAGTTCCCTGAAGGATTCCTCTGGGGTGTTGCAACAGCTTCCTACCAG ATCGAGGGTTCTCCCCTCGCAGACGGAGCTGGTATGTCTATCTGGCACACCTTCTCCCAT ACTCCTGGAAATGTAAAGAACGGTGACACGGGAGATGTGGCCTGCGACCACTACAACAGA TGGAAAGAGGACATTGAAATCATAGAGAAACTCGGAGTAAAGGCTTACAGATTTTCAATC AGCTGGCCAAGAATACTTCCGGAAGGAACAGGAAGGGTGAATCAGAAAGGACTGGATTTT TACAACAGGATCATAGACACCCTGCTGGAAAAAGGTATCACACCCTTTGTGACCATCTAT CACTGGGATCTTCCCTTCGCTCTTCAGCTGAAAGGAGGATGGGCGAACAGAGAAATAGCG GATTGGTTCGCAGAATACTCAAGGGTTCTCTTTGAAAATTTCGGTGATCGTGTGAAGAAC TGGATCACCTTGAACGAACCGTGGGTTGTTGCCATAGTGGGGCATCTGTACGGAGTCCAC GCTCCTGGAATGAGAGATATTTACGTGGCTTTCCGAGCTGTTCACAATCTCTTGAGGGCA CACGCCAGAGCGGTGAAAGTGTTCAGGGAAACCGTGAAAGATGGAAAGATCGGAATAGTT TTCAACAATGGATATTTCGAACCTGCGAGTGAAAAAGAAGAAGACATCAGAGCGGTGAGA TTCATGCATCAGTTCAACAACTATCCTCTCTTTCTCAATCCGATCTACAGAGGAGATTAC CCGGAGCTCGTTCTGGAATTTGCCAGAGAGTATCTACCGGAGAATTACAAAGATGACATG TCCGAGATACAGGAAAAGATCGACTTTGTTGGATTGAACTATTACTCCGGTCATTTGGTG AAGTTCGATCCAGATGCACCAGCTAAGGTCTCTTTCGTTGAAAGGGATCTTCCAAAAACA GCCATGGGATGGGAGATCGTTCCAGAAGGAATCTACTGGATCCTGAAGAAGGTGAAAGAA GAATACAACCCACCAGAGGTTTACATCACAGAGAATGGGGCTGCTTTTGACGACGTAGTT AGTGAAGATGGAAGAGTTCACGATCAAAACAGAATCGATTATTTGAAGGCCCACATTGGT CAGGCATGGAAGGCCATACAGGAGGGAGTGCCGCTTAAAGGTTACTTCGTCTGGTCGCTC CTCGACAATTTCGAATGGGCAGAGGGATATTCCAAGAGATTTGGTATTGTGTATGTAGAC TACAGCACTCAAAAACGCATCGTAAAAGACAGTGGGTACTGGTACTCGAATGTGGTTAAA AACAACGGTCTGGAAGACTGA PF00232 Glyco_hydro_1 function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "
drug:(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE	" experimental This compound belongs to the triazolopyrazines. These are compounds containing a triazole ring fused to a pyrazine ring. Triazolopyrazines Organic Compounds Heterocyclic Compounds Triazolopyrazines Fluorobenzenes Pyrazines Aryl Fluorides Triazoles Tertiary Amines Polyamines Organofluorides Monoalkylamines Alkyl Fluorides fluorobenzene aryl halide aryl fluoride pyrazine benzene 1,2,4-triazole triazole azole tertiary amine polyamine organohalogen organofluoride primary amine amine primary aliphatic amine alkyl halide alkyl fluoride organonitrogen compound logP 2.91 ALOGPS logS -4.2 ALOGPS Water Solubility 2.74e-02 g/l ALOGPS logP 2.38 ChemAxon IUPAC Name (1S,2R,5S)-5-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine ChemAxon Traditional IUPAC Name (1S,2R,5S)-5-[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine ChemAxon Molecular Weight 419.3674 ChemAxon Monoisotopic Weight 419.154464863 ChemAxon SMILES [H][C@@]1(CC[C@]([H])(C2=C(F)C=C(F)C(F)=C2)[C@@]([H])(N)C1)N1CCN2C(C1)=NN=C2C(F)(F)F ChemAxon Molecular Formula C18H19F6N5 ChemAxon InChI InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1 ChemAxon InChIKey InChIKey=CNKRZILQBKJWDS-WMFXKJRFSA-N ChemAxon Polar Surface Area (PSA) 59.97 ChemAxon Refractivity 94.99 ChemAxon Polarizability 37.24 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.87 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11538992 PubChem Substance 99443543 ChemSpider 9713772 PDB 417 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE	" experimental This compound belongs to the cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. Cyclitols and Derivatives Organic Compounds Organooxygen Compounds Alcohols and Polyols Cyclic Alcohols and Derivatives Cyclohexanols Benzene and Substituted Derivatives Organic Sulfuric Acids and Derivatives 1,2-Diols Imidothioic Acids and Derivatives Polyamines Primary Alcohols cyclohexanol benzene sulfuric acid derivative polyol 1,2-diol secondary alcohol imidothioic acid or derivative polyamine primary alcohol organonitrogen compound logP -1 ALOGPS logS -2.3 ALOGPS Water Solubility 1.90e+00 g/l ALOGPS logP -2 ChemAxon IUPAC Name {[(Z)-(2-phenyl-1-{[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl}ethylidene)amino]oxy}sulfonic acid ChemAxon Traditional IUPAC Name [(Z)-(2-phenyl-1-{[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl}ethylidene)amino]oxysulfonic acid ChemAxon Molecular Weight 407.459 ChemAxon Monoisotopic Weight 407.070858033 ChemAxon SMILES OC[C@H]1C[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C15H21NO8S2 ChemAxon InChI InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1 ChemAxon InChIKey InChIKey=LZDZCEOFJWRJIA-GGASBGQWSA-N ChemAxon Polar Surface Area (PSA) 156.88 ChemAxon Refractivity 93.82 ChemAxon Polarizability 38.02 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) -3.4 ChemAxon pKa (strongest basic) 0.072 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 9600408 PubChem Substance 46507070 PDB CGT BE0004338 Lactase-phlorizin hydrolase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lactase-phlorizin hydrolase Carbohydrate transport and metabolism LPH splits lactose in the small intestine LCT 2q21 Apical cell membrane 1883-1901 6.3 218570.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:6530 GeneCards LCT GenBank Gene Database X07994 GenBank Protein Database 34400 UniProtKB P09848 UniProt Accession LPH_HUMAN Lactase Lactase-glycosylceramidase Phlorizin hydrolase >Lactase-phlorizin hydrolase MELSWHVVFIALLSFSCWGSDWESDRNFISTAGPLTNDLLHNLSGLLGDQSSNFVAGDKD MYVCHQPLPTFLPEYFSSLHASQITHYKVFLSWAQLLPAGSTQNPDEKTVQCYRRLLKAL KTARLQPMVILHHQTLPASTLRRTEAFADLFADYATFAFHSFGDLVGIWFTFSDLEEVIK ELPHQESRASQLQTLSDAHRKAYEIYHESYAFQGGKLSVVLRAEDIPELLLEPPISALAQ DTVDFLSLDLSYECQNEASLRQKLSKLQTIEPKVKVFIFNLKLPDCPSTMKNPASLLFSL FEAINKDQVLTIGFDINEFLSCSSSSKKSMSCSLTGSLALQPDQQQDHETTDSSPASAYQ RVWEAFANQSRAERDAFLQDTFPEGFLWGASTGAFNVEGGWAEGGRGVSIWDPRRPLNTT EGQATLEVASDSYHKVASDVALLCGLRAQVYKFSISWSRIFPMGHGSSPSLPGVAYYNKL IDRLQDAGIEPMATLFHWDLPQALQDHGGWQNESVVDAFLDYAAFCFSTFGDRVKLWVTF HEPWVMSYAGYGTGQHPPGISDPGVASFKVAHLVLKAHARTWHHYNSHHRPQQQGHVGIV LNSDWAEPLSPERPEDLRASERFLHFMLGWFAHPVFVDGDYPATLRTQIQQMNRQCSHPV AQLPEFTEAEKQLLKGSADFLGLSHYTSRLISNAPQNTCIPSYDTIGGFSQHVNHVWPQT SSSWIRVVPWGIRRLLQFVSLEYTRGKVPIYLAGNGMPIGESENLFDDSLRVDYFNQYIN EVLKAIKEDSVDVRSYIARSLIDGFEGPSGYSQRFGLHHVNFSDSSKSRTPRKSAYFFTS IIEKNGFLTKGAKRLLPPNTVNLPSKVRAFTFPSEVPSKAKVVWEKFSSQPKFERDLFYH GTFRDDFLWGVSSSAYQIEGAWDADGKGPSIWDNFTHTPGSNVKDNATGDIACDSYHQLD ADLNMLRALKVKAYRFSISWSRIFPTGRNSSINSHGVDYYNRLINGLVASNIFPMVTLFH WDLPQALQDIGGWENPALIDLFDSYADFCFQTFGDRVKFWMTFNEPMYLAWLGYGSGEFP PGVKDPGWAPYRIAHAVIKAHARVYHTYDEKYRQEQKGVISLSLSTHWAEPKSPGVPRDV EAADRMLQFSLGWFAHPIFRNGDYPDTMKWKVGNRSELQHLATSRLPSFTEEEKRFIRAT ADVFCLNTYYSRIVQHKTPRLNPPSYEDDQEMAEEEDPSWPSTAMNRAAPWGTRRLLNWI KEEYGDIPIYITENGVGLTNPNTEDTDRIFYHKTYINEALKAYRLDGIDLRGYVAWSLMD NFEWLNGYTVKFGLYHVDFNNTNRPRTARASARYYTEVITNNGMPLAREDEFLYGRFPEG FIWSAASAAYQIEGAWRADGKGLSIWDTFSHTPLRVENDAIGDVACDSYHKIAEDLVTLQ NLGVSHYRFSISWSRILPDGTTRYINEAGLNYYVRLIDTLLAASIQPQVTIYHWDLPQTL QDVGGWENETIVQRFKEYADVLFQRLGDKVKFWITLNEPFVIAYQGYGYGTAAPGVSNRP GTAPYIVGHNLIKAHAEAWHLYNDVYRASQGGVISITISSDWAEPRDPSNQEDVEAARRY VQFMGGWFAHPIFKNGDYNEVMKTRIRDRSLAAGLNKSRLPEFTESEKRRINGTYDFFGF NHYTTVLAYNLNYATAISSFDADRGVASIADRSWPDSGSFWLKMTPFGFRRILNWLKEEY NDPPIYVTENGVSQREETDLNDTARIYYLRTYINEALKAVQDKVDLRGYTVWSAMDNFEW ATGFSERFGLHFVNYSDPSLPRIPKASAKFYASVVRCNGFPDPATGPHACLHQPDAGPTI SPVRQEEVQFLGLMLGTTEAQTALYVLFSLVLLGVCGLAFLSYKYCKRSKQGKTQRSQQE LSPVSSF >5784 bp ATGGAGCTGTCTTGGCATGTAGTCTTTATTGCCCTGCTAAGTTTTTCATGCTGGGGGTCA GACTGGGAGTCTGATAGAAATTTCATTTCCACCGCTGGTCCTCTAACCAATGACTTGCTG CACAACCTGAGTGGTCTCCTGGGAGACCAGAGTTCTAACTTTGTAGCAGGGGACAAAGAC ATGTATGTTTGTCACCAGCCACTGCCCACTTTCCTGCCAGAATACTTCAGCAGTCTCCAT GCCAGTCAGATCACCCATTATAAGGTATTTCTGTCATGGGCACAGCTCCTCCCAGCAGGA AGCACCCAGAATCCAGACGAGAAAACAGTGCAGTGCTACCGGCGACTCCTCAAGGCCCTC AAGACTGCACGGCTTCAGCCCATGGTCATCCTGCACCACCAGACCCTCCCTGCCAGCACC CTCCGGAGAACCGAAGCCTTTGCTGACCTCTTCGCCGACTATGCCACATTCGCCTTCCAC TCCTTCGGGGACCTAGTTGGGATCTGGTTCACCTTCAGTGACTTGGAGGAAGTGATCAAG GAGCTTCCCCACCAGGAATCAAGAGCGTCACAACTCCAGACCCTCAGTGATGCCCACAGA AAAGCCTATGAGATTTACCACGAAAGCTATGCTTTTCAGGGCGGAAAACTCTCTGTTGTC CTGCGAGCTGAAGATATCCCGGAGCTCCTGCTAGAACCACCCATATCTGCGCTTGCCCAG GACACGGTCGATTTCCTCTCTCTTGATTTGTCTTATGAATGCCAAAATGAGGCAAGTCTG CGGCAGAAGCTGAGTAAATTGCAGACCATTGAGCCAAAAGTGAAAGTTTTCATCTTCAAC CTAAAACTCCCAGACTGCCCCTCCACCATGAAGAACCCAGCCAGTCTGCTCTTCAGCCTT TTTGAAGCCATAAATAAAGACCAAGTGCTCACCATTGGGTTTGATATTAATGAGTTTCTG AGTTGTTCATCAAGTTCCAAGAAAAGCATGTCTTGTTCTCTGACTGGCAGCCTGGCCCTT CAGCCTGACCAGCAGCAGGACCACGAGACCACGGACTCCTCTCCTGCCTCTGCCTATCAG AGAGTCTGGGAAGCATTTGCCAATCAGTCCAGAGCGGAAAGGGATGCCTTCCTGCAGGAT ACTTTCCCTGAAGGCTTCCTCTGGGGTGCCTCCACAGGAGCCTTTAACGTGGAAGGAGGC TGGGCCGAGGGTGGGAGAGGGGTGAGCATCTGGGATCCACGCAGGCCCCTGAACACCACT GAGGGCCAAGCGACGCTGGAGGTGGCCAGCGACAGTTACCACAAGGTAGCCTCTGACGTC GCCCTGCTTTGCGGCCTCCGGGCTCAGGTGTACAAGTTCTCCATCTCCTGGTCCCGGATC TTCCCCATGGGGCACGGGAGCAGCCCCAGCCTCCCAGGCGTTGCCTACTACAACAAGCTG ATTGACAGGCTACAGGATGCGGGCATCGAGCCCATGGCCACGCTGTTCCACTGGGACCTG CCTCAGGCCCTGCAGGATCATGGTGGATGGCAGAATGAGAGCGTGGTGGATGCCTTCCTG GACTATGCGGCCTTCTGCTTCTCCACATTTGGGGACCGTGTGAAGCTGTGGGTGACCTTC CATGAGCCGTGGGTGATGAGCTACGCAGGCTATGGCACCGGCCAGCACCCTCCCGGCATC TCTGACCCAGGAGTGGCCTCTTTTAAGGTGGCTCACTTGGTCCTCAAGGCTCATGCCAGA ACTTGGCACCACTACAACAGCCATCATCGCCCACAGCAGCAGGGGCACGTGGGCATTGTG CTGAACTCAGACTGGGCAGAACCCCTGTCTCCAGAGAGGCCTGAGGACCTGAGAGCCTCT GAGCGCTTCTTGCACTTCATGCTGGGCTGGTTTGCACACCCCGTCTTTGTGGATGGAGAC TACCCAGCCACCCTGAGGACCCAGATCCAACAGATGAACAGACAGTGCTCCCATCCTGTG GCTCAACTCCCCGAGTTCACAGAGGCAGAGAAGCAGCTCCTGAAAGGCTCTGCTGATTTT CTGGGTCTGTCGCATTACACCTCCCGCCTCATCAGCAACGCCCCACAAAACACCTGCATC CCTAGCTATGATACCATTGGAGGCTTCTCCCAACACGTGAACCATGTGTGGCCCCAGACC TCATCCTCTTGGATTCGTGTGGTGCCCTGGGGGATAAGGAGGCTGTTGCAGTTTGTATCC CTGGAATACACAAGAGGAAAAGTTCCAATATACCTTGCCGGGAATGGCATGCCCATAGGG GAAAGTGAAAATCTCTTTGATGATTCCTTAAGAGTAGACTACTTCAATCAATATATCAAT GAGGTGCTCAAGGCTATCAAGGAAGACTCTGTGGATGTTCGTTCCTACATTGCTCGTTCC CTCATTGATGGCTTCGAAGGCCCTTCTGGTTACAGCCAGCGGTTTGGCCTGCACCACGTC AACTTCAGCGACAGCAGCAAGTCAAGGACTCCCAGGAAATCTGCCTACTTTTTCACTAGC ATCATAGAAAAGAACGGTTTCCTCACCAAGGGGGCAAAAAGACTGCTACCACCTAATACA GTAAACCTCCCCTCCAAAGTCAGAGCCTTCACTTTTCCATCTGAGGTGCCCTCCAAGGCT AAAGTCGTTTGGGAAAAGTTCTCCAGCCAACCCAAGTTCGAAAGAGATTTGTTCTACCAC GGGACGTTTCGGGATGACTTTCTGTGGGGCGTGTCCTCTTCCGCTTATCAGATTGAAGGC GCGTGGGATGCCGATGGCAAAGGCCCCAGCATCTGGGATAACTTTACCCACACACCAGGG AGCAATGTGAAAGACAATGCCACTGGAGACATCGCCTGTGACAGCTATCACCAGCTGGAT GCCGATCTGAATATGCTCCGAGCTTTGAAGGTGAAGGCCTACCGCTTCTCTATCTCCTGG TCTCGGATTTTCCCAACTGGGAGAAACAGCTCTATCAACAGTCATGGGGTTGATTATTAC AACAGGCTGATCAATGGCTTGGTGGCAAGCAACATCTTTCCCATGGTGACATTGTTCCAT TGGGACCTGCCCCAGGCCCTCCAGGATATCGGAGGCTGGGAGAATCCTGCCTTGATTGAC TTGTTTGACAGCTACGCAGACTTTTGTTTCCAGACCTTTGGTGATAGAGTCAAGTTTTGG ATGACTTTTAATGAGCCCATGTACCTGGCATGGCTAGGTTATGGCTCAGGGGAATTTCCC CCAGGGGTGAAGGACCCAGGCTGGGCACCATATAGGATAGCCCACACCGTCATCAAAGCC CATGCCAGAGTCTATCACACGTACGATGAGAAATACAGGCAGGAGCAGAAGGGGGTCATC TCGCTGAGCCTCAGTACACACTGGGCAGAGCCCAAGTCACCAGGGGTCCCCAGAGATGTG GAAGCCGCTGACCGAATGCTGCAGTTCTCCCTGGGCTGGTTTGCTCACCCCATTTTTAGA AACGGAGACTATCCTGACACCATGAAGTGGAAAGTGGGGAACAGGAGTGAACTGCAGCAC TTAGCCACCTCCCGCCTGCCAAGCTTCACTGAGGAAGAGAAGAGGTTCATCAGGGCGACG GCCGACGTCTTCTGCCTCAACACGTACTACTCCAGAATCGTGCAGCACAAAACACCCAGG CTAAACCCACCCTCCTACGAAGACGACCAGGAGATGGCTGAGGAGGAGGACCCTTCGTGG CCTTCCACGGCAATGAACAGAGCTGCGCCCTGGGGGACGCGAAGGCTGCTGAACTGGATC AAGGAAGAGTATGGTGACATCCCCATTTACATCACCGAAAACGGAGTGGGGCTGACCAAT CCGAACACGGAGGATACTGATAGGATATTTTACCACAAAACCTACATCAATGAGGCTTTG AAAGCCTACAGGCTCGATGGTATAGACCTTCGAGGGTATGTCGCCTGGTCTCTGATGGAC AACTTTGAGTGGCTAAATGGCTACACGGTCAAGTTTGGACTGTACCATGTTGATTTCAAC AACACGAACAGGCCTCGCACAGCAAGAGCCTCCGCCAGGTACTACACAGAGGTCATTACC AACAACGGCATGCCACTGGCCAGGGAGGATGAGTTTCTGTACGGACGGTTTCCTGAGGGC TTCATCTGGAGTGCAGCTTCTGCTGCATATCAGATTGAAGGTGCGTGGAGAGCAGATGGC AAAGGACTCAGCATTTGGGACACGTTTTCTCACACACCACTGAGGGTTGAGAACGATGCC ATTGGAGACGTGGCCTGTGACAGTTATCACAAGATTGCTGAGGATCTGGTCACCCTGCAG AACCTGGGTGTGTCCCACTACCGTTTTTCCATCTCCTGGTCTCGCATCCTCCCTGATGGA ACCACCAGGTACATCAATGAAGCGGGCCTGAACTACTACGTGAGGCTCATCGATACACTG CTGGCCGCCAGCATCCAGCCCCAGGTGACCATTTACCACTGGGACCTACCACAGACGCTC CAAGATGTAGGAGGCTGGGAGAATGAGACCATCGTGCAGCGGTTTAAGGAGTATGCAGAT GTGCTCTTCCAGAGGCTGGGAGACAAGGTGAAGTTTTGGATCACGTTGAATGAGCCCTTT GTCATTGCTTACCAGGGCTATGGCTACGGAACAGCAGCTCCAGGAGTCTCCAATAGGCCT GGCACTGCCCCCTACATTGTTGGCCACAATCTAATAAAGGCTCATGCTGAGGCCTGGCAT CTGTACAACGATGTGTACCGCGCCAGTCAAGGTGGCGTGATTTCCATCACCATCAGCAGT GACTGGGCTGAACCCAGAGATCCCTCTAACCAGGAGGATGTGGAGGCAGCCAGGAGATAT GTTCAGTTCATGGGAGGCTGGTTTGCACATCCTATTTTCAAGAATGGAGATTACAATGAG GTGATGAAGACGCGGATCCGTGACAGGAGCTTGGCTGCAGGCCTCAACAAGTCTCGGCTG CCAGAATTTACAGAGAGTGAGAAGAGGAGGATCAACGGCACCTATGACTTTTTTGGGTTC AATCACTACACCACTGTCCTCGCCTACAACCTCAACTATGCCACTGCCATCTCTTCTTTT GATGCAGACAGAGGAGTTGCTTCCATCGCAGATCGCTCGTGGCCAGACTCTGGCTCCTTC TGGCTGAAGATGACGCCTTTTGGCTTCAGGAGGATCCTGAACTGGTTAAAGGAGGAATAC AATGACCCTCCAATTTATGTCACAGAGAATGGAGTGTCCCAGCGGGAAGAAACAGACCTC AATGACACTGCAAGGATCTACTACCTTCGGACTTACATCAATGAGGCCCTCAAAGCTGTG CAGGACAAGGTGGACCTTCGAGGATACACAGTTTGGAGTGCGATGGACAATTTTGAGTGG GCCACAGGCTTTTCAGAGAGATTTGGTCTGCATTTTGTGAACTACAGTGACCCTTCTCTG CCAAGGATCCCCAAAGCATCAGCGAAGTTCTACGCCTCTGTGGTCCGATGCAATGGCTTC CCTGACCCCGCTACAGGGCCTCACGCTTGTCTCCACCAGCCAGATGCTGGACCCACCATC AGCCCCGTGAGACAGGAGGAGGTGCAGTTCCTGGGGCTAATGCTCGGCACCACAGAAGCA CAGACAGCTTTGTACGTTCTCTTTTCTCTTGTGCTTCTTGGAGTCTGTGGCTTGGCATTT CTGTCATACAAGTACTGCAAGCGCTCTAAGCAAGGGAAAACACAACGAAGCCAACAGGAA TTGAGCCCGGTGTCTTCATTCTGA PF00232 Glyco_hydro_1 function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "
drug:(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol	" experimental This compound belongs to the aminocyclitols and derivatives. These are cyclitols with at least one hydroxyl group replace by an amino group. Aminocyclitols and Derivatives Organic Compounds Organooxygen Compounds Alcohols and Polyols Cyclic Alcohols and Derivatives Secondary Alcohols 1,2-Diols Primary Alcohols Dialkylamines Polyamines secondary alcohol 1,2-diol polyol secondary amine primary alcohol secondary aliphatic amine polyamine amine organonitrogen compound logP 0.95 ALOGPS logS -1.4 ALOGPS Water Solubility 1.13e+01 g/l ALOGPS logP 0.4 ChemAxon IUPAC Name (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol ChemAxon Traditional IUPAC Name (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol ChemAxon Molecular Weight 287.3951 ChemAxon Monoisotopic Weight 287.209658421 ChemAxon SMILES [H][C@@]1(O)C(CO)=C[C@@]([H])(NCCCCCCCC)[C@]([H])(O)[C@@]1([H])O ChemAxon Molecular Formula C15H29NO4 ChemAxon InChI InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1 ChemAxon InChIKey InChIKey=UPZUHYMBTUUPML-KBXIAJHMSA-N ChemAxon Polar Surface Area (PSA) 92.95 ChemAxon Refractivity 78.94 ChemAxon Polarizability 33.42 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.83 ChemAxon pKa (strongest basic) 8.47 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9817381 PubChem Substance 99444792 ChemSpider 7993131 PDB OEV BE0003505 Alpha-mannosidase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Alpha-mannosidase 2 Carbohydrate transport and metabolism Catalyzes the first committed step in the biosynthesis of complex N-glycans. It controls conversion of high mannose to complex N-glycans; the final hydrolytic step in the N-glycan maturation pathway MAN2A1 Golgi apparatus membrane 6-26 7.61 131142.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6824 GenAtlas MAN2A1 GenBank Gene Database D63998 UniProtKB Q16706 UniProt Accession MA2A1_HUMAN Alpha-mannosidase II EC 3.2.1.114 Golgi alpha- mannosidase II MAN II Mannosidase alpha class 2A member 1 Mannosyl- oligosaccharide 1,3-1,6-alpha-mannosidase >Alpha-mannosidase 2 MKLSRQFTVFGSAIFCVVIFSLYLMLDRGHLDYPRNPRREGSFPQGQLSMLQEKIDHLER LLAENNEIISNIRDSVINLSESVEDGPKSSQSNFSQGAGSHLLPSQLSLSVDTADCLFAS QSGSHNSDVQMLDVYSLISFDNPDGGVWKQGFDITYESNEWDTEPLQVFVVPHSHNDPGW LKTFNDYFRDKTQYIFNNMVLKLKEDSRRKFIWSEISYLSKWWDIIDIQKKDAVKSLIEN GQLEIVTGGWVMPDEATPHYFALIDQLIEGHQWLENNIGVKPRSGWAIDPFGHSPTMAYL LNRAGLSHMLIQRVHYAVKKHFALHKTLEFFWRQNWDLGSVTDILCHMMPFYSYDIPHTC GPDPKICCQFDFKRLPGGRFGCPWGVPPETIHPGNVQSRARMLLDQYRKKSKLFRTKVLL APLGDDFRYCEYTEWDLQFKNYQQLFDYMNSQSKFKVKIQFGTLSDFFDALDKADETQRD KGQSMFPVLSGDFFTYADRDDHYWSGYFTSRPFYKRMDRIMESHLRAAEILYYFALRQAH KYKINKFLSSSLYTALTEARRNLGLFQHHDAITGTAKDWVVVDYGTRLFHSLMVLEKIIG NSAFLLILKDKLTYDSYSPDTFLEMDLKQKSQDSLPQKNIIRLSAEPRYLVVYNPLEQDR ISLVSVYVSSPTVQVFSASGKPVEVQVSAVWDTANTISETAYEISFRAHIPPLGLKVYKI LESASSNSHLADYVLYKNKVEDSGIFTIKNMINTEEGITLENSFVLLRFDQTGLMKQMMT KEDGKHHEVNVQFSWYGTTIKRDKSGAYLFLPDGNAKPYVYTTPPFVRVTHGRIYSEVTC FFDHVTHRVRLYHIQGIEGQSVEVSNIVDIRKVYNREIAMKISSDIKSQNRFYTDLNGYQ IQPRMTLSKLPLQANVYPMTTMAYIQDAKHRLTLLSAQSLGVSSLNSGQIEVIMDRRLMQ DDNRGLEQGIQDNKITANLFRILLEKRSAVNTEEEKKSVSYPSLLSHITSSLMNHPVIPM ANKFSSPTLELQGEFSPLQSSLPCDIHLVNLRTIQSKVGNGHSNEAALILHRKGFDCRFS SKGTGLFCSTTQGKILVQKLLNKFIVESLTPSSLSLMHSPPGTQNISEINLSPMEISTFR IQLR PF09261 Alpha-mann_mid PF01074 Glyco_hydro_38 PF07748 Glyco_hydro_38C function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function mannosidase activity function alpha-mannosidase activity function hydrolase activity process macromolecule metabolism process carbohydrate metabolism process alcohol metabolism process monosaccharide metabolism process hexose metabolism process physiological process process mannose metabolism process metabolism process cellular metabolism "
drug:(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL	" experimental This compound belongs to the gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Gamma Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzamides Benzoyl Derivatives Cyclohexanols Secondary Carboxylic Acid Amides Cyclic Alcohols and Derivatives Carboxylic Acids Polyamines Enolates benzamide benzoyl cyclohexanol benzene cyclic alcohol carboxamide group secondary carboxylic acid amide secondary alcohol enolate polyamine carboxylic acid amine organonitrogen compound alcohol logP 3.3 ALOGPS logS -5.1 ALOGPS Water Solubility 2.98e-03 g/l ALOGPS logP 3.28 ChemAxon IUPAC Name 4-({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]phenyl}formamido)butanoic acid ChemAxon Traditional IUPAC Name 4-({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]phenyl}formamido)butanoic acid ChemAxon Molecular Weight 381.4648 ChemAxon Monoisotopic Weight 381.194008357 ChemAxon SMILES [H][C@]1(O)C[C@]([H])(CC[C@]1([H])C1=CC=C(C=C1)C(=O)NCCCC(O)=O)C1=CC=CC=C1 ChemAxon Molecular Formula C23H27NO4 ChemAxon InChI InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1 ChemAxon InChIKey InChIKey=OBWILOKKNDYPLX-HBMCJLEFSA-N ChemAxon Polar Surface Area (PSA) 86.63 ChemAxon Refractivity 108 ChemAxon Polarizability 43.82 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 4.14 ChemAxon pKa (strongest basic) -0.49 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon ChEBI 43278 PubChem Compound 444394 PubChem Substance 99444380 ChemSpider 392337 PDB HOP BE0004119 Uncharacterized protein Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Uncharacterized protein Involved in protein binding None 7.7 25701.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:5732 GenBank Gene Database BC005332 GenBank Protein Database 13529116 UniProtKB Q7Z3Y4 UniProt Accession Q7Z3Y4_HUMAN >Putative uncharacterized protein MDMRVLAQLLGLLLLCFPGARCDIQMTQSPSSLSASVGDTVTITCRASQDISNYLAWFQQ KPGKAPKSLIYGASSLQSGVQSKFSGSGSGTDFTLTISSLQPEDFATYYCQQYKSYPVTF GQGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGN SQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC >711 bp ATGGACATGAGAGTCCTCGCTCAGCTCCTGGGGCTCCTGCTGCTCTGTTTCCCAGGTGCC AGATGTGACATCCAGATGACCCAGTCTCCATCCTCACTGTCTGCATCTGTCGGAGACACA GTCACCATCACTTGTCGGGCGAGTCAGGACATTAGCAATTATTTAGCCTGGTTTCAGCAG AAACCAGGGAAAGCCCCTAAGTCCCTGATCTATGGTGCATCCAGTTTGCAAAGTGGGGTC CAATCAAAGTTCAGCGGCAGTGGATCTGGGACAGATTTCACTCTCACCATCAGCAGCCTG CAGCCTGAAGATTTTGCAACTTATTACTGCCAACAGTATAAAAGTTATCCTGTCACTTTT GGCCAGGGGACCAAGCTGGAGATCAAACGAACTGTGGCTGCACCATCTGTCTTCATCTTC CCGCCATCTGATGAGCAGTTGAAATCTGGAACTGCCTCTGTTGTGTGCCTGCTGAATAAC TTCTATCCCAGAGAGGCCAAAGTACAGTGGAAGGTGGATAACGCCCTCCAATCGGGTAAC TCCCAGGAGAGTGTCACAGAGCAGGACAGCAAGGACAGCACCTACAGCCTCAGCAGCACC CTGACGCTGAGCAAAGCAGACTACGAGAAACACAAAGTCTACGCCTGCGAAGTCACCCAT CAGGGCCTGAGCTCGCCCGTCACAAAGAGCTTCAACAGGGGAGAGTGTTAG PF07686 V-set PF07654 C1-set BE0002815 Ig gamma-1 chain C region Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ig gamma-1 chain C region IGHG1 14q32.33 None 8.31 36106.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5525 GenAtlas IGHG1 UniProtKB P01857 UniProt Accession IGHG1_HUMAN >Ig gamma-1 chain C region ASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSS GLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGG PSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYN STYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDE LTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRW QQGNVFSCSVMHEALHNHYTQKSLSLSPGK PF07654 C1-set BE0003836 Ig kappa chain C region Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ig kappa chain C region Involved in antigen binding IGKC 2p12 None 5.68 11608.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:5716 GeneCards IGKC GenBank Gene Database J00241 GenBank Protein Database 185945 UniProtKB P01834 UniProt Accession IGKC_HUMAN >Ig kappa chain C region TVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDS KDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC PF07654 C1-set "
drug:(1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE	" experimental This compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof. Anisoles Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Alkyl Aryl Ethers Secondary Carboxylic Acid Amides Primary Carboxylic Acid Amides Enolates Carboxylic Acids Polyamines alkyl aryl ether primary carboxylic acid amide secondary carboxylic acid amide carboxamide group enolate polyamine carboxylic acid derivative ether carboxylic acid amine organonitrogen compound logP 2.84 ALOGPS logS -4.5 ALOGPS Water Solubility 1.17e-02 g/l ALOGPS logP 2.41 ChemAxon IUPAC Name (1s,3R,4s,5S,7s)-4-[2-(4-methoxyphenoxy)-2-methylpropanamido]adamantane-1-carboxamide ChemAxon Traditional IUPAC Name (1s,3R,4s,5S,7s)-4-[2-(4-methoxyphenoxy)-2-methylpropanamido]adamantane-1-carboxamide ChemAxon Molecular Weight 386.4846 ChemAxon Monoisotopic Weight 386.220557458 ChemAxon SMILES [H][C@@]12C[C@@]3([H])C[C@@](C1)(C[C@@]([H])(C2)[C@@]3([H])NC(=O)C(C)(C)OC1=CC=C(OC)C=C1)C(N)=O ChemAxon Molecular Formula C22H30N2O4 ChemAxon InChI InChI=1S/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/t13-,14-,15+,18-,22- ChemAxon InChIKey InChIKey=MNVKIDPRYUGTTG-YINOZDTMSA-N ChemAxon Polar Surface Area (PSA) 90.65 ChemAxon Refractivity 104.46 ChemAxon Polarizability 42.32 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.84 ChemAxon pKa (strongest basic) 0.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 15942677 PubChem Substance 99444751 PDB NN4 BE0000329 Corticosteroid 11-beta-dehydrogenase isozyme 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Corticosteroid 11-beta-dehydrogenase isozyme 1 Lipid transport and metabolism Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7- ketocholesterol to 7-beta-hydroxycholesterol HSD11B1 1q32-q41 Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass type II membrane protein 7-23 8.77 32270.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5208 GenAtlas HSD11B1 GeneCards HSD11B1 GenBank Gene Database M76665 GenBank Protein Database 179475 UniProtKB P28845 UniProt Accession DHI1_HUMAN 11-beta-HSD1 11-beta-hydroxysteroid dehydrogenase 1 11-DH EC 1.1.1.146 >Corticosteroid 11-beta-dehydrogenase isozyme 1 AFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHV VVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHI TNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVA AYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEEC ALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK >879 bp ATGGCTTTTATGAAAAAATATCTCCTCCCCATTCTGGGGCTCTTCATGGCCTACTACTAC TATTCTGCAAACGAGGAATTCAGACCAGAGATGCTCCAAGGAAAGAAAGTGATTGTCACA GGGGCCAGCAAAGGGATCGGAAGAGAGATGGCTTATCATCTGGCGAAGATGGGAGCCCAT GTGGTGGTGACAGCGAGGTCAAAAGAAACTCTACAGAAGGTGGTATCCCACTGCCTGGAG CTTGGAGCAGCCTCAGCACACTACATTGCTGGCACCATGGAAGACATGACCTTCGCAGAG CAATTTGTTGCCCAAGCAGGAAAGCTCATGGGAGGACTAGACATGCTCATTCTCAACCAC ATCACCAACACTTCTTTGAATCTTTTTCATGATGATATTCACCATGTGCGCAAAAGCATG GAAGTCAACTTCCTCAGTTACGTGGTCCTGACTGTAGCTGCCTTGCCCATGCTGAAGCAG AGCAATGGAAGCATTGTTGTCGTCTCCTCTCTGGCTGGGAAAGTGGCTTATCCAATGGTT GCTGCCTATTCTGCAAGCAAGTTTGCTTTGGATGGGTTCTTCTCCTCCATCAGAAAGGAA TATTCAGTGTCCAGGGTCAATGTATCAATCACTCTCTGTGTTCTTGGCCTCATAGACACA GAAACAGCCATGAAGGCAGTTTCTGGGATAGTCCATATGCAAGCAGCTCCAAAGGAGGAA TGTGCCCTGGAGATCATCAAAGGGGGAGCTCTGCGCCAAGAAGAAGTGTATTATGACAGC TCACTCTGGACCACTCTTCTGATCAGAAATCCATGCAGGAAGATCCTGGAATTTCTCTAC TCAACGAGCTATAATATGGACAGATTCATAAACAAGTAG PF00106 adh_short function catalytic activity function oxidoreductase activity process physiological process process metabolism "
drug:(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid	" experimental This compound belongs to the phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Phenylquinolines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Phenylquinolines Phenylpyridines Phenylpyrrolidines Phenol Ethers Alkyl Aryl Ethers Pyrrolidones Cyclopropanecarboxylic Acids Pyrroles Lactams Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates 2-phenylpyridine 2-phenylpyrrolidine phenol ether alkyl aryl ether cyclopropanecarboxylic acid pyrrolidone cyclopropanecarboxylic acid or derivative pyridine benzene pyrrolidine pyrrole secondary carboxylic acid amide lactam carboxamide group enolate polyamine ether carboxylic acid carboxylic acid derivative organonitrogen compound logP 4.59 ALOGPS logS -6 ALOGPS Water Solubility 5.13e-04 g/l ALOGPS logP 4.3 ChemAxon IUPAC Name (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid ChemAxon Traditional IUPAC Name (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid ChemAxon Molecular Weight 464.5119 ChemAxon Monoisotopic Weight 464.173607266 ChemAxon SMILES [H][C@@]1(C[C@@]11C[C@]([H])(NC1=O)C1=CC=C(OCC2=CC(=NC3=C2C=CC=C3)C2=CC=CC=C2)C=C1)C(O)=O ChemAxon Molecular Formula C29H24N2O4 ChemAxon InChI InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1 ChemAxon InChIKey InChIKey=BFZXMIUWGSTUAL-ZSOKXDGFSA-N ChemAxon Polar Surface Area (PSA) 88.52 ChemAxon Refractivity 129.82 ChemAxon Polarizability 50.58 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.09 ChemAxon pKa (strongest basic) 3.46 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 25049750 PubChem Substance 99443660 PDB 642 BE0003754 Disintegrin and metalloproteinase domain-containing protein 17 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Disintegrin and metalloproteinase domain-containing protein 17 Involved in integrin binding Cleaves the membrane-bound precursor of TNF-alpha to its mature soluble form. Responsible for the proteolytic release of several other cell-surface proteins, including p75 TNF-receptor, interleukin 1 receptor type II, p55 TNF-receptor, transforming growth factor-alpha, L-selectin, growth hormone receptor, MUC1 and the amyloid precursor protein. Also involved in the activation of Notch pathway (By similarity) ADAM17 2p25 Membrane 672-692 5.5 93020.2 Human HUGO Gene Nomenclature Committee (HGNC) GNC:195 GeneCards ADAM17 GenBank Gene Database U86755 GenBank Protein Database 1857673 UniProtKB P78536 UniProt Accession ADA17_HUMAN ADAM 17 CD156b antigen Snake venom-like protease TNF-alpha convertase TNF-alpha-converting enzyme >Disintegrin and metalloproteinase domain-containing protein 17 MRQSLLFLTSVVPFVLAPRPPDDPGFGPHQRLEKLDSLLSDYDILSLSNIQQHSVRKRDL QTSTHVETLLTFSALKRHFKLYLTSSTERFSQNFKVVVVDGKNESEYTVKWQDFFTGHVV GEPDSRVLAHIRDDDVIIRINTDGAEYNIEPLWRFVNDTKDKRMLVYKSEDIKNVSRLQS PKVCGYLKVDNEELLPKGLVDREPPEELVHRVKRRADPDPMKNTCKLLVVADHRFYRYMG RGEESTTTNYLIELIDRVDDIYRNTSWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNM AKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANS HGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGL AECAPNEDQGGKYVMYPIAVSGDHENNKMFSNCSKQSIYKTIESKAQECFQERSNKVCGN SRVDEGEECDPGIMYLNNDTCCNSDCTLKEGVQCSDRNSPCCKNCQFETAQKKCQEAINA TCKGVSYCTGNSSECPPPGNAEDDTVCLDLGKCKDGKCIPFCEREQQLESCACNETDNSC KVCCRDLSGRCVPYVDAEQKNLFLRKGKPCTVGFCDMNGKCEKRVQDVIERFWDFIDQLS INTFGKFLADNIVGSVLVFSLIFWIPFSILVHCVDKKLDKQYESLSLFHPSNVEMLSSMD SASVRIIKPFPAPQTPGRLQPAPVIPSAPAAPKLDHQRMDTIQEDPSTDSHMDEDGFEKD PFPNSSTAAKSFEDLTDHPVTRSEKAASFKLQRQNRVDSKETEC >2475 bp ATGAGGCAGTCTCTCCTATTCCTGACCAGCGTGGTTCCTTTCGTGCTGGCGCCGCGACCT CCGGATGACCCGGGCTTCGGCCCCCACCAGAGACTCGAGAAGCTTGATTCTTTGCTCTCA GACTACGATATTCTCTCTTTATCTAATATCCAGCAGCATTCGGTAAGAAAAAGAGATCTA CAGACTTCAACACATGTAGAAACACTACTAACTTTTTCAGCTTTGAAAAGGCATTTTAAA TTATACCTGACATCAAGTACTGAACGTTTTTCACAAAATTTCAAGGTCGTGGTGGTGGAT GGTAAAAACGAAAGCGAGTACACTGTAAAATGGCAGGACTTCTTCACTGGACACGTGGTT GGTGAGCCTGACTCTAGGGTTCTAGCCCACATAAGAGATGATGATGTTATAATCAGAATC AACACAGATGGGGCCGAATATAACATAGAGCCACTTTGGAGATTTGTTAATGATACCAAA GACAAAAGAATGTTAGTTTATAAATCTGAAGATATCAAGAATGTTTCACGTTTGCAGTCT CCAAAAGTGTGTGGTTATTTAAAAGTGGATAATGAAGAGTTGCTCCCAAAAGGGTTAGTA GACAGAGAACCACCTGAAGAGCTTGTTCATCGAGTGAAAAGAAGAGCTGACCCAGATCCC ATGAAGAACACGTGTAAATTATTGGTGGTAGCAGATCATCGCTTCTACAGATACATGGGC AGAGGGGAAGAGAGTACAACTACAAATTACTTAATAGAGCTAATTGACAGAGTTGATGAC ATCTATCGGAACACTTCATGGGATAATGCAGGTTTTAAAGGCTATGGAATACAGATAGAG CAGATTCGCATTCTCAAGTCTCCACAAGAGGTAAAACCTGGTGAAAAGCACTACAACATG GCAAAAAGTTACCCAAATGAAGAAAAGGATGCTTGGGATGTGAAGATGTTGCTAGAGCAA TTTAGCTTTGATATAGCTGAGGAAGCATCTAAAGTTTGCTTGGCACACCTTTTCACATAC CAAGATTTTGATATGGGAACTCTTGGATTAGCTTATGTTGGCTCTCCCAGAGCAAACAGC CATGGAGGTGTTTGTCCAAAGGCTTATTATAGCCCAGTTGGGAAGAAAAATATCTATTTG AATAGTGGTTTGACGAGCACAAAGAATTATGGTAAAACCATCCTTACAAAGGAAGCTGAC CTGGTTACAACTCATGAATTGGGACATAATTTTGGAGCAGAACATGATCCGGATGGTCTA GCAGAATGTGCCCCGAATGAGGACCAGGGAGGGAAATATGTCATGTATCCCATAGCTGTG AGTGGCGATCACGAGAACAATAAGATGTTTTCAAACTGCAGTAAACAATCAATCTATAAG ACCATTGAAAGTAAGGCCCAGGAGTGTTTTCAAGAACGCAGCAATAAAGTTTGTGGGAAC TCGAGGGTGGATGAAGGAGAAGAGTGTGATCCTGGCATCATGTATCTGAACAACGACACC TGCTGCAACAGCGACTGCACGTTGAAGGAAGGTGTCCAGTGCAGTGACAGGAACAGTCCT TGCTGTAAAAACTGTCAGTTTGAGACTGCCCAGAAGAAGTGCCAGGAGGCGATTAATGCT ACTTGCAAAGGCGTGTCCTACTGCACAGGTAATAGCAGTGAGTGCCCGCCTCCAGGAAAT GCTGAAGATGACACTGTTTGCTTGGATCTTGGCAAGTGTAAGGATGGGAAATGCATCCCT TTCTGCGAGAGGGAACAGCAGCTGGAGTCCTGTGCATGTAATGAAACTGACAACTCCTGC AAGGTGTGCTGCAGGGACCTTTCTGGCCGCTGTGTGCCCTATGTCGATGCTGAACAAAAG AACTTATTTTTGAGGAAAGGAAAGCCCTGTACAGTAGGATTTTGTGACATGAATGGCAAA TGTGAGAAACGAGTACAGGATGTAATTGAACGATTTTGGGATTTCATTGACCAGCTGAGC ATCAATACTTTTGGAAAGTTTTTAGCAGACAACATCGTTGGGTCTGTCCTGGTTTTCTCC TTGATATTTTGGATTCCTTTCAGCATTCTTGTCCATTGTGTGGATAAGAAATTGGATAAA CAGTATGAATCTCTGTCTCTGTTTCACCCCAGTAACGTCGAAATGCTGAGCAGCATGGAT TCTGCATCGGTTCGCATTATCAAACCCTTTCCTGCGCCCCAGACTCCAGGCCGCCTGCAG CCTGCCCCTGTGATCCCTTCGGCGCCAGCAGCTCCAAAACTGGACCACCAGAGAATGGAC ACCATCCAGGAAGACCCCAGCACAGACTCACATATGGACGAGGATGGGTTTGAGAAGGAC CCCTTCCCAAATAGCAGCACAGCTGCCAAGTCATTTGAGGATCTCACGGACCATCCGGTC ACCAGAAGTGAAAAGGCTGCCTCCTTTAAACTGCAGCGTCAGAATCGTGTTGACAGCAAA GAAACAGAGTGCTAA PF01421 Reprolysin PF00200 Disintegrin component extracellular matrix component extracellular matrix (sensu Metazoa) function catalytic activity function peptidase activity function hydrolase activity function endopeptidase activity function ion binding function metallopeptidase activity function cation binding function metalloendopeptidase activity function transition metal ion binding function zinc ion binding function binding process cellular protein metabolism process metabolism process macromolecule metabolism process proteolysis process physiological process process protein metabolism "
drug:(1S,3S,5S)-2-{(2S)-2-amino-2-[(1R,3S,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl]acetyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues N-Acylpiperidines Cyclohexanols Pyrrolidines Tertiary Alcohols Tertiary Carboxylic Acid Amides Tertiary Amines Cyclic Alcohols and Derivatives Nitriles Enolates Polyamines Carboxylic Acids Monoalkylamines n-acyl-piperidine cyclohexanol piperidine tertiary carboxylic acid amide pyrrolidine tertiary alcohol cyclic alcohol tertiary amine carboxamide group carboxylic acid carbonitrile enolate polyamine nitrile amine alcohol organonitrogen compound primary amine primary aliphatic amine logP 0.88 ALOGPS logS -2.1 ALOGPS Water Solubility 2.26e+00 g/l ALOGPS logP -0.08 ChemAxon IUPAC Name (1S,3S,5S)-2-[(2S)-2-amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile ChemAxon Traditional IUPAC Name (1S,3S,5S)-2-[(2S)-2-amino-2-[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile ChemAxon Molecular Weight 315.41 ChemAxon Monoisotopic Weight 315.194677059 ChemAxon SMILES [H][C@@](N)(C(=O)N1[C@@]2([H])C[C@@]2([H])C[C@@]1([H])C#N)[C@]12C[C@@]3([H])C[C@]([H])(C[C@](O)(C3)C1)C2 ChemAxon Molecular Formula C18H25N3O2 ChemAxon InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11+,12-,13+,14+,15-,17+,18-/m1/s1 ChemAxon InChIKey InChIKey=QGJUIPDUBHWZPV-YQBUGCKMSA-N ChemAxon Polar Surface Area (PSA) 90.35 ChemAxon Refractivity 83.99 ChemAxon Polarizability 33.84 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.74 ChemAxon pKa (strongest basic) 7.9 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11235729 PubChem Substance 99443936 PDB BJM BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid	" experimental This compound belongs to the triquinane sesquiterpenes. Triquinane Sesquiterpenes Organic Compounds Lipids Prenol Lipids Sesquiterpenes Polyamines Enolates Carboxylic Acids enolate polyamine carboxylic acid carboxylic acid derivative logP 3.59 ALOGPS logS -3.8 ALOGPS Water Solubility 4.15e-02 g/l ALOGPS logP 3.29 ChemAxon IUPAC Name (1S,2S,5S,8R)-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylic acid ChemAxon Traditional IUPAC Name (1S,2S,5S,8R)-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylic acid ChemAxon Molecular Weight 234.334 ChemAxon Monoisotopic Weight 234.161979948 ChemAxon SMILES [H][C@]1(C)CC[C@]2([H])C(=C[C@@]3([H])CC(C)(C)C[C@@]123)C(O)=O ChemAxon Molecular Formula C15H22O2 ChemAxon InChI InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1 ChemAxon InChIKey InChIKey=DCFDRCCHOOORSB-JOXOIDLHSA-N ChemAxon Polar Surface Area (PSA) 37.3 ChemAxon Refractivity 67.41 ChemAxon Polarizability 26.71 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.94 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937034 PubChem Substance 99443374 PDB 1PL BE0003748 1-deoxypentalenic acid 11-beta-hydroxylase Streptomyces avermitilis (strain ATCC 31267 / DSM 46492 / JCM 5070 / NCIMB 12804 / NRRL 8165 / MA-4680) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 1-deoxypentalenic acid 11-beta-hydroxylase ptlH None 5.68 32264.0 Streptomyces avermitilis (strain ATCC 31267 / DSM 46492 / JCM 5070 / NCIMB 12804 / NRRL 8165 / MA-4680) GeneCards ptlH GenBank Gene Database BA000030 GenBank Protein Database 29603637 UniProtKB Q82IZ1 UniProt Accession PTLH_STRAW Fe(II)/alpha-ketoglutarate dependent hydroxylase >1-deoxypentalenic acid 11-beta hydroxylase MTNVTGDYTDCTPLLGDRAALDSFYEEHGYLFLRNVLDRDLVKTVAEQMREGLVALGAAD PHATLEELTIDSFESVDEVAMHDYVKYDAFWNNPSTIKVFEQVFGEPVFVFLSTTIRYYP SQAGSEEPSFHYLTPFHQDGFYIGPNQDFRTFWIPLIRTTRESGGVALADGSHRRGKRDH VLNESFRRFGHPVRGIPPTEVSEDEHLLHSPMEPGDILLFHAHMCHKSIPNLSKDPRLMR MSMDTRVQPAKSHRGFNAMTPWTESAKDASKGIMAKITGTPTDVE >234 bp GTGCCCCCTCAGGGAGCCCGTGGCACGATCGTGTCAGCTACCGGGTCCGGCAAAACGAGC ATGGCCGCCGCGAGCACGCTGAACTGCTTCCCCGAAGGCCGGATCCTCGTGACCGTGCCG ACCCTGGACCTGCTCGCACAGACCGCCCAGGCGTGGCGGGCAGTCGGCCACCACTCCCCC ATGATCGCGGTGTGCTCGCTGGAGAACGACCCAGTGCTGAACGAGCGGACCTGA PF05721 PhyH "
drug:(1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID	" experimental This compound belongs to the isoindoles. These are heteropolycyclic compounds whose structure contain isoindole, a benzo-fused pyrrole. Isoindoles Organic Compounds Heterocyclic Compounds Isoindoles and Derivatives Isoindoles Pyrroline Carboxylic Acids Enolates Ethers Polyamines Enamines Carboxylic Acids Aldehydes pyrroline carboxylic acid or derivative pyrroline carboxylic acid pyrroline polyamine enolate carboxylic acid derivative ether enamine carboxylic acid organonitrogen compound aldehyde logP 2.45 ALOGPS logS -3.2 ALOGPS Water Solubility 2.06e-01 g/l ALOGPS logP 2.1 ChemAxon IUPAC Name (1S,4R,7aR)-4-butoxy-1-[(2R)-1-oxobutan-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid ChemAxon Traditional IUPAC Name (3S,3aR,7R)-7-butoxy-3-[(2R)-1-oxobutan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid ChemAxon Molecular Weight 309.4006 ChemAxon Monoisotopic Weight 309.194008357 ChemAxon SMILES [H][C@](CC)(C=O)[C@@]1([H])NC(C(O)=O)=C2[C@@]1([H])CCC[C@@]2([H])OCCCC ChemAxon Molecular Formula C17H27NO4 ChemAxon InChI InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1 ChemAxon InChIKey InChIKey=WRBRCIHZCYLBFW-KYEXWDHISA-N ChemAxon Polar Surface Area (PSA) 75.63 ChemAxon Refractivity 84.63 ChemAxon Polarizability 34.61 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.47 ChemAxon pKa (strongest basic) 1.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937124 PubChem Substance 99444580 PDB LK5 BE0001430 Beta-lactamase Enterobacter cloacae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 8.67 41302.0 Enterobacter cloacae GenBank Gene Database X07274 GenBank Protein Database 42261 UniProtKB P05364 UniProt Accession AMPC_ENTCL Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHY YTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQ WQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGA LAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQA YGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEA NTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLA NTSYPNPARVEAAYHILEALQ >1146 bp ATGATGAGAAAATCCCTTTGCTGCGCCCTGCTGCTCGGCATCTCTTGCTCTGCTCTCGCC ACGCCAGTGTCAGAAAAACAGCTGGCGGAGGTGGTCGCGAATACGATTACCCCGCTGATG AAAGCCCAGTCTGTTCCAGGCATGGCGGTGGCCGTTATTTATCAGGGAAAACCGCACTAT TACACATTTGGCAAGGCCGATATCGCGGCGAATAAACCCGTTACGCCTCAGACCCTGTTC GAGCTGGGTTCTATAAGTAAAACCTTCACCGGCGTTTTAGGTGGGGATGCCATTGCTCGC GGTGAAATTTCGCTGGACGATGCGGTGACCAGATACTGGCCACAGCTGACGGGCAAGCAG TGGCAGGGTATTCGTATGCTGGATCTCGCCACCTACACCGCTGGCGGCCTGCCGCTACAG GTACCGGATGAGGTCACGGATAACGCCTCCCTGCTGCGCTTTTATCAAAACTGGCAGCCG CAGTGGAAGCCTGGCACAACGCGTCTTTACGCCAACGCCAGCATCGGTCTTTTTGGTGCG CTGGCGGTCAAACCTTCTGGCATGCCCTATGAGCAGGCCATGACGACGCGGGTCCTTAAG CCGCTCAAGCTGGACCATACCTGGATTAACGTGCCGAAAGCGGAAGAGGCGCATTACGCC TGGGGCTATCGTGACGGTAAAGCGGTGCGCGTTTCGCCGGGTATGCTGGATGCACAAGCC TATGGCGTGAAAACCAACGTGCAGGATATGGCGAACTGGGTCATGGCAAACATGGCGCCG GAGAACGTTGCTGATGCCTCACTTAAGCAGGGCATCGCGCTGGCGCAGTCGCGCTACTGG CGTATCGGGTCAATGTATCAGGGTCTGGGCTGGGAGATGCTCAACTGGCCCGTGGAGGCC AACACGGTGGTCGAGGGCAGCGACAGTAAGGTAGCACTGGCGCCGTTGCCCGTGGCAGAA GTGAATCCACCGGCTCCCCCGGTCAAAGCGTCCTGGGTCCATAAAACGGGCTCTACTGGC GGGTTTGGCAGCTACGTGGCCTTTATTCCTGAAAAGCAGATCGGTATTGTGATGCTCGCG AATACAAGCTATCCGAACCCGGCACGCGTTGAGGCGGCATACCATATCCTCGAGGCGCTA CAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic "
drug:(1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine	" experimental This compound belongs to the tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Tetralins Organic Compounds Benzenoids Tetralins Indanes Benzene and Substituted Derivatives Polyamines Monoalkylamines Organofluorides Alkyl Fluorides benzene polyamine organonitrogen compound amine primary amine primary aliphatic amine organofluoride organohalogen alkyl halide alkyl fluoride logP 3.09 ALOGPS logS -2.7 ALOGPS Water Solubility 4.51e-01 g/l ALOGPS logP 2.63 ChemAxon IUPAC Name (1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-amine ChemAxon Traditional IUPAC Name (1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-amine ChemAxon Molecular Weight 227.2256 ChemAxon Monoisotopic Weight 227.092184004 ChemAxon SMILES [H][C@]12CC[C@]([H])(C3=C(C=CC=C13)C(F)(F)F)[C@@]2([H])N ChemAxon Molecular Formula C12H12F3N ChemAxon InChI InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11-/m0/s1 ChemAxon InChIKey InChIKey=HHIJEPNAHYLKPE-RNSXUZJQSA-N ChemAxon Polar Surface Area (PSA) 26.02 ChemAxon Refractivity 55.38 ChemAxon Polarizability 20.87 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.94 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937127 PubChem Substance 99444599 PDB LT3 BE0000865 Phenylethanolamine N-methyltransferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phenylethanolamine N-methyltransferase Involved in methyltransferase activity Converts noradrenaline to adrenaline PNMT 17q21-q22 None 5.96 30855.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9160 GenAtlas PNMT GeneCards PNMT GenBank Gene Database J03727 GenBank Protein Database 190142 UniProtKB P11086 UniProt Accession PNMT_HUMAN EC 2.1.1.28 Noradrenaline N-methyltransferase PNMTase >Phenylethanolamine N-methyltransferase MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRC LAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGA FNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVS AFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVR EALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL >849 bp ATGAGCGGCGCAGACCGTAGCCCCAATGCGGGCGCAGCCCCTGACTCGGCCCCGGGCCAG GCGGCGGTGGCTTCGGCCTACCAGCGCTTCGAGCCGCGCGCCTACCTCCGCAACAACTAC GCGCCCCCTCGCGGGGACCTGTGCAACCCGAACGGCGTCGGGCCGTGGAAGCTGCGCTGC TTGGCGCAGACCTTCGCCACCGGTGAAGTGTCCGGACGCACCCTCATCGACATTGGTTCA GGCCCCACCGTGTACCAGCTGCTCAGTGCCTGCAGCCACTTTGAGGACATCACCATGACA GATTTCCTGGAGGTCAACCGCCAGGAGCTGGGGCGCTGGCTGCAGGAGGAGCCGGGGGCC TTCAACTGGAGCATGTACAGCCAACATGCCTGCCTCATTGAGGGCAAGGGGGAATGCTGG CAGGATAAGGAGCGCCAGCTGCGAGCCAGGGTGAAACGGGTCCTGCCCATCGACGTGCAC CAGCCCCAGCCCCTGGGTGCTGGGAGCCCAGCTCCCCTGCCTGCTGACGCCCTGGTCTCT GCCTTCTGCTTGGAGGCTGTGAGCCCAGATCTTGCCAGCTTTCAGCGGGCCCTGGACCAC ATCACCACGCTGCTGAGGCCTGGGGGGCACCTCCTCCTCATCGGGGCCCTGGAGGAGTCG TGGTACCTGGCTGGGGAGGCCAGGCTGACGGTGGTGCCAGTGTCTGAGGAGGAGGTGAGG GAGGCCCTGGTGCGTAGTGGCTACAAGGTCCGGGACCTCCGCACCTATATCATGCCTGCC CACCTTCAGACAGGCGTAGATGATGTCAAGGGCGTCTTCTTCGCCTGGGCTCAGAAGGTT GGGCTGTGA PF01234 NNMT_PNMT_TEMT function transferase activity, transferring one-carbon groups function methyltransferase activity function catalytic activity function transferase activity "
drug:(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine	" experimental This compound belongs to the tametralines. These are compounds containing a tametraline moiety, which consists of a tetrahydronaphthalene linked to a phenyl group to form N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine skeleton. Tametralines Organic Compounds Benzenoids Tetralins Tametralines Dichlorobenzenes Aryl Chlorides Polyamines Dialkylamines Organochlorides 1,2-dichlorobenzene chlorobenzene benzene aryl chloride aryl halide secondary amine polyamine secondary aliphatic amine organohalogen organonitrogen compound amine organochloride logP 5.06 ALOGPS logS -6.3 ALOGPS Water Solubility 1.45e-04 g/l ALOGPS logP 5.15 ChemAxon IUPAC Name (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine ChemAxon Traditional IUPAC Name sertraline ChemAxon Molecular Weight 306.23 ChemAxon Monoisotopic Weight 305.073804963 ChemAxon SMILES [H][C@@]1(CC[C@@]([H])(C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12)NC ChemAxon Molecular Formula C17H17Cl2N ChemAxon InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 ChemAxon InChIKey InChIKey=VGKDLMBJGBXTGI-SJCJKPOMSA-N ChemAxon Polar Surface Area (PSA) 12.03 ChemAxon Refractivity 85.74 ChemAxon Polarizability 32.45 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.85 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 68617 PubChem Substance 99445038 ChemSpider 61881 PDB SRE BE0003930 Transporter Aquifex aeolicus (strain VF5) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Transporter Involved in neurotransmitter:sodium symporter activity snf None 9.17 57407.5 Aquifex aeolicus (strain VF5) GeneCards snf GenBank Gene Database AE000657 GenBank Protein Database 2982776 UniProtKB O67854 UniProt Accession O67854_AQUAE >Transporter MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMW IEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAI KFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINV SILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKD PGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIP AAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIM QPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTEL IIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETH WTVWITRFYIIGLFLFLTFLVFLAERRRNHESA >2100 bp ATGGCGAGAGAGGTGCCTATAGAGAAATTGAGAAACATAGGTATAGTTGCTCACATTGAC GCGGGTAAAACTACGACTACCGAGAGAATTCTCTATTACACGGGTAAGACTTACAAGATA GGTGAAGTTCACGAAGGTGCTGCAACGATGGACTGGATGCCCCAGGAAAAGGAAAGAGGT ATAACCATAACCGTTGCAACGACCGCATGTTATTGGACGAGAAACGGGGAGAGGTATCAA ATAAACATAATTGACACACCCGGACACGTTGACTTCTCCGTTGAAGTTGTACGTTCCATG AAAGTTCTCGACGGAATAGTTTTCATATTCTCCGCGGTTGAAGGTGTGCAACCTCAGTCC GAAGCAAACTGGAGATGGGCGGACAGGTTCCAAGTTCCGAGGATAGCCTTCATAAACAAG ATGGACCGTCTGGGTGCGGATTTTTACAGAGTGTTTAAGGAAATAGAAGAAAAGCTAACC ATAAAGCCCGTTGCCATTCAAATACCCCTGGGAGCGGAGGACCAGTTTGAAGGTGTTATA GATCTAATGGAAATGAAGGCAATAAGGTGGCTCGAAGAAACCCTCGGAGCTAAATACGAA GTAGTAGACATTCCTCCAGAATACCAGGAAAAGGCTCAAGAATGGCGCGAAAAGATGATA GAAACCATCGTAGAAACCGACGACGAGTTAATGGAAAAGTACTTAGAAGGACAGGAAATA TCTATAGATGAACTAAGAAAAGCTTTAAGAAAGGCAACAATAGAGAGAAAGCTCGTTCCC GTTCTTTGCGGTTCTGCATTCAAGAACAAAGGTGTTCAACCCCTTCTTGACGCAGTTATA GATTACCTGCCTTCTCCTATAGACCTTCCTCCCGTTAAGGGGACAAATCCCAAGACCGGG GAAGAAGAGGTCAGACACCCCTCTGACGACGAACCCTTCTGCGCTTACGCCTTTAAGGTT ATGTCCGACCCGTATGCCGGACAACTTACCTACATCAGAGTGTTCTCAGGAACGCTAAAA GCGGGTTCTTACGTCTACAACGCAACCAAGGACGAAAAGCAAAGGGCTGGAAGACTTCTT CTCATGCACGCGAACTCCAGAGAGGAAATACAGCAGGTTTCCGCGGGTGAAATTTGTGCA GTTGTAGGACTAGACGCCGCAACGGGTGATACTCTCTGTGATGAAAAGCACCCCATAATC CTTGAAAAGCTTGAATTCCCTGACCCCGTTATATCTATGGCTATAGAGCCAAAGACCAAG AAGGACCAAGAAAAACTCTCACAAGTTCTCAACAAGTTCATGAAAGAGGATCCAACCTTC AGGGCAACAACCGATCCCGAAACTGGTCAGATACTCATACACGGAATGGGTGAGCTCCAC CTCGAAATAATGGTTGACAGAATGAAGAGGGAATACGGAATTGAAGTGAACGTCGGTAAA CCGCAGGTTGCTTACAAGGAAACCATCAGGAAAAAGGCAATTGGTGAGGGTAAGTTCATC AAGCAAACTGGTGGTAGAGGGCAGTACGGTCACGCGATAATCGAAATCGAACCCCTCCCC AGAGGTGCGGGATTTGAATTCATAGACGACATTCACGGAGGAGTTATCCCCAAAGAATTC ATACCCTCCGTTGAGAAGGGTGTAAAGGAAGCTATGCAAAACGGAATTCTCGCAGGATAC CCCGTTGTTGACGTTAGAGTTAGACTCTTTGACGGTTCTTACCACGAAGTTGACTCTTCG GACATAGCATTCCAGGTTGCGGGTTCCTTGGCATTCAAAGATGCAGCCAAAAAGGCAGAT CCCGTTCTTCTGGAACCCATAATGGAAGTTGAAGTGGAAACTCCCGAAAAGTACGTGGGT GACGTTATAGGTGACCTTAACTCCAGAAGAGGAAAGATTATGGGAATGGAAAACAAGGGA GTTATAACAGTCATAAAGGCTCACGTTCCCCTCGCAGAGATGTTCGGATACGCTACGACG CTCAGGAGCTTGACACAAGGTAGGGGAACCTTTATAATGAAATTTTCCCACTACGACGAA GTTCCGCAGCAAATTGCGGAAAAGATTATCGGCGAAAGAATGGCCGGTAAGAGCTCTTAA PF00209 SNF component cell component intrinsic to membrane component integral to membrane component membrane component integral to plasma membrane function transporter activity function neurotransmitter transporter activity function neurotransmitter:sodium symporter activity process transport process neurotransmitter transport process physiological process process cellular physiological process "
drug:(1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID	" experimental This compound belongs to the quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), whis is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Quinic Acids and Derivatives Organic Compounds Organooxygen Compounds Alcohols and Polyols Cyclic Alcohols and Derivatives Benzene and Substituted Derivatives Alpha Hydroxy Acids and Derivatives Tertiary Alcohols Secondary Alcohols 1,2-Diols Enolates Carboxylic Acids Polyamines Thioethers hydroxy acid benzene alpha-hydroxy acid tertiary alcohol polyol 1,2-diol secondary alcohol enolate polyamine carboxylic acid carboxylic acid derivative thioether logP 1.8 ALOGPS logS -3.6 ALOGPS Water Solubility 8.93e-02 g/l ALOGPS logP 2.11 ChemAxon IUPAC Name (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid ChemAxon Traditional IUPAC Name (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid ChemAxon Molecular Weight 358.408 ChemAxon Monoisotopic Weight 358.087494376 ChemAxon SMILES [H][C@@]1(O)C[C@@](O)(C=C(C2=CC=CC(SC3=CC=CC=C3)=C2)[C@@]1([H])O)C(O)=O ChemAxon Molecular Formula C19H18O5S ChemAxon InChI InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1 ChemAxon InChIKey InChIKey=QMNMNSINKIFYBV-LMMKCTJWSA-N ChemAxon Polar Surface Area (PSA) 97.99 ChemAxon Refractivity 96.26 ChemAxon Polarizability 36.7 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.29 ChemAxon pKa (strongest basic) -3.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16058682 PubChem Substance 99444956 ChemSpider 17218400 PDB RP4 BE0001769 3-dehydroquinate dehydratase Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 3-dehydroquinate dehydratase Amino acid transport and metabolism Catalyzes a trans-dehydration via an enolate intermediate aroQ None 6.41 16682.0 Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) GenBank Gene Database AJ001493 GenBank Protein Database 2558614 UniProtKB P15474 UniProt Accession AROQ_STRCO 3-dehydroquinase EC 4.2.1.10 Type II DHQase >3-dehydroquinate dehydratase MPRSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHE GELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHH SYVSQRADGVVAGCGVQGYVFGVERIAALAGAGSARA >474 bp GTGCCCCGCAGCCTGGCCAACGCCCCGATCATGATCCTCAACGGCCCCAACCTGAACCTG CTCGGCCAGCGCCAGCCGGAGATCTACGGCTCCGACACCCTCGCCGACGTCGAGGCGCTG TGCGTGAAGGCGGCGGCCGCGCACGGCGGCACGGTGGACTTCCGGCAGTCCAACCACGAG GGCGAACTGGTCGACTGGATCCACGAGGCCCGGCTGAACCACTGCGGGATCGTGATCAAC CCCGCCGCCTACTCGCACACGTCCGTCGCCATCCTGGATGCGCTCAACACCTGCGACGGG CTGCCGGTGGTGGAGGTCCACATCTCCAACATCCACCAGCGTGAGCCGTTCCGGCACCAC TCCTACGTCTCGCAGCGCGCCGACGGCGTCGTCGCGGGGTGCGGTGTGCAGGGGTACGTC TTCGGTGTGGAGCGGATCGCCGCCCTGGCCGGGGCGGGCTCGGCCAGGGCCTGA PF01220 DHquinase_II function carbon-oxygen lyase activity function hydro-lyase activity function 3-dehydroquinate dehydratase activity function catalytic activity function lyase activity process amino acid and derivative metabolism process amino acid biosynthesis process aromatic amino acid family biosynthesis process physiological process process metabolism process cellular metabolism process amino acid metabolism "
drug:(1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE	" experimental This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Morpholine Carboxylic Acids and Derivatives 1,3-Dioxolanes Tertiary Amines Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Acetals Polyamines morpholine-4-carboxylic acid or derivative morpholine oxazinane meta-dioxolane tertiary amine carboxamide group secondary carboxylic acid amide polyamine carboxylic acid enolate ether acetal carboxylic acid derivative amine organonitrogen compound logP 1.34 ALOGPS logS -2.9 ALOGPS Water Solubility 4.58e-01 g/l ALOGPS logP 1.51 ChemAxon IUPAC Name (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide ChemAxon Traditional IUPAC Name (1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide ChemAxon Molecular Weight 383.3978 ChemAxon Monoisotopic Weight 383.148120797 ChemAxon SMILES [H][C@]12CN(C[C@]([H])(O1)[C@@]([H])(O2)C(=O)NCC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NO ChemAxon Molecular Formula C20H21N3O5 ChemAxon InChI InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1 ChemAxon InChIKey InChIKey=PPLDARNGJSQINK-OKZBNKHCSA-N ChemAxon Polar Surface Area (PSA) 100.13 ChemAxon Refractivity 99.56 ChemAxon Polarizability 39.77 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 10.04 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11987860 PubChem Substance 99443497 ChemSpider 10160333 PDB 37A BE0001198 Macrophage metalloelastase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Macrophage metalloelastase Involved in protease activity May be involved in tissue injury and remodeling. Has significant elastolytic activity. Can accept large and small amino acids at the P1' site, but has a preference for leucine. Aromatic or hydrophobic residues are preferred at the P1 site, with small hydrophobic residues (preferably alanine) occupying P3 MMP12 11q22.3 Cytoplasmic None 8.98 54002.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7158 GenAtlas MMP12 GeneCards MMP12 GenBank Gene Database L23808 GenBank Protein Database 435970 UniProtKB P39900 UniProt Accession MMP12_HUMAN EC 3.4.24.65 HME Macrophage elastase Macrophage metalloelastase precursor Matrix metalloproteinase-12 ME MMP-12 >Macrophage metalloelastase precursor MKFLLILLLQATASGALPLNSSTSLEKNNVLFGERYLEKFYGLEINKLPVTKMKYSGNLM KEKIQEMQHFLGLKVTGQLDTSTLEMMHAPRCGVPDVHHFREMPGGPVWRKHYITYRINN YTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDFHAFDGKGGI LAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTY KYVDINTFRLSADDIRGIQSLYGDPKENQRLPNPDNSEPALCDPNLSFDAVTTVGNKIFF FKDRFFWLKVSERPKTSVNLISSLWPTLPSGIEAAYEIEARNQVFLFKDDKYWLISNLRP EPNYPKSIHSFGFPNFVKKIDAAVFNPRFYRTYFFVDNQYWRYDERRQMMDPGYPKLITK NFQGIGPKIDAVFYSKNKYYYFFQGSNQFEYDFLLQRITKTLKSNSWFGC >1413 bp ATGAAGTTTCTTCTAATACTGCTCCTGCAGGCCACTGCTTCTGGAGCTCTTCCCCTGAAC AGCTCTACAAGCCTGGAAAAAAATAATGTGCTATTTGGTGAGAGATACTTAGAAAAATTT TATGGCCTTGAGATAAACAAACTTCCAGTGACAAAAATGAAATATAGTGGAAACTTAATG AAGGAAAAAATCCAAGAAATGCAGCACTTCTTGGGTCTGAAAGTGACCGGGCAACTGGAC ACATCTACCCTGGAGATGATGCACGCACCTCGATGTGGAGTCCCCGATCTCCATCATTTC AGGGAAATGCCAGGGGGGCCCGTATGGAGGAAACATTATATCACCTACAGAATCAATAAT TACACACCTGACATGAACCGTGAGGATGTTGACTACGCAATCCGGAAAGCTTTCCAAGTA TGGAGTAATGTTACCCCCTTGAAATTCAGCAAGATTAACACAGGCATGGCTGACATTTTG GTGGTTTTTGCCCGTGGAGCTCATGGAGACTTCCATGCTTTTGATGGCAAAGGTGGAATC CTAGCCCATGCTTTTGGACCTGGATCTGGCATTGGAGGGGATGCACATTTCGATGAGGAC GAATTCTGGACTACACATTCAGGAGGCACAAACTTGTTCCTCACTGCTGTTCACGAGATT GGCCATTCCTTAGGTCTTGGCCATTCTAGTGATCCAAAGGCTGTAATGTTCCCCACCTAC AAATATGTCGACATCAACACATTTCGCCTCTCTGCTGATGACATACGTGGCATTCAGTCC CTGTATGGAGACCCAAAAGAGAACCAACGCTTGCCAAATCCTGACAATTCAGAACCAGCT CTCTGTGACCCCAATTTGAGTTTTGATGCTGTCACTACCGTGGGAAATAAGATCTTTTTC TTCAAAGACAGGTTCTTCTGGCTGAAGGTTTCTGAGAGACCAAAGACCAGTGTTAATTTA ATTTCTTCCTTATGGCCAACCTTGCCATCTGGCATTGAAGCTGCTTATGAAATTGAAGCC AGAAATCAAGTTTTTCTTTTTAAAGATGACAAATACTGGTTAATTAGCAATTTAAGACCA GAGCCAAATTATCCCAAGAGCATACATTCTTTTGGTTTTCCTAACTTTGTGAAAAAAATT GATGCAGCTGTTTTTAACCCACGTTTTTATAGGACCTACTTCTTTGTAGATAACCAGTAT TGGAGGTATGATGAAAGGAGACAGATGATGGACCCTGGTTATCCCAAACTGATTACCAAG AACTTCCAAGGAATCGGGCCTAAAATTGATGCAGTCTTCTATTCTAAAAACAAATACTAC TATTTCTTCCAAGGATCTAACCAATTTGAATATGACTTCCTACTCCAACGTATCACCAAA ACACTGAAAAGCAATAGCTGGTTTGGTTGTTAG PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix component extracellular matrix (sensu Metazoa) function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process "
drug:(1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4,3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE	" experimental This compound belongs to the other steroids and derivatives. Other Steroids and Derivatives Organic Compounds Lipids Steroids and Steroid Derivatives Other Steroids and Derivatives Oxasteroids and Derivatives Naphthopyrans Naphthalenes Furopyrans Pyrans Furans Ketones Carboxylic Acid Esters Enolates Dialkyl Ethers Polyamines naphthopyran naphthalene acene furopyran pyran furan carboxylic acid ester ketone ether dialkyl ether polyamine enolate carboxylic acid derivative carbonyl group logP 2.31 ALOGPS logS -3.5 ALOGPS Water Solubility 1.21e-01 g/l ALOGPS logP 1.44 ChemAxon IUPAC Name (1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-2(10),12(19),14-trien-3-yl acetate ChemAxon Traditional IUPAC Name wortmannin ChemAxon Molecular Weight 428.4319 ChemAxon Monoisotopic Weight 428.147117744 ChemAxon SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@]([H])(OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@]([H])(COC)[C@]13C ChemAxon Molecular Formula C23H24O8 ChemAxon InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 ChemAxon InChIKey InChIKey=QDLHCMPXEPAAMD-QAIWCSMKSA-N ChemAxon Polar Surface Area (PSA) 109.11 ChemAxon Refractivity 106.86 ChemAxon Polarizability 42.99 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 19.67 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 312145 PubChem Substance 99444530 ChemSpider 276037 PDB KWT BE0001315 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Involved in phosphotransferase activity, alcohol group as acceptor 3-phosphorylates the cellular phosphoinositide PtdIns- 4,5-biphosphate (PtdIns(4,5)P2) to produce PtdIns-3, 4,5- triiphosphate (PtdIns(3,4,5)P3). Links G-protein coupled receptor activation to the secondary messenger PtdIns(3,4,5)P3 production PIK3CG 7q22.3 None 7.53 126455.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8978 GenAtlas PIK3CG GeneCards PIK3CG GenBank Gene Database X83368 GenBank Protein Database 1507822 UniProtKB P48736 UniProt Accession PK3CG_HUMAN EC 2.7.1.153 p120-PI3K PI3-kinase p110 subunit gamma PI3K PI3Kgamma PtdIns-3- kinase subunit p110 >Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform MELENYKQPVVLREDNCRRRRRMKPRSAAASLSSMELIPIEFVLPTSQRKCKSPETALLH VAGHGNVEQMKAQVWLRALETSVAADFYHRLGPHHFLLLYQKKGQWYEIYDKYQVVQTLD CLRYWKATHRSPGQIHLVQRHPPSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGL VTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDT PGAILQSFFTKMAKKKSLMDIPESQSEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNG EEIHVVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRK FRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKI KDLPKGALLNLQIYCGKAPALSSKASAESPSSESKGKVQLLYYVNLLLIDHRFLLRRGEY VLHMWQISGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHQPTPDPEG DRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQ QEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYL LQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAY LRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLP ESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQ DMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTG AFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNL FHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLAL RHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGW TVQFNWFLHLVLGIKQGEKHSA >3306 bp ATGGAGCTGGAGAACTATAAACAGCCCGTGGTGCTGAGAGAGGACAACTGCCGAAGGCGC CGGAGGATGAAGCCGCGCAGTGCTGCCAGCCTGTCCTCCATGGAGCTCATCCCCATCGAG TTCGTGCTGCCCACCAGCCAGCGCAAATGCAAGAGCCCCGAAACGGCGCTGCTGCACGTG GCCGGCCACGGCAACGTGGAGCAGATGAAGGCCCAGGTGTGGCTGCGAGCGCTGGAGACC AGCGTGGCGGCGGACTTCTACCACCGGCTGGGACCGCATCACTTCCTCCTGCTCTATCAG AAGAAGGGGCAGTGGTACGAGATCTACGACAAGTACCAGGTGGTGCAGACTCTGGACTGC CTGCGCTACTGGAAGGCCACGCACCGGAGCCCGGGCCAGATCCACCTGGTGCAGCGGCAC CCGCCCTCCGAGGAGTCCCAAGCCTTCCAGCGGCAGCTCACGGCGCTGATTGGCTATGAC GTCACTGACGTCAGCAACGTGCACGACGATGAGCTGGAGTTCACGCGCCGTGGCTTGGTG ACCCCGCGCATGGCGGAGGTGGCCAGCCGCGACCCCAAGCTCTACGCCATGCACCCGTGG GTGACGTCCAAGCCCCTCCCGGAGTACCTGTGGAAGAAGATTGCCAACAACTGCATCTTC ATCGTCATTCACCGCAGCACCACCAGCCAGACCATTAAGGTCTCACCCGACGACACCCCC GGCGCCATCCTGCAGAGCTTCTTCACCAAGATGGCCAAGAAGAAATCTCTGATGGATATT CCCGAAAGCCAAAGCGAACAGGATTTTGTGCTGCGCGTCTGTGGCCGGGATGAGTACCTG GTGGGCGAAACGCCCATCAAAAACTTCCAGTGGGTGAGGCACTGCCTCAAGAACGGAGAA GAGATTCACGTGGTACTGGACACGCCTCCAGACCCGGCCCTAGACGAGGTGAGGAAGGAA GAGTGGCCGCTGGTGGACGACTGCACGGGAGTCACCGGCTACCATGAGCAGCTTACCATC CACGGCAAGGACCACGAGAGTGTGTTCACCGTGTCCCTGTGGGACTGCGACCGCAAGTTC AGGGTCAAGATCAGAGGCATTGATATCCCCGTCCTGCCTCGGAACACCGACCTCACAGTT TTTGTAGAGGCAAACATCCAGCATGGGCAACAAGTCCTTTGCCAAAGGAGAACCAGCCCC AAACCCTTCACAGAGGAGGTGCTGTGGAATGTGTGGCTTGAGTTCAGTATCAAAATCAAA GACTTGCCCAAAGGGGCTCTACTGAACCTCCAGATCTACTGCGGTAAAGCTCCAGCACTG TCCAGCAAGGCCTCTGCAGAGTCCCCCAGTTCTGAGTCCAAGGGCAAAGTTCGGCTTCTC TATTATGTGAACCTGCTGCTGATAGACCACCGTTTCCTCCTGCGCCGTGGAGAATACGTC CTCCACATGTGGCAGATATCTGGGAAGGGAGAAGACCAAGGAAGCTTCAATGCTGACAAA CTCACGTCTGCAACTAACCCAGACAAGGAGAACTCAATGTCCATCTCCATTCTTCTGGAC AATTACTGCCACCCGATAGCCCTGCCTAAGCATCAGCCCACCCCTGACCCGGAAGGGGAC CGGGTTCGAGCAGAAATGCCCAACCAGCTTCGCAAGCAATTGGAGGCGATCATAGCCACT GATCCACTTAACCCTCTCACAGCAGAGGACAAAGAATTGCTCTGGCATTTTAGATACGAA AGCCTTAAGCACCCAAAAGCATATCCTAAGCTATTTAGTTCAGTGAAATGGGGACAGCAA GAAATTGTGGCCAAAACATACCAATTGTTGGCCAGAAGGGAAGTCTGGGATCAAAGTGCT TTGGATGTTGGGTTAACAATGCAGCTCCTGGACTGCAACTTCTCAGATGAAAATGTAAGA GCCATTGCAGTTCAGAAACTGGAGAGCTTGGAGGACGATGATGTTCTGCATTACCTTCTA CAATTGGTCCAGGCTGTGAAATTTGAACCATACCATGATAGCGCCCTTGCCAGATTTCTG CTGAAGCGTGGTTTAAGAAACAAAAGAATTGGTCACTTTTTGTTTTGGTTCTTGAGAAGT GAGATAGCCCAGTCCAGACACTATCAGCAGAGGTTCGCTGTGATTCTGGAAGCCTATCTG AGGGGCTGTGGCACAGCCATGCTGCACGACTTTACCCAACAAGTCCAAGTAATCGAGATG TTACAAAAAGTCACCCTTGATATTAAATCGCTCTCTGCTGAAAAGTATGACGTCAGTTCC CAAGTTATTTCACAACTTAAACAAAAGCTTGAAAACCTGCAGAATTCTCAACTCCCCGAA AGCTTTAGAGTTCCATATGATCCTGGACTGAAAGCAGGAGCGCTGGCAATTGAAAAATGT AAAGTAATGGCCTCCAAGAAAAAACCACTATGGCTTGAGTTTAAATGTGCCGATCCTACA GCCCTATCAAATGAAACAATTGGAATTATCTTTAAACATGGTGATGATCTGCGCCAAGAC ATGCTTATTTTACAGATTCTACGAATCATGGAGTCTATTTGGGAGACTGAATCTTTGGAT CTATGCCTCCTGCCATATGGTTGCATTTCAACTGGTGACAAAATAGGAATGATCGAGATT GTGAAAGACGCCACGACAATTGCCAAAATTCAGCAAAGCACAGTGGGCAACACGGGAGCA TTTAAAGATGAAGTCCTGAATCACTGGCTCAAAGAAAAATCCCCTACTGAAGAAAAGTTT CAGGCAGCAGTGGAGAGATTTGTTTATTCCTGTGCAGGCTACTGTGTGGCAACCTTTGTT CTTGGAATAGGCGACAGACACAATGACAATATTATGATCACCGAGACAGGAAACCTATTT CATATTGACTTCGGGCACATTCTTGGGAATTACAAAAGTTTCCTGGGCATTAATAAAGAG AGAGTGCCATTTGTGCTAACCCCTGACTTCCTCTTTGTGATGGGAACTTCTGGAAAGAAG ACAAGCCCACACTTCCAGAAATTTCAGGACATCTGTGTTAAGGCTTATCTAGCCCTTCGT CATCACACAAACCTACTGATCATCCTGTTCTCCATGATGCTGATGACAGGAATGCCCCAG TTAACAAGCAAAGAAGACATTGAATATATCCGGGATGCCCTCACAGTGGGGAAAAATGAG GAGGATGCTAAAAAGTATTTTCTTGATCAGATCGAAGTTTGCAGAGACAAAGGATGGACT GTGCAGTTTAATTGGTTTCTACATCTTGTTCTTGGCATCAAACAAGGAGAGAAACATTCA GCCTAA PF00454 PI3_PI4_kinase PF00792 PI3K_C2 PF00794 PI3K_rbd PF00613 PI3Ka component protein complex component phosphoinositide 3-kinase complex function transferase activity function transferase activity, transferring phosphorus-containing groups function kinase activity function phosphotransferase activity, alcohol group as acceptor function lipid kinase activity function phosphoinositide 3-kinase activity function phosphatidylinositol 3-kinase activity function inositol or phosphatidylinositol kinase activity function catalytic activity BE0003745 Serine/threonine-protein kinase PLK1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase PLK1 Involved in ATP binding Serine/threonine-protein kinase that performs several important functions throughout M phase of the cell cycle, including the regulation of centrosome maturation and spindle assembly, the removal of cohesins from chromosome arms, the inactivation of APC/C inhibitors, and the regulation of mitotic exit and cytokinesis PLK1 16p12.2 Nucleus None 9.19 68254.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9077 GeneCards PLK1 GenBank Gene Database U01038 GenBank Protein Database 393017 UniProtKB P53350 UniProt Accession PLK1_HUMAN PLK-1 Polo-like kinase 1 Serine/threonine-protein kinase 13 STPK13 >Serine/threonine-protein kinase PLK1 MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSRRRYVRGRFLG KGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFF EDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLG NLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCI MYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELL NDEFFTSGYIPARLPITCLTIPPRFSIAPSSLDPSNRKPLTVLNKGLENPLPERPREKEE PVVRETGEVVDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDK YGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLK YFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTK LILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRL KAS >1812 bp ATGACTGCAGCGGTGACTGCGGGGAAGCTGCCACGGGCACCGGCCGACCCTGGGAAAGCC GGGGTCCCCGGAGTTGCAGCTCCCGGAGCTCCGGCGGCGGCTCCACCGGCGAAAGAGATC CCGGAGGTCCTAGTGGACCCACGCAGCCGGCGGCGCTATGTGCGGGGCCGCCTTTTGAGC AAGGGCGGCTTTGCCAAGTGCTTCGAGATCTCGGACGCGGACACCAAGGAGGTGTTCGCG GGCAAGATTGTGCCTAAGTCTCTGCTGCTCAAGCCGCACCAGAGGGAGAAGATGTCCATG GAAATATCCATTCACCGCAGCCTCGCCCACCAGCACGTCGTAGGATTCCACGGCTTTTTC GAGGACAACGACTTCGTGTTCGTGGTGTTGGAGCTCTGCCGCCGGAGGTCTCTCCTGGAG CTGCACAAGAGGAGGAAAGCCCTGACTGAGCCTGAGGCCCGATACTACCTACGGCAAATT GTGCTTGGCTGCCAGTACCTGCACCGAAACCGAGTTATTCATCGAGACCTCAAGCTGGGC AACCTTTTCCTGAATGAAGATCTGGAGGTGAAAATAGGGGATTTTGGACTGGCAACCAAA GTCGAATATGACGGGGAGAGGAAGAAGACCCTGTGTGGGACTCCTAATTACATAGCTCCC GAGGTGCTGAGCAAGAAAGGGCACAGTTTCGAGGTGGATGTGTGGTCCATTGGGTGTATC ATGTATACCTTGTTAGTGGGCAAACCACCTTTTGAGACTTCTTGCCTAAAAGAGACCTAC CTCCGGATCAAGAAGAATGAATACAGTATTCCCAAGCACATCAACCCCGTGGCCGCCTCC CTCATCCAGAAGATGCTTCAGACAGATCCCACTGCCCGCCCAACCATTAACGAGCTGCTT AATGACGAGTTCTTTACTTCTGGCTATATCCCTGCCCGTCTCCCCATCACCTGCCTGACC ATTCCACCAAGGTTTTCGATTGCTCCCAGCAGCCTGGACCCCAGCAACCGGAAGCCCCTC ACAGTCCTCAATAAAGGCTTGGAGAACCCCCTGCCTGAGCGTCCCCGGGAAAAAGAAGAA CCAGTGGTTCGAGAGACAGGTGAGGTGGTCGACTGCCACCTCAGTGACATGCTGCAGCAA CTGCACAGTGTCAATGCCTCCAAGCCCTCGGAGCGTGGGCTGGTCAGGCAAGAGGAGGCT GAGGATCCTGCCTGCATCCCCATCTTCTGGGTCAGCAAGTGGGTGGACTATTCGGACAAG TACGGCCTTGGGTATCAGCTCTGTGATAACAGCGTGGGGGTGCTCTTCAATGACTCAACA CGCCTCATCCTCTACAATGATGGTGACAGCCTGCAGTACATAGAGCGTGACGGCACTGAG TCCTACCTCACCGTGAGTTCCCATCCCAACTCCTTGATGAAGAAGATCACCCTCCTTAAA TATTTCCGCAATTACATGAGCGAGCACTTGCTGAAGGCAGGTGCCAACATCACGCCGCGC GAAGGTGATGAGCTCGCCCGGCTGCCCTACCTACGGACCTGGTTCCGCACCCGCAGCGCC ATCATCCTGCACCTCAGCAACGGCAGCGTGCAGATCAACTTCTTCCAGGATCACACCAAG CTCATCTTGTGCCCACTGATGGCAGCCGTGACCTACATCGACGAGAAGCGGGACTTCCGC ACATACCGCCTGAGTCTCCTGGAGGAGTACGGCTGCTGCAAGGAGCTGGCCAGCCGGCTC CGCTACGCCCGCACTATGGTGGACAAGCTGCTGAGCTCACGCTCGGCCAGCAACCGTCTC AAGGCCTCCTAA PF00069 Pkinase PF00659 POLO_box function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function protein binding function transferase activity function catalytic activity function ATP binding function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein amino acid phosphorylation process protein modification BE0000955 Phosphatidylinositol 3-kinase regulatory subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phosphatidylinositol 3-kinase regulatory subunit alpha Replication, recombination and repair Binds to activated (phosphorylated) protein-Tyr kinases, through its SH2 domain, and acts as an adapter, mediating the association of the p110 catalytic unit to the plasma membrane. Necessary for the insulin-stimulated increase in glucose uptake and glycogen synthesis in insulin-sensitive tissues PIK3R1 5q13.1 Cytoplasmic None 6.06 83599.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8979 GenAtlas PIK3R1 GeneCards PIK3R1 GenBank Gene Database M61906 UniProtKB P27986 UniProt Accession P85A_HUMAN PI3-kinase p85-subunit alpha PI3K PtdIns-3-kinase p85-alpha >Phosphatidylinositol 3-kinase regulatory subunit alpha MSAEGYQYRALYDYKKEREEDIDLHLGDILTVNKGSLVALGFSDGQEARPEEIGWLNGYN ETTGERGDFPGTYVEYIGRKKISPPTPKPRPPRPLPVAPGSSKTEADVEQQALTLPDLAE QFAPPDIAPPLLIKLVEAIEKKGLECSTLYRTQSSSNLAELRQLLDCDTPSVDLEMIDVH VLADAFKRYLLDLPNPVIPAAVYSEMISLAPEVQSSEEYIQLLKKLIRSPSIPHQYWLTL QYLLKHFFKLSQTSSKNLLNARVLSEIFSPMLFRFSAASSDNTENLIKVIEILISTEWNE RQPAPALPPKPPKPTTVANNGMNNNMSLQDAEWYWGDISREEVNEKLRDTADGTFLVRDA STKMHGDYTLTLRKGGNNKLIKIFHRDGKYGFSDPLTFSSVVELINHYRNESLAQYNPKL DVKLLYPVSKYQQDQVVKEDNIEAVGKKLHEYNTQFQEKSREYDRLYEEYTRTSQEIQMK RTAIEAFNETIKIFEEQCQTQERYSKEYIEKFKREGNEKEIQRIMHNYDKLKSRISEIID SRRRLEEDLKKQAAEYREIDKRMNSIKPDLIQLRKTRDQYLMWLTQKGVRQKKLNEWLGN ENTEDQYSLVEDDEDLPHHDEKTWNVGSSNRNKAENLLRGKRDGTFLVRESSKQGCYACS VVVDGEVKHCVINKTATGYGFAEPYNLYSSLKELVLHYQHTSLVQHNDSLNVTLAYPVYA QQRR PF00017 SH2 PF00018 SH3_1 PF00620 RhoGAP component phosphoinositide 3-kinase complex component protein complex function phosphatidylinositol 3-kinase activity function transferase activity function hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides function pyrophosphatase activity function nucleoside-triphosphatase activity function GTPase activity function transferase activity, transferring phosphorus-containing groups function binding function kinase activity function catalytic activity function hydrolase activity function guanyl nucleotide binding function lipid kinase activity function nucleotide binding function GTP binding function phosphoinositide 3-kinase activity function purine nucleotide binding function hydrolase activity, acting on acid anhydrides process cellular process process cell communication process signal transduction process response to stimulus process response to biotic stimulus process defense response process intracellular signaling cascade process immune response BE0002379 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Involved in phosphotransferase activity, alcohol group as acceptor Phosphorylates PtdIns, PtdIns4P and PtdIns(4,5)P2 with a preference for PtdIns(4,5)P2 PIK3CA 3q26.3 None 7.23 124286.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8975 GenAtlas PIK3CA GeneCards PIK3CA GenBank Gene Database Z29090 UniProtKB P42336 UniProt Accession PK3CA_HUMAN EC 2.7.1.153 PI3-kinase p110 subunit alpha PI3K PtdIns-3- kinase p110 >Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha isoform MPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQ LLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFA IGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKH IYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTRSMLLSSEQLK LCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMD CFTMPSYSRRISTATPYMNGETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGI YHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHC PLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWF SSVVKFPDMSVIEEHANWSVSREAGFSYSHAGLSNRLARDNELRENDKEQLKAISTRDPL SEITEQEKDFLWSHRHYCVTIPEILPKLLLSVKWNSRDEVAQMYCLVKDWPPIKPEQAME LLDCNYPDPMVRGFAVRCLEKYLTDDKLSQYLIQLVQVLKYEQYLDNLLVRFLLKKALTN QRIGHFFFWHLKSEMHNKTVSQRFGLLLESYCRACGMYLKHLNRQVEAMEKLINLTDILK QEKKDETQKVQMKFLVEQMRRPDFMDALQGFLSPLNPAHQLGNLRLEECRIMSSAKRPLW LNWENPDIMSELLFQNNEIIFKNGDDLRQDMLTLQIIRIMENIWQNQGLDLRMLPYGCLS IGDCVGLIEVVRNSHTIMQIQCKGGLKGALQFNSHTLHQWLKDKNKGEIYDAAIDLFTRS CAGYCVATFILGIGDRHNSNIMVKDDGQLFHIDFGHFLDHKKKKFGYKRERVPFVLTQDF LIVISKGAQECTKTREFERFQEMCYKAYLAIRQHANLFINLFSMMLGSGMPELQSFDDIA YIRKTLALDKTEQEALEYFMKQMNDAHHGGWTTKMDWIFHTIKQHALN >3207 bp ATGCCTCCAAGACCATCATCAGGTGAACTGTGGGGCATCCACTTGATGCCCCCAAGAATC CTAGTGGAATGTTTACTACCAAATGGAATGATAGTGACTTTAGAATGCCTCCGTGAGGCT ACATTAGTAACTATAAAGCATGAACTATTTAAAGAAGCAAGAAAATACCCTCTCCATCAA CTTCTTCAAGATGAATCTTCTTACATTTTCGTAAGTGTTACCCAAGAAGCAGAAAGGGAA GAATTTTTTGATGAAACAAGACGACTTTGTGATCTTCGGCTTTTTCAACCATTTTTAAAA GTAATTGAACCAGTAGGCAACCGTGAAGAAAAGATCCTCAATCGAGAAATTGGTTTTGCT ATCGGCATGCCAGTGTGCGAATTTGATATGGTTAAAGATCCTGAAGTACAGGACTTCCGA AGAAATATTCTTAATGTTTGTAAAGAAGCTGTGGATCTTAGGGATCTTAATTCACCTCAT AGTAGAGCAATGTATGTCTATCCGCCACATGTAGAATCTTCACCAGAGCTGCCAAAGCAC ATATATAATAAATTGGATAGAGGCCAAATAATAGTGGTGATTTGGGTAATAGTTTCTCCA AATAATGACAAGCAGAAGTATACTCTGAAAATCAACCATGACTGTGTGCCAGAACAAGTA ATTGCTGAAGCAATCAGGAAAAAAACTAGAAGTATGTTGCTATCATCTGAACAATTAAAA CTCTGTGTTTTAGAATATCAGGGCAAGTACATTTTAAAAGTGTGTGGATGTGATGAATAC TTCCTAGAAAAATATCCTCTGAGTCAGTATAAGTATATAAGAAGCTGTATAATGCTTGGG AGGATGCCCAATTTGAAGATGATGGCTAAAGAAAGCCTTTATTCTCAACTGCCAATGGAC TGTTTTACAATGCCATCTTATTCCAGACGCATTTCCACAGCTACACCATATATGAATGGA GAAACATCTACAAAATCCCTTTGGGTTATAAATAGAGCACTCAGAATAAAAATTCTTTGT GCAACCTACGTGAATCTAAATATTCGAGACATTGACAAGATTTATGTTCGAACAGGTATC TACCATGGAGGAGAACCCTTATGTGACAATGTGAACACTCAAAGAGTACCTTGTTCCAAT CCCAGGTGGAATGAATGGCTGAATTATGATATATACATTCCTGATCTTCCTCGTGCTGCT CGACTTTGCCTTTCCATTTGCTCTGTTAAAGGCCGAAAGGGTGCTAAAGAGGAACACTGT CCATTGGCATGGGGAAATATAAACTTGTTTGATTACACAGACACTCTAGTATCTGGAAAA ATGGCTTTGAATCTTTGGCCAGTACCTCATGGATTAGAAGATTTGCTGAACCCTATTGGT GTTACTGGATCAAATCCAAATAAAGAAACTCCATGCTTAGAGTTGGAGTTTGACTGGTTC AGCAGTGTGGTAAAGTTCCCAGATATGTCAGTGATTGAAGAGCATGCCAATTGGTCTGTA TCCCGAGAAGCAGGATTTAGCTATTCCCACGCAGGACTGAGTAACAGACTAGCTAGAGAC AATGAATTAAGGGAAAATGACAAAGAACAGCTCAAAGCAATTTCTACACGAGATCCTCTC TCTGAAATCACTGAGCAGGAGAAAGATTTTCTATGGAGTCACAGACACTATTGTGTAACT ATCCCCGAAATTCTACCCAAATTGCTTCTGTCTGTTAAATGGAATTCTAGAGATGAAGTA GCCCAGATGTATTGCTTGGTAAAAGATTGGCCTCCAATCAAACCTGAACAGGCTATGGAA CTTCTGGACTGTAATTACCCAGATCCTATGGTTCGAGGTTTTGCTGTTCGGTGCTTGGAA AAATATTTAACAGATGACAAACTTTCTCAGTATTTAATTCAGCTAGTACAGGTCCTAAAA TATGAACAATATTTGGATAACTTGCTTGTGAGATTTTTACTGAAGAAAGCATTGACTAAT CAAAGGATTGGGCACTTTTTCTTTTGGCATTTAAAATCTGAGATGCACAATAAAACAGTT AGCCAGAGGTTTGGCCTGCTTTTGGAGTCCTATTGTCGTGCATGTGGGATGTATTTGAAG CACCTGAATAGGCAAGTCGAGGCAATGGAAAAGCTCATTAACTTAACTGACATTCTCAAA CAGGAGAGGAAGGATGAAACACAAAAGGTACAGATGAAGTTTTTAGTTGAGCAAATGAGG CGACCAGATTTCATGGATGCCCTACAGGGCTTGCTGTCTCCTCTAAACCCTGCTCATCAA CTAGGAAACCTCAGGCTTAAAGAGTGTCGAATTATGTCTTCTGCAAAAAGGCCACTGTGG TTGAATTGGGAGAACCCAGACATCATGTCAGAGTTACTGTTTCAGAACAATGAGATCATC TTTAAAAATGGGGATGATTTACGGCAAGATATGCTAACACTTCAAATTATTCGTATTATG GAAAATATCTGGCAAAATCAAGGTCTTGATCTTCGAATGTTACCTTATGGTTGTCTGTCA ATCGGTGACTGTGTGGGACTTATTGAGGTGGTGCGAAATTCTCACACTATTATGCAAATT CAGTGCAAAGGCGGCTTGAAAGGTGCACTGCAGTTCAACAGCCACACACTACATCAGTGG CTCAAAGACAAGAACAAAGGAGAAATATATGATGCAGCCATTGACCTGTTTACACGTTCA TGTGCTGGATACTGTGTAGCTACCTTCATTTTGGGAATTGGAGATCGTCACAATAGTAAC ATCATGGTGAAAGACGATGGACAACTGTTTCATATAGATTTTGGACACTTTTTGGATCAC AAGAAGAAAAAATTTGGTTATAAACGAGAACGTGTGCCATTTGTTTTGACACAGGATTTC TTAATAGTGATTAGTAAAGGAGCCCAAGAATGCACAAAGACAAGAGAATTTGAGAGGTTT CAGGAGATGTGTTACAAGGCTTATCTAGCTATTCGACAGCATGCCAATCTCTTCATAAAT CTTTTCTCAATGATGCTTGGCTCTGGAATGCCAGAACTACAATCTTTTGATGACATTGCA TACATTCGAAAGACCCTAGCCTTAGATAAAACTGAGCAAGAGGCTTTGGAGTATTTCATG AAACAAATGAATGATGCACATCATGGTGGCTGGACAACAAAAATGGATTGGATCTTCCAC ACAATTAAACAGCATGCATTGAACTGA PF00454 PI3_PI4_kinase PF00792 PI3K_C2 PF00794 PI3K_rbd PF00613 PI3Ka PF02192 PI3K_p85B component phosphoinositide 3-kinase complex component protein complex function transferase activity function inositol or phosphatidylinositol kinase activity function transferase activity, transferring phosphorus-containing groups function kinase activity function phosphotransferase activity, alcohol group as acceptor function lipid kinase activity function phosphoinositide 3-kinase activity function catalytic activity function phosphatidylinositol 3-kinase activity process cellular process process cell communication process signal transduction "
drug:(1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE	" experimental This compound belongs to the gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Gamma Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Triazolopyrazines Fluorobenzenes Pyrazines Aryl Fluorides Tertiary Carboxylic Acid Amides Triazoles Tertiary Amines Carboxylic Acids Polyamines Enolates Organofluorides Monoalkylamines Alkyl Fluorides triazolopyrazine fluorobenzene aryl halide aryl fluoride benzene pyrazine 1,2,4-triazole azole triazole tertiary carboxylic acid amide carboxamide group tertiary amine carboxylic acid polyamine enolate primary amine amine organohalogen primary aliphatic amine organofluoride alkyl halide alkyl fluoride organonitrogen compound logP 2.29 ALOGPS logS -4.5 ALOGPS Water Solubility 1.41e-02 g/l ALOGPS logP 1.84 ChemAxon IUPAC Name (1S,6R)-3-{[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl}-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine ChemAxon Traditional IUPAC Name (1S,6R)-3-{[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl}-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine ChemAxon Molecular Weight 445.3616 ChemAxon Monoisotopic Weight 445.133729421 ChemAxon SMILES [H][C@]1(N)CC(=CC[C@]1([H])C1=CC(F)=C(F)C=C1F)C(=O)N1CCN2C(C1)=NN=C2C(F)(F)F ChemAxon Molecular Formula C19H17F6N5O ChemAxon InChI InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1 ChemAxon InChIKey InChIKey=NVVSPGQEXMJZIR-BMIGLBTASA-N ChemAxon Polar Surface Area (PSA) 77.04 ChemAxon Refractivity 100.37 ChemAxon Polarizability 38.82 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.64 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11974440 PubChem Substance 99444515 ChemSpider 10147795 PDB KIQ BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL	" experimental This compound belongs to the delta valerolactones. These are cyclic organic compounds containing a 1-hydroxy-3,4,5,6-tetrahydro-1,2-thiazin-1- one moiety. Delta Valerolactones Organic Compounds Heterocyclic Compounds Lactones Delta Valerolactones Oxanes Secondary Alcohols Carboxylic Acid Esters Polyamines oxane secondary alcohol carboxylic acid ester carboxylic acid derivative polyamine alcohol logP 1.73 ALOGPS logS -3.1 ALOGPS Water Solubility 2.60e-01 g/l ALOGPS logP 1.49 ChemAxon IUPAC Name (4R,6S)-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one ChemAxon Traditional IUPAC Name (4R,6S)-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one ChemAxon Molecular Weight 306.3966 ChemAxon Monoisotopic Weight 306.18310932 ChemAxon SMILES [H][C@]1(O)CC(=O)O[C@@]([H])(CC[C@@]2([H])[C@@]([H])(C)C=CC3=CCC[C@]([H])(O)[C@]23[H])C1 ChemAxon Molecular Formula C18H26O4 ChemAxon InChI InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1 ChemAxon InChIKey InChIKey=WWSNTLOVYSRDEL-TVKPWXLESA-N ChemAxon Polar Surface Area (PSA) 66.76 ChemAxon Refractivity 85.68 ChemAxon Polarizability 33.96 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.91 ChemAxon pKa (strongest basic) -0.85 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 4369567 PubChem Substance 99444695 ChemSpider 3572094 PDB MVB BE0002705 Liver carboxylesterase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Liver carboxylesterase 1 Lipid transport and metabolism Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl CoA ester CES1 16q13-q22.1 Endoplasmic reticulum None 6.58 62522.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1863 GenAtlas CES1 GenBank Gene Database M73499 UniProtKB P23141 UniProt Accession EST1_HUMAN ACAT Acyl coenzyme A:cholesterol acyltransferase Brain carboxylesterase hBr1 EC 3.1.1.1 Egasyn HMSE Liver carboxylesterase 1 precursor Monocyte/macrophage serine esterase Serine esterase 1 TGH Triacylglycerol hydrolase >Liver carboxylesterase 1 MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPL GPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLN IYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFST GDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLF HRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLK MKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIP MQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDL IADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPF LKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLK DKEVAFWTNLFAKKAVEKPPQTEHIEL >1704 bp ATGTGGCTCCGTGCCTTTATCCTGGCCACTCTCTCTGCTTCCGCGGCTTGGGGGCATCCG TCCTCGCCACCTGTGGTGGACACCGTGCATGGCAAAGTGCTGGGGAAGTTCGTCAGCTTA GAAGGATTTGCACAGCCTGTGGCCATTTTCCTGGGAATCCCTTTTGCCAAGCCGCCTCTT GGACCCCTGAGGTTTACTCCACCGCAGCCTGCAGAACCATGGAGCTTTGTGAAGAATGCC ACCTCGTACCCTCCTATGTGCACCCAAGATCCCAAGGCGGGGCAGTTACTCTCAGAGCTA TTTACAAACCGAAAGGAGAACATTCCTCTCAAGCTTTCTGAAGACTGTCTTTACCTCAAT ATTTACACTCCTGCTGACTTGACCAAGAAAAACAGGCTGCCGGTGATGGTGTGGATCCAC GGAGGGGGGCTGATGGTGGGTGCGGCATCAACCTATGATGGGCTGGCCCTTGCTGCCCAT GAAAACGTGGTGGTGGTGACCATTCAATATCGCCTGGGCATCTGGGGATTCTTCAGCACA GGGGATGAACACAGCCGGGGGAACTGGGGTCACCTGGACCAGGTGGCTGCCCTGCGCTGG GTCCAGGACAACATTGCCAGCTTTGGAGGGAACCCAGGCTCTGTGACCATCTTTGGAGAG TCAGCGGGAGGAGAAAGTGTCTCTGTTCTTGTTTTGTCTCCATTGGCCAAGAACCTCTTC CACCGGGCCATTTCTGAGAGTGGCGTGGCCCTCACTTCTGTTCTGGTGAAGAAAGGTGAT GTCAAGCCCTTGGCTGAGCAAATTGCTATCACTGCTGGGTGCAAAACCACCACCTCTGCT GTCATGGTTCACTGCCTGCGACAGAAGACGGAAGAGGAGCTCTTGGAGACGACATTGAAA ATGAAATTCTTATCTCTGGACTTACAGGGAGACCCCAGAGAGAGTCAACCCCTTCTGGGC ACTGTGATTGATGGGATGCTGCTGCTGAAAACACCTGAAGAGCTTCAAGCTGAAAGGAAT TTCCACACTGTCCCCTACATGGTCGGAATTAACAAGCAGGAGTTTGGCTGGTTGATTCCA ATGCAGTTGATGAGCTATCCACTCTCCGAAGGGCAACTGGACCAGAAGACAGCCATGTCA CTCCTGTGGAAGTCCTATCCCCTTGTTTGCATTGCTAAGGAACTGATTCCAGAAGCCACT GAGAAATACTTAGGAGGAACAGACGACACTGTCAAAAAGAAAGACCTGTTCCTGGACTTG ATAGCAGATGTGATGTTTGGTGTCCCATCTGTGATTGTGGCCCGGAACCACAGAGATGCT GGAGCACCCACCTACATGTATGAGTTTCAGTACCGTCCAAGCTTCTCATCAGACATGAAA CCCAAGACGGTGATAGGAGACCACGGGGATGAGCTCTTCTCCGTCTTTGGGGCCCCATTT TTAAAAGAGGGTGCCTCAGAAGAGGAGATCAGACTTAGCAAGATGGTGATGAAATTCTGG GCCAACTTTGCTCGCAATGGAAACCCCAATGGGGAAGGGCTGCCCCACTGGCCAGAGTAC AACCAGAAGGAAGGGTATCTGCAGATTGGTGCCAACACCCAGGCGGCCCAGAAGCTGAAG GACAAAGAAGTAGCTTTCTGGACCAACCTCTTTGCCAAGAAGGCAGTGGAGAAGCCACCC CAGACAGAACACATAGAGCTGTGA PF00135 COesterase "
drug:(1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE	" experimental This compound belongs to the organophosphate esters. These are organic compounds containing phosphoric acid ester functional group. Organophosphate Esters Organic Compounds Organophosphorus Compounds Organic Phosphoric Acids and Derivatives Organophosphate Esters Organic Phosphoric Acids Acryloyl Compounds Enones Enolates Polyamines Aldehydes acryloyl-group enone ketone polyamine enolate aldehyde carbonyl group logP -0.29 ALOGPS logS -1.4 ALOGPS Water Solubility 8.11e+00 g/l ALOGPS logP 0.24 ChemAxon IUPAC Name {[(1Z)-2-hydroxy-3-oxohex-1-en-1-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(1Z)-2-hydroxy-3-oxohex-1-en-1-yl]oxyphosphonic acid ChemAxon Molecular Weight 210.1217 ChemAxon Monoisotopic Weight 210.029324596 ChemAxon SMILES CCCC(=O)C(\O)=C\OP(O)(O)=O ChemAxon Molecular Formula C6H11O6P ChemAxon InChI InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4- ChemAxon InChIKey InChIKey=HEBDCWKDNSCZMW-XQRVVYSFSA-N ChemAxon Polar Surface Area (PSA) 104.06 ChemAxon Refractivity 44.89 ChemAxon Polarizability 17.6 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.36 ChemAxon pKa (strongest basic) -4.5 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937032 PubChem Substance 99443352 ChemSpider 22376141 PDB 1AE BE0003741 2,3-diketo-5-methylthiopentyl-1-phosphate enolase Geobacillus kaustophilus (strain HTA426) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 2,3-diketo-5-methylthiopentyl-1-phosphate enolase Carbohydrate transport and metabolism Catalyzes the enolization of 2,3-diketo-5- methylthiopentyl-1-phosphate (DK-MTP-1-P) into 2-hydroxy-3-keto-5- methylthiopentenyl-1-phosphate (HK-MTPenyl-1-P) mtnW None 5.36 44905.2 Geobacillus kaustophilus (strain HTA426) GeneCards mtnW GenBank Gene Database BA000043 GenBank Protein Database 56378378 UniProtKB Q5L1E2 UniProt Accession MTNW_GEOKA DK-MTP-1-P enolase RLP RuBisCO-like protein >2,3-diketo-5-methylthiopentyl-1-phosphate enolase MSAVMATYLLHDETDIRKKAEGIALGLTIGTWTDLPALEQEQLRKHKGEVVAIEELGESE RVNAYFGKRLKRAIVKIAYPTVNFSADLPALLVTTFGKLSLDGEVRLLDLEFPDEWKRQF PGPRFGIDGIRDRVGVHNRPLLMSIFKGMIGRDLAYLTSELKKQALGGVDLVKDDEILFD SELLPFEKRITEGKAALQEVYEQTGKRTLYAVNLTGKTFALKDKAKRAAELGADVLLFNV FAYGLDVLQALREDEEIAVPIMAHPAFSGAVTPSEFYGVAPSLWLGKLLRLAGADFVLFP SPYGSVALEREQALGIARALTDDQEPFARAFPVPSAGIHPGLVPLIIRDFGLDTIVNAGG GIHGHPDGAIGGGRAFRAAIDAVLAGRPLRAAAAENEALQKAIDRWGVVEVEA >1353 bp GTGGAAAATATCCATGACTTATGGGATCGCGTGCTCGCGGAGATTGAACAAAAAATCAGC AAGCCGAGCTTTGAAACTTGGCTCAAGTCAACAAAAGCCCACTCTTTACGAGGTGACACG CTCGTCATCGTAGCCCCGAACGAGTTTGCTAGAGATTGGCTTGATTCTCGCTACTCTCAT TTGATTGCGGAAACGATCTACACCATCACGGGCGAAGAATTGGCCGTCAAGTTTATCATT CCGCCAAATCAGGATGATGAAGAACTAGAGTTCCAGTCATCTAAGAAAAAGCAACGGAAA CCGTATGAAGAGACAAACGATTTCCCACAAAGCATGTTAAATCCGAAATACACGTTCGAT ACGTTTGTCATCGGCTCCGGCAACCGGTTCGCCCATGCCGCTTCACTGGCGGTCGCTGAG GCTCCGGCCAAAGCATACAACCCCTTGTTTATCTATGGCGGCGTCGGACTTGGAAAAACA CACTTAATGCACGCGATCGGCCATTACGTGATTGAACATAACCCATCGGCGAAAGTGGTC TATTTATCTTCAGAGAAATTTACGAATGAGTTTATTAACGCCATCCGAGACAACCGCCCT GACGACTTTCGCAACAAGTATCGGAACGTTGACGTCCTACTGATCGATGATATTCAGTTT TTGGCCGGAAAAGAACAAACGCAAGAAGAATTTTTCCATACGTTTAATACGCTGCACGAG GAGAGCAAGCAAATCGTCATCTCAAGCGATCGACCGCCGAAAGAAATCCCAACACTCGAA GACCGCTTGCGTTCGCGCTTTGAGTGGGGGCTCATCACCGACATTACGCCGCCTGATTTG GAGACGCGGATCGCTATCCTCCGCAAAAAGGCGAAGGCGGAGGGGTTTGACATTCCAAAC GAGGTAATGCTTTATATCGCCAATCAAATTGACTCGAACATCCGCGAGCTTGAGGGCGCT CTCATTCGCGTCGTCGCTTATTCGTCGCTCATCAACAAAGAGATCACCGCTGACTTGGCA GCAGAGGCATTGAAAGACATCATCCCGAGCGCAAAGCCGAAGGTAATCACGATTCAAGAC ATTCAGCGCGTTGTTGGACAGCATTTCAACATCAAGATGGAAGATTTTAAAGCGAAAAAG CGAACAAAATCGGTCGCGTTCCCTCGGCAAATTGCCATGTATCTCTCCCGCGAACTGACC GACTGTTCGTTGCCGAAAATCGGCGATGAATTTGGGGGACGCGATCATACAACCGTCATC CACGCCCATGAAAAAATATCAAAGCTTTTGCAAACCGATACGCAGCTGCAAAGGCATATA CAAGAGATTCAAGAAAAGCTGAAGCAACTGTGA PF00016 RuBisCO_large component protein complex component ribulose bisphosphate carboxylase complex component ribulose bisphosphate carboxylase complex (sensu Magnoliophyta) function lyase activity function carbon-carbon lyase activity function carboxy-lyase activity function ribulose-bisphosphate carboxylase activity function catalytic activity process metabolism process carbon utilization process carbon utilization by fixation of carbon dioxide process physiological process "
drug:(1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE	" experimental This compound belongs to the fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring. Fluorobenzenes Organic Compounds Benzenoids Benzene and Substituted Derivatives Halobenzenes Aryl Fluorides Polyamines Primary Aldimines Organofluorides aryl halide aryl fluoride aldimine primary aldimine polyamine organohalogen imine organofluoride organonitrogen compound logP 2.49 ALOGPS logS -3.9 ALOGPS Water Solubility 2.26e-02 g/l ALOGPS logP 2.95 ChemAxon IUPAC Name 1-(3-carboximidoylbut-3-en-1-yl)-4-fluorobenzene ChemAxon Traditional IUPAC Name 1-(3-carboximidoylbut-3-en-1-yl)-4-fluorobenzene ChemAxon Molecular Weight 177.2181 ChemAxon Monoisotopic Weight 177.095377594 ChemAxon SMILES FC1=CC=C(CCC(=C)C=N)C=C1 ChemAxon Molecular Formula C11H12FN ChemAxon InChI InChI=1S/C11H12FN/c1-9(8-13)2-3-10-4-6-11(12)7-5-10/h4-8,13H,1-3H2 ChemAxon InChIKey InChIKey=CFVUPEQWSFCCFT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 23.85 ChemAxon Refractivity 62.71 ChemAxon Polarizability 18.94 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.52 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937129 PubChem Substance 99444647 PDB MFG BE0002196 Amine oxidase [flavin-containing] B Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Amine oxidase [flavin-containing] B Amino acid transport and metabolism Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine MAOB Xp11.23 Mitochondrion 490-516 7.55 58764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6834 GenAtlas MAOB GeneCards MAOB GenBank Gene Database S62734 GenBank Protein Database 398415 UniProtKB P27338 UniProt Accession AOFB_HUMAN EC 1.4.3.4 MAO-B Monoamine oxidase type B >Amine oxidase [flavin-containing] B MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSY VGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWR TMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEV SALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQ TRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVY YKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEER LKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDR IYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTT FLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV >1560 bp ATGAGCAACAAATGCGACGTGGTCGTGGTGGGGGGCGGCATCTCAGGTATGGCAGCAGCC AAACTTCTGCATGACTCTGGACTGAATGTGGTTGTTCTGGAAGCCCGGGACCGTGTGGGA GGCAGGACTTACACTCTTAGGAACCAAAAGGTTAAATATGTGGACCTTGGAGGATCCTAT GTTGGACCAACCCAGAATCGTATCTTGAGATTAGCCAAGGAGCTAGGATTGGAGACCTAC AAAGTGAATGAGGTTGAGCGTCTGATCCACCATGTAAAGGGCAAATCATACCCCTTCAGG GGGCCATTCCCACCTGTATGGAATCCAATTACCTACTTAGATCATAACAACTTTTGGAGG ACAATGGATGACATGGGGCGAGAGATTCCGAGTGATGCCCCATGGAAGGCTCCCCTTGCA GAAGAGTGGGACAACATGACAATGAAGGAGCTACTGGACAAGCTCTGCTGGACTGAATCT GCAAAGCAGCTTGCCACTCTCTTTGTGAACCTGTGTGTCACTGCAGAGACCCATGAGGTC TCTGCTCTCTGGTTCCTGTGGTATGTGAAGCAGTGTGGAGGCACAACAAGAATCATCTCG ACAACAAATGGAGGACAGGAGAGGAAATTTGTGGGCGGATCTGGTCAAGTGAGTGAGCGG ATAATGGACCTCCTTGGAGACCGAGTGAAGCTGGAGAGGCCTGTGATCTACATTGACCAG ACAAGAGAAAATGTCCTTGTGGAGACCCTAAACCATGAGATGTATGAGGCTAAATATGTG ATTAGTGCTATTCCTCCTACTCTGGGCATGAAGATTCACTTCAATCCCCCTCTGCCAATG ATGAGAAACCAGATGATCACTCGTGTGCCTTTGGGTTCAGTCATCAAGTGTATAGTTTAT TATAAAGAGCCTTTCTGGAGGAAAAAGGATTACTGTGGAACCATGATTATTGATGGAGAA GAAGCTCCAGTTGCCTACACGTTGGATGATACCAAACCTGAAGGCAACTATGCTGCCATA ATGGGATTTATCCTGGCCCACAAAGCCAGAAAACTGGCACGTCTTACCAAAGAGGAAAGG TTGAAGAAACTTTGTGAACTCTATGCCAAGGTTCTGGGTTCCCTAGAAGCTCTGGAGCCA GTGCATTATGAAGAAAAGAACTGGTGTGAGGAGCAGTACTCTGGGGGCTGCTACACAACT TATTTCCCCCCTGGGATCCTGACTCAATATGGAAGGGTTCTACGCCAGCCAGTGGACAGG ATTTACTTTGCAGGCACCGAGACTGCCACACACTGGAGCGGCTACATGGAGGGGGCTGTA GAGGCCGGGGAGAGAGCAGCCCGAGAGATCCTGCATGCCATGGGGAAGATTCCAGAGGAT GAAATCTGGCAGTCAGAACCAGAGTCTGTGGATGTCCCTGCACAGCCCATCACCACCACC TTTTTGGAGAGACATTTGCCCTCCGTGCCAGGCCTGCTCAGGCTGATTGGATTGACCACC ATCTTTTCAGCAACGGCTCTTGGCTTCCTGGCCCACAAAAGGGGGCTACTTGTGAGAGTC PF01593 Amino_oxidase function catalytic activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism "
drug:(1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione	" experimental This compound belongs to the zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene. Zearalenones Organic Compounds Phenylpropanoids and Polyketides Macrolides and Analogues Zearalenones Hydroxybenzoic Acid Derivatives Methoxyphenols and Derivatives Anisoles Alkyl Aryl Ethers Ketones Carboxylic Acid Esters Secondary Alcohols 1,2-Diols Dialkyl Ethers Enols Polyamines Epoxides hydroxybenzoic acid methoxyphenol phenol ether anisole alkyl aryl ether phenol derivative benzene ketone secondary alcohol carboxylic acid ester polyol 1,2-diol oxirane ether dialkyl ether enol carboxylic acid derivative polyamine carbonyl group alcohol logP 0.95 ALOGPS logS -2.3 ALOGPS Water Solubility 1.86e+00 g/l ALOGPS logP 1.63 ChemAxon IUPAC Name (2R,4R,6S,7S,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.0^{2,4}]nonadeca-1(19),9,15,17-tetraene-8,14-dione ChemAxon Traditional IUPAC Name (2R,4R,6S,7S,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.0^{2,4}]nonadeca-1(19),9,15,17-tetraene-8,14-dione ChemAxon Molecular Weight 378.3732 ChemAxon Monoisotopic Weight 378.13146768 ChemAxon SMILES [H][C@@]12C[C@]([H])(O)[C@]([H])(O)C(=O)\C=C/C[C@]([H])(C)OC(=O)C3=C(O)C=C(OC)C=C3[C@@]1([H])O2 ChemAxon Molecular Formula C19H22O8 ChemAxon InChI InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1 ChemAxon InChIKey InChIKey=SSNQAUBBJYCSMY-KNTMUCJRSA-N ChemAxon Polar Surface Area (PSA) 125.82 ChemAxon Refractivity 94.98 ChemAxon Polarizability 37.57 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 9.47 ChemAxon pKa (strongest basic) -3.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9929643 PubChem Substance 99444376 ChemSpider 8105274 PDB HMY BE0000923 Mitogen-activated protein kinase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Mitogen-activated protein kinase 1 Involved in MAP kinase activity Involved in both the initiation and regulation of meiosis, mitosis, and postmitotic functions in differentiated cells by phosphorylating a number of transcription factors such as ELK1. Phosphorylates EIF4EBP1; required for initiation of translation. Phosphorylates microtubule-associated protein 2 (MAP2). Phosphorylates SPZ1 MAPK1 22q11.2|22q11.21 None 6.99 41390.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6871 GenAtlas MAPK1 GeneCards MAPK1 GenBank Gene Database M84489 GenBank Protein Database 182191 UniProtKB P28482 UniProt Accession MK01_HUMAN EC 2.7.11.24 ERK-2 ERT1 Extracellular signal-regulated kinase 2 MAP kinase 2 MAPK 2 Mitogen-activated protein kinase 2 p42-MAPK >Mitogen-activated protein kinase 1 MAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFE HQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQH LSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDH TGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHI LGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHK RIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS >1083 bp ATGGCGGCGGCGGCGGCGGCGGGCGCGGGCCCGGAGATGGTCCGCGGGCAGGTGTTCGAC GTGGGGCCGCGCTACACCAACCTCTCGTACATCGGCGAGGGCGCCTACGGCATGGTGTGC TCTGCTTATGATAATGTCAACAAAGTTCGAGTAGCTATCAAGAAAATCAGCCCCTTTGAG CACCAGACCTACTGCCAGAGAACCCTGAGGGAGATAAAAATCTTACTGCGCTTCAGACAT GAGAACATCATTGGAATCAATGACATTATTCGAGCACCAACCATCGAGCAAATGAAAGAT GTATATATAGTACAGGACCTCATGGAAACAGATCTTTACAAGCTCTTGAAGACACAACAC CTCAGCAATGACCATATCTGCTATTTTCTCTACCAGATCCTCAGAGGGTTAAAATATATC CATTCAGCTAACGTTCTGCACCGTGACCTCAAGCCTTCCAACCTGCTGCTCAACACCACC TGTGATCTCAAGATCTGTGACTTTGGCCTGGCCCGTGTTGCAGATCCAGACCATGATCAC ACAGGGTTCCTGACAGAATATGTGGCCACACGTTGGTACAGGGCTCCAGAAATTATGTTG AATTCCAAGGGCTACACCAAGTCCATTGATATTTGGTCTGTAGGCTGCATTCTGGCAGAA ATGCTTTCCAACAGGCCCATCTTTCCAGGGAAGCATTATCTTGACCAGCTGAATCACATT TTGGGTATTCTTGGATCCCCATCACAAGAAGACCTGAATTGTATAATAAATTTAAAAGCT AGGAACTATTTGCTTTCTCTTCCACACAAAAATAAGGTGCCATGGAACAGGCTGTTCCCA AATGCTGACTCCAAAGCTCTGGACTTATTGGACAAAATGTTGACATTCAACCCACACAAG AGGATTGAAGTAGAACAGGCTCTGGCCCACCCATATCTGGAGCAGTATTACGACCCGAGT GACGAGCCCATCGCCGAAGCACCATTCAAGTTCGACATGGAATTGGATGACTTGCCTAAG GAAAAGCTAAAAGAACTAATTTTTGAAGAGACTGCTAGATTCCAGCCAGGATACAGATCT TAA PF00069 Pkinase function protein serine/threonine kinase activity function receptor signaling protein serine/threonine kinase activity function nucleotide binding function MAP kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation "
drug:(1h-Indol-3-Yl)-(2-Mercapto-Ethoxyimino)-Acetic Acid	" experimental This compound belongs to the indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Indole-3-acetic Acid Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indolyl Carboxylic Acids and Derivatives Alpha Amino Acids and Derivatives Indoles Substituted Pyrroles Benzene and Substituted Derivatives Enolates Carboxylic Acids Polyamines Alkylthiols alpha-amino acid or derivative indole substituted pyrrole benzene pyrrole alkylthiol polyamine enolate carboxylic acid derivative carboxylic acid amine organonitrogen compound logP 1.27 ALOGPS logS -3.4 ALOGPS Water Solubility 1.06e-01 g/l ALOGPS logP 1.42 ChemAxon IUPAC Name (2R)-2-(1H-indol-3-yl)-2-[(2-sulfanylethoxy)amino]acetic acid ChemAxon Traditional IUPAC Name (R)-1H-indol-3-yl[(2-sulfanylethoxy)amino]acetic acid ChemAxon Molecular Weight 266.316 ChemAxon Monoisotopic Weight 266.072513014 ChemAxon SMILES [H][C@](NOCCS)(C(O)=O)C1=CNC2=C1C=CC=C2 ChemAxon Molecular Formula C12H14N2O3S ChemAxon InChI InChI=1S/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1 ChemAxon InChIKey InChIKey=FJAWIBGKKKXXAL-LLVKDONJSA-N ChemAxon Polar Surface Area (PSA) 74.35 ChemAxon Refractivity 80.66 ChemAxon Polarizability 27.27 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 4.38 ChemAxon pKa (strongest basic) 2.65 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447066 PubChem Substance 46507395 ChemSpider 394263 PDB MPE BE0001029 Interleukin-2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Interleukin-2 Involved in interleukin-2 receptor binding Produced by T-cells in response to antigenic or mitogenic stimulation, this protein is required for T-cell proliferation and other activities crucial to regulation of the immune response. Can stimulate B-cells, monocytes, lymphokine- activated killer cells, natural killer cells, and glioma cells IL2 4q26-q27 Secreted protein None 7.95 17628.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6001 GenAtlas IL2 GeneCards IL2 GenBank Gene Database J00264 GenBank Protein Database 5729676 UniProtKB P60568 UniProt Accession IL2_HUMAN Aldesleukin IL-2 Interleukin-2 precursor T-cell growth factor TCGF >Interleukin-2 precursor MYRMQLLSCIALSLALVTNSAPTSSSTKKTQLQLEHLLLDLQMILNGINNYKNPKLTRML TFKFYMPKKATELKHLQCLEEELKPLEEVLNLAQSKNFHLRPRDLISNINVIVLELKGSE TTFMCEYADETATIVEFLNRWITFCQSIISTLT >462 bp ATGTACAGGATGCAACTCCTGTCTTGCATTGCACTAAGTCTTGCACTTGTCACAAACAGT GCACCTACTTCAAGTTCTACAAAGAAAACACAGCTACAACTGGAGCATTTACTGCTGGAT TTACAGATGATTTTGAATGGAATTAATAATTACAAGAATCCCAAACTCACCAGGATGCTC ACATTTAAGTTTTACATGCCCAAGAAGGCCACAGAACTGAAACATCTTCAGTGTCTAGAA GAAGAACTCAAACCTCTGGAGGAAGTGCTAAATTTAGCTCAAAGCAAAAACTTTCACTTA AGACCCAGGGACTTAATCAGCAATATCAACGTAATAGTTCTGGAACTAAAGGGATCTGAA ACAACATTCATGTGTGAATATGCTGATGAGACAGCAACCATTGTAGAATTTCTGAACAGA TGGATTACCTTTTGTCAAAGCATCATCTCAACACTGACTTGA PF00715 IL2 component extracellular region function growth factor activity function receptor binding function cytokine activity function hematopoietin/interferon-class (D200-domain) cytokine receptor binding function interleukin-2 receptor binding function signal transducer activity process response to stimulus process response to biotic stimulus process defense response process immune response "
drug:(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Phenol Ethers Pyrrolidinecarboxamides Alkyl Aryl Ethers Sulfonyls Sulfonamides Hydroxamic Acids Enolates Polyamines benzenesulfonamide pyrrolidine carboxylic acid or derivative phenol ether pyrrolidine-2-carboxamide alkyl aryl ether benzene sulfonic acid derivative sulfonyl sulfonamide pyrrolidine carboxamide group hydroxamic acid polyamine enolate ether amine organonitrogen compound logP 0.2 ALOGPS logS -3 ALOGPS Water Solubility 4.59e-01 g/l ALOGPS logP -0.46 ChemAxon IUPAC Name (2R,4S)-1-[(4-butoxybenzene)sulfonyl]-N-hydroxy-4-methanesulfonamidopyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2R,4S)-1-(4-butoxybenzenesulfonyl)-N-hydroxy-4-methanesulfonamidopyrrolidine-2-carboxamide ChemAxon Molecular Weight 435.516 ChemAxon Monoisotopic Weight 435.113391549 ChemAxon SMILES CCCCOC1=CC=C(C=C1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(C)(=O)=O ChemAxon Molecular Formula C16H25N3O7S2 ChemAxon InChI InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1 ChemAxon InChIKey InChIKey=ULDXUWXTVRRUND-SWLSCSKDSA-N ChemAxon Polar Surface Area (PSA) 142.11 ChemAxon Refractivity 101.32 ChemAxon Polarizability 43.6 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.71 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5287415 PubChem Substance 46506803 ChemSpider 1222 PDB 111 BE0001116 Stromelysin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Stromelysin-1 Involved in protease activity Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase MMP3 11q22.3 Cytoplasmic None 6.07 53978.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7173 GenAtlas MMP3 GeneCards MMP3 GenBank Gene Database X05232 GenBank Protein Database 36633 UniProtKB P08254 UniProt Accession MMP3_HUMAN EC 3.4.24.17 Matrix metalloproteinase-3 MMP-3 SL-1 Stromelysin-1 precursor Transin-1 >Stromelysin-1 precursor MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPV VKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVN YTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNV LAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLY HSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVS TLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQF WAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEP GFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC >1434 bp ATGAAGAGTCTTCCAATCCTACTGTTGCTGTGCGTGGCAGTTTGCTCAGCCTATCCATTG GATGGAGCTGCAAGGGGTGAGGACACCAGCATGAACCTTGTTCAGAAATATCTAGAAAAC TACTACGACCTCAAAAAAGATGTGAAACAGTTTGTTAGGAGAAAGGACAGTGGTCCTGTT GTTAAAAAAATCCGAGAAATGCAGAAGTTCCTTGGATTGGAGGTGACGGGGAAGCTGGAC TCCGACACTCTGGAGGTGATGCGCAAGCCCAGGTGTGGAGTTCCTGATGTTGGTCACTTC AGAACCTTTCCTGGCATCCCGAAGTGGAGGAAAACCCACCTTACATACAGGATTGTGAAT TATACACCAGATTTGCCAAAAGATGCTGTTGATTCTGCTGTTGAGAAAGCTCTGAAAGTC TGGGAAGAGGTGACTCCACTCACATTCTCCAGGCTGTATGAAGGAGAGGCTGATATAATG ATCTCTTTTGCAGTTAGAGAACATGGAGACTTTTACCCTTTTGATGGACCTGGAAATGTT TTGGCCCATGCCTATGCCCCTGGGCCAGGGATTAATGGAGATGCCCACTTTGATGATGAT GAACAATGGACAAAGGATACAACAGGGACCAATTTATTTCTCGTTGCTGCTCATGAAATT GGCCACTCCCTGGGTCTCTTTCACTCAGCCAACACTGAAGCTTTGATGTACCCACTCTAT CACTCACTCACAGACCTGACTCGGTTCCGCCTGTCTCAAGATGATATAAATGGCATTCAG TCCCTCTATGGACCTCCCCCTGACTCCCCTGAGACCCCCCTGGTACCCACGGAACCTGTC CCTCCAGAACCTGGGACGCCAGCCAACTGTGATCCTGCTTTGTCCTTTGATGCTGTCAGC ACTCTGAGGGGAGAAATCCTGATCTTTAAAGACAGGCACTTTTGGCGCAAATCCCTCAGG AAGCTTGAACCTGAATTGCATTTGATCTCTTCATTTTGGCCATCTCTTCCTTCAGGCGTG GATGCCGCATATGAAGTTACTAGCAAGGACCTCGTTTTCATTTTTAAAGGAAATCAATTC TGGGCCATCAGAGGAAATGAGGTACGAGCTGGATACCCAAGAGGCATCCACACCCTAGGT TTCCCTCCAACCGTGAGGAAAATCGATGCAGCCATTTCTGATAAGGAAAAGAACAAAACA TATTTCTTTGTAGAGGACAAATACTGGAGATTTGATGAGAAGAGAAATTCCATGGAGCCA GGCTTTCCCAAGCAAATAGCTGAAGACTTTCCAGGGATTGACTCAAAGATTGATGCTGTT TTTGAAGAATTTGGGTTCTTTTATTTCTTTACTGGATCTTCACAGTTGGAGTTTGACCCA AATGCAAAGAAAGTGACACACACTTTGAAGAGTAACAGCTGGCTTAATTGTTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process "
drug:(1r)-4-[(1e,3e,5e,7z,9e,11z,13e,15e)-17-Hydroxy-3,7,12,16-Tetramethylheptadeca-1,3,5,7,9,11,13,15-Octaen-1-Yl]-3,5,5-Trimethylcyclohex-3-En-1-Ol	" experimental This compound belongs to the diterpenes. These are terpene compounds formed by four isoprene units. Diterpenes Organic Compounds Lipids Prenol Lipids Diterpenes Fatty Alcohols Cyclitols and Derivatives Secondary Alcohols Primary Alcohols Polyamines fatty alcohol cyclitol derivative cyclic alcohol secondary alcohol polyamine primary alcohol alcohol logP 6.84 ALOGPS logS -5.4 ALOGPS Water Solubility 1.57e-03 g/l ALOGPS logP 5.9 ChemAxon IUPAC Name (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol ChemAxon Traditional IUPAC Name (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol ChemAxon Molecular Weight 434.6533 ChemAxon Monoisotopic Weight 434.318480588 ChemAxon SMILES OC\C(C)=C\C=C\C(\C)=C/C=C/C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C ChemAxon Molecular Formula C30H42O2 ChemAxon InChI InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1 ChemAxon InChIKey InChIKey=FNAJVVMDXCOSFY-VFGOXHQXSA-N ChemAxon Polar Surface Area (PSA) 40.46 ChemAxon Refractivity 149.43 ChemAxon Polarizability 55.26 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 16.76 ChemAxon pKa (strongest basic) -1.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon ChEBI 39930 PubChem Compound 5287502 PubChem Substance 46506703 ChemSpider 21239499 PDB 3ON BE0002716 Apocarotenoid-15,15'-oxygenase Synechocystis sp. (strain PCC 6803 / Kazusa) unknown Apocarotenoid-15,15'-oxygenase Secondary metabolites biosynthesis, transport and catabolism sll1541 None 6.16 54287.0 Synechocystis sp. (strain PCC 6803 / Kazusa) GenBank Gene Database BA000022 UniProtKB P74334 UniProt Accession ACOX_SYNY3 >Lignostilbene-alpha,beta-dioxygenase MVTSPPTSSPSQRSYSPQDWLRGYQSQPQEWDYWVEDVEGSIPPDLQGTLYRNGPGLLEI GDRPLKHPFDGDGMVTAFKFPGDGRVHFQSKFVRTQGYVEEQKAGKMIYRGVFGSQPAGG WLKTIFDLRLKNIANTNITYWGDRLLALWEGGQPHRLEPSNLATIGLDDLGGILAEGQPL SAHPRIDPASTFDGGQPCYVTFSIKSSLSSTLTLLELDPQGKLLRQKTETFPGFAFIHDF AITPHYAIFLQNNVTLNGLPYLFGLRGAGECVQFHPDKPAQIILVPRDGGEIKRIPVQAG FVFHHANAFEENGKIILDSICYNSLPQVDTDGDFRSTNFDNLDPGQLWRFTIDPAAATVE KQLMVSRCCEFPVVHPQQVGRPYRYVYMGAAHHSTGNAPLQAILKVDLESGTETLRSFAP HGFAGEPIFVPRPGGVAEDDGWLLCLIYKADLHRSELVILDAQDITAPAIATLKLKHHIP YPLHGSWAQT >1473 bp TCAAGTCTGGGCCCAGGAACCGTGCAGGGGATAGGGAATGTGATGCTTTAACTTCAAAGT GGCGATCGCCGGAGCAGTAATGTCCTGAGCATCAAGAATCACTAGTTCGGAACGGTGCAA ATCAGCTTTATAAATCAAGCAGAGCAACCAACCATCATCTTCAGCCACGCCACCGGGTCG GGGCACAAAAATAGGTTCCCCGGCAAAACCATGGGGGGCAAAGGAACGTAGAGTTTCAGT GCCGGACTCTAGATCTACTTTGAGAATGGCCTGAAGGGGAGCATTGCCTGTGCTATGGTG TGCGGCTCCCATGTAAACATAGCGATATGGACGGCCAACCTGCTGGGGATGGACAACGGG AAACTCGCAACAACGACTAACCATTAACTGTTTTTCCACCGTGGCTGCTGCGGGATCAAT GGTGAAACGCCATAACTGTCCGGGATCTAAATTATCGAAATTCGTACTACGAAAATCCCC ATCGGTGTCTACCTGGGGCAGGGAATTGTAACAAATGGAATCGAGGATTATTTTGCCATT TTCCTCAAAAGCGTTGGCATGGTGAAAAACAAAGCCTGCCTGTACCGGAATTCTTTTTAT TTCTCCACCGTCCCTAGGAACGAGAATAATTTGAGCAGGTTTATCGGGATGAAATTGCAC ACATTCCCCTGCTCCTCGCAAACCGAAAAGGTAGGGTAACCCGTTGAGAGTAACGTTATT TTGCAGAAAAATGGCGTAATGGGGCGTGATCGCAAAATCATGAATAAAAGCAAAACCAGG AAAAGTTTCAGTTTTTTGCCGCAACAATTTACCCTGGGGGTCTAGCTCTAACAGGGTGAG GGTACTGCTCAAGCTGGATTTAATTGAAAAGGTCACATAGCAGGGTTGGCCCCCATCAAA AGTTGAAGCCGGATCAATGCGGGGATGGGCCGACAGGGGTTGCCCTTCCGCAAGAATGCC GCCCAAATCATCCAACCCAATGGTTGCTAAGTTTGATGGTTCCAAGCGATGGGGTTGTCC CCCTTCCCATAGGGCCAAGAGGCGATCGCCCCAGTAGGTAATGTTGGTGTTGGCAATGTT TTTTAGCCGTAAGTCAAAGATAGTTTTGAGCCAGCCCCCCGCCGGTTGGGAACCAAAGAC GCCCCGATAGATCATTTTTCCCGCTTTTTGCTCTTCCACGTAACCCTGGGTGCGGACAAA TTTGCTCTGGAAATGTACTCGACCGTCCCCAGGAAATTTAAAGGCTGTCACCATGCCGTC CCCGTCAAAGGGATGCTTCAAAGGGCGATCGCCAATTTCCAATAATCCAGGGCCGTTGCG ATAGAGCGTTCCCTGGAGGTCTGGGGGTATGCTCCCTTCCACGTCTTCGACCCAATAATC CCACTCCTGGGGCTGGGACTGGTAACCTCTCAGCCAATCCTGCGGACTGTAGGAGCGCTG CGATGGGGAACTGGTTGGGGGGGAAGTGACCAT PF03055 RPE65 "
drug:(1r,4s)-2-Azabornane	" experimental This compound belongs to the piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Piperidines Organic Compounds Heterocyclic Compounds Piperidines Pyrrolidines Polyamines Dialkylamines pyrrolidine secondary aliphatic amine polyamine secondary amine amine organonitrogen compound logP 2.06 ALOGPS logS -1.5 ALOGPS Water Solubility 4.38e+00 g/l ALOGPS logP 1.63 ChemAxon IUPAC Name (1S,4R)-1,7,7-trimethyl-2-azabicyclo[2.2.1]heptane ChemAxon Traditional IUPAC Name (1r,4s)-2-azabornane ChemAxon Molecular Weight 139.238 ChemAxon Monoisotopic Weight 139.136099549 ChemAxon SMILES CC1(C)[C@H]2CC[C@]1(C)NC2 ChemAxon Molecular Formula C9H17N ChemAxon InChI InChI=1S/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3/t7-,9-/m0/s1 ChemAxon InChIKey InChIKey=OLTRGBMOWPXXIG-CBAPKCEASA-N ChemAxon Polar Surface Area (PSA) 12.03 ChemAxon Refractivity 42.75 ChemAxon Polarizability 17.02 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 11.35 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936374 PubChem Substance 46509082 ChemSpider 3668001 PDB 2BN "
drug:(1s)-1(9-Deazahypoxanthin-9yl)1,4-Dideoxy-1,4-Imino-D-Ribitol-5-Phosphate	" experimental This compound belongs to the pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrolopyrimidines Organic Compounds Heterocyclic Compounds Pyrrolopyrimidines Pyrimidones Substituted Pyrroles Organic Phosphoric Acids Organophosphate Esters Pyrrolidines Secondary Alcohols 1,2-Diols 1,2-Aminoalcohols Dialkylamines Polyamines pyrimidone organic phosphate substituted pyrrole phosphoric acid ester pyrimidine pyrrolidine pyrrole 1,2-diol 1,2-aminoalcohol secondary alcohol polyamine secondary amine secondary aliphatic amine amine alcohol organonitrogen compound logP -1.9 ALOGPS logS -1.8 ALOGPS Water Solubility 5.19e+00 g/l ALOGPS logP -4.4 ChemAxon IUPAC Name {[(2S,3S,4S,5S)-3,4-dihydroxy-5-{4-oxopyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3S,4S,5S)-3,4-dihydroxy-5-{4-oxopyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid ChemAxon Molecular Weight 345.2252 ChemAxon Monoisotopic Weight 345.060010334 ChemAxon SMILES O[C@H]1[C@H](COP(O)(O)=O)N[C@H]([C@@H]1O)c1cnc2c1N=CNC2=O ChemAxon Molecular Formula C11H14N4O7P ChemAxon InChI InChI=1S/C11H14N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7-,9-,10-/m0/s1 ChemAxon InChIKey InChIKey=BNBLIPPJYHOAER-YNAXYJCJSA-N ChemAxon Polar Surface Area (PSA) 177.89 ChemAxon Refractivity 72.38 ChemAxon Polarizability 30.21 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 1.5 ChemAxon pKa (strongest basic) 8.68 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 46936297 PubChem Substance 46507599 PDB IRP BE0001516 Hypoxanthine-guanine-xanthine phosphoribosyltransferase Plasmodium falciparum (isolate FCR-3 / Gambia) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Hypoxanthine-guanine-xanthine phosphoribosyltransferase Nucleotide transport and metabolism Works with guanine, hypoxanthine and xanthine LACZ Cytoplasm None 7.49 26349.0 Plasmodium falciparum (isolate FCR-3 / Gambia) GenBank Gene Database X16279 GenBank Protein Database 9914 UniProtKB P20035 UniProt Accession HGXR_PLAFG EC 2.4.2.- HGPRT HGXPRT HGXPRTase >Hypoxanthine-guanine-xanthine phosphoribosyltransferase MPIPNNPGAGENAFDPVFVNDDDGYDLDSFMIPAHYKKYLTKVLVPNGVIKNRIEKLAYD IKKVYNNEEFHILCLLKGSRGFFTALLKHLSRIHNYSAVETSKPLFGEHYVRVKSYCNDQ STGTLEIVSEDLSCLKGKHVLIVEDIIDTGKTLVKFCEYLKKFEIKTVAIACLFIKRTPL WNGFKADFVGFSIPDHFVVGYSLDYNEIFRDLDHCCLVNDEGKKKYKATSL >696 bp ATGCCAATACCAAATAATCCAGGAGCTGGTGAAAATGCCTTTGATCCCGTTTTCGTAAAC GATGACGATGGTTATGACCTTGATTCTTTTATGATCCCTGCACATTATAAAAAATATCTT ACCAAGGTCTTAGTTCCAAATGGTGTCATAAAAAACCGTATTGAGAAATTGGCTTATGAT ATTAAAAAGGTGTACAACAATGAAGAGTTTCATATTCTTTGTTTGTTGAAAGGTTCTCGT GGTTTTTTCACTGCTCTCTTAAAGCATTTAAGTAGAATACATAATTATAGTGCCGTTGAG ACGTCCAAACCATTATTTGGAGAACACTACGTACGTGTGAAATCCTATTGTAATGACCAA TCAACAGGTACATTAGAAATTGTAAGTGAAGATTTATCTTGTTTAAAAGGAAAACATGTA TTAATTGTTGAAGATATTATTGATACTGGTAAAACATTAGTAAAGTTTTGTGAATACTTA AAGAAATTTGAAATAAAAACCGTTGCCATCGCTTGTCTTTTTATTAAAAGAACACCTTTG TGGAATGGTTTTAAAGCTGATTTCGTTGGATTCTCAATTCCTGATCACTTTGTTGTTGGT TATAGTTTAGACTATAATGAAATTTTCAGAGATCTTGACCATTGTTGTTTGGTTAATGAT GAGGGAAAAAAGAAATATAAAGCAACTTCATTATAA PF00156 Pribosyltran component cell component intracellular component cytoplasm function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring pentosyl groups function hypoxanthine phosphoribosyltransferase activity function catalytic activity process metabolism process purine salvage process cellular metabolism process purine ribonucleoside salvage process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process process nucleoside metabolism "
drug:(1s)-1-(9-Deazaadenin-9-Yl)-1,4,5-Trideoxy-1,4-Imino-5-Methylthio-D-Ribitol	" experimental This compound belongs to the pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrolopyrimidines Organic Compounds Heterocyclic Compounds Pyrrolopyrimidines Substituted Pyrroles Pyrrolidines Secondary Alcohols 1,2-Aminoalcohols 1,2-Diols Polyamines Dialkylamines Thioethers Carboxamidines Monoalkylamines substituted pyrrole pyrrole pyrrolidine 1,2-aminoalcohol secondary alcohol 1,2-diol amidine secondary amine secondary aliphatic amine thioether polyamine carboxylic acid amidine primary aliphatic amine alcohol amine primary amine organonitrogen compound logP -1.6 ALOGPS logS -2.5 ALOGPS Water Solubility 8.76e-01 g/l ALOGPS logP -1.4 ChemAxon IUPAC Name (2S,3S,4R,5S)-2-[(4R)-4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol ChemAxon Traditional IUPAC Name (2S,3S,4R,5S)-2-[(4R)-4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol ChemAxon Molecular Weight 297.377 ChemAxon Monoisotopic Weight 297.125945567 ChemAxon SMILES CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)C1=CNC2=C1N=CN[C@H]2N ChemAxon Molecular Formula C12H19N5O2S ChemAxon InChI InChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12-/m1/s1 ChemAxon InChIKey InChIKey=YLCQGEBEQIBOOJ-XKBJCNPTSA-N ChemAxon Polar Surface Area (PSA) 118.69 ChemAxon Refractivity 79.17 ChemAxon Polarizability 31.06 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 12.93 ChemAxon pKa (strongest basic) 8.64 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 46936314 PubChem Substance 46508814 PDB MTM BE0001128 S-methyl-5'-thioadenosine phosphorylase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown S-methyl-5'-thioadenosine phosphorylase Nucleotide transport and metabolism Plays a major role in polyamine metabolism and is important for the salvage of both adenine and methionine MTAP 9p21 Cytoplasm None 7.21 31236.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7413 GenAtlas MTAP GeneCards MTAP GenBank Gene Database U22233 GenBank Protein Database 847724 UniProtKB Q13126 UniProt Accession MTAP_HUMAN 5'- methylthioadenosine phosphorylase EC 2.4.2.28 MTA phosphorylase MTAPase >S-methyl-5-thioadenosine phosphorylase MASGTTTTAVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLAR HGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVIIDQFIDRTTMR PQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSR AESFMFRTWGADVINMTTVPEVVLAKEAGICYASIAMATDYDCWKEHEEAVSVDRVLKTL KENANKAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLLPRH >852 bp ATGGCCTCTGGCACCACCACCACCGCCGTGAAGATTGGAATAATTGGTGGAACAGGCCTG GATGATCCAGAAATTTTAGAAGGAAGAACTGAAAAATATGTGGATACTCCATTTGGCAAG CCATCTGATGCCTTAATTTTGGGGAAGATAAAAAATGTTGATTGCATCCTCCTTGCAAGG CATGGAAGGCAGCACACCATCATGCCTTCAAAGGTCAACTACCAGGCGAACATCTGGGCT TTGAAGGAAGAGGGCTGTACACATGTCATAGTGACCACAGCTTGTGGCTCCTTGAGGGAG GAGATTCAGCCCGGCGATATTGTCATTATTGATCAGTTCATTGACAGGACCACTATGAGA CCTCAGTCCTTCTATGATGGAAGTCATTCTTGTGCCAGAGGAGTGTGCCATATTCCAATG GCTGAGCCGTTTTGCCCCAAAACGAGAGAGGTTCTTATAGAGACTGCTAAGAAGCTAGGA CTCCGGTGCCACTCAAAGGGGACAATGGTCACAATCGAGGGACCTCGTTTTAGCTCCCGG GCAGAAAGCTTCATGTTCCGCACCTGGGGGGCGGATGTTATCAACATGACCACAGTTCCA GAGGTGGTTCTTGCTAAGGAGGCTGGAATTTGTTACGCAAGTATCGCCATGGCGACAGAT TATGACTGCTGGAAGGAGCACGAGGAAGCAGTTTCGGTGGACCGGGTCTTAAAGACCCTG AAAGAAAACGCTAATAAAGCCAAAAGCTTACTGCTCACTACCATACCTCAGATAGGGTCC ACAGAATGGTCAGAAACCCTCCATAACCTGAAGAATATGGCCCAGTTTTCTGTTTTATTA CCAAGACATTAA BE0002007 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Nucleotide transport and metabolism Responsible for cleavage of the glycosidic bond in both 5'-methylthioadenosine (MTA) and S-adenosylhomocysteine (SAH) mtnN Cytoplasmic None 4.9 24354.0 Escherichia coli (strain K12) GenBank Gene Database U24438 GenBank Protein Database 2981267 UniProtKB P0AF12 UniProt Accession MTNN_ECOLI 5'-methylthioadenosine nucleosidase EC 3.2.2.9 P46 S-adenosylhomocysteine nucleosidase >MTA/SAH nucleosidase MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGAT LLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFK ADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAH VCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG >699 bp ATGAAAATCGGCATCATTGGTGCAATGGAAGAAGAAGTTACGCTGCTGCGTGACAAAATC GAAAACCGTCAAACTATCAGTCTCGGCGGTTGCGAAATCTATACCGGCCAACTGAATGGA ACCGAGGTTGCGCTTCTGAAATCGGGCATCGGTAAAGTCGCTGCGGCGCTGGGTGCCACT TTGCTGTTGGAACACTGCAAGCCAGATGTGATTATTAACACCGGTTCTGCCGGTGGCCTG GCACCAACGTTGAAAGTGGGCGATATCGTTGTCTCGGACGAAGCACGTTATCACGACGCG GATGTCACGGCATTTGGTTATGAATACGGTCAGTTACCAGGCTGTCCGGCAGGCTTTAAA GCTGACGATAAACTGATCGCTGCCGCTGAGGCCTGCATTGCCGAACTGAATCTTAACGCT GTACGTGGCCTGATTGTTAGCGGCGACGCTTTCATCAACGGTTCTGTTGGTCTGGCGAAA ATCCGCCACAACTTCCCACAGGCCATTGCTGTAGAGATGGAAGCGACGGCAATCGCCCAT GTCTGCCACAATTTCAACGTCCCGTTTGTTGTCGTACGCGCCATCTCCGACGTGGCCGAT CAACAGTCTCATCTTAGCTTCGATGAGTTCCTGGCTGTTGCCGCTAAACAGTCCAGCCTG ATGGTTGAGTCACTGGTGCAGAAACTTGCACATGGCTAA PF01048 PNP_UDP_1 function methylthioadenosine nucleosidase activity function adenosylhomocysteine nucleosidase activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing N-glycosyl compounds function catalytic activity process methionine metabolism process metabolism process cellular metabolism process amino acid metabolism process methionine salvage process amino acid and derivative metabolism process nucleoside catabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleoside metabolism process sulfur amino acid metabolism process physiological process "
drug:(1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol	" experimental This compound belongs to the thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Secondary Alcohols 1,2-Aminoalcohols Polyamines Monoalkylamines 1,2-aminoalcohol secondary alcohol polyamine primary amine amine primary aliphatic amine alcohol organonitrogen compound logP -0.28 ALOGPS logS -1.4 ALOGPS Water Solubility 5.67e+00 g/l ALOGPS logP -0.23 ChemAxon IUPAC Name (1R,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol ChemAxon Traditional IUPAC Name (1R,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol ChemAxon Molecular Weight 158.221 ChemAxon Monoisotopic Weight 158.051383642 ChemAxon SMILES C[C@@H](O)[C@@H](N)C1=NC=CS1 ChemAxon Molecular Formula C6H10N2OS ChemAxon InChI InChI=1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5-/m1/s1 ChemAxon InChIKey InChIKey=QWDNYLFSFTUIKH-RFZPGFLSSA-N ChemAxon Polar Surface Area (PSA) 59.14 ChemAxon Refractivity 39.52 ChemAxon Polarizability 15.97 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.54 ChemAxon pKa (strongest basic) 7.67 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936770 PubChem Substance 46505336 PDB XAA "
drug:(1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate	" experimental This compound belongs to the inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Inositol Phosphates Organic Compounds Organooxygen Compounds Alcohols and Polyols Cyclic Alcohols and Derivatives Cyclohexanols Organophosphate Esters Organic Phosphoric Acids Polyamines cyclohexanol phosphoric acid ester organic phosphate secondary alcohol polyamine logP -0.45 ALOGPS logS -1.6 ALOGPS Water Solubility 1.15e+01 g/l ALOGPS logP -4.3 ChemAxon IUPAC Name {[(1S,2s,3R,4R,5s,6S)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(1S,2s,3R,4R,5s,6S)-2,5-dihydroxy-3,4,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid ChemAxon Molecular Weight 500.0755 ChemAxon Monoisotopic Weight 499.928709756 ChemAxon SMILES O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O ChemAxon Molecular Formula C6H16O18P4 ChemAxon InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6+ ChemAxon InChIKey InChIKey=ZAWIXNGTTZTBKV-NIPYSYMMSA-N ChemAxon Polar Surface Area (PSA) 307.5 ChemAxon Refractivity 79.27 ChemAxon Polarizability 34.16 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 14 ChemAxon H Bond Donor Count 10 ChemAxon pKa (strongest acidic) 0.35 ChemAxon Physiological Charge -8 ChemAxon Number of Rings 1 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 121969 PubChem Substance 46506539 PDB I4P "
drug:(1s,3s,4s)-1,3,4-Triphospho-Myo-Inositol	" experimental This compound belongs to the inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Inositol Phosphates Organic Compounds Organooxygen Compounds Alcohols and Polyols Cyclic Alcohols and Derivatives Cyclohexanols Organophosphate Esters Organic Phosphoric Acids 1,2-Diols Polyamines cyclohexanol phosphoric acid ester organic phosphate polyol 1,2-diol secondary alcohol polyamine logP -0.86 ALOGPS logS -1.4 ALOGPS Water Solubility 1.48e+01 g/l ALOGPS logP -4.2 ChemAxon IUPAC Name {[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid ChemAxon Molecular Weight 420.0956 ChemAxon Monoisotopic Weight 419.962379346 ChemAxon SMILES O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O ChemAxon Molecular Formula C6H15O15P3 ChemAxon InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1 ChemAxon InChIKey InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-N ChemAxon Polar Surface Area (PSA) 260.97 ChemAxon Refractivity 68.39 ChemAxon Polarizability 29.69 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 12 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 0.54 ChemAxon pKa (strongest basic) -3.7 ChemAxon Physiological Charge -6 ChemAxon Number of Rings 1 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 439455 PubChem Substance 46506250 ChemSpider 784 PDB I3S "
drug:(1s,6s,7r,8r,8ar)-1,6,7,8-Tetrahydroxyindolizidine	" 79831-76-8 experimental This compound belongs to the indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. Indolizidines Organic Compounds Heterocyclic Compounds Indolizidines Piperidines Pyrrolidines Tertiary Amines 1,2-Diols Secondary Alcohols Polyamines piperidine pyrrolidine tertiary amine secondary alcohol polyol 1,2-diol polyamine amine alcohol organonitrogen compound logP -2.1 ALOGPS logS 0.77 ALOGPS Water Solubility 1.11e+03 g/l ALOGPS logP -2.6 ChemAxon IUPAC Name (1S,6S,7R,8R,8aS)-octahydroindolizine-1,6,7,8-tetrol ChemAxon Traditional IUPAC Name (1S,6S,7R,8R,8aS)-octahydroindolizine-1,6,7,8-tetrol ChemAxon Molecular Weight 189.209 ChemAxon Monoisotopic Weight 189.100107973 ChemAxon SMILES O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]12 ChemAxon Molecular Formula C8H15NO4 ChemAxon InChI InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6-,7+,8+/m0/s1 ChemAxon InChIKey InChIKey=JDVVGAQPNNXQDW-QYYLWSOASA-N ChemAxon Polar Surface Area (PSA) 84.16 ChemAxon Refractivity 44.44 ChemAxon Polarizability 18.68 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.89 ChemAxon pKa (strongest basic) 8.96 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 11063191 PubChem Substance 46507978 KEGG Compound C02256 ChemSpider 2494 PDB CTS BE0001345 Glucan 1,3-beta-glucosidase Yeast # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glucan 1,3-beta-glucosidase Carbohydrate transport and metabolism Beta-glucanases participate in the metabolism of beta- glucan, the main structural component of the cell wall. It could also function biosynthetically as a transglycosylase XOG1 Secreted protein None 5.37 50022.0 Yeast GenBank Gene Database X56556 GenBank Protein Database 578126 UniProtKB P29717 UniProt Accession EXG_CANAL EC 3.2.1.58 Exo-1,3-beta- glucanase Glucan 1,3-beta-glucosidase precursor >Glucan 1,3-beta-glucosidase precursor MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGG WFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAALRILQKHWSTWITEQDFKQ ISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQN GFDNSGLRDSYNSQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDK LKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGE LSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPY IGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNG LFPQPVTDRQFPNQCGFH >1317 bp ATGCAGTTATCATTTATCTTAACATCATCGGTATTTATATTATTGCTTGAATTTGTTAAA GCCCTGGTTATTTCTAATCCATTTAAACCAAATGGAAACTTGAAATTCAAGAGAGGAGGC GGACATAATGTTGCTTGGGATTATGATAATAATGTTATCAGAGGTGTCAATTTGGGTGGT TGGTTTGTCCTTGAACCATATATGACACCATCACTTTTTGAACCATTCCAAAATGGAAAT GATCAGTCTGGAGTTCCAGTTGACGAATATCACTGGACACAAACTTTGGGTAAGGAAGCT GCTCTGAGAATTTTGCAAAAACATTGGAGTACTTGGATCACTGAACAAGACTTTAAACAA ATTAGTAATTTGGGATTGAACTTTGTTCGTATTCCTATTGGTTATTGGGCTTTCCAATTG TTGGATAATGATCCATACGTCCAAGGTCAAGTTCAGTATTTGGAAAAGGCTTTGGGCTGG GCCAGAAAGAATAATATCAGAGTTTGGATTGATTTGCACGGTGCACCAGGCTCTCAAAAT GGGTTTGACAACTCCGGTTTAAGAGATAGCTACAATTTCCAAAACGGTGATAACACCCAA GTTACTTTGAATGTATTGAATACTATTTTCAAAAAGTATGGTGGCAACGAATACTCTGAC GTTGTTATTGGTATTGAATTGCTTAATGAACCATTGGGTCCAGTTTTGAATATGGATAAA TTGAAACAATTTTTCTTGGATGGTTACAACTCTCTTAGACAAACTGGATCAGTCACCCCA GTTATCATTCACGATGCTTTCCAAGTCTTTGGCTATTGGAATAACTTTTTGACTGTTGCT GAAGGTCAATGGAATGTTGTTGTTGACCATCATCATTACCAAGTGTTTTCCGGTGGTGAA TTATCTCGTAACATTAACGACCACATTTCAGTTGCTTGTAACTGGGGTTGGGATGCTAAA AAGGAATCCCATTGGAACGTCGCTGGTGAATGGTCTGCTGCTTTGACAGATTGTGCTAAA TGGTTGAATGGTGTCAACAGAGGAGCACGTTATGAGGGTGCTTACGATAATGCTCCATAC ATTGGATCCTGTCAACCATTGTTGGATATTTCCCAATGGTCTGATGAACACAAAACCGAC ACAAGAAGATACATTGAGGCTCAATTGGATGCTTTTGAATACACTGGAGGCTGGGTCTTC TGGAGTTGGAAGACTGAAAATGCCCCTGAATGGAGTTTCCAAACCTTGACTTACAATGGT CTTTTCCCACAACCAGTTACTGATAGACAATTCCCAAACCAATGTGGCTTTCACTGA PF00150 Cellulase function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism "
drug:(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM	" experimental This compound belongs to the organic phosphonic acids. These are organic compounds containing phosphonic acid. Organic Phosphonic Acids Organic Compounds Organophosphorus Compounds Organic Phosphonic Acids and Derivatives Organic Phosphonic Acids Polyamines polyamine logP 3.02 ALOGPS logS -3.6 ALOGPS Water Solubility 1.14e-01 g/l ALOGPS logP 2.77 ChemAxon IUPAC Name [2-(dodecyldimethylphosphaniumyl)-1-phosphonoethyl]phosphonic acid ChemAxon Traditional IUPAC Name 2-(dodecyldimethylphosphaniumyl)-1-phosphonoethylphosphonic acid ChemAxon Molecular Weight 419.3906 ChemAxon Monoisotopic Weight 419.188123484 ChemAxon SMILES CCCCCCCCCCCC[P+](C)(C)CC(P(O)(O)=O)P(O)(O)=O ChemAxon Molecular Formula C16H38O6P3 ChemAxon InChI InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1 ChemAxon InChIKey InChIKey=QCMHKGWUOSRYCF-UHFFFAOYSA-O ChemAxon Polar Surface Area (PSA) 115.06 ChemAxon Refractivity 104.31 ChemAxon Polarizability 43.69 ChemAxon Rotatable Bond Count 15 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.15 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24836815 PubChem Substance 99443692 ChemSpider 22376377 PDB 742 BE0003570 Geranylgeranyl pyrophosphate synthase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Geranylgeranyl pyrophosphate synthase Coenzyme transport and metabolism Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins GGPS1 1q43 Cytoplasm None 6.06 34870.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:4249 GeneCards GGPS1 GenBank Gene Database AB017971 GenBank Protein Database 4520350 UniProtKB O95749 UniProt Accession GGPPS_HUMAN Dimethylallyltranstransferase Farnesyltranstransferase Geranylgeranyl diphosphate synthase Geranyltranstransferase GGPP synthetase GGPPSase >Geranylgeranyl pyrophosphate synthetase MEKTQETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIIIEVTEMLHNAS LLIDDIEDNSKLRRGFPVAHSIYGIPSVINSANYVYFLGLEKVLTLDHPDAVKLFTRQLL ELHQGQGLDIYWRDNYTCPTEEEYKAMVLQKTGGLFGLAVGLMQLFSDYKEDLKPLLNTL GLFFQIRDDYANLHSKEYSENKSFCEDLTEGKFSFPTIHAIWSRPESTQVQNILRQRTEN IDIKKYCVHYLEDVGSFEYTRNTLKELEAKAYKQIDARGGNPELVALVKHLSKMFKEENE PF00348 polyprenyl_synt process primary metabolism process lipid metabolism process cellular lipid metabolism process isoprenoid metabolism process isoprenoid biosynthesis process physiological process process metabolism "
drug:(2,6-DIMETHYL-PHENOXY)-ACETIC ACID	" experimental This compound belongs to the phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Phenoxyacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenoxyacetic Acid Derivatives Phenol Ethers Toluenes Alkyl Aryl Ethers Polyols Enolates Carboxylic Acids Polyamines phenol ether alkyl aryl ether toluene polyol polyamine ether carboxylic acid carboxylic acid derivative enolate logP 2.07 ALOGPS logS -2.2 ALOGPS Water Solubility 1.17e+00 g/l ALOGPS logP 2.32 ChemAxon IUPAC Name 2-(2,6-dimethylphenoxy)acetic acid ChemAxon Traditional IUPAC Name 2,6-dimethylphenoxyacetic acid ChemAxon Molecular Weight 180.2005 ChemAxon Monoisotopic Weight 180.07864425 ChemAxon SMILES CC1=CC=CC(C)=C1OCC(O)=O ChemAxon Molecular Formula C10H12O3 ChemAxon InChI InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12) ChemAxon InChIKey InChIKey=MLBCURLNKYKBEQ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 46.53 ChemAxon Refractivity 48.69 ChemAxon Polarizability 18.84 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.04 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 101369 PubChem Substance 99444105 ChemSpider 91599 PDB DBA BE0001732 Gag-Pol polyprotein HIV-2 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Involved in RNA binding Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 8.67 164647.0 HIV-2 GenBank Gene Database X05291 UniProtKB P04584 UniProt Accession POL_HV2RO Pr160Gag-Pol >Gag-Pol polyprotein MGARNSVLRGKKADELERIRLRPGGKKKYRLKHIVWAANKLDRFGLAESLLESKEGCQKI LTVLDPMVPTGSENLKSLFNTVCVIWCIHAEEKVKDTEGAKQIVRRHLVAETGTAEKMPS TSRPTAPSSEKGGNYPVQHVGGNYTHIPLSPRTLNAWVKLVEEKKFGAEVVPGFQALSEG CTPYDINQMLNCVGDHQAAMQIIREIINEEAAEWDVQHPIPGPLPAGQLREPRGSDIAGT TSTVEEQIQWMFRPQNPVPVGNIYRRWIQIGLQKCVRMYNPTNILDIKQGPKEPFQSYVD RFYKSLRAEQTDPAVKNWMTQTLLVQNANPDCKLVLKGLGMNPTLEEMLTACQGVGGPGQ KARLMAEALKEVIGPAPIPFAAAQQRKAFKCWNCGKEGHSARQCRAPRRQGCWKCGKPGH IMTNCPDRQAGFLRTGPLGKEAPQLPRGPSSAGADTNSTPSGSSSGSTGEIYAAREKTER AERETIQGSDRGLTAPRAGGDTIQGATNRGLAAPQFSLWKRPVVTAYIEGQPVEVLLDTG ADDSIVAGIELGNNYSPKIVGGIGGFINTKEYKNVEIEVLNKKVRATIMTGDTPINIFGR NILTALGMSLNLPVAKVEPIKIMLKPGKDGPKLRQWPLTKEKIEALKEICEKMEKEGQLE EAPPTNPYNTPTFAIKKKDKNKWRMLIDFRELNKVTQDFTEIQLGIPHPAGLAKKRRITV LDVGDAYFSIPLHEDFRPYTAFTLPSVNNAEPGKRYIYKVLPQGWKGSPAIFQHTMRQVL EPFRKANKDVIIIQYMDDILIASDRTDLEHDRVVLQLKELLNGLGFSTPDEKFQKDPPYH WMGYELWPTKWKLQKIQLPQKEIWTVNDIQKLVGVLNWAAQLYPGIKTKHLCRLIRGKMT LTEEVQWTELAEAELEENRIILSQEQEGHYYQEEKELEATVQKDQENQWTYKIHQEEKIL KVGKYAKVKNTHTNGIRLLAQVVQKIGKEALVIWGRIPKFHLPVEREIWEQWWDNYWQVT WIPDWDFVSTPPLVRLAFNLVGDPIPGAETFYTDGSCNRQSKEGKAGYVTDRGKDKVKKL EQTTNQQAELEAFAMALTDSGPKVNIIVDSQYVMGISASQPTESESKIVNQIIEEMIKKE AIYVAWVPAHKGIGGNQEVDHLVSQGIRQVLFLEKIEPAQEEHEKYHSNVKELSHKFGIP NLVARQIVNSCAQCQQKGEAIHGQVNAELGTWQMDCTHLEGKIIIVAVHVASGFIEAEVI PQESGRQTALFLLKLASRWPITHLHTDNGANFTSQEVKMVAWWIGIEQSFGVPYNPQSQG VVEAMNHHLKNQISRIREQANTIETIVLMAIHCMNFKRRGGIGDMTPSERLINMITTEQE IQFLQAKNSKLKDFRVYFREGRDQLWKGPGELLWKGEGAVLVKVGTDIKIIPRRKAKIIR DYGGRQEMDSGSHLEGAREDGEMA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function endoribonuclease activity, producing 5'-phosphomonoesters function catalytic activity function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function integrase activity function hydrolase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding process DNA replication process metabolism process DNA metabolism process RNA-dependent DNA replication process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "
drug:(2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Acetophenones Benzoyl Derivatives Toluenes Bromobenzenes Aryl Bromides Primary Carboxylic Acid Amides Ketones Carboxylic Acids Enolates Polyamines Secondary Amines Organobromides acetophenone benzoyl toluene bromobenzene aryl bromide aryl halide benzene carboxamide group ketone primary carboxylic acid amide enolate secondary amine carboxylic acid polyamine organobromide organohalogen carbonyl group amine organonitrogen compound logP 4.21 ALOGPS logS -5.6 ALOGPS Water Solubility 1.04e-03 g/l ALOGPS logP 4.31 ChemAxon IUPAC Name (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide ChemAxon Traditional IUPAC Name (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide ChemAxon Molecular Weight 440.129 ChemAxon Monoisotopic Weight 437.95785306 ChemAxon SMILES [H][C@@](NC1=CC(C)=CC=C1C(C)=O)(C(N)=O)C1=C(Br)C=CC=C1Br ChemAxon Molecular Formula C17H16Br2N2O2 ChemAxon InChI InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1 ChemAxon InChIKey InChIKey=FELUFXCUIYHAPB-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 72.19 ChemAxon Refractivity 99.21 ChemAxon Polarizability 37 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 12.16 ChemAxon pKa (strongest basic) -0.67 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 446106 PubChem Substance 99443798 ChemSpider 393550 PDB AAA BE0002050 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.11 163290.0 HIV-1 GenBank Gene Database M15654 GenBank Protein Database 326388 UniProtKB P03366 UniProt Accession POL_HV1B1 CA Capsid protein p24 EC 2.7.7.49 EC 2.7.7.7 EC 3.1.26.4 EC 3.4.23.16 IN] Integrase MA NC Nucleocapsid protein p7 p15 p51 RT p6-pol p6* p66 RT PR Pr160Gag-Pol[Contains: Matrix protein p17 Protease Retropepsin Reverse transcriptase/ribonuclease H Spacer peptide p2 TF Transframe peptide >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNTATIMMQRGNFRNQRKMVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGR DNNSPSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPG RWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVF AIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLD EDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIY QYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTV QPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAEL ELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAH TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPP LVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQA IYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKG IGGNEQVDKLVSAGIRKILFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCD KCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFL LKLAGRWPVKTIHTDNGSNFTSATVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKI IGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQ NFRVYYRDSRNPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCV ASRQDED >1539 bp ATGGGTGCGAGAGCGTCAGTATTAAGCGGGGGAGAATTAGATCGATGGGAAAAAATTCGG TTAAGGCCAGGGGGAAAGAAAAAATATAAATTAAAACATATAGTATGGGCAAGCAGGGAG CTAGAACGATTCGCAGTTAATCCTGGCCTGTTAGAAACATCAGAAGGCTGTAGACAAATA CTGGGACAGCTACAACCATCCCTTCAGACAGGATCAGAAGAACTTAGATCATTATATAAT ACAGTAGCAACCCTCTATTGTGTGCATCAAAGGATAGAGATAAAAGACACCAAGGAAGCT TTAGACAAGATAGAGGAAGAGCAAAACAAAAGTAAGAAAAAAGCACAGCAAGCAGCAGCT GACACAGGACACAGCAGTCAGGTCAGCCAAAATTACCCTATAGTGCAGAACATCCAGGGG CAAATGGTACATCAGGCCATATCACCTAGAACTTTAAATGCATGGGTAAAAGTAGTAGAA GAGAAGGCTTTCAGCCCAGAAGTAATACCCATGTTTTCAGCATTATCAGAAGGAGCCACC CCACAAGATTTAAACACCATGCTAAACACAGTGGGGGGACATCAAGCAGCCATGCAAATG TTAAAAGAGACCATCAATGAGGAAGCTGCAGAATGGGATAGAGTACATCCAGTGCATGCA GGGCCTATTGCACCAGGCCAGATGAGAGAACCAAGGGGAAGTGACATAGCAGGAACTACT AGTACCCTTCAGGAACAAATAGGATGGATGACAAATAATCCACCTATCCCAGTAGGAGAA ATTTATAAAAGATGGATAATCCTGGGATTAAATAAAATAGTAAGAATGTATAGCCCTACC AGCATTCTGGACATAAGACAAGGACCAAAAGAACCTTTTAGAGACTATGTAGACCGGTTC TATAAAACTCTAAGAGCCGAGCAAGCTTCACAGGAGGTAAAAAATTGGATGACAGAAACC TTGTTGGTCCAAAATGCGAACCCAGATTGTAAGACTATTTTAAAAGCATTGGGACCAGCG GCTACACTAGAAGAAATGATGACAGCATGTCAGGGAGTAGGAGGACCCGGCCATAAGGCA AGAGTTTTGGCTGAAGCAATGAGCCAAGTAACAAATACAGCTACCATAATGATGCAGAGA GGCAATTTTAGGAACCAAAGAAAGATGGTTAAGTGTTTCAATTGTGGCAAAGAAGGGCAC ACAGCCAGAAATTGCAGGGCCCCTAGGAAAAAGGGCTGTTGGAAATGTGGAAAGGAAGGA CACCAAATGAAAGATTGTACTGAGAGACAGGCTAATTTTTTAGGGAAGATCTGGCCTTCC TACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAGACCAGAGCCAACAGCCCCACCATTT CTTCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTCTGGGGTAGAG ACAACAACTCCCCCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCC CTCAGATCACTCTTTGGCAACGACCCCTCGTCACAATAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication BE0003804 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Involved in aspartic-type endopeptidase activity Integrase catalyzes viral DNA integration into the host chromosome, by performing a series of DNA cutting and joining reactions. This enzyme activity takes place after virion entry into a cell and reverse transcription of the RNA genome in dsDNA. The first step in the integration process is 3' processing. This step requires a complex comprising the viral genome, matrix protein, Vpr and integrase. This complex is called the pre- integration complex (PIC). The integrase protein removes 2 nucleotides from each 3' end of the viral DNA, leaving recessed CA OH's at the 3' ends. In the second step, the PIC enters cell nucleus. This process is mediated through integrase and Vpr proteins, and allow the virus to infect a non dividing cell. This ability to enter the nucleus is specific of lentiviruses, other retroviruses cannot and rely on cell division to access cell chromosomes. In the third step, termed strand transfer, the integrase protein joins the previously processed 3' ends to the 5' ends of strands of target cellular DNA at the site of integration. The 5'-ends are produced by integrase-catalyzed staggered cuts, 5 bp apart. A Y-shaped, gapped, recombination intermediate results, with the 5'-ends of the viral DNA strands and the 3' ends of target DNA strands remaining unjoined, flanking a gap of 5 bp. The last step is viral DNA integration into host chromosome. This involves host DNA repair synthesis in which the 5 bp gaps between the unjoined strands are filled in and then ligated. Since this process occurs at both cuts flanking the HIV genome, a 5 bp duplication of host DNA is produced at the ends of HIV-1 integration. Alternatively, Integrase may catalyze the excision of viral DNA just after strand transfer, this is termed disintegration (By similarity) gag-pol Integrase:Virion (Potential). Host nucleus (Potential). Host cytoplasm (Potential) None 9.02 163278.4 HIV-1 GeneCards gag-pol GenBank Gene Database K02013 GenBank Protein Database 326420 UniProtKB P03367 UniProt Accession POL_HV1BR CA Capsid protein p24 IN Integrase MA Matrix protein p17 NC Nucleocapsid protein p7 p15 p51 RT p6-pol p6* p66 RT PR Pr160Gag-Pol Protease Retropepsin Reverse transcriptase/ribonuclease H Spacer peptide p2 TF Transframe peptide >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNSATIMMQRGNFRNQRKIVKCFNCGKEGHIARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGR DNNSLSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPG RWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVF AIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLD EDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIY QYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTV QPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAEL ELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARTRGAH TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPP LVKLWYQLEKEPIVGAETFYVDGAASRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQA IHLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKG IGGNEQVDKLVSAGIRKVLFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCD KCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFL LKLAGRWPVKTIHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKI IGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQ NFRVYYRDSRDPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCV ASRQDED >1539 bp CGGAGGCTAGAAGGAGAGAGATGGGTGCGAGAGCGTCAGTATTAAGCGGGGGAGAATTAG ATCGATGGGAAAAAATTCGGTTAAGGCCAGGGGGAAAGAAAAAATATAAATTAAAACATA TAGTATGGGCAAGCAGGGAGCTAGAACGATTCGCAGTTAATCCTGGCCTGTTAGAAACAT CAGAAGGCTGTAGACAAATACTGGGACAGCTACAACCATCCCTTCAGACAGGATCAGAAG AACTTAGATCATTATATAATACAGTAGCAACCCTCTATTGTGTGCATCAAAGGATAGAGA TAAAAGACACCAAGGAAGCTTTAGACAAGATAGAGGAAGAGCAAAACAAAAGTAAGAAAA AAGCACAGCAAGCAGCAGCTGACACAGGACACAGCAGCCAGGTCAGCCAAAATTACCCTA TAGTGCAGAACATCCAGGGGCAAATGGTACATCAGGCCATATCACCTAGAACTTTAAATG CATGGGTAAAAGTAGTAGAAGAGAAGGCTTTCAGCCCAGAAGTGATACCCATGTTTTCAG CATTATCAGAAGGAGCCACCCCACAAGATTTAAACACCATGCTAAACACAGTGGGGGGAC ATCAAGCAGCCATGCAAATGTTAAAAGAGACCATCAATGAGGAAGCTGCAGAATGGGATA GAGTGCATCCAGTGCATGCAGGGCCTATTGCACCAGGCCAGATGAGAGAACCAAGGGGAA GTGACATAGCAGGAACTACTAGTACCCTTCAGGAACAAATAGGATGGATGACAAATAATC CACCTATCCCAGTAGGAGAAATTTATAAAAGATGGATAATCCTGGGATTAAATAAAATAG TAAGAATGTATAGCCCTACCAGCATTCTGGACATAAGACAAGGACCAAAAGAACCCTTTA GAGACTATGTAGACCGGTTCTATAAAACTCTAAGAGCCGAGCAAGCTTCACAGGAGGTAA AAAATTGGATGACAGAAACCTTGTTGGTCCAAAATGCGAACCCAGATTGTAAGACTATTT TAAAAGCATTGGGACCAGCAGCTACACTAGAAGAAATGATGACAGCATGTCAGGGAGTGG GAGGACCCGGCCATAAGGCAAGAGTTTTGGCTGAAGCAATGAGCCAAGTAACAAATTCAG CTACCATAATGATGCAAAGAGGCAATTTTAGGAACCAAAGAAAGATTGTTAAGTGTTTCA ATTGTGGCAAAGAAGGGCACATAGCCAGAAATTGCAGGGCCCCTAGGAAAAAGGGCTGTT GGAAATGTGGAAAGGAAGGACACCAAATGAAAGATTGTACTGAGAGACAGGCTAATTTTT TAGGGAAGATCTGGCCTTCCTACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAGACCAG AGCCAACAGCCCCACCATTTCTTCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGA GCTTCAGGTCTGGGGTAGAGACAACAACTCCCTCTCAGAAGCAGGAGCCGATAGACAAGG AACTGTATCCTTTAACTTCCCTCAGATCACTCTTTGGCA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function endoribonuclease activity, producing 5'-phosphomonoesters function catalytic activity function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function integrase activity function hydrolase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding process DNA replication process metabolism process DNA metabolism process RNA-dependent DNA replication process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "
drug:(2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE	" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Benzoyl Derivatives 2,5-disubstituted Oxazoles Bromobenzenes Primary Aromatic Amines Aryl Bromides Ketones Polyamines Enolates Organobromides benzoyl 2,5-disubstituted 1,3-oxazole bromobenzene primary aromatic amine aryl halide aryl bromide azole oxazole ketone enolate polyamine carbonyl group organohalogen primary amine organobromide organonitrogen compound amine logP 2.05 ALOGPS logS -3 ALOGPS Water Solubility 3.03e-01 g/l ALOGPS logP 1.92 ChemAxon IUPAC Name 5-[(3-bromophenyl)carbonyl]-1,3-oxazol-2-amine ChemAxon Traditional IUPAC Name 5-[(3-bromophenyl)carbonyl]-1,3-oxazol-2-amine ChemAxon Molecular Weight 267.079 ChemAxon Monoisotopic Weight 265.969090125 ChemAxon SMILES NC1=NC=C(O1)C(=O)C1=CC(Br)=CC=C1 ChemAxon Molecular Formula C10H7BrN2O2 ChemAxon InChI InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13) ChemAxon InChIKey InChIKey=YDCMMVTWXORJGO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 69.12 ChemAxon Refractivity 59.02 ChemAxon Polarizability 22.1 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.58 ChemAxon pKa (strongest basic) 1.32 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25271554 PubChem Substance 99444785 PDB OA1 BE0004154 Biotin carboxylase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Biotin carboxylase Lipid transport and metabolism This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the carboxyl group to form malonyl-CoA accC None 7.12 49320.3 Escherichia coli (strain K12) GeneCards accC GenBank Gene Database M79446 GenBank Protein Database 145896 UniProtKB P24182 UniProt Accession ACCC_ECOLI ACC Acetyl-CoA carboxylase subunit A >Biotin carboxylase MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSY LNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAI AAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQ SISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVV EEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVT EMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAP GGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDL QIRIMNDENFQHGGTNIHYLEKKLGLQEK >1350 bp ATGCTGGATAAAATTGTTATTGCCAACCGCGGCGAGATTGCATTGCGTATTCTTCGTGCC TGTAAAGAACTGGGCATCAAGACTGTCGCTGTGCACTCCAGCGCGGATCGCGATCTAAAA CACGTATTACTGGCAGATGAAACGGTCTGTATTGGCCCTGCTCCGTCAGTAAAAAGTTAT CTGAACATCCCGGCAATCATCAGCGCCGCTGAAATCACCGGCGCAGTAGCAATCCATCCG GGTTACGGCTTCCTCTCCGAGAACGCCAACTTTGCCGAGCAGGTTGAACGCTCCGGCTTT ATCTTCATTGGCCCGAAAGCAGAAACCATTCGCCTGATGGGCGACAAAGTATCCGCAATC GCGGCGATGAAAAAAGCGGGCGTCCCTTGCGTACCGGGTTCTGACGGCCCGCTGGGCGAC GATATGGATAAAAACCGTGCCATTGCTAAACGCATTGGTTATCCGGTGATTATCAAAGCC TCCGGCGGCGGCGGCGGTCGCGGTATGCGCGTAGTGCGCGGCGACGCTGAACTGGCACAA TCCATCTCCATGACCCGTGCGGAAGCGAAAGCTGCTTTCAGCAACGATATGGTTTACATG GAGAAATACCTGGAAAATCCTCGCCACGTCGAGATTCAGGTACTGGCTGACGGTCAGGGC AACGCTATCTATCTGGCGGAACGTGACTGCTCCATGCAACGCCGCCACCAGAAAGTGGTC GAAGAAGCGCCAGCACCGGGCATTACCCCGGAACTGCGTCGCTACATCGGCGAACGTTGC GCTAAAGCGTGTGTTGATATCGGCTATCGCGGTGCAGGTACTTTCGAGTTCCTGTTCGAA AACGGCGAGTTCTATTTCATCGAAATGAACACCCGTATTCAGGTAGAACACCCGGTTACA GAAATGATCACCGGCGTTGACCTGATCAAAGAACAGATGCGTATCGCTGCCGGTCAACCG CTGTCGATCAAGCAAGAAGAAGTTCACGTTCGCGGCCATGCGGTGGAATGTCGTATCAAC GCCGAAGATCCGAACACCTTCCTGCCAAGTCCGGGCAAAATCACCCGTTTCCACGCACCT GGCGGTTTTGGCGTACGTTGGGAGTCTCATATCTACGCGGGCTACACCGTACCGCCGTAC TATGACTCAATGATCGGTAAGCTGATTTGCTACGGTGAAAACCGTGACGTGGCGATTGCC CGCATGAAGAATGCGCTGCAGGAGCTGATCATCGACGGTATCAAAACCAACGTTGATCTG CAGATCCGCATCATGAATGACGAGAACTTCCAGCATGGTGGCACTAACATCCACTATCTG GAGAAAAAACTCGGTCTTCAGGAAAAATAA PF02785 Biotin_carb_C PF00289 CPSase_L_chain PF02786 CPSase_L_D2 function ATP binding function ligase activity function biotin binding function binding function catalytic activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function vitamin binding process physiological process process metabolism "
drug:(2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE	" experimental This compound belongs to the linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Linear Diarylheptanoids Organic Compounds Phenylpropanoids and Polyketides Diarylheptanoids Linear Diarylheptanoids Chalcones and Dihydrochalcones Acetophenones Benzoyl Derivatives Ketones Enolates Polyamines Monoalkylamines chalcone or dihydrochalcone acetophenone benzoyl benzene ketone enolate polyamine amine primary aliphatic amine carbonyl group primary amine organonitrogen compound logP 3.56 ALOGPS logS -5 ALOGPS Water Solubility 3.23e-03 g/l ALOGPS logP 3.88 ChemAxon IUPAC Name (1R,2R,3S,4S)-2-benzoyl-3-phenylbicyclo[2.2.1]heptan-2-amine ChemAxon Traditional IUPAC Name (1R,2R,3S,4S)-2-benzoyl-3-phenylbicyclo[2.2.1]heptan-2-amine ChemAxon Molecular Weight 291.3868 ChemAxon Monoisotopic Weight 291.162314299 ChemAxon SMILES [H][C@]12CC[C@]([H])(C1)[C@](N)(C(=O)C1=CC=CC=C1)[C@]2([H])C1=CC=CC=C1 ChemAxon Molecular Formula C20H21NO ChemAxon InChI InChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1 ChemAxon InChIKey InChIKey=XJQDTOANLAPEIM-JRBPQWBISA-N ChemAxon Polar Surface Area (PSA) 43.09 ChemAxon Refractivity 88.06 ChemAxon Polarizability 32.19 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 7.94 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 446476 PubChem Substance 99444354 ChemSpider 393817 PDB HBC BE0002815 Ig gamma-1 chain C region Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ig gamma-1 chain C region IGHG1 14q32.33 None 8.31 36106.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5525 GenAtlas IGHG1 UniProtKB P01857 UniProt Accession IGHG1_HUMAN >Ig gamma-1 chain C region ASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSS GLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGG PSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYN STYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDE LTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRW QQGNVFSCSVMHEALHNHYTQKSLSLSPGK PF07654 C1-set "
drug:(2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Benzoyl Derivatives Anilines Primary Aromatic Amines Carboxylic Acid Esters Enolates Ethers Polyamines Organobromides Alkyl Bromides Aldehydes benzoyl aniline primary aromatic amine carboxylic acid ester carboxylic acid derivative polyamine enolate ether organohalogen organobromide amine primary amine organonitrogen compound alkyl halide alkyl bromide aldehyde logP 1.82 ALOGPS logS -3.4 ALOGPS Water Solubility 1.19e-01 g/l ALOGPS logP 1.49 ChemAxon IUPAC Name 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate ChemAxon Traditional IUPAC Name 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate ChemAxon Molecular Weight 286.122 ChemAxon Monoisotopic Weight 285.000055902 ChemAxon SMILES NC1=CC(C=O)=C(CC(=O)OCCBr)C=C1 ChemAxon Molecular Formula C11H12BrNO3 ChemAxon InChI InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2 ChemAxon InChIKey InChIKey=SMKXVWWBCFWRMP-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 69.39 ChemAxon Refractivity 65.75 ChemAxon Polarizability 24.82 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 3.14 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 4634717 PubChem Substance 99444426 ChemSpider 3824992 PDB IBR BE0003758 Chymotrypsin-like elastase family member 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Chymotrypsin-like elastase family member 1 Involved in calcium ion binding Acts upon elastin CELA1 12q13 Secreted None 8.38 27798.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:3308 GeneCards CELA1 GenBank Gene Database AF120493 GenBank Protein Database 4731318 UniProtKB Q9UNI1 UniProt Accession CELA1_HUMAN Elastase-1 >Chymotrypsin-like elastase family member 1 MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGGTLIRQNWVMT AAHCVDYQKTFRVVAGDHNLSQNDGTEQYVSVQKIVVHPYWNSDNVAAGYDIALLRLAQS VTLNSYVQLGVLPQEGAILANNSPCYITGWGKTKTNGQLAQTLQQAYLPSVDYAICSSSS YWGSTVKNTMVCAGGDGVRSGCQGDSGGPLHCLVNGKYSVHGVTSFVSSRGCNVSRKPTV FTQVSAYISWINNVIASN >777 bp ATGCTGGTCCTTTATGGACACAGCACCCAGGACCTTCCGGAAACCAATGCCCGCGTAGTC GGAGGGACTGAGGCCGGGAGGAATTCCTGGCCCTCTCAGATTTCCCTCCAGTACCGGTCT GGAGGTTCCCGGTATCACACCTGTGGAGGGACCCTTATCAGACAGAACTGGGTGATGACA GCTGCTCACTGCGTGGATTACCAGAAGACTTTCCGCGTGGTGGCTGGAGACCATAACCTG AGCCAGAATGATGGCACTGAGCAGTACGTGAGTGTGCAGAAGATCGTGGTGCATCCATAC TGGAACAGCGATAACGTGGCTGCCGGCTATGACATCGCCCTGCTGCGCCTGGCCCAGAGC GTTACCCTCAATAGCTATGTCCAGCTGGGTGTTCTGCCCCAGGAGGGAGCCATCCTGGCT AACAACAGTCCCTGCTACATCACAGGCTGGGGCAAGACCAAGACCAATGGGCAGCTGGCC CAGACCCTGCAGCAGGCTTACCTGCCCTCTGTGGACTATGCCATCTGCTCCAGCTCCTCC TACTGGGGCTCCACTGTGAAGAACACCATGGTGTGTGCTGGTGGAGATGGAGTTCGCTCT GGATGCCAGGGTGACTCTGGGGGCCCCCTCCATTGCTTGGTGAATGGCAAGTATTCTCTC CATGGAGTGACCAGCTTTGTGTCCAGCCGGGGCTGTAATGTCTCCAGGAAGCCTACAGTC TTCACCCAGGTCTCTGCTTACATCTCCTGGATAAATAATGTCATCGCCTCCAACTGA PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID	" experimental This compound belongs to the indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Indolyl Carboxylic Acids and Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indolyl Carboxylic Acids and Derivatives Indoles Substituted Pyrroles Benzene and Substituted Derivatives Primary Carboxylic Acid Amides Enolates Carboxylic Acids Polyamines indole benzene substituted pyrrole pyrrole primary carboxylic acid amide carboxamide group carboxylic acid derivative enolate polyamine carboxylic acid amine organonitrogen compound logP 1.77 ALOGPS logS -3.7 ALOGPS Water Solubility 5.02e-02 g/l ALOGPS logP 1.86 ChemAxon IUPAC Name 2-[2-(carbamoylmethyl)-5-propyl-1H-indol-7-yl]acetic acid ChemAxon Traditional IUPAC Name [2-(carbamoylmethyl)-5-propyl-1H-indol-7-yl]acetic acid ChemAxon Molecular Weight 274.315 ChemAxon Monoisotopic Weight 274.131742452 ChemAxon SMILES CCCC1=CC2=C(NC(CC(N)=O)=C2)C(CC(O)=O)=C1 ChemAxon Molecular Formula C15H18N2O3 ChemAxon InChI InChI=1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20) ChemAxon InChIKey InChIKey=OMLOGGCSARAIGZ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 96.18 ChemAxon Refractivity 75.7 ChemAxon Polarizability 29.83 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 4.6 ChemAxon pKa (strongest basic) -3.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447739 PubChem Substance 99444429 ChemSpider 394751 PDB IDA BE0003768 Group IIE secretory phospholipase A2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Group IIE secretory phospholipase A2 Involved in calcium ion binding PA2 catalyzes the calcium-dependent hydrolysis of the 2- acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids PLA2G2E 1p36.13 Secreted None 8.28 15988.5 Human HUGO Gene Nomenclature Committee (HGNC) GNC:13414 GeneCards PLA2G2E GenBank Gene Database AF189279 GenBank Protein Database 7108923 UniProtKB Q9NZK7 UniProt Accession PA2GE_HUMAN GIIE sPLA2 Phosphatidylcholine 2-acylhydrolase GIIE sPLA(2)-IIE >Group IIE secretory phospholipase A2 MKSPHVLVFLCLLVALVTGNLVQFGVMIEKMTGKSALQYNDYGCYCGIGGSHWPVDQTDW CCHAHDCCYGRLEKLGCEPKLEKYLFSVSERGIFCAGRTTCQRLTCECDKRAALCFRRNL GTYNRKYAHYPNKLCTGPTPPC PF00068 Phospholip_A2_1 function calcium ion binding function hydrolase activity, acting on ester bonds function binding function carboxylic ester hydrolase activity function lipase activity function catalytic activity function phospholipase activity function phospholipase A2 activity function hydrolase activity function ion binding function cation binding process lipid metabolism process physiological process process metabolism process lipid catabolism process primary metabolism "
drug:(2-Sulfanyl-3-Phenylpropanoyl)-Phe-Tyr	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues N-acyl-alpha Amino Acids Alpha Amino Acid Amides Phenylpropanoic Acids Amphetamines and Derivatives Phenylpropylamines Phenols and Derivatives Amino Fatty Acids Secondary Carboxylic Acid Amides Enols Enolates Carboxylic Acids Polyamines Alkylthiols n-acyl-alpha-amino acid n-acyl-alpha amino acid or derivative alpha-amino acid amide 3-phenylpropanoic-acid amphetamine or derivative alpha-amino acid or derivative phenylpropylamine phenol derivative benzene carboxamide group secondary carboxylic acid amide polyamine alkylthiol enol enolate carboxylic acid organonitrogen compound amine logP 3.62 ALOGPS logS -5.6 ALOGPS Water Solubility 1.35e-03 g/l ALOGPS logP 4.16 ChemAxon IUPAC Name (2R)-3-(4-hydroxyphenyl)-2-[(2R)-3-phenyl-2-[(2S)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid ChemAxon Traditional IUPAC Name (2R)-3-(4-hydroxyphenyl)-2-[(2R)-3-phenyl-2-[(2S)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid ChemAxon Molecular Weight 492.587 ChemAxon Monoisotopic Weight 492.171892706 ChemAxon SMILES OC(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](S)CC1=CC=CC=C1 ChemAxon Molecular Formula C27H28N2O5S ChemAxon InChI InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24+/m1/s1 ChemAxon InChIKey InChIKey=GIVBBFGMRNXKPE-SMIHKQSGSA-N ChemAxon Polar Surface Area (PSA) 115.73 ChemAxon Refractivity 135.4 ChemAxon Polarizability 50.69 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 3.74 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936840 PubChem Substance 46505869 PDB TI2 BE0001346 Thermolysin Geobacillus stearothermophilus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Thermolysin Amino acid transport and metabolism Extracellular zinc metalloprotease nprS Secreted protein None 6.15 60617.0 Geobacillus stearothermophilus GenBank Gene Database M34237 GenBank Protein Database 143254 UniProtKB P43133 UniProt Accession THER_GEOSE Bacillolysin precursor EC 3.4.24.28 Neutral protease >Bacillolysin precursor MKRKMKMKLVRFGLAAGLAAQVFFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSP EELVYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTAHV KDGTLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEF VVYVNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTS TVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFAS YDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDG DGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPD WEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLIS QGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVAS VKQAFDAVGVK >1656 bp ATGAAAAGGAAAATGAAAATGAAATTAGTACGTTTTGGTCTTGCAGCAGGACTAGCGGCC CAAGTATTTTTTTTACCTTACAATGCGCTGGCTTCAACGGAACACGTTACATGGAACCAA CAATTTCAAACCCCTCAATTCATCTCCGGTGATCTGCTGAAAGTGAATGGCACATCCCCA GAAGAACTCGTCTATCAATATGTTGAAAAAAACGAAAACAAGTTTAAATTTCATGAAAAC GCTAAGGATACTCTACAATTGAAAGAAAAGAAAAATGATAACCTTGGTTTTACGTTTATG CGCTTCCAACAAACGTATAAAGGGATTCCTGTGTTTGGAGCAGTAGTAACTGCGCACGTG AAAGATGGCACGCTGACGGCGCTATCAGGGACACTGATTCCGAATTTGGACACGAAAGGA TCCTTAAAAAGCGGGAAGAAATTGAGTGAGAAACAAGCGCGTGACATTGCTGAAAAAGAT TTAGTGGCAAATGTAACAAAGGAAGTACCGGAATATGAACAGGGAAAAGACACCGAGTTT GTTGTTTATGTCAATGGGGACGAGGCTTCTTTAGCGTACGTTGTCAATTTAAACTTTTTA ACTCCTGAACCAGGAAACTGGCTGTATATCATTGATGCCGTAGACGGAAAAATTTTAAAT AAATTTAACCAACTTGACGCCGCAAAACCAGGTGATGTGAAGTCGATAACAGGAACATCA ACTGTCGGAGTGGGAAGAGGAGTACTTGGTGATCAAAAAAATATTAATACAACCTACTCT ACGTACTACTATTTACAAGATAATACGCGTGGAAATGGGATTTTCACGTATGATGCGAAA TACCGTACGACATTGCCGGGAAGCTTATGGGCAGATGCAGATAACCAATTTTTTGCGAGC TATGATGCTCCAGCGGTTGATGCTCATTATTACGCTGGTGTGACATATGACTACTATAAA AATGTTCATAACCGTCTCAGTTACGACGGAAATAATGCAGCTATTAGATCATCCGTTCAT TATAGCCAAGGCTATAATAACGCATTTTGGAACGGTTCGCAAATGGTGTATGGCGATGGT GATGGTCAAACATTTATTCCACTTTCTGGTGGTATTGATGTGGTCGCACATGAGTTAACG CATGCGGTAACCGATTATACAGCCGGACTCATTTATCAAAACGAATCTGGTGCAATTAAT GAGGCAATATCTGATATTTTTGGAACGTTAGTCGAATTTTACGCTAACAAAAATCCAGAT TGGGAAATTGGAGAGGATGTGTATACACCTGGTATTTCAGGGGATTCGCTCCGTTCGATG TCCGATCCGGCAAAGTATGGTGATCCAGATCACTATTCAAAGCGCTATACAGGCACGCAA GATAATGGCGGGGTTCATATCAATAGCGGAATTATCAACAAAGCCGCTTATTTGATTAGC CAAGGCGGTACGCATTACGGTGTGAGTGTTGTCGGAATCGGACGCGATAAATTGGGGAAA ATTTTCTATCGTGCATTAACGCAATATTTAACACCAACGTCCAACTTTAGCCAACTTCGT GCTGCCGCTGTTCAATCAGCCACTGACTTGTACGGTTCGACAAGCCAGGAAGTCGCTTCT GTGAAGCAGGCCTTTGATGCGGTAGGGGTGAAATAA PF07504 FTP PF03413 PepSY PF01447 Peptidase_M4 PF02868 Peptidase_M4_C component extracellular region function metallopeptidase activity function ion binding function metalloendopeptidase activity function cation binding function transition metal ion binding function zinc ion binding function binding function peptidase activity function catalytic activity function endopeptidase activity function hydrolase activity process macromolecule metabolism process protein metabolism process cellular protein metabolism process physiological process process metabolism process proteolysis "
drug:(2-[2-Ketopropylthio]Ethanesulfonate	" experimental This compound belongs to the sulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R ≠ H). Sulfonic Acids Organic Compounds Organic Acids and Derivatives Sulfonic Acids and Derivatives Sulfonic Acids Organic Sulfites Sulfonyls Ketones Polyamines Thioethers Enolates ketone thioether enolate polyamine carbonyl group logP -1.4 ALOGPS logS -0.92 ALOGPS Water Solubility 2.39e+01 g/l ALOGPS logP -0.52 ChemAxon IUPAC Name 2-[(2-oxopropyl)sulfanyl]ethane-1-sulfonic acid ChemAxon Traditional IUPAC Name 2-oxopropyl-CoM ChemAxon Molecular Weight 198.26 ChemAxon Monoisotopic Weight 198.002050188 ChemAxon SMILES CC(=O)CSCCS(O)(=O)=O ChemAxon Molecular Formula C5H10O4S2 ChemAxon InChI InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9) ChemAxon InChIKey InChIKey=CRNXHFXAXBWIRH-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 71.44 ChemAxon Refractivity 43.56 ChemAxon Polarizability 18.73 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) -1 ChemAxon pKa (strongest basic) -7.5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 443231 PubChem Substance 46505444 PDB KPC BE0001784 2-oxopropyl-CoM reductase, carboxylating Xanthobacter autotrophicus (strain ATCC BAA-1158 / Py2) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 2-oxopropyl-CoM reductase, carboxylating Energy production and conversion Catalyzes the reductive cleavage of the thioether linkage of 2-ketopropyl-coenzyme M, and the subsequent carboxylation of the ketopropyl cleavage product, yielding the products acetoacetate and free coenzyme M xecC None 5.9 57348.0 Xanthobacter autotrophicus (strain ATCC BAA-1158 / Py2) GenBank Gene Database X79863 GenBank Protein Database 929914 UniProtKB Q56839 UniProt Accession XECC_XANP2 2-KPCC Aliphatic epoxide carboxylation component II EC 1.8.1.5 NADPH:2- ketopropyl-CoM carboxylase/oxidoreductase >2-oxopropyl-CoM reductase, carboxylating MKVWNARNDHLTINQWATRIDEILEAPDGGEVIYNVDENDPREYDAIFIGGGAAGRFGSA YLRAMGGRQLIVDRWPFLGGSCPHNACVPHHLFSDCAAELMLARTFSGQYWFPDMTEKVV GIKEVVDLFRAGRNGPHGIMNFQSKEQLNLEYILNCPAKVIDNHTVEAAGKVFKAKNLIL AVGAGPGTLDVPGVNAKGVFDHATLVEELDYEPGSTVVVVGGSKTAVEYGCFFNATGRRT VMLVRTEPLKLIKDNETRAYVLDRMKEQGMEIISGSNVTRIEEDANGRVQAVVAMTPNGE MRIETDFVFLGLGEQPRSAELAKILGLDLGPKGEVLVNEYLQTSVPNVYAVGDLIGGPME MFKARKSGCYAARNVMGEKISYTPKNYPDFLHTHYEVSFLGMGEEEARAAGHEIVTIKMP PDTENGLNVALPASDRTMLYAFGKGTAHMSGFQKIVIDAKTRKVLGAHHVGYGAKDAFQY LNVLIKQGLTVDELGDMDELFLNPTHFIQLSRLRAGSKNLVSL >1572 bp GTGAAAGTCTGGAACGCCCGAAACGACCATCTCACCATCAATCAATGGGCCACGCGGATC GATGAGATCCTCGAGGCGCCCGATGGCGGAGAGGTCATCTACAACGTGGACGAGAACGAT CCACGCGAATACGACGCCATCTTCATCGGCGGCGGCGCCGCCGGGCGCTTCGGCTCGGCC TATCTGCGCGCCATGGGCGGCCGGCAGCTCATCGTCGACCGCTGGCCGTTCCTGGGCGGC TCGTGCCCGCACAATGCGTGCGTGCCGCACCATCTGTTCTCCGACTGCGCGGCCGAGCTG ATGCTCGCGCGCACCTTCTCGGGCCAGTACTGGTTCCCGGACATGACCGAGAAGGTGGTC GGCATCAAGGAGGTGGTCGATCTGTTCCGCGCCGGGCGCAACGGCCCGCACGGCATCATG AACTTCCAGTCCAAGGAACAGCTCAACCTCGAATACATCCTCAACTGCCCGGCCAAGGTG ATCGATAATCACACCGTCGAGGCGGCCGGCAAGGTGTTCAAGGCCAAGAACCTGATCCTC GCGGTGGGCGCGGGGCCGGGCACGCTCGACGTGCCGGGCGTCAACGCCAAGGGCGTCTTC GACCACGCGACGCTGGTGGAGGAGCTCGACTACGAGCCCGGCAGCACCGTGGTCGTGGTG GGCGGCTCGAAGACCGCGGTCGAATATGGCTGCTTCTTCAACGCCACCGGCCGGCGCACC GTGATGCTGGTGCGCACCGAGCCGCTCAAGCTCATCAAGGACAACGAGACCCGCGCCTAC GTGCTCGACCGCATGAAGGAGCAGGGCATGGAGATCATCTCCGGCTCCAACGTCACGCGC ATCGAGGAGGACGCCAACGGCCGCGTTCAGGCGGTGGTGGCCATGACGCCCAACGGCGAG ATGCGCATCGAGACCGACTTCGTCTTCCTCGGCCTCGGCGAGCAGCCCCGCTCGGCGGAG CTGGCGAAGATCCTGGGCCTCGATCTCGGCCCCAAGGGCGAGGTGCTGGTCAACGAATAT CTTCAGACCAGCGTGCCCAACGTCTACGCGGTGGGCGACCTCATCGGCGGGCCCATGGAG ATGTTCAAGGCCCGCAAGTCCGGCTGCTATGCCGCGCGCAACGTCATGGGCGAGAAGATC TCCTACACGCCCAAGAATTATCCCGACTTCCTGCACACCCATTACGAGGTCAGCTTCCTC GGCATGGGCGAGGAGGAAGCCCGCGCGGCGGGGCACGAGATCGTCACCATCAAGATGCCG CCGGACACGGAGAACGGCCTCAACGTGGCGCTGCCGGCCTCCGACCGCACCATGCTCTAC GCCTTCGGCAAGGGCACGGCCCACATGTCGGGCTTCCAGAAGATCGTCATCGACGCCAAG ACCCGCAAGGTGCTCGGCGCCCATCACGTGGGCTATGGCGCGAAGGACGCGTTCCAATAC CTGAACGTGCTCATCAAGCAGGGGCTCACCGTCGACGAACTGGGGGACATGGACGAATTG TTCCTCAATCCGACCCACTTCATCCAGCTCTCGCGCCTGCGCGCGGGCTCGAAGAATCTG GTGAGCCTGTGA PF00070 Pyr_redox PF07992 Pyr_redox_2 PF02852 Pyr_redox_dim component cell component intracellular component cytoplasm function disulfide oxidoreductase activity function catalytic activity function oxidoreductase activity process electron transport process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy "
drug:(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID	" experimental This compound belongs to the phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Phenoxyacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenoxyacetic Acid Derivatives Salicylamides Benzamides Phenol Ethers Benzoyl Derivatives Chlorobenzenes Fluorobenzenes Alkyl Aryl Ethers Bromobenzenes Aryl Chlorides Aryl Bromides Aryl Fluorides Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Enolates Organofluorides Organobromides Organochlorides benzamide benzoyl phenol ether alkyl aryl ether bromobenzene chlorobenzene fluorobenzene aryl chloride aryl bromide aryl halide aryl fluoride carboxamide group secondary carboxylic acid amide ether carboxylic acid polyamine carboxylic acid derivative enolate organofluoride amine organohalogen organobromide organochloride organonitrogen compound logP 3.77 ALOGPS logS -5.1 ALOGPS Water Solubility 3.55e-03 g/l ALOGPS logP 3.61 ChemAxon IUPAC Name 2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5-chlorophenoxy)acetic acid ChemAxon Traditional IUPAC Name 2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5-chlorophenoxyacetic acid ChemAxon Molecular Weight 416.626 ChemAxon Monoisotopic Weight 414.962226436 ChemAxon SMILES OC(=O)COC1=CC(Cl)=CC=C1C(=O)NCC1=C(F)C=C(Br)C=C1 ChemAxon Molecular Formula C16H12BrClFNO4 ChemAxon InChI InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22) ChemAxon InChIKey InChIKey=ZLIGBZRXAQNUFO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 75.63 ChemAxon Refractivity 89.84 ChemAxon Polarizability 35.58 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.97 ChemAxon pKa (strongest basic) -1.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16058629 PubChem Substance 99443499 ChemSpider 17218348 PDB 388 BE0000747 Aldose reductase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aldose reductase Involved in oxidoreductase activity Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies AKR1B1 7q35 Cytoplasm None 6.99 35723.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:381 GenAtlas AKR1B1 GeneCards AKR1B1 GenBank Gene Database J04795 GenBank Protein Database 178487 UniProtKB P15121 UniProt Accession ALDR_HUMAN Aldehyde reductase AR EC 1.1.1.21 >Aldose reductase ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQE KLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKE FFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPA VNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKH NKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAL LSCTSHKDYPFHEEF >951 bp ATGGCAAGCCGTCTCCTGCTCAACAACGGCGCCAAGATGCCCATCCTGGGGTTGGGTACC TGGAAGTCCCCTCCAGGGCAGGTGACTGAGGCCGTGAAGGTGGCCATTGACGTCGGGTAC CGCCACATCGACTGTGCCCATGTGTACCAGAATGAGAATGAGGTGGGGGTGGCCATTCAG GAGAAGCTCAGGGAGCAGGTGGTGAAGCGTGAGGAGCTCTTCATCGTCAGCAAGCTGTGG TGCACGTACCATGAGAAGGGCCTGGTGAAAGGAGCCTGCCAGAAGACACTCAGCGACCTG AAGCTGGACTACCTGGACCTCTACCTTATTCACTGGCCGACTGGCTTTAAGCCTGGGAAG GAATTTTTCCCATTGGATGAGTCGGGCAATGTGGTTCCCAGTGACACCAACATTCTGGAC ACGTGGGCGGCCATGGAAGAGCTGGTGGATGAAGGGCTGGTGAAAGCTATTGGCATCTCC AACTTCAACCATCTCCAGGTGGAGATGATCTTAAACAAACCTGGCTTGAAGTATAAGCCT GCAGTTAACCAGATTGAGTGCCACCCATATCTCACTCAGGAGAAGTTAATCCAGTACTGC CAGTCCAAAGGCATCGTGGTGACCGCCTACAGCCCCCTCGGCTCTCCTGACAGGCCCTGG GCCAAGCCCGAGGACCCTTCTCTCCTGGAGGATCCCAGGATCAAGGCGATCGCAGCCAAG CACAATAAAACTACAGCCCAGGTCCTGATCCGGTTCCCCATGCAGAGGAACTTGGTGGTG ATCCCCAAGTCTGTGACACCAGAACGCATTGCTGAGAACTTTAAGGTCTTTGACTTTGAA CTGAGCAGCCAGGATATGACCACCTTACTCAGCTACAACAGGAACTGGAGGGTCTGTGCC TTGTTGAGCTGTACCTCCCACAAGGATTACCCCTTCCATGAAGAGTTTTGA PF00248 Aldo_ket_red function oxidoreductase activity function catalytic activity "
drug:(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE	" experimental This compound belongs to the diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Diarylethers Organic Compounds Organooxygen Compounds Ethers Diarylethers Naphthalenes Benzonitriles Pyrrolidones N-substituted Imidazoles Tertiary Carboxylic Acid Amides Lactams Tertiary Amines Dialkylamines Polyamines Carboxylic Acids Nitriles benzonitrile pyrrolidone benzene n-substituted imidazole tertiary carboxylic acid amide azole imidazole pyrrolidine carboxamide group lactam tertiary amine polyamine secondary aliphatic amine carbonitrile nitrile carboxylic acid derivative secondary amine carboxylic acid amine organonitrogen compound logP 2.51 ALOGPS logS -3.6 ALOGPS Water Solubility 1.00e-01 g/l ALOGPS logP 2.53 ChemAxon IUPAC Name (5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile ChemAxon Traditional IUPAC Name (5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile ChemAxon Molecular Weight 435.4772 ChemAxon Monoisotopic Weight 435.169524941 ChemAxon SMILES [H][C@@]12CCN(C1=O)C1=C3C=C(OC4=C(C=CC(CN5C=NC=C5CN2)=C4)C#N)C=CC3=CC=C1 ChemAxon Molecular Formula C26H21N5O2 ChemAxon InChI InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1 ChemAxon InChIKey InChIKey=USPFJPDEADLGIG-HSZRJFAPSA-N ChemAxon Polar Surface Area (PSA) 83.18 ChemAxon Refractivity 124.12 ChemAxon Polarizability 44.76 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 17.65 ChemAxon pKa (strongest basic) 6.68 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PDB U49 BE0002373 Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Involved in protein prenyltransferase activity Catalyzes the transfer of a farnesyl or geranyl-geranyl moiety from farnesyl or geranyl-geranyl pyrophosphate to a cysteine at the fourth position from the C-terminus of several proteins having the C-terminal sequence Cys-aliphatic-aliphatic-X. The alpha subunit is thought to participate in a stable complex with the substrate. The beta subunit binds the peptide substrate FNTA 8p11 None 4.72 44409.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3782 GenAtlas FNTA GeneCards FNTA GenBank Gene Database L10413 UniProtKB P49354 UniProt Accession FNTA_HUMAN CAAX farnesyltransferase alpha subunit EC 2.5.1.58 EC 2.5.1.59 FTase-alpha GGTase-I-alpha Ras proteins prenyltransferase alpha Type I protein geranyl-geranyltransferase alpha subunit >Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDS PSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLT RDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLR DPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQR YFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLL DLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIG RSLQSKHSTENDSPTNVQQ >1140 bp ATGGCGGCCACCGAGGGGGTCGGGGAGGCTGCGCAAGGGGGCGAGCCCGGGCAGCCGGCG CAACCCCCGCCCCAGCCGCACCCACCGCCGCCCCAGCAGCAGCACAAGGAAGAGATGGCG GCCGAGGCTGGGGAAGCCGTGGCGTCCCCCATGGACGACGGGTTTGTGAGCCTGGACTCG CCCTCCTATGTCCTGTACAGGGACAGAGCAGAATGGGCTGATATAGATCCGGTGCCGCAG AATGATGGCCCCAATCCCGTGGTCCAGATCATTTATAGTGACAAATTTAGAGATGTTTAT GATTACTTCCGAGCTGTCCTGCAGCGTGATGAAAGAAGTGAACGAGCTTTTAAGCTAACC CGGGATGCTATTGAGTTAAATGCAGCCAATTATACAGTGTGGCATTTCCGGAGAGTTCTT TTGAAGTCACTTCAGAAGGATCTACATGAGGAAATGAACTACATCACTGCAATAATTGAG GAGCAGCCCAAAAACTATCAAGTTTGGCATCATAGGCGAGTATTAGTGGAATGGCTAAGA GATCCATCTCAGGAGCTTGAATTTATTGCTGATATTCTTAATCAGGATGCAAAGAATTAT CATGCCTGGCAGCATCGACAATGGGTTATTCAGGAATTTAAACTTTGGGATAATGAGCTG CAGTATGTGGACCAACTTCTGAAAGAGGATGTGAGAAATAACTCTGTCTGGAACCAAAGA TACTTCGTTATTTCTAACACCACTGGCTACAATGATCGTGCTGTATTGGAGAGAGAAGTC CAATACACTCTGGAAATGATTAAACTAGTACCACATAATGAAAGTGCATGGAACTATTTG AAAGGGATTTTGCAGGATCGTGGTCTTTCCAAATATCCTAATCTGTTAAATCAATTACTT GATTTACAACCAAGTCATAGTTCCCCCTACCTAATTGCCTTTCTTGTGGATATCTATGAA GACATGCTAGAAAATCAGTGTGACAATAAGGAAGACATTCTTAATAAAGCATTAGAGTTA TGTGAAATCCTAGCTAAAGAAAAGGACACTATAAGAAAGGAATATTGGAGATACATTGGA AGATCCCTTCAAAGCAAACACAGCACAGAAAATGACTCACCAACAAATGTACAGCAATAA PF01239 PPTA function protein prenyltransferase activity function catalytic activity function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function prenyltransferase activity process physiological process process protein prenylation process metabolism process protein amino acid prenylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification process protein amino acid lipidation BE0002372 Protein farnesyltransferase subunit beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Protein farnesyltransferase subunit beta Involved in catalytic activity Catalyzes the transfer of a farnesyl moiety from farnesyl pyrophosphate to a cysteine at the fourth position from the C-terminus of several proteins. The beta subunit is responsible for peptide-binding FNTB 14q23-q24 None 5.67 48774.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3785 GenAtlas FNTB GeneCards FNTB GenBank Gene Database L00635 UniProtKB P49356 UniProt Accession FNTB_HUMAN CAAX farnesyltransferase subunit beta EC 2.5.1.58 FTase-beta RAS proteins prenyltransferase beta >Protein farnesyltransferase subunit beta MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFS SYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQ IVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQY LYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIG GVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCY SFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDF YHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPV PGFEELKDETSAEPATD >1314 bp ATGGCTTCTCCGAGTTCTTTCACCTACTATTGCCCTCCATCTTCCTCCCCCGTCTGGTCA GAGCCGCTGTACAGTCTGAGGCCCGAGCACGCGCGAGAGCGGTTGCAGGACGACTCGGTG GAAACAGTCACGTCCATAGAACAGGCAAAAGTAGAAGAAAAGATCCAAGAGGTCTTCAGT TCTTACAAGTTCAACCACCTTGTACCAAGGCTTGTTTTGCAGAGGGAGAAGCACTTCCAT TATCTGAAAAGAGGCCTTCGACAACTGACAGATGCCTATGAGTGTCTGGATGCCAGCCGC CCATGGCTCTGCTATTGGATCCTGCACAGCTTGGAACTGCTAGATGAACCCATCCCCCAG ATAGTGGCTACAGATGTGTGTCAGTTCCTGGAGCTGTGTCAGAGCCCAGAAGGTGGCTTT GGAGGAGGACCCGGTCAGTATCCACACCTTGCACCCACATATGCAGCAGTCAATGCATTG TGCATCATTGGCACCGAGGAGGCCTATGACATCATTAACAGAGAGAAGCTTCTTCAGTAT TTGTACTCCCTGAAGCAACCTGACGGCTCCTTTCTCATGCATGTCGGAGGTGAGGTGGAT GTGAGAAGCGCATACTGTGCTGCCTCCGTAGCCTCGCTGACCAACATCATCACTCCAGAC CTCTTTGAGGGCACTGCTGAATGGATAGCAAGGTGTCAGAACTGGGAAGGTGGCATTGGC GGGGTACCAGGGATGGAAGCCCATGGTGGCTATACCTTCTGTGGCCTGGCCGCGCTGGTA ATCCTCAAGAGGGAACGTTCCTTGAACTTGAAGAGCTTATTACAATGGGTGACAAGCCGG CAGATGCGATTTGAAGGAGGATTTCAGGGCCGCTGCAACAAGCTGGTGGATGGCTGCTAC TCCTTCTGGCAGGCGGGGCTCCTGCCCCTGCTCCACCGCGCACTGCACGCCCAAGGTGAC CCTGCCCTTAGCATGAGCCACTGGATGTTCCATCAGCAGGCCCTGCAGGAGTACATCCTG ATGTGCTGCCAGTGCCCTGCGGGGGGGCTTCTGGATAAACCTGGCAAGTCGCGTGATTTC TACCACACCTGCTACTGCCTGAGCGGCCTGTCCATAGCCCAGCACTTCGGCAGCGGAGCC ATGTTGCATGATGTGGTCCTGGGTGTGCCCGAAAACGCTCTGCAGCCCACTCACCCAGTG TACAACATTGGACCAGACAAGGTGATCCAGGCCACTACATACTTTCTACAGAAGCCAGTC CCAGGTTTTGAGGAGCTTAAGGATGAGACATCGGCAGAGCCTGCAACCGACTAG PF00432 Prenyltrans function catalytic activity "
drug:(20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE	" experimental This compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Naphthalenes Organic Compounds Benzenoids Acenes and Derivatives Naphthalenes Alkyl Aryl Ethers N-substituted Imidazoles Pyrrolidones Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Tertiary Amines Lactams Nitriles Carboxylic Acids Polyamines Dialkylamines alkyl aryl ether pyrrolidone benzene n-substituted imidazole tertiary carboxylic acid amide azole imidazole pyrrolidine tertiary amine lactam carboxamide group carbonitrile polyamine secondary aliphatic amine carboxylic acid derivative nitrile secondary amine ether carboxylic acid amine organonitrogen compound logP 2.43 ALOGPS logS -3.6 ALOGPS Water Solubility 1.16e-01 g/l ALOGPS logP 1.68 ChemAxon IUPAC Name (5S,18R,19S)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1^{2,5}.1^{15,19}.0^{9,13}.0^{24,28}]hentriaconta-1(28),9,11,15,21(29),22,24,26-octaene-18-carbonitrile ChemAxon Traditional IUPAC Name (5S,18R,19S)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1^{2,5}.1^{15,19}.0^{9,13}.0^{24,28}]hentriaconta-1(28),9,11,15,21(29),22,24,26-octaene-18-carbonitrile ChemAxon Molecular Weight 453.5356 ChemAxon Monoisotopic Weight 453.216475133 ChemAxon SMILES [H][C@]12CCN(C1=O)C1=CC=CC3=CC=C(O[C@@]4([H])CC(CN5C=NC=C5CCN2)=CC[C@]4([H])C#N)C=C13 ChemAxon Molecular Formula C27H27N5O2 ChemAxon InChI InChI=1S/C27H27N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-4,6-7,13,15,17,20,24,26,30H,5,8-12,16H2/t20-,24+,26+/m1/s1 ChemAxon InChIKey InChIKey=GBEQWWUQNVMGMR-PSUQPPDWSA-N ChemAxon Polar Surface Area (PSA) 83.18 ChemAxon Refractivity 129.92 ChemAxon Polarizability 49.25 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 17.66 ChemAxon pKa (strongest basic) 7.61 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PDB U66 BE0002373 Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Involved in protein prenyltransferase activity Catalyzes the transfer of a farnesyl or geranyl-geranyl moiety from farnesyl or geranyl-geranyl pyrophosphate to a cysteine at the fourth position from the C-terminus of several proteins having the C-terminal sequence Cys-aliphatic-aliphatic-X. The alpha subunit is thought to participate in a stable complex with the substrate. The beta subunit binds the peptide substrate FNTA 8p11 None 4.72 44409.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3782 GenAtlas FNTA GeneCards FNTA GenBank Gene Database L10413 UniProtKB P49354 UniProt Accession FNTA_HUMAN CAAX farnesyltransferase alpha subunit EC 2.5.1.58 EC 2.5.1.59 FTase-alpha GGTase-I-alpha Ras proteins prenyltransferase alpha Type I protein geranyl-geranyltransferase alpha subunit >Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDS PSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLT RDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLR DPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQR YFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLL DLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIG RSLQSKHSTENDSPTNVQQ >1140 bp ATGGCGGCCACCGAGGGGGTCGGGGAGGCTGCGCAAGGGGGCGAGCCCGGGCAGCCGGCG CAACCCCCGCCCCAGCCGCACCCACCGCCGCCCCAGCAGCAGCACAAGGAAGAGATGGCG GCCGAGGCTGGGGAAGCCGTGGCGTCCCCCATGGACGACGGGTTTGTGAGCCTGGACTCG CCCTCCTATGTCCTGTACAGGGACAGAGCAGAATGGGCTGATATAGATCCGGTGCCGCAG AATGATGGCCCCAATCCCGTGGTCCAGATCATTTATAGTGACAAATTTAGAGATGTTTAT GATTACTTCCGAGCTGTCCTGCAGCGTGATGAAAGAAGTGAACGAGCTTTTAAGCTAACC CGGGATGCTATTGAGTTAAATGCAGCCAATTATACAGTGTGGCATTTCCGGAGAGTTCTT TTGAAGTCACTTCAGAAGGATCTACATGAGGAAATGAACTACATCACTGCAATAATTGAG GAGCAGCCCAAAAACTATCAAGTTTGGCATCATAGGCGAGTATTAGTGGAATGGCTAAGA GATCCATCTCAGGAGCTTGAATTTATTGCTGATATTCTTAATCAGGATGCAAAGAATTAT CATGCCTGGCAGCATCGACAATGGGTTATTCAGGAATTTAAACTTTGGGATAATGAGCTG CAGTATGTGGACCAACTTCTGAAAGAGGATGTGAGAAATAACTCTGTCTGGAACCAAAGA TACTTCGTTATTTCTAACACCACTGGCTACAATGATCGTGCTGTATTGGAGAGAGAAGTC CAATACACTCTGGAAATGATTAAACTAGTACCACATAATGAAAGTGCATGGAACTATTTG AAAGGGATTTTGCAGGATCGTGGTCTTTCCAAATATCCTAATCTGTTAAATCAATTACTT GATTTACAACCAAGTCATAGTTCCCCCTACCTAATTGCCTTTCTTGTGGATATCTATGAA GACATGCTAGAAAATCAGTGTGACAATAAGGAAGACATTCTTAATAAAGCATTAGAGTTA TGTGAAATCCTAGCTAAAGAAAAGGACACTATAAGAAAGGAATATTGGAGATACATTGGA AGATCCCTTCAAAGCAAACACAGCACAGAAAATGACTCACCAACAAATGTACAGCAATAA PF01239 PPTA function protein prenyltransferase activity function catalytic activity function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function prenyltransferase activity process physiological process process protein prenylation process metabolism process protein amino acid prenylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification process protein amino acid lipidation BE0002372 Protein farnesyltransferase subunit beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Protein farnesyltransferase subunit beta Involved in catalytic activity Catalyzes the transfer of a farnesyl moiety from farnesyl pyrophosphate to a cysteine at the fourth position from the C-terminus of several proteins. The beta subunit is responsible for peptide-binding FNTB 14q23-q24 None 5.67 48774.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3785 GenAtlas FNTB GeneCards FNTB GenBank Gene Database L00635 UniProtKB P49356 UniProt Accession FNTB_HUMAN CAAX farnesyltransferase subunit beta EC 2.5.1.58 FTase-beta RAS proteins prenyltransferase beta >Protein farnesyltransferase subunit beta MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFS SYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQ IVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQY LYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIG GVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCY SFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDF YHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPV PGFEELKDETSAEPATD >1314 bp ATGGCTTCTCCGAGTTCTTTCACCTACTATTGCCCTCCATCTTCCTCCCCCGTCTGGTCA GAGCCGCTGTACAGTCTGAGGCCCGAGCACGCGCGAGAGCGGTTGCAGGACGACTCGGTG GAAACAGTCACGTCCATAGAACAGGCAAAAGTAGAAGAAAAGATCCAAGAGGTCTTCAGT TCTTACAAGTTCAACCACCTTGTACCAAGGCTTGTTTTGCAGAGGGAGAAGCACTTCCAT TATCTGAAAAGAGGCCTTCGACAACTGACAGATGCCTATGAGTGTCTGGATGCCAGCCGC CCATGGCTCTGCTATTGGATCCTGCACAGCTTGGAACTGCTAGATGAACCCATCCCCCAG ATAGTGGCTACAGATGTGTGTCAGTTCCTGGAGCTGTGTCAGAGCCCAGAAGGTGGCTTT GGAGGAGGACCCGGTCAGTATCCACACCTTGCACCCACATATGCAGCAGTCAATGCATTG TGCATCATTGGCACCGAGGAGGCCTATGACATCATTAACAGAGAGAAGCTTCTTCAGTAT TTGTACTCCCTGAAGCAACCTGACGGCTCCTTTCTCATGCATGTCGGAGGTGAGGTGGAT GTGAGAAGCGCATACTGTGCTGCCTCCGTAGCCTCGCTGACCAACATCATCACTCCAGAC CTCTTTGAGGGCACTGCTGAATGGATAGCAAGGTGTCAGAACTGGGAAGGTGGCATTGGC GGGGTACCAGGGATGGAAGCCCATGGTGGCTATACCTTCTGTGGCCTGGCCGCGCTGGTA ATCCTCAAGAGGGAACGTTCCTTGAACTTGAAGAGCTTATTACAATGGGTGACAAGCCGG CAGATGCGATTTGAAGGAGGATTTCAGGGCCGCTGCAACAAGCTGGTGGATGGCTGCTAC TCCTTCTGGCAGGCGGGGCTCCTGCCCCTGCTCCACCGCGCACTGCACGCCCAAGGTGAC CCTGCCCTTAGCATGAGCCACTGGATGTTCCATCAGCAGGCCCTGCAGGAGTACATCCTG ATGTGCTGCCAGTGCCCTGCGGGGGGGCTTCTGGATAAACCTGGCAAGTCGCGTGATTTC TACCACACCTGCTACTGCCTGAGCGGCCTGTCCATAGCCCAGCACTTCGGCAGCGGAGCC ATGTTGCATGATGTGGTCCTGGGTGTGCCCGAAAACGCTCTGCAGCCCACTCACCCAGTG TACAACATTGGACCAGACAAGGTGATCCAGGCCACTACATACTTTCTACAGAAGCCAGTC CCAGGTTTTGAGGAGCTTAAGGATGAGACATCGGCAGAGCCTGCAACCGACTAG PF00432 Prenyltrans function catalytic activity "
drug:(21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE	" experimental This compound belongs to the macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Macrolide Lactams Organic Compounds Phenylpropanoids and Polyketides Macrolide Lactams Alpha Amino Acid Esters Macrolides and Analogues Macrolactams Piperidines Hydropyridines Tertiary Carboxylic Acid Amides Tertiary Amines Carboxylic Acid Esters Ketones Polyamines Carboxylic Acids hydropyridine piperidine tertiary carboxylic acid amide carboxamide group ketone tertiary amine carboxylic acid ester polyamine carboxylic acid derivative carboxylic acid organonitrogen compound amine carbonyl group logP 3.86 ALOGPS logS -5.4 ALOGPS Water Solubility 1.57e-03 g/l ALOGPS logP 5.14 ChemAxon IUPAC Name (24aS)-17,17-dimethyl-docosahydropyrido[2,1-c]1,9-dioxa-4-azacyclohenicosane-1,14,18,19-tetrone ChemAxon Traditional IUPAC Name (24aS)-17,17-dimethyl-hexadecahydro-3H-pyrido[2,1-c]1,9-dioxa-4-azacyclohenicosane-1,14,18,19-tetrone ChemAxon Molecular Weight 437.5696 ChemAxon Monoisotopic Weight 437.277737985 ChemAxon SMILES [H][C@@]12CCCCN1C(=O)C(=O)C(C)(C)COC(=O)CCCCCCCCCCCOC2=O ChemAxon Molecular Formula C24H39NO6 ChemAxon InChI InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1 ChemAxon InChIKey InChIKey=VUCSBBBCFXBFFY-IBGZPJMESA-N ChemAxon Polar Surface Area (PSA) 89.98 ChemAxon Refractivity 116.68 ChemAxon Polarizability 48.74 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -2.6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 445646 PubChem Substance 99444991 PDB SB1 BE0000695 Peptidyl-prolyl cis-trans isomerase FKBP1A Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peptidyl-prolyl cis-trans isomerase FKBP1A Posttranslational modification, protein turnover, chaperones May play a role in modulation of ryanodine receptor isoform-1 (RYR-1), a component of the calcium release channel of skeletal muscle sarcoplasmic reticulum. There are four molecules of FKBP12 per skeletal muscle RYR. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides FKBP1A 20p13 Cytoplasm None 8.48 11820.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3711 GenAtlas FKBP1A GeneCards FKBP1A GenBank Gene Database M34539 GenBank Protein Database 182628 UniProtKB P62942 UniProt Accession FKB1A_HUMAN 12 kDa FKBP EC 5.2.1.8 FKBP-12 Immunophilin FKBP12 Peptidyl-prolyl cis-trans isomerase PPIase Rotamase >FK506-binding protein 1A GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE >327 bp ATGGGAGTGCAGGTGGAAACCATCTCCCCAGGAGACGGGCGCACCTTCCCCAAGCGCGGC CAGACCTGCGTGGTGCACTACACCGGGATGCTTGAAGATGGAAAGAAATTTGATTCCTCC CGGGACAGAAACAAGCCCTTTAAGTTTATGCTAGGCAAGCAGGAGGTGATCCGAGGCTGG GAAGAAGGGGTTGCCCAGATGAGTGTGGGTCAGAGAGCCAAACTGACTATATCTCCAGAT TATGCCTATGGTGCCACTGGGCACCCAGGCATCATCCCACCACATGCCACTCTCGTCTTC GATGTGGAGCTTCTAAAACTGGAATGA PF00254 FKBP_C process protein folding process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism "
drug:(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine	" experimental This compound belongs to the pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Pyridines and Derivatives Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Aryl Chlorides Imidazolidines Nitro Compounds Tertiary Amines Guanidines Polyamines Imines Organochlorides imidazolidine nitro compound tertiary amine guanidine polyamine organochloride organohalogen imine amine organonitrogen compound logP 0.65 ALOGPS logS -2.9 ALOGPS Water Solubility 3.46e-01 g/l ALOGPS logP 0.76 ChemAxon IUPAC Name 2-chloro-5-{[(2E)-2-(nitroimino)imidazolidin-1-yl]methyl}pyridine ChemAxon Traditional IUPAC Name imidacloprid ChemAxon Molecular Weight 255.661 ChemAxon Monoisotopic Weight 255.052302296 ChemAxon SMILES [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 ChemAxon Molecular Formula C9H10ClN5O2 ChemAxon InChI InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) ChemAxon InChIKey InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 86.34 ChemAxon Refractivity 63.55 ChemAxon Polarizability 23.28 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 2.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 86418 PubChem Substance 99444451 ChemSpider 77934 PDB IM4 BE0003963 CHRNA7-FAM7A fusion protein Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown CHRNA7-FAM7A fusion protein Involved in extracellular ligand-gated ion channel acti CHRFAM7A 15q13.1 Membrane 144-164 172-192 205-225 240-254 380-400 6.55 46217.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:15781 GeneCards CHRFAM7A GenBank Gene Database AK292984 GenBank Protein Database 158259429 UniProtKB Q494W8 UniProt Accession CRFM7_HUMAN CHRNA7-DR1 D-10 >CHRNA7-FAM7A fusion protein MQKYCIYQHFQFQLLIQHLWIAANCDIADERFDATFHTNVLVNSSGHCQYLPPGIFKSSC YIDVRWFPFDVQHCKLKFGSWSYGGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFY ECCKEPYPDVTFTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLL SLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPDGGKMPKW TRVILLNWCAWFLRMKRPGEDKVRPACQHKQRRCSLASVEMSAVAPPPASNGNLLYIGFR GLDGVHCVPTPDSGVVCGRMACSPTHDEHLLHGGQPPEGDPDLAKILEEVRYIANRFRCQ DESEAVCSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA >1239 bp ATGCAAAAATATTGCATCTACCAGCATTTTCAGTTCCAATTGCTAATCCAGCATTTGTGG ATAGCTGCAAACTGTGATATTGCTGATGAGCGCTTTGACGCCACATTCCACACTAACGTG TTGGTGAATTCTTCTGGGCATTGCCAGTACCTGCCTCCAGGCATATTCAAGAGTTCCTGC TACATCGATGTACGCTGGTTTCCCTTTGATGTGCAGCACTGCAAACTGAAGTTTGGGTCC TGGTCTTACGGAGGCTGGTCCTTGGATCTGCAGATGCAGGAGGCAGATATCAGTGGCTAT ATCCCCAATGGAGAATGGGACCTAGTGGGAATCCCCGGCAAGAGGAGTGAAAGGTTCTAT GAGTGCTGCAAAGAGCCCTACCCTGATGTCACCTTCACAGTGACCATGCGCCGCAGGACA CTCTACTATGGCCTCAACCTGCTGATCCCCTGTGTGCTCATCTCCGCCCTCGCCCTGCTG GTGTTCCTGCTTCCTGCAGATTCCGGGGAGAAGATTTCCCTGGGGATAACAGTCTTACTC TCTCTTACCGTCTTCATGCTGCTCGTGGCTGAGATCATGCCCGCAACATCCGATTCGGTA CCATTGATAGCCCAGTACTTCGCCAGCACCATGATCATCGTGGGCCTCTCGGTGGTGGTG ACGGTGATCGTGCTGCAGTACCACCACCACGACCCCGACGGGGGCAAGATGCCCAAGTGG ACCAGAGTCATCCTTCTGAACTGGTGCGCGTGGTTCCTGCGAATGAAGAGGCCCGGGGAG GACAAGGTGCGCCCGGCCTGCCAGCACAAGCAGCGGCGCTGCAGCCTGGCCAGTGTGGAG ATGAGCGCCGTGGCGCCGCCGCCCGCCAGCAACGGGAACCTGCTGTACATCGGCTTCCGC GGCCTGGACGGCGTGCACTGTGTCCCGACCCCCGACTCTGGGGTAGTGTGTGGCCGCATG GCCTGCTCCCCCACGCACGATGAGCACCTCCTGCACGGTGGGCAACCCCCCGAGGGGGAC CCGGACTTGGCCAAGATCCTGGAGGAGGTCCGCTACATTGCCAACCGCTTCCGCTGCCAG GACGAAAGCGAGGCGGTCTGCAGCGAGTGGAAGTTCGCCGCCTGTGTGGTGGACCGCCTG TGCCTCATGGCCTTCTCGGTCTTCACCATCATCTGCACCATCGGCATCCTGATGTCGGCT CCCAACTTCGTGGAGGCCGTGTCCAAAGACTTTGCGTAA PF02931 Neur_chan_LBD PF02932 Neur_chan_memb component cell component postsynaptic membrane component intrinsic to membrane component integral to membrane component membrane function receptor activity function transporter activity function ligand-gated ion channel activity function extracellular ligand-gated ion channel activity function neurotransmitter receptor activity function ion transporter activity function ion channel activity function signal transducer activity process cellular physiological process process transport process ion transport process physiological process "
drug:(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one	" experimental This compound belongs to the chalcones and dihydrochalcones. These are organic compounds containing 1,3-Diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar,or its derivatives formed by substitution. Chalcones and Dihydrochalcones Organic Compounds Phenylpropanoids and Polyketides Flavonoids Chalcones and Dihydrochalcones Hydroxycinnamic Acids and Derivatives Methoxyphenols and Derivatives Acetophenones Styrenes Benzoyl Derivatives Anisoles Alkyl Aryl Ethers Enones Acryloyl Compounds Polyols Enolates Polyamines Enols cinnamic acid or derivative hydroxycinnamic acid or derivative methoxyphenol acetophenone anisole styrene phenol ether benzoyl phenol derivative alkyl aryl ether benzene acryloyl-group enone polyol ketone ether enol polyamine enolate carbonyl group logP 4.49 ALOGPS logS -5 ALOGPS Water Solubility 3.22e-03 g/l ALOGPS logP 5.5 ChemAxon IUPAC Name (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one ChemAxon Traditional IUPAC Name bavachalcone ChemAxon Molecular Weight 338.397 ChemAxon Monoisotopic Weight 338.151809192 ChemAxon SMILES COC1=CC(O)=C(C=C1CC=C(C)C)C(=O)\C=C\C1=CC=C(O)C=C1 ChemAxon Molecular Formula C21H22O4 ChemAxon InChI InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+ ChemAxon InChIKey InChIKey=ZUGCRBMNFSAUOC-YRNVUSSQSA-N ChemAxon Polar Surface Area (PSA) 66.76 ChemAxon Refractivity 101.54 ChemAxon Polarizability 37.37 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.03 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 5321765 PubChem Substance 99443971 ChemSpider 4479431 PDB BVL BE0003768 Group IIE secretory phospholipase A2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Group IIE secretory phospholipase A2 Involved in calcium ion binding PA2 catalyzes the calcium-dependent hydrolysis of the 2- acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids PLA2G2E 1p36.13 Secreted None 8.28 15988.5 Human HUGO Gene Nomenclature Committee (HGNC) GNC:13414 GeneCards PLA2G2E GenBank Gene Database AF189279 GenBank Protein Database 7108923 UniProtKB Q9NZK7 UniProt Accession PA2GE_HUMAN GIIE sPLA2 Phosphatidylcholine 2-acylhydrolase GIIE sPLA(2)-IIE >Group IIE secretory phospholipase A2 MKSPHVLVFLCLLVALVTGNLVQFGVMIEKMTGKSALQYNDYGCYCGIGGSHWPVDQTDW CCHAHDCCYGRLEKLGCEPKLEKYLFSVSERGIFCAGRTTCQRLTCECDKRAALCFRRNL GTYNRKYAHYPNKLCTGPTPPC PF00068 Phospholip_A2_1 function lipase activity function catalytic activity function phospholipase activity function phospholipase A2 activity function hydrolase activity function ion binding function cation binding function calcium ion binding function hydrolase activity, acting on ester bonds function binding function carboxylic ester hydrolase activity process physiological process process metabolism process lipid catabolism process primary metabolism process lipid metabolism "
drug:(2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID	" experimental This compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tricarboxylic Acids and Derivatives Phenol Ethers Alkyl Aryl Ethers Oxime Ethers Secondary Carboxylic Acid Amides Polyols Polyamines Carboxylic Acids Enolates Imines tricarboxylic acid derivative phenol ether alkyl aryl ether benzene secondary carboxylic acid amide polyol carboxamide group oxime ether enolate polyamine carboxylic acid ether imine amine organonitrogen compound logP 0.1 ALOGPS logS -3.6 ALOGPS Water Solubility 9.79e-02 g/l ALOGPS logP 0.51 ChemAxon IUPAC Name (2E)-2-{[(2S)-2-carboxy-2-(2-phenoxyacetamido)ethoxy]imino}pentanedioic acid ChemAxon Traditional IUPAC Name (2E)-2-{[(2S)-2-carboxy-2-(2-phenoxyacetamido)ethoxy]imino}pentanedioic acid ChemAxon Molecular Weight 382.3221 ChemAxon Monoisotopic Weight 382.101230184 ChemAxon SMILES [H][C@@](CO\N=C(/CCC(O)=O)C(O)=O)(NC(=O)COC1=CC=CC=C1)C(O)=O ChemAxon Molecular Formula C16H18N2O9 ChemAxon InChI InChI=1S/C16H18N2O9/c19-13(9-26-10-4-2-1-3-5-10)17-12(16(24)25)8-27-18-11(15(22)23)6-7-14(20)21/h1-5,12H,6-9H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b18-11+/t12-/m0/s1 ChemAxon InChIKey InChIKey=LDNKNKRRFZRLIG-HWQJWEFDSA-N ChemAxon Polar Surface Area (PSA) 171.82 ChemAxon Refractivity 86.37 ChemAxon Polarizability 35.55 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.83 ChemAxon pKa (strongest basic) -2.1 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16741209 PubChem Substance 99444872 ChemSpider 20572517 PDB PL7 BE0004313 Penicillin-binding protein 1B Streptococcus pneumoniae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Penicillin-binding protein 1B Cell wall/membrane/envelope biogenesis pbp1b None 8.82 89479.9 Streptococcus pneumoniae GeneCards pbp1b GenBank Gene Database AF101781 GenBank Protein Database 6165962 UniProtKB O70038 UniProt Accession O70038_STREE >Penicillin-binding protein 1b MQNQLNELKRKMLEFFQQKQKNKKSARPGKKGSSTKKSKTLDKSAIFPAILLSIKALFNL LFVLGFLGGMLGAGIALGYGVALFDKVRVPQTEELVNQVKDISSISEITYSDGTVIASIE SDLLRTSISSEQISENLKKAIIATEDEHFKEHKGVVPKAVIRATLGKFVGLGSSSGGSTL TQQLIKQQVVGDAPTLARKAAEIVDALALERAMNKDEILTTYLNVAPFGRNNKGQNIAGA RQAAEGIFGVDASQLTVPQAAFLAGLPQSPITYSPYENTGELKSDEDLEIGLRRAKAVLY SMYRTGALSKDEYSQYKDYDLKQDFLPSGTVTGISRDYLYFTTLAEAQERMYDYLAQRDN VSAKELKNEATQKFYRDLAAKEIENGGYKITTTIDQKIHSAMQSAVADYGYLLDDGTGRV EVGNVLMDNQTGAILGFVGGRNYQENQNNHAFDTKRSPASTTKPLLAYGIAIDQGLMGSE TILSNYPTNFANGNPIMYANSKGTGMMTLGEALNYSWNIPAYWTYRMLRENGVDVKGYME KMGYEIPEYGIESLPMGGGIEVTVAQHTNGYQTLANNGVYHQKHVISKIEAADGRVVYEY QDKPVQVYSKATATIMQGLLREVLSSRVTTTFKSNLTSLNPTLANADWIGKTGTTNQDEN MWLMLSTPRLTLGGWIGHDDNHSLSRRAGYSNNSNYMAHLVNAIQQASPSIWGNERFALD PSVVKSEVLKSTGQKPGKVSVEGKEVEVTGSTVTSYWANKSGAPATSYRFAIGGSDADYQ NAWSSIVGSLPTPSSSSSSSSSSSDSSNSSTTRPSSSRARR PF00905 Transpeptidase PF00912 Transgly component cell wall (sensu Bacteria) component external encapsulating structure component cell wall component cell function catalytic activity function binding function drug binding function penicillin binding process cell organization and biogenesis process peptidoglycan metabolism process external encapsulating structure organization and biogenesis process peptidoglycan biosynthesis process cell wall organization and biogenesis process cell wall organization and biogenesis (sensu Bacteria) process cell wall biosynthesis (sensu Bacteria) process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process process cellular physiological process process cellular carbohydrate metabolism "
drug:(2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE	" experimental This compound belongs to the cinnamic acid amides. These are amides of cinnamic acids. Cinnamic Acid Amides Organic Compounds Phenylpropanoids and Polyketides Cinnamic Acids and Derivatives Cinnamic Acid Amides Phenylpropenes Dichlorobenzenes Styrenes Aryl Chlorides Enones Hydroxamic Acids Enolates Polyamines Organochlorides phenylpropene 1,3-dichlorobenzene styrene chlorobenzene benzene aryl chloride aryl halide enone carboxamide group hydroxamic acid enolate polyamine carboxylic acid derivative organohalogen organonitrogen compound amine organochloride logP 2.49 ALOGPS logS -3.6 ALOGPS Water Solubility 5.33e-02 g/l ALOGPS logP 2.53 ChemAxon IUPAC Name (2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamide ChemAxon Traditional IUPAC Name (2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamide ChemAxon Molecular Weight 232.063 ChemAxon Monoisotopic Weight 230.985383887 ChemAxon SMILES ONC(=O)\C=C\C1=CC=C(Cl)C=C1Cl ChemAxon Molecular Formula C9H7Cl2NO2 ChemAxon InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+ ChemAxon InChIKey InChIKey=LHTLDFWBUPYUDR-DUXPYHPUSA-N ChemAxon Polar Surface Area (PSA) 49.33 ChemAxon Refractivity 56.26 ChemAxon Polarizability 21.34 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.55 ChemAxon pKa (strongest basic) -5.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11708451 PubChem Substance 99444289 ChemSpider 9883173 PDB GB4 BE0004101 Botulinum neurotoxin type A Clostridium botulinum # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Botulinum neurotoxin type A botA Clostridium botulinum UniProtKB P10845 UniProt Accession BXA1_CLOBO BE0004102 BoNT/A Clostridium botulinum # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown BoNT/A bont/a Clostridium botulinum UniProtKB Q7B8V4 UniProt Accession Q7B8V4_CLOBO "
drug:(2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID	" experimental This compound belongs to the cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Cinnamic Acids Organic Compounds Phenylpropanoids and Polyketides Cinnamic Acids and Derivatives Cinnamic Acids Phenylpropenes Styrenes Enones Polyamines Enolates Carboxylic Acids phenylpropene styrene benzene enone polyamine enolate carboxylic acid carboxylic acid derivative logP 5.09 ALOGPS logS -5.1 ALOGPS Water Solubility 1.87e-03 g/l ALOGPS logP 5.35 ChemAxon IUPAC Name (2E)-3-[2-(oct-1-yn-1-yl)phenyl]prop-2-enoic acid ChemAxon Traditional IUPAC Name (2E)-3-[2-(oct-1-yn-1-yl)phenyl]prop-2-enoic acid ChemAxon Molecular Weight 256.3395 ChemAxon Monoisotopic Weight 256.146329884 ChemAxon SMILES CCCCCCC#CC1=CC=CC=C1\C=C\C(O)=O ChemAxon Molecular Formula C17H20O2 ChemAxon InChI InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+ ChemAxon InChIKey InChIKey=KRDSGPLHVQJFLM-BUHFOSPRSA-N ChemAxon Polar Surface Area (PSA) 37.3 ChemAxon Refractivity 76.74 ChemAxon Polarizability 30.78 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.07 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 10308106 PubChem Substance 99444963 ChemSpider 8483572 PDB RS7 BE0000309 Arachidonate 15-lipoxygenase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Arachidonate 15-lipoxygenase Involved in oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen Converts arachidonic acid to 15S- hydroperoxyeicosatetraenoic acid. Also acts on C-12 of arachidonate as well as on linoleic acid ALOX15 17p13.3 Cytoplasm None 6.56 74674.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:433 GenAtlas ALOX15 GeneCards ALOX15 GenBank Gene Database M23892 GenBank Protein Database 307135 UniProtKB P16050 UniProt Accession LOX15_HUMAN 15-LOX Arachidonate omega-6 lipoxygenase EC 1.13.11.33 >Arachidonate 15-lipoxygenase GLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLL FVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQ GLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKG LADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVL RRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLV MLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHL LRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTG GGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSL HYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHA SVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQP VMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVA I >1989 bp ATGGGTCTCTACCGCATCCGCGTGTCCACTGGGGCCTCGCTCTATGCCGGTTCCAACAAC CAGGTGCAGCTGTGGCTGGTCGGCCAGCACGGGGAGGCGGCGCTCGGGAAGCGACTGTGG CCCGCACGGGGCAAGGAGACAGAACTCAAGGTGGAAGTACCGGAGTATCTGGGGCCGCTG CTGTTTGTGAAACTGCGCAAACGGCACCTCCTTAAGGACGACGCCTGGTTCTGCAACTGG ATCTCTGTGCAGGGCCCCGGAGCCGGGGACGAGGTCAGGTTCCCTTGTTACCGCTGGGTG GAGGGCAACGGCGTCCTGAGCCTGCCTGAAGGCACCGGCCGCACTGTGGGCGAGGACCCT CAGGGCCTGTTCCAGAAACACCGGGAAGAAGAGCTGGAAGAGAGAAGGAAGTTGTACCGG TGGGGAAACTGGAAGGACGGGTTAATTCTGAATATGGCTGGGGCCAAACTATATGACCTC CCTGTGGATGAGCGATTTCTGGAAGACAAGAGAGTTGACTTTGAGGTTTCGCTGGCCAAG GGGCTGGCCGACCTCGCTATCAAAGACTCTCTAAATGTTCTGACTTGCTGGAAGGATCTA GATGACTTCAACCGGATTTTCTGGTGTGGTCAGAGCAAGCTGGCTGAGCGCGTGCGGGAC TCCTGGAAGGAAGATGCCTTATTTGGGTACCAGTTTCTTAATGGCGCCAACCCCGTGGTG CTGAGGCGCTCTGCTCACCTTCCTGCTCGCCTAGTGTTCCCTCCAGGCATGGAGGAACTG CAGGCCCAGCTGGAGAAGGAGCTGGAGGGAGGCACACTGTTCGAAGCTGACTTCTCCCTG CTGGATGGGATCAAGGCCAACGTCATTCTCTGTAGCCAGCAGCACCTGGCTGCCCCTCTA GTCATGCTGAAATTGCAGCCTGATGGGAAACTCTTGCCCATGGTCATCCAGCTCCAGCTG CCCCGCACAGGATCCCCACCACCTCCCCTTTTCTTGCCTACGGATCCCCCAATGGCCTGG CTTCTGGCCAAATGCTGGGTGCGCAGCTCTGACTTCCAGCTCCATGAGCTGCAGTCTCAT CTTCTGAGGGGACACTTGATGGCTGAGGTCATTGTTGTGGCCACCATGAGGTGCCTGCCG TCGATACATCCTATCTTCAAGCTTATAATTCCCCACCTGCGATACACCCTGGAAATTAAC GTCCGGGCCAGGACTGGGCTGGTCTCTGACATGGGAATTTTCGACCAGATAATGAGCACT GGTGGGGGAGGCCACGTGCAGCTGCTCAAGCAAGCTGGAGCCTTCCTAACCTACAGCTCC TTCTGTCCCCCTGATGACTTGGCCGACCGGGGGCTCCTGGGAGTGAAGTCTTCCTTCTAT GCCCAAGATGCGCTGCGGCTCTGGGAAATCATCTATCGGTATGTGGAAGGAATCGTGAGT CTCCACTATAAGACAGACGTGGCTGTGAAAGACGACCCAGAGCTGCAGACCTGGTGTCGA GAGATCACTGAAATCGGGCTGCAAGGGGCCCAGGACCGAGGGTTTCCTGTCTCTTTACAG GCTCGGGACCAGGTTTGCCACTTTGTCACCATGTGTATCTTCACCTGCACCGGCCAACAC GCCTCTGTGCACCTGGGCCAGCTGGACTGGTACTCTTGGGTGCCTAATGCACCCTGCACG ATGCGGCTGCCCCCGCCAACCACCAAGGATGCAACGCTGGAGACAGTGATGGCGACACTG CCCAACTTCCACCAGGCTTCTCTCCAGATGTCCATCACTTGGCAGCTGGGCAGACGCCAG CCCGTTATGGTGGCTGTGGGCCAGCATGAGGAGGAGTATTTTTCGGGCCCTGAGCCTAAG GCTGTGCTGAAGAAGTTCAGGGAGGAGCTGGCTGCCCTGGATAAGGAAATTGAGATCCGG AATGCAAAGCTGGACATGCCCTACGAGTACCTGCGGCCCAGCGTGGTGGAAAACAGTGTG GCCATCTAA PF01477 PLAT function ion binding function cation binding function transition metal ion binding function iron ion binding function binding function catalytic activity function oxidoreductase activity, acting on single donors with incorporation of molecular oxygen function oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen function oxidoreductase activity function lipoxygenase activity process fatty acid metabolism process icosanoid metabolism process leukotriene metabolism process generation of precursor metabolites and energy process electron transport process physiological process process organic acid metabolism process carboxylic acid metabolism process metabolism process cellular metabolism "
drug:(2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID	" experimental This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. Phenylpropanoic Acids Organic Compounds Phenylpropanoids and Polyketides Phenylpropanoic Acids Alpha Amino Acids and Derivatives Catechols Polyols Enols Enolates Carboxylic Acids Polyamines Imines 1,2-diphenol phenol derivative benzene polyol carboxylic acid derivative polyamine carboxylic acid enolate enol imine organonitrogen compound logP 0.69 ALOGPS logS -2.6 ALOGPS Water Solubility 5.33e-01 g/l ALOGPS logP 0.82 ChemAxon IUPAC Name 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid ChemAxon Traditional IUPAC Name 3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid ChemAxon Molecular Weight 195.1721 ChemAxon Monoisotopic Weight 195.053157781 ChemAxon SMILES OC(=O)C(=N)CC1=CC(O)=C(O)C=C1 ChemAxon Molecular Formula C9H9NO4 ChemAxon InChI InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14) ChemAxon InChIKey InChIKey=VFINRVRRNHRWEQ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 101.61 ChemAxon Refractivity 59.15 ChemAxon Polarizability 18.15 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.62 ChemAxon pKa (strongest basic) 2.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937113 PubChem Substance 99444450 PDB IM3 BE0004141 D-amino-acid oxidase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown D-amino-acid oxidase Amino acid transport and metabolism Regulates the level of the neuromodulator D-serine in the brain. Has high activity towards D-DOPA and contributes to dopamine synthesis. Could act as a detoxifying agent which removes D-amino acids accumulated during aging. Acts on a variety of D- amino acids with a preference for those having small hydrophobic side chains followed by those bearing polar, aromatic, and basic groups. Does not act on acidic amino acids DAO 12q24 Peroxisome None 6.84 39473.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2671 GeneCards DAO GenBank Gene Database X13227 GenBank Protein Database 30446 UniProtKB P14920 UniProt Accession OXDA_HUMAN DAAO DAMOX DAO >D-amino-acid oxidase MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPN NPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPR ELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVN CTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGG IFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGP SNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL >1044 bp ATGCGTGTGGTGGTGATTGGAGCAGGAGTCATCGGGCTGTCCACCGCCCTCTGCATCCAT GAGCGCTACCACTCAGTCCTGCAGCCACTGCACATAAAGGTCTACGCGGACCGCTTCACC CCACTCACCACCACCGACGTGGCTGCCGGCCTCTGGCAGCCCTACCTTTCTGACCCCAAC AACCCACAGGAGGCGGACTGGAGCCAACAGACCTTTGACTATCTCCTGAGCCATGTCCAT TCTCCCAACGCTGAAAACCTGGGCCTGTTCCTAATCTCGGGCTACAACCTCTTCCATGAA GCCATTCCGGACCCTTCCTGGAAGGACACAGTTCTGGGATTTCGGAAGCTGACCCCCAGA GAGCTGGATATGTTCCCAGATTACGGCTATGGCTGGTTCCACACAAGCCTAATTCTGGAG GGAAAGAACTATCTACAGTGGCTGACTGAAAGGTTAACTGAGAGGGGAGTGAAGTTCTTC CAGCGGAAAGTGGAGTCTTTTGAGGAGGTGGCAAGAGAAGGCGCAGACGTGATTGTCAAC TGCACTGGGGTATGGGCTGGGGCGCTACAACGAGACCCCCTGCTGCAGCCAGGCCGGGGG CAGATCATGAAGGTGGACGCCCCTTGGATGAAGCACTTCATTCTCACCCATGACCCAGAG AGAGGCATCTACAATTCCCCGTACATCATCCCAGGGACCCAGACAGTTACTCTTGGAGGC ATCTTCCAGTTGGGAAACTGGAGTGAACTAAACAATATCCAGGACCACAACACCATTTGG GAAGGCTGCTGCAGACTGGAGCCCACACTGAAGAATGCAAGAATTATTGGTGAAGCAACT GGCTTCCGGCCAGTACGCCCCCAGATTCGGCTAGAAAGAGAACAGCTTCGCACTGGACCT TCAAACACAGAGGTCATCCACAACTATGGCCATGGAGGCTACGGGCTCACCATCCACTGG GGATGTGCCCTGGAGGCAGCCAAGCTCTTTGGGAGAATCCTGGAAGAAAAGAAATTGTCC AGAATGCCACCATCCCACCTCTGA PF01266 DAO function catalytic activity function oxidoreductase activity function oxidoreductase activity, acting on the CH-NH2 group of donors function oxidoreductase activity, acting on the CH-NH2 group of donors, oxygen as acceptor function D-amino-acid oxidase activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "
drug:(2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE	" experimental This compound belongs to the cinnamic acid amides. These are amides of cinnamic acids. Cinnamic Acid Amides Organic Compounds Phenylpropanoids and Polyketides Cinnamic Acids and Derivatives Cinnamic Acid Amides Hydroxycinnamic Acids and Derivatives Phenethylamines Phenylpropenes Styrenes Catechols Enones Polyols Secondary Carboxylic Acid Amides Enolates Enols Polyamines Carboxylic Acids phenylpropene phenethylamine styrene 1,2-diphenol phenol derivative benzene enone secondary carboxylic acid amide carboxamide group polyol carboxylic acid derivative carboxylic acid enolate enol polyamine amine organonitrogen compound logP 2.26 ALOGPS logS -3.9 ALOGPS Water Solubility 3.80e-02 g/l ALOGPS logP 2.66 ChemAxon IUPAC Name (2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide ChemAxon Traditional IUPAC Name (2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide ChemAxon Molecular Weight 299.3212 ChemAxon Monoisotopic Weight 299.115758037 ChemAxon SMILES OC1=CC=C(CCNC(=O)\C=C\C2=CC=C(O)C(O)=C2)C=C1 ChemAxon Molecular Formula C17H17NO4 ChemAxon InChI InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+ ChemAxon InChIKey InChIKey=VSHUQLRHTJOKTA-XBXARRHUSA-N ChemAxon Polar Surface Area (PSA) 89.79 ChemAxon Refractivity 85.09 ChemAxon Polarizability 31.99 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.04 ChemAxon pKa (strongest basic) 1.21 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 8170478 PDB Y13 BE0004391 Peptide deformylase Helicobacter pylori # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peptide deformylase Translation, ribosomal structure and biogenesis def Cytoplasmic None 6.25 20038.3 Helicobacter pylori GeneCards def GenBank Gene Database AY559449 GenBank Protein Database 49089809 UniProtKB Q672W7 UniProt Accession Q672W7_HELPX >Peptide deformylase MALLEIIHYPSKILRTISKEVVSFDAKLHQQLDDMYETMIASEGIGLAAIQVGLPLRMLI INLPQEDGVQHKEDCLEIINPKFIETGGSMMYKEGCLSVPGFYEEVERFEKVKIEYQNRF AEVKVLEASELLAVAIQHEIDHLNGVLFVDKLSILKRKKFEKELKELQKKQKHK PF01327 Pep_deformylase function ion binding function cation binding function transition metal ion binding function binding function iron ion binding function catalytic activity function peptide deformylase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides process physiological process process macromolecule biosynthesis process protein biosynthesis process metabolism process macromolecule metabolism "
drug:(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid	" experimental This compound belongs to the cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Cinnamic Acids Organic Compounds Phenylpropanoids and Polyketides Cinnamic Acids and Derivatives Cinnamic Acids Hydroxycinnamic Acids Coumaric Acids and Derivatives Methoxyphenols and Derivatives Phenylpropenes Anisoles Styrenes Alkyl Aryl Ethers Enones Polyols Polyamines Carboxylic Acids Enolates Enols methoxyphenol phenylpropene anisole phenol ether styrene alkyl aryl ether phenol derivative benzene enone polyol enol ether carboxylic acid carboxylic acid derivative polyamine enolate logP 1.56 ALOGPS logS -2.4 ALOGPS Water Solubility 8.71e-01 g/l ALOGPS logP 1.67 ChemAxon IUPAC Name (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid ChemAxon Traditional IUPAC Name isoferulic acid ChemAxon Molecular Weight 194.184 ChemAxon Monoisotopic Weight 194.057908808 ChemAxon SMILES COC1=C(O)C=C(\C=C\C(O)=O)C=C1 ChemAxon Molecular Formula C10H10O4 ChemAxon InChI InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ ChemAxon InChIKey InChIKey=QURCVMIEKCOAJU-HWKANZROSA-N ChemAxon Polar Surface Area (PSA) 66.76 ChemAxon Refractivity 51.5 ChemAxon Polarizability 19.36 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.77 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 736186 PubChem Substance 99443580 ChemSpider 643318 PDB 4FE BE0003784 O-methyltransferase Synechocystis sp. (strain PCC 6803 / Kazusa) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown O-methyltransferase Involved in O-methyltransferase activity slr0095 None 5.83 24312.8 Synechocystis sp. (strain PCC 6803 / Kazusa) GenBank Gene Database BA000022 GenBank Protein Database 14595182 UniProtKB Q55813 UniProt Accession Q55813_SYNY3 >O-methyltransferase MGKGITGFDPSLYSYLQSISADDSFYLAQLRRETAHLPGAPMQISPEQAQFLGLLISLTG AKQVLEIGVFRGYSALAMALQLPPDGQIIACDQDPNATAIAKKYWQKAGVAEKISLRLGP ALATLEQLTQGKPLPEFDLIFIDADKRNYPRYYEIGLNLLRRGGLMVIDNVLWHGKVTEV DPQEAQTQVLQQFNRDLAQDERVRISVIPLGDGMTLALKK >558 bp GTGGGGCGTTTGGATCAAGATAGCGAAGGACTATTGCTGCTCACCAGCAACGGTAAACTT CAGCATCGTTTGGCCCACCGGGAGTTTGCCCACCAACGTACTTATTTTGCCCAAGTAGAA GGCTCTCCAACGGACGAAGACCTAGAACCCCTGCGGCGGGGCATAACTTTCGCGGATTAC CCTACCAGACCGGCGATCGCCAAAATTATCACTGAACCAGATTTTCCCCCCAGAAATCCT CCCATTCGTTATCGAGCCTCCATTCCCACCAGTTGGTTAAGCATTACCCTAACGGAGGGG CGCAATCGTCAGGTACGTCGAATGACAGCGGCAGTGGGCTTCCCTACCCTACGATTGGTG CGGGTGCAAATACAGGTTACTGGTCGCTCTCCCCAACAGGGCAAAGGTAAGTCAGCAGCA ACTTGGTGCTTAACCCTAGAAGGTTTGAGTCCGGGGCAATGGCGACCCCTGACCCCTTGG GAAGAAAATTTTTGCCAGCAACTCTTAACGGGAAATCCCAATGGTCCCTGGCAGAAAAAA TTTGGCGATCGCCGTTGA PF01596 Methyltransf_3 function catalytic activity function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function O-methyltransferase activity "
drug:(2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE	" experimental This compound belongs to the cinnamic acid amides. These are amides of cinnamic acids. Cinnamic Acid Amides Organic Compounds Phenylpropanoids and Polyketides Cinnamic Acids and Derivatives Cinnamic Acid Amides Phenylpropenes Styrenes Chlorobenzenes Aryl Chlorides Enones Hydroxamic Acids Enolates Polyamines Organochlorides phenylpropene styrene chlorobenzene aryl chloride benzene aryl halide enone carboxamide group hydroxamic acid enolate carboxylic acid derivative polyamine organohalogen organochloride amine organonitrogen compound logP 1.65 ALOGPS logS -3 ALOGPS Water Solubility 1.95e-01 g/l ALOGPS logP 1.93 ChemAxon IUPAC Name (2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide ChemAxon Traditional IUPAC Name (2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide ChemAxon Molecular Weight 197.618 ChemAxon Monoisotopic Weight 197.024356212 ChemAxon SMILES ONC(=O)\C=C\C1=CC=C(Cl)C=C1 ChemAxon Molecular Formula C9H8ClNO2 ChemAxon InChI InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+ ChemAxon InChIKey InChIKey=YPYUWBDOEMPXSK-ZZXKWVIFSA-N ChemAxon Polar Surface Area (PSA) 49.33 ChemAxon Refractivity 51.45 ChemAxon Polarizability 19.23 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.56 ChemAxon pKa (strongest basic) -5.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11694089 PubChem Substance 99444290 ChemSpider 9868814 PDB GB5 BE0004101 Botulinum neurotoxin type A Clostridium botulinum # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Botulinum neurotoxin type A botA Clostridium botulinum UniProtKB P10845 UniProt Accession BXA1_CLOBO BE0004102 BoNT/A Clostridium botulinum # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown BoNT/A bont/a Clostridium botulinum UniProtKB Q7B8V4 UniProt Accession Q7B8V4_CLOBO "
drug:(2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE	" experimental This compound belongs to the diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Diarylethers Organic Compounds Organooxygen Compounds Ethers Diarylethers Styrenes Phenol Ethers Dihydropyridines Pyridinones Aryl Iodides Polyamines Nitriles Organoiodides styrene phenol ether dihydropyridine pyridinone hydropyridine benzene pyridine aryl iodide aryl halide polyamine carbonitrile nitrile organoiodide organohalogen organonitrogen compound logP 3.97 ALOGPS logS -4.4 ALOGPS Water Solubility 1.74e-02 g/l ALOGPS logP 3.68 ChemAxon IUPAC Name (2E)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]phenyl}prop-2-enenitrile ChemAxon Traditional IUPAC Name (2E)-3-{3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl}prop-2-enenitrile ChemAxon Molecular Weight 406.2177 ChemAxon Monoisotopic Weight 406.017821154 ChemAxon SMILES CCC1=C(C)NC(=O)C(I)=C1OC1=CC=CC(\C=C\C#N)=C1 ChemAxon Molecular Formula C17H15IN2O2 ChemAxon InChI InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+ ChemAxon InChIKey InChIKey=XMFUXIRAVPMVRS-FNORWQNLSA-N ChemAxon Polar Surface Area (PSA) 62.12 ChemAxon Refractivity 98.23 ChemAxon Polarizability 35.5 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 10.34 ChemAxon pKa (strongest basic) -4.7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5459348 PubChem Substance 99443506 ChemSpider 4573144 PDB 3AC BE0002050 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.11 163290.0 HIV-1 GenBank Gene Database M15654 GenBank Protein Database 326388 UniProtKB P03366 UniProt Accession POL_HV1B1 CA Capsid protein p24 EC 2.7.7.49 EC 2.7.7.7 EC 3.1.26.4 EC 3.4.23.16 IN] Integrase MA NC Nucleocapsid protein p7 p15 p51 RT p6-pol p6* p66 RT PR Pr160Gag-Pol[Contains: Matrix protein p17 Protease Retropepsin Reverse transcriptase/ribonuclease H Spacer peptide p2 TF Transframe peptide >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNTATIMMQRGNFRNQRKMVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGR DNNSPSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPG RWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVF AIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLD EDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIY QYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTV QPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAEL ELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAH TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPP LVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQA IYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKG IGGNEQVDKLVSAGIRKILFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCD KCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFL LKLAGRWPVKTIHTDNGSNFTSATVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKI IGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQ NFRVYYRDSRNPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCV ASRQDED >1539 bp ATGGGTGCGAGAGCGTCAGTATTAAGCGGGGGAGAATTAGATCGATGGGAAAAAATTCGG TTAAGGCCAGGGGGAAAGAAAAAATATAAATTAAAACATATAGTATGGGCAAGCAGGGAG CTAGAACGATTCGCAGTTAATCCTGGCCTGTTAGAAACATCAGAAGGCTGTAGACAAATA CTGGGACAGCTACAACCATCCCTTCAGACAGGATCAGAAGAACTTAGATCATTATATAAT ACAGTAGCAACCCTCTATTGTGTGCATCAAAGGATAGAGATAAAAGACACCAAGGAAGCT TTAGACAAGATAGAGGAAGAGCAAAACAAAAGTAAGAAAAAAGCACAGCAAGCAGCAGCT GACACAGGACACAGCAGTCAGGTCAGCCAAAATTACCCTATAGTGCAGAACATCCAGGGG CAAATGGTACATCAGGCCATATCACCTAGAACTTTAAATGCATGGGTAAAAGTAGTAGAA GAGAAGGCTTTCAGCCCAGAAGTAATACCCATGTTTTCAGCATTATCAGAAGGAGCCACC CCACAAGATTTAAACACCATGCTAAACACAGTGGGGGGACATCAAGCAGCCATGCAAATG TTAAAAGAGACCATCAATGAGGAAGCTGCAGAATGGGATAGAGTACATCCAGTGCATGCA GGGCCTATTGCACCAGGCCAGATGAGAGAACCAAGGGGAAGTGACATAGCAGGAACTACT AGTACCCTTCAGGAACAAATAGGATGGATGACAAATAATCCACCTATCCCAGTAGGAGAA ATTTATAAAAGATGGATAATCCTGGGATTAAATAAAATAGTAAGAATGTATAGCCCTACC AGCATTCTGGACATAAGACAAGGACCAAAAGAACCTTTTAGAGACTATGTAGACCGGTTC TATAAAACTCTAAGAGCCGAGCAAGCTTCACAGGAGGTAAAAAATTGGATGACAGAAACC TTGTTGGTCCAAAATGCGAACCCAGATTGTAAGACTATTTTAAAAGCATTGGGACCAGCG GCTACACTAGAAGAAATGATGACAGCATGTCAGGGAGTAGGAGGACCCGGCCATAAGGCA AGAGTTTTGGCTGAAGCAATGAGCCAAGTAACAAATACAGCTACCATAATGATGCAGAGA GGCAATTTTAGGAACCAAAGAAAGATGGTTAAGTGTTTCAATTGTGGCAAAGAAGGGCAC ACAGCCAGAAATTGCAGGGCCCCTAGGAAAAAGGGCTGTTGGAAATGTGGAAAGGAAGGA CACCAAATGAAAGATTGTACTGAGAGACAGGCTAATTTTTTAGGGAAGATCTGGCCTTCC TACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAGACCAGAGCCAACAGCCCCACCATTT CTTCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTCTGGGGTAGAG ACAACAACTCCCCCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCC CTCAGATCACTCTTTGGCAACGACCCCTCGTCACAATAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication "
drug:(2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives N-methylpyrroles Enones Hydroxamic Acids Polyamines Enolates pyrrole enone ketone hydroxamic acid carboxamide group carboxylic acid derivative enolate polyamine organonitrogen compound amine carbonyl group logP 1.89 ALOGPS logS -3.7 ALOGPS Water Solubility 5.39e-02 g/l ALOGPS logP 1.94 ChemAxon IUPAC Name (2E)-N-hydroxy-3-[1-methyl-4-(2-phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide ChemAxon Traditional IUPAC Name (2E)-N-hydroxy-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enamide ChemAxon Molecular Weight 284.3098 ChemAxon Monoisotopic Weight 284.116092388 ChemAxon SMILES CN1C=C(C=C1\C=C\C(=O)NO)C(=O)CC1=CC=CC=C1 ChemAxon Molecular Formula C16H16N2O3 ChemAxon InChI InChI=1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/b8-7+ ChemAxon InChIKey InChIKey=UFQOXIMRSMFQRI-BQYQJAHWSA-N ChemAxon Polar Surface Area (PSA) 71.33 ChemAxon Refractivity 81.3 ChemAxon Polarizability 30.18 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.52 ChemAxon pKa (strongest basic) -5.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10379137 PubChem Substance 99443821 ChemSpider 8554580 PDB AGE BE0001608 Histone deacetylase 8 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histone deacetylase 8 Chromatin structure and dynamics Responsible for the deacetylation of lysine residues on the N-terminal part of the core histones (H2A, H2B, H3 and H4). Histone deacetylation gives a tag for epigenetic repression and plays an important role in transcriptional regulation, cell cycle progression and developmental events. Histone deacetylases act via the formation of large multiprotein complexes HDAC8 Xq13 Nucleus. Note=Excluded from the nucleoli None 5.37 41758.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:13315 GenAtlas HDAC8 GeneCards HDAC8 GenBank Gene Database AF230097 GenBank Protein Database 8118721 UniProtKB Q9BY41 UniProt Accession HDAC8_HUMAN HD8 >Histone deacetylase 8 MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPK VASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATI TAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLH HGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKY YQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLI LGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPH RIQQILNYIKGNLKHVV >1134 bp ATGGAGGAGCCGGAGGAACCGGCGGACAGTGGGCAGTCGCTGGTCCCGGTTTATATCTAT AGTCCCGAGTATGTCAGTATGTGTGACTCCCTGGCCAAGATCCCCAAACGGGCCAGTATG GTGCATTCTTTGATTGAAGCATATGCACTGCATAAGCAAATGAGGATAGTTAAGCCTAAA GTGGCCTCCATGGAGGAGATGGCCACCTTCCACACTGATGCTTATCTGCAGCATCTCCAG AAGGTCAGCCAAGAGGGCGATGATGATCATCCGGACTCCATAGAATATGGGCTAGGTTAT GACTGCCCAGCCACTGAAGGGATATTTGACTATGCAGCAGCTATAGGAGGGGCTACGATC ACAGCTGCCCAATGCCTGATTGACGGAATGTGCAAAGTAGCAATTAACTGGTCTGGAGGG TGGCATCATGCAAAGAAAGATGAAGCATCTGGTTTTTGTTATCTCAATGATGCTGTCCTG GGAATATTACGATTGCGACGGAAATTTGAGCGTATTCTCTACGTGGATTTGGATCTGCAC CATGGAGATGGTGTAGAAGACGCATTCAGTTTCACCTCCAAAGTCATGACCGTGTCCCTG CACAAATTCTCCCCAGGATTTTTCCCAGGAACAGGTGACGTGTCTGATGTTGGCCTAGGG AAGGGACGGTACTACAGTGTAAATGTGCCCATTCAGGATGGCATACAAGATGAAAAATAT TACCAGATCTGTGAAAGTGTACTAAAGGAAGTATACCAAGCCTTTAATCCCAAAGCAGTG GTCTTACAGCTGGGAGCTGACACAATAGCTGGGGATCCCATGTGCTCCTTTAACATGACT CCAGTGGGAATTGGCAAGTGTCTTAAGTACATCCTTCAATGGCAGTTGGCAACACTCATT TTGGGAGGAGGAGGCTATAACCTTGCCAACACGGCTCGATGCTGGACATACTTGACCGGG GTCATCCTAGGGAAAACACTATCCTCTGAGATCCCAGATCATGAGTTTTTCACAGCATAT GGTCCTGATTATGTGCTGGAAATCACGCCAAGCTGCCGGCCAGACCGCAATGAGCCCCAC CGAATCCAACAAATCCTCAACTACATCAAAGGGAATCTGAAGCATGTGGTCTAG PF00850 Hist_deacetyl component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function hydrolase activity function histone deacetylase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function catalytic activity process metabolism process protein amino acid deacetylation process histone deacetylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification process physiological process "
drug:(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide	" experimental This compound belongs to the quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Quinazolinamines Organic Compounds Heterocyclic Compounds Naphthyridines Quinazolines Anilides Aminopyrimidines and Derivatives Bromobenzenes Aryl Bromides Enones Tertiary Amines Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Secondary Amines Enolates Organobromides aminopyrimidine bromobenzene benzene aryl halide aryl bromide pyrimidine enone secondary carboxylic acid amide carboxamide group tertiary amine polyamine carboxylic acid derivative enolate carboxylic acid secondary amine organohalogen amine organobromide organonitrogen compound logP 3.81 ALOGPS logS -4.6 ALOGPS Water Solubility 1.17e-02 g/l ALOGPS logP 4.04 ChemAxon IUPAC Name (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide ChemAxon Traditional IUPAC Name (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide ChemAxon Molecular Weight 426.31 ChemAxon Monoisotopic Weight 425.085122934 ChemAxon SMILES CN(C)C\C=C\C(=O)NC1=CC=C2N=CN=C(NC3=CC(Br)=CC=C3)C2=C1 ChemAxon Molecular Formula C20H20BrN5O ChemAxon InChI InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+ ChemAxon InChIKey InChIKey=ZCIXBBSRVLSRJQ-QPJJXVBHSA-N ChemAxon Polar Surface Area (PSA) 70.15 ChemAxon Refractivity 113.91 ChemAxon Polarizability 42.29 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.36 ChemAxon pKa (strongest basic) 8.81 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5328969 PubChem Substance 99445035 ChemSpider 4486131 PDB SR2 BE0000838 Proto-oncogene tyrosine-protein kinase Src Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proto-oncogene tyrosine-protein kinase Src Involved in protein kinase activity SRC 20q12-q13 None 7.47 59704.0 Human HUGO Gene Nomenclature Committee (HGNC) 11283 GenAtlas SRC GeneCards SRC GenBank Gene Database AL133293 GenBank Protein Database 10635153 UniProtKB P12931 UniProt Accession SRC_HUMAN c- Src EC 2.7.10.2 p60-Src pp60c-src >Proto-oncogene tyrosine-protein kinase Src GSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGPSAAFAPAAAEP KLFGGFNSSDTVTSPQRAGPLAGGVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDW WLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESE TTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLC HRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLK PGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYL RLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTA RQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERG YRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL >1611 bp ATGGGTAGCAACAAGAGCAAGCCCAAGGATGCCAGCCAGCGGCGCCGCAGCCTGGAGCCC GCCGAGAACGTGCACGGCGCTGGCGGGGGCGCTTTCCCCGCCTCGCAGACCCCCAGCAAG CCAGCCTCGGCCGACGGCCACCGCGGCCCCAGCGCGGCCTTCGCCCCCGCGGCCGCCGAG CCCAAGCTGTTCGGAGGCTTCAACTCCTCGGACACCGTCACCTCCCCGCAGAGGGCGGGC CCGCTGGCCGGTGGAGTGACCACCTTTGTGGCCCTCTATGACTATGAGTCTAGGACGGAG ACAGACCTGTCCTTCAAGAAAGGCGAGCGGCTCCAGATTGTCAACAACACAGAGGGAGAC TGGTGGCTGGCCCACTCGCTCAGCACAGGACAGACAGGCTACATCCCCAGCAACTACGTG GCGCCCTCCGACTCCATCCAGGCTGAGGAGTGGTATTTTGGCAAGATCACCAGACGGGAG TCAGAGCGGTTACTGCTCAATGCAGAGAACCCGAGAGGGACCTTCCTCGTGCGAGAAAGT GAGACCACGAAAGGTGCCTACTGCCTCTCAGTGTCTGACTTCGACAACGCCAAGGGCCTC AACGTGAAGCACTACAAGATCCGCAAGCTGGACAGCGGCGGCTTCTACATCACCTCCCGC ACCCAGTTCAACAGCCTGCAGCAGCTGGTGGCCTACTACTCCAAACACGCCGATGGCCTG TGCCACCGCCTCACCACCGTGTGCCCCACGTCCAAGCCGCAGACTCAGGGCCTGGCCAAG GATGCCTGGGAGATCCCTCGGGAGTCGCTGCGGCTGGAGGTCAAGCTGGGCCAGGGCTGC TTTGGCGAGGTGTGGATGGGGACCTGGAACGGTACCACCAGGGTGGCCATCAAAACCCTG AAGCCTGGCACGATGTCTCCAGAGGCCTTCCTGCAGGAGGCCCAGGTCATGAAGAAGCTG AGGCATGAGAAGCTGGTGCAGTTGTATGCTGTGGTTTCAGAGGAGCCCATTTACATCGTC ACGGAGTACATGAGCAAGGGGAGTTTGCTGGACTTTCTCAAGGGGGAGACAGGCAAGTAC CTGCGGCTGCCTCAGCTGGTGGACATGGCTGCTCAGATCGCCTCAGGCATGGCGTACGTG GAGCGGATGAACTACGTCCACCGGGACCTTCGTGCAGCCAACATCCTGGTGGGAGAGAAC CTGGTGTGCAAAGTGGCGGACTTTGGGCTGGCTCGGCTCATTGAAGACAATGAGTACACG GCGCGGCAAGGTGCCAAATTCCCCATCAAGTGGACGGCTCCAGAAGCTGCCCTCTATGGC CGCTTCACCATCAAGTCGGACGTGTGGTCCTTCGGGATCCTGCTGACTGAGCTCACCACA AAGGGACGGGTGCCCTACCCTGGGATGGTGAACCGCGAGGTGCTGGACCAGGTGGAGCGG GGCTACCGGATGCCCTGCCCGCCGGAGTGTCCCGAGTCCCTGCACGACCTCATGTGCCAG TGCTGGCGGAAGGAGCCTGAGGAGCGGCCCACCTTCGAGTACCTGCAGGCCTTCCTGGAG GACTACTTCACGTCCACCGAGCCCCAGTACCAGCCCGGGGAGAACCTCTAG PF07714 Pkinase_Tyr PF00017 SH2 PF00018 SH3_1 function ATP binding function transferase activity, transferring phosphorus-containing groups function kinase activity function nucleotide binding function protein kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function catalytic activity function protein-tyrosine kinase activity process biopolymer metabolism process biopolymer modification process protein modification process intracellular signaling cascade process protein amino acid phosphorylation process physiological process process cellular process process cell communication process metabolism process signal transduction process macromolecule metabolism "
drug:(2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID	" experimental This compound belongs to the sesquiterpenes. These are terpenes with three consecutive isoprene units. Sesquiterpenes Organic Compounds Lipids Prenol Lipids Sesquiterpenes Methoxy Fatty Acids Branched Fatty Acids Unsaturated Fatty Acids Enones Enolates Polyamines Carboxylic Acids Ethers enone ether polyamine enolate carboxylic acid carboxylic acid derivative logP 5.18 ALOGPS logS -4.5 ALOGPS Water Solubility 8.68e-03 g/l ALOGPS logP 4.1 ChemAxon IUPAC Name (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid ChemAxon Traditional IUPAC Name (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid ChemAxon Molecular Weight 268.3917 ChemAxon Monoisotopic Weight 268.203844762 ChemAxon SMILES COC(C)(C)CCC[C@@](C)([H])C\C=C\C(\C)=C\C(O)=O ChemAxon Molecular Formula C16H28O3 ChemAxon InChI InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+/t13-/m1/s1 ChemAxon InChIKey InChIKey=MNYBEULOKRVZKY-ATCPXPEISA-N ChemAxon Polar Surface Area (PSA) 46.53 ChemAxon Refractivity 80.86 ChemAxon Polarizability 32.11 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 5.05 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288795 PubChem Substance 99444646 ChemSpider 4450887 PDB MEI BE0003740 Nuclear receptor coactivator 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor coactivator 2 Involved in nuclear hormone receptor binding Transcriptional coactivator for steroid receptors and nuclear receptors. Coactivator of the steroid binding domain (AF- 2) but not of the modulating N-terminal domain (AF-1). Required with NCOA1 to control energy balance between white and brown adipose tissues NCOA2 8q13.3 Nucleus None 6.62 159155.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7669 GeneCards NCOA2 GenBank Gene Database X97674 GenBank Protein Database 1877215 UniProtKB Q15596 UniProt Accession NCOA2_HUMAN hTIF2 NCoA-2 Transcriptional intermediary factor 2 >Nuclear receptor coactivator 2 MSGMGENTSDPSRAETRKRKECPDQLGPSPKRNTEKRNREQENKYIEELAELIFANFNDI DNFNFKPDKCAILKETVKQIRQIKEQEKAAAANIDEVQKSDVSSTGQGVIDKDALGPMML EALDGFFFVVNLEGNVVFVSENVTQYLRYNQEELMNKSVYSILHVGDHTEFVKNLLPKSI VNGGSWSGEPPRRNSHTFNCRMLVKPLPDSEEEGHDNQEAHQKYETMQCFAVSQPKSIKE EGEDLQSCLICVARRVPMKERPVLPSSESFTTRQDLQGKITSLDTSTMRAAMKPGWEDLV RRCIQKFHAQHEGESVSYAKRHHHEVLRQGLAFSQIYRFSLSDGTLVAAQTKSKLIRSQT TNEPQLVISLHMLHREQNVCVMNPDLTGQTMGKPLNPISSNSPAHQALCSGNPGQDMTLS SNINFPINGPKEQMGMPMGRFGGSGGMNHVSGMQATTPQGSNYALKMNSPSQSSPGMNPG QPTSMLSPRHRMSPGVAGSPRIPPSQFSPAGSLHSPVGVCSSTGNSHSYTNSSLNALQAL SEGHGVSLGSSLASPDLKMGNLQNSPVNMNPPPLSKMGSLDSKDCFGLYGEPSEGTTGQA ESSCHPGEQKETNDPNLPPAVSSERADGQSRLHDSKGQTKLLQLLTTKSDQMEPSPLASS LSDTNKDSTGSLPGSGSTHGTSLKEKHKILHRLLQDSSSPVDLAKLTAEATGKDLSQESS STAPGSEVTIKQEPVSPKKKENALLRYLLDKDDTKDIGLPEITPKLERLDSKTDPASNTK LIAMKTEKEEMSFEPGDQPGSELDNLEEILDDLQNSQLPQLFPDTRPGAPAGSVDKQAII NDLMQLTAENSPVTPVGAQKTALRISQSTFNNPRPGQLGRLLPNQNLPLDITLQSPTGAG PFPPIRNSSPYSVIPQPGMMGNQGMIGNQGNLGNSSTGMIGNSASRPTMPSGEWAPQSSA VRVTCAATTSAMNRPVQGGMIRNPAASIPMRPSSQPGQRQTLQSQVMNIGPSELEMNMGG PQYSQQQAPPNQTAPWPESILPIDQASFASQNRQPFGSSPDDLLCPHPAAESPSDEGALL DQLYLALRNFDGLEEIDRALGIPELVSQSQAVDPEQFSSQDSNIMLEQKAPVFPQQYASQ AQMAQGSYSPMQDPNFHTMGQRPSYATLRMQPRPGLRPTGLVQNQPNQLRLQLQHRLQAQ QNRQPLMNQISNVSNVNLTLRPGVPTQAPINAQMLAQRQREILNQHLRQRQMHQQQQVQQ RTLMMRGQGLNMTPSMVAPSGMPATMSNPRIPQANAQQFPFPPNYGISQQPDPGFTGATT PQSPLMSPRMAHTQSPMMQQSQANPAYQAPSDINGWAQGNMGGNSMFSQQSPPHFGQQAN TSMYSNNMNINVSMATNTGGMSSMNQMTGQISMTSVTSVPTSGLSSMGPEQVNDPALRGG NLFPNQLPGMDMIKQEGDTTRKYC >4395 bp ATGAGTGGGATGGGAGAAAATACCTCTGACCCCTCCAGGGCAGAGACAAGAAAGCGCAAG GAATGTCCTGACCAACTTGGACCCAGCCCCAAAAGGAACACTGAAAAACGTAATCGTGAA CAGGAAAATAAATATATAGAAGAACTTGCAGAGTTGATTTTTGCAAATTTTAATGATATA GACAACTTTAACTTCAAACCTGACAAATGTGCAATCTTAAAAGAAACTGTGAAGCAAATT CGTCAGATCAAAGAACAAGAGAAAGCAGCAGCTGCCAACATAGATGAAGTGCAGAAGTCA GATGTATCCTCTACAGGGCAGGGTGTCATCGACAAGGATGCGCTGGGGCCTATGATGCTT GAGGCCCTTGATGGGTTCTTCTTTGTAGTGAACCTGGAAGGCAACGTTGTGTTTGTGTCA GAGAATGTGACACAGTATCTAAGGTATAACCAAGAAGAGCTGATGAACAAAAGTGTATAT AGCATCTTGCATGTTGGGGACCACACGGAATTTGTCAAAAACCTGCTGCCAAAGTCTATA GTAAATGGGGGATCTTGGTCTGGCGAACCTCCGAGGCGGAACAGCCATACCTTCAATTGT CGGATGCTGGTAAAACCTTTACCTGATTCAGAAGAGGAGGGTCATGATAACCAGGAAGCT CATCAGAAATATGAAACTATGCAGTGCTTCGCTGTCTCTCAACCAAAGTCCATCAAAGAA GAAGGAGAAGATTTGCAGTCCTGCTTGATTTGCGTGGCAAGAAGAGTTCCCATGAAGGAA AGACCAGTTCTTCCCTCATCAGAAAGTTTTACTACTCGCCAGGATCTCCAAGGCAAGATC ACGTCTCTGGATACCAGCACCATGAGAGCAGCCATGAAACCAGGCTGGGAGGACCTGGTA AGAAGGTGTATTCAGAAGTTCCATGCGCAGCATGAAGGAGAATCTGTGTCCTATGCTAAG AGGCATCATCATGAAGTACTGAGACAAGGATTGGCATTCAGTCAAATCTATCGTTTTTCC TTGTCTGATGGCACTCTTGTTGCTGCACAAACGAAGAGCAAACTCATCCGTTCTCAGACT ACTAATGAACCTCAACTTGTAATATCTTTACATATGCTTCACAGAGAGCAGAATGTGTGT GTGATGAATCCGGATCTGACTGGACAAACGATGGGGAAGCCACTGAATCCAATTAGCTCT AACAGCCCTGCCCATCAGGCCCTGTGCAGTGGGAACCCAGGTCAGGACATGACCCTCAGT AGCAATATAAATTTTCCCATAAATGGCCCAAAGGAACAAATGGGCATGCCCATGGGCAGG TTTGGTGGTTCTGGGGGAATGAACCATGTGTCAGGCATGCAAGCAACCACTCCTCAGGGT AGTAACTATGCACTCAAAATGAACAGCCCCTCACAAAGCAGCCCTGGCATGAATCCAGGA CAGCCCACCTCCATGCTTTCACCAAGGCATCGCATGAGCCCTGGAGTGGCTGGCAGCCCT CGAATCCCACCCAGTCAGTTTTCCCCTGCAGGAAGCTTGCATTCCCCTGTGGGAGTTTGC AGCAGCACAGGAAATAGCCATAGTTATACCAACAGCTCCCTCAATGCACTTCAGGCCCTC AGCGAGGGGCACGGGGTCTCATTAGGGTCATCGTTGGCTTCACCAGACCTAAAAATGGGC AATTTGCAAAACTCCCCAGTTAATATGAATCCTCCCCCACTCAGCAAGATGGGAAGCTTG GACTCAAAAGACTGTTTTGGACTATATGGGGAGCCCTCTGAAGGTACAACTGGACAAGCA GAGAGCAGCTGCCATCCTGGAGAGCAAAAGGAAACAAATGACCCCAACCTGCCCCCGGCC GTGAGCAGTGAGAGAGCTGACGGGCAGAGCAGACTGCATGACAGCAAAGGGCAGACCAAA CTCCTGCAGCTGCTGACCACCAAATCTGATCAGATGGAGCCCTCGCCCTTAGCCAGCTCT TTGTCGGATACAAACAAAGACTCCACAGGTAGCTTGCCTGGTTCTGGGTCTACACATGGA ACCTCGCTCAAGGAGAAGCATAAAATTTTGCACAGACTCTTGCAGGACAGCAGTTCCCCT GTGGACTTGGCCAAGTTAACAGCAGAAGCCACAGGCAAAGACCTGAGCCAGGAGTCCAGC AGCACAGCTCCTGGATCAGAAGTGACTATTAAACAAGAGCCGGTGAGCCCCAAGAAGAAA GAGAATGCACTACTTCGCTATTTGCTAGATAAAGATGATACTAAAGATATTGGTTTACCA GAAATAACCCCCAAACTTGAGAGACTGGACAGTAAGACAGATCCTGCCAGTAACACAAAA TTAATAGCAATGAAAACTGAGAAGGAGGAGATGAGCTTTGAGCCTGGTGACCAGCCTGGC AGTGAGCTGGACAACTTGGAGGAGATTTTGGATGATTTGCAGAATAGTCAATTACCACAG CTTTTCCCAGACACGAGGCCAGGCGCCCCTGCTGGATCAGTTGACAAGCAAGCCATCATC AATGACCTCATGCAACTCACAGCTGAAAACAGCCCTGTCACACCTGTTGGAGCCCAGAAA ACAGCACTGCGAATTTCACAGAGCACTTTTAATAACCCACGACCAGGGCAACTGGGCAGG TTATTGCCAAACCAGAATTTACCACTTGACATCACATTGCAAAGCCCAACTGGTGCTGGA CCTTTCCCACCAATCAGAAACAGTAGTCCCTACTCAGTGATACCTCAGCCAGGAATGATG GGTAATCAAGGGATGATAGGAAACCAAGGAAATTTAGGGAACAGTAGCACAGGAATGATT GGTAACAGTGCTTCTCGGCCTACTATGCCATCTGGAGAATGGGCACCGCAGAGTTCGGCT GTGAGAGTCACCTGTGCTGCTACCACCAGTGCCATGAACCGGCCAGTCCAAGGAGGTATG ATTCGGAACCCAGCAGCCAGCATCCCCATGAGGCCCAGCAGCCAGCCTGGCCAAAGACAG ACGCTTCAGTCTCAGGTCATGAATATAGGGCCATCTGAATTAGAGATGAACATGGGGGGA CCTCAGTATAGCCAACAACAAGCTCCTCCAAATCAGACTGCCCCATGGCCTGAAAGCATC CTGCCTATAGACCAGGCGTCTTTTGCCAGCCAAAACAGGCAGCCATTTGGCAGTTCTCCA GATGACTTGCTATGTCCACATCCTGCAGCTGAGTCTCCGAGTGATGAGGGAGCTCTCCTG GACCAGCTGTATCTGGCCTTGCGGAATTTTGATGGCCTGGAGGAGATTGATAGAGCCTTA GGAATACCCGAACTGGTCAGCCAGAGCCAAGCAGTAGATCCAGAACAGTTCTCAAGTCAG GATTCCAACATCATGCTGGAGCAGAAGGCGCCCGTTTTCCCACAGCAGTATGCATCTCAG GCACAAATGGCCCAGGGTAGCTATTCTCCCATGCAAGATCCAAACTTTCACACCATGGGA CAGCGGCCTAGTTATGCCACACTCCGTATGCAGCCCAGACCGGGCCTCAGGCCCACGGGC CTAGTGCAGAACCAGCCAAATCAACTAAGACTTCAACTTCAGCATCGCCTCCAAGCACAG CAGAATCGCCAGCCACTTATGAATCAAATCAGCAATGTTTCCAATGTGAACTTGACTCTG AGGCCTGGAGTACCAACACAGGCACCTATTAATGCACAGATGCTGGCCCAGAGACAGAGG GAAATCCTGAACCAGCATCTTCGACAGAGACAAATGCATCAGCAACAGCAAGTTCAGCAA CGAACTTTGATGATGAGAGGACAAGGGTTGAATATGACACCAAGCATGGTGGCTCCTAGT GGTATGCCAGCAACTATGAGCAACCCTCGGATTCCCCAGGCAAATGCACAGCAGTTTCCA TTTCCTCCAAACTACGGAATAAGTCAGCAACCTGATCCAGGCTTTACTGGGGCTACGACT CCCCAGAGCCCACTTATGTCACCCCGAATGGCACATACACAGAGTCCCATGATGCAACAG TCTCAGGCCAACCCAGCCTATCAGGCCCCCTCCGACATAAATGGATGGGCGCAGGGGAAC ATGGGCGGAAACAGCATGTTTTCCCAGCAGTCCCCACCACACTTTGGGCAGCAAGCAAAC ACCAGCATGTACAGTAACAACATGAACATCAATGTGTCCATGGCGACCAACACAGGTGGC ATGAGCAGCATGAACCAGATGACAGGACAGATCAGCATGACCTCAGTGACCTCCGTGCCT ACGTCAGGGCTGTCCTCCATGGGTCCCGAGCAGGTTAATGATCCTGCTCTGAGGGGAGGC AACCTGTTCCCAAACCAGCTGCCTGGAATGGATATGATTAAGCAGGAGGGAGACACAACA CGGAAATATTGCTGA PF00989 PAS PF07469 DUF1518 PF08815 Nuc_rec_co-act PF08832 SRC-1 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function protein binding function signal transducer activity function transcription factor binding function transcription regulator activity function transcription cofactor activity function transcription coactivator activity function binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process cellular process process cell communication process signal transduction process regulation of biological process process regulation of physiological process process regulation of metabolism BE0000078 Retinoic acid receptor RXR-beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Retinoic acid receptor RXR-beta Cell cycle control, cell division, chromosome partitioning Nuclear hormone receptor. Involved in the retinoic acid response pathway. Binds 9-cis retinoic acid (9C-RA) RXRB 6p21.3 Nucleus None 8.24 56922.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10478 GenAtlas RXRB GeneCards RXRB GenBank Gene Database X63522 GenBank Protein Database 30448 IUPHAR 611 Guide to Pharmacology 108 UniProtKB P28702 UniProt Accession RXRB_HUMAN Retinoid X receptor beta >Retinoic acid receptor RXR-beta MSWAARPPFLPQRHAAGQCGPVGVRKEMHCGVASRWRRRRPWLDPAAAAAAAVAGGEQQT PEPEPGEAGRDGMGDSGRDSRSPDSSSPNPLPQGVPPPSPPGPPLPPSTAPSLGGSGAPP PPPMPPPPLGSPFPVISSSMGSPGLPPPAPPGFSGPVSSPQINSTVSLPGGGSGPPEDVK PPVLGVRGLHCPPPPGGPGAGKRLCAICGDRSSGKHYGVYSCEGCKGFFKRTIRKDLTYS CRDNKDCTVDKRQRNRCQYCRYQKCLATGMKREAVQEERQRGKDKDGDGEGAGGAPEEMP VDRILEAELAVEQKSDQGVEGPGGTGGSGSSPNDPVTNICQAADKQLFTLVEWAKRIPHF SSLPLDDQVILLRAGWNELLIASFSHRSIDVRDGILLATGLHVHRNSAHSAGVGAIFDRV LTELVSKMRDMRMDKTELGCLRAIILFNPDAKGLSNPSEVEVLREKVYASLETYCKQKYP EQQGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQLA >1602 bp ATGTCTTGGGCCGCTCGCCCGCCCTTCCTCCCTCAGCGGCATGCCGCAGGGCAGTGTGGG CCGGTGGGGGTGCGAAAAGAAATGCATTGTGGGGTCGCGTCCCGGTGGCGGCGGCGACGG CCCTGGCTGGATCCCGCAGCGGCGGCGGCGGCGGCGGTGGCAGGCGGAGAACAACAAACC CCGGAGCCGGAGCCAGGGGAGGCTGGACGGGACGGGATGGGCGACAGCGGGCGGGACTCC CGAAGCCCAGACAGCTCCTCCCCAAATCCCCTTCCCCAGGGAGTCCCTCCCCCTTCTCCT CCTGGGCCACCCCTACCCCCTTCAACAGCTCCATCCCTTGGAGGCTCTGGGGCCCCACCC CCACCCCCGATGCCACCACCCCCACTGGGCTCTCCCTTTCCAGTCATCAGTTCTTCCATG GGGTCCCCTGGTCTGCCCCCTCCAGCTCCCCCAGGATTCTCCGGGCCTGTCAGCAGCCCC CAGATTAACTCAACAGTGTCACTCCCTGGGGGTGGGTCTGGCCCCCCTGAAGATGTGAAG CCACCAGTCTTAGGGGTCCGGGGCCTGCACTGTCCACCCCCTCCAGGTGGCCCTGGGGCT GGCAAACGGCTATGTGCAATCTGCGGGGACAGAAGCTCAGGCAAACACTACGGGGTTTAC AGCTGTGAGGGTTGCAAGGGCTTCTTCAAACGCACCATCCGCAAAGACCTTACATACTCT TGCCGGGACAACAAAGACTGCACAGTGGACAAGCGCCAGCGGAACCGCTGTCAGTACTGC CGCTATCAGAAGTGCCTGGCCACTGGCATGAAGAGGGAGGCGGTACAGGAGGAGCGTCAG CGGGGAAAGGACAAGGATGGGGATGGGGAGGGGGCTGGGGGAGCCCCCGAGGAGATGCCT GTGGACAGGATCCTGGAGGCAGAGCTTGCTGTGGAACAGAAGAGTGACCAGGGCGTTGAG GGTCCTGGGGGAACCGGGGGTAGCGGCAGCAGCCCAAATGACCCTGTGACTAACATCTGT CAGGCAGCTGACAAACAGCTATTCACGCTTGTTGAGTGGGCGAAGAGGATCCCACACTTT TCCTCCTTGCCTCTGGATGATCAGGTCATATTGCTGCGGGCAGGCTGGAATGAACTCCTC ATTGCCTCCTTTTCACACCGATCCATTGATGTTCGAGATGGCATCCTCCTTGCCACAGGT CTTCACGTGCACCGCAACTCAGCCCATTCAGCAGGAGTAGGAGCCATCTTTGATCGGGTG CTGACAGAGCTAGTGTCCAAAATGCGTGACATGAGGATGGACAAGACAGAGCTTGGCTGC CTGAGGGCAATCATTCTGTTTAATCCAGATGCCAAGGGCCTCTCCAACCCTAGTGAGGTG GAGGTCCTGCGGGAGAAAGTGTATGCATCACTGGAGACCTACTGCAAACAGAAGTACCCT GAGCAGCAGGGACGGTTTGCCAAGCTGCTGCTACGTCTTCCTGCCCTCCGGTCCATTGGC CTTAAGTGTCTAGAGCATCTGTTTTTCTTCAAGCTCATTGGTGACACCCCCATCGACACC TTCCTCATGGAGATGCTTGAGGCTCCCCATCAACTGGCCTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function transcription factor activity function steroid binding function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding function steroid hormone receptor activity process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent BE0003781 Oxysterols receptor LXR-alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Oxysterols receptor LXR-alpha Involved in sequence-specific DNA binding Orphan receptor. Interaction with RXR shifts RXR from its role as a silent DNA-binding partner to an active ligand- binding subunit in mediating retinoid responses through target genes defined by LXRES. LXRES are DR4-type response elements characterized by direct repeats of two similar hexanuclotide half- sites spaced by four nucleotides. Plays an important role in the regulation of cholesterol homeostasis NR1H3 11p11.2 Nucleus (Potential) None 7.72 50395.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7966 GeneCards NR1H3 GenBank Gene Database U22662 GenBank Protein Database 726513 UniProtKB Q13133 UniProt Accession NR1H3_HUMAN Liver X receptor alpha Nuclear orphan receptor LXR-alpha Nuclear receptor subfamily 1 group H member 3 >Oxysterols receptor LXR-alpha MSLWLGAPVPDIPPDSAVELWKPGAQDASSQAQGGSSCILREEARMPHSAGGTAGVGLEA AEPTALLTRAEPPSEPTEIRPQKRKKGPAPKMLGNELCSVCGDKASGFHYNVLSCEGCKG FFRRSVIKGAHYICHSGGHCPMDTYMRRKCQECRLRKCRQAGMREECVLSEEQIRLKKLK RQEEEQAHATSLPPRASSPPQILPQLSPEQLGMIEKLVAAQQQCNRRSFSDRLRVTPWPM APDPHSREARQQRFAHFTELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLL ETSRRYNPGSESITFLKDFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLI AISIFSADRPNVQDQLQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLSSV HSEQVFALRLQDKKLPPLLSEIWDVHE >1344 bp ATGTCCTTGTGGCTGGGGGCCCCTGTGCCTGACATTCCTCCTGACTCTGCGGTGGAGCTG TGGAAGCCAGGCGCACAGGATGCAAGCAGCCAGGCCCAGGGAGGCAGCAGCTGCATCCTC AGAGAGGAAGCCAGGATGCCCCACTCTGCTGGGGGTACTGCAGGGGTGGGGCTGGAGGCT GCAGAGCCCACAGCCCTGCTCACCAGGGCAGAGCCCCCTTCAGAACCCACAGAGATCCGT CCACAAAAGCGGAAAAAGGGGCCAGCCCCCAAAATGCTGGGGAACGAGCTATGCAGCGTG TGTGGGGACAAGGCCTCGGGCTTCCACTACAATGTTCTGAGCTGCGAGGGCTGCAAGGGA TTCTTCCGCCGCAGCGTCATCAAGGGAGCGCACTACATCTGCCACAGTGGCGGCCACTGC CCCATGGACACCTACATGCGTCGCAAGTGCCAGGAGTGTCGGCTTCGCAAATGCCGTCAG GCTGGCATGCGGGAGGAGTGTGTCCTGTCAGAAGAACAGATCCGCCTGAAGAAACTGAAG CGGCAAGAGGAGGAACAGGCTCATGCCACATCCTTGCCCCCCAGGCGTTCCTCACCCCCC CAAATCCTGCCCCAGCTCAGCCCGGAACAACTGGGCATGATCGAGAAGCTCGTCGCTGCC CAGCAACAGTGTAACCGGCGCTCCTTTTCTGACCGGCTTCGAGTCACGCCTTGGCCCATG GCACCAGATCCCCATAGCCGGGAGGCCCGTCAGCAGCGCTTTGCCCACTTCACTGAGCTG GCCATCGTCTCTGTGCAGGAGATAGTTGACTTTGCTAAACAGCTACCCGGCTTCCTGCAG CTCAGCCGGGAGGACCAGATTGCCCTGCTGAAGACCTCTGCGATCGAGGTGATGCTTCTG GAGACATCTCGGAGGTACAACCCTGGGAGTGAGAGTATCACCTTCCTCAAGGATTTCAGT TATAACCGGGAAGACTTTGCCAAAGCAGGGCTGCAAGTGGAATTCATCAACCCCATCTTC GAGTTCTCCAGGGCCATGAATGAGCTGCAACTCAATGATGCCGAGTTTGCCTTGCTCATT GCTATCAGCATCTTCTCTGCAGACCGGCCCAACGTGCAGGACCAGCTCCAGGTGGAGAGG CTGCAGCACACATATGTGGAAGCCCTGCATGCCTACGTCTCCATCCACCATCCCCATGAC CGACTGATGTTCCCACGGATGCTAATGAAACTGGTGAGCCTCCGGACCCTGAGCAGCGTC CACTCAGAGCAAGTGTTTGCACTGCGTCTGCAGGACAAAAAGCTCCCACCGCTGCTCTCT GAGATCTGGGATGTGCACGAATGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function thyroid hormone receptor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism "
drug:(2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID	" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Carbocyclic Fatty Acids Medium-chain Keto Acids and Derivatives Benzoyl Derivatives Unsaturated Fatty Acids Enones Acryloyl Compounds Carboxylic Acids Enolates Polyamines Enols benzoyl acryloyl-group enone ketone enol carboxylic acid carboxylic acid derivative polyamine enolate carbonyl group logP 1.63 ALOGPS logS -2.8 ALOGPS Water Solubility 3.59e-01 g/l ALOGPS logP 1.72 ChemAxon IUPAC Name (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Traditional IUPAC Name (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Molecular Weight 218.2054 ChemAxon Monoisotopic Weight 218.057908808 ChemAxon SMILES OC(=O)C(\O)=C/C=C/C(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C12H10O4 ChemAxon InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+ ChemAxon InChIKey InChIKey=RDRDHXDYMGUCKE-VCABWLAWSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 60.71 ChemAxon Polarizability 21.71 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.48 ChemAxon pKa (strongest basic) -6.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5462192 PubChem Substance 99444386 ChemSpider 16188846 PDB HPZ BE0003969 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Burkholderia xenovorans (strain LB400) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Involved in 2,6-dioxo-6-phenylhexa-3-enoate hydrolase a Catalyzes an unusual C-C bond hydrolysis of 2-hydroxy-6- oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) to produce benzoic acid and 2-hydroxy-2,4-pentadienoic acid (HPD) bphD None 6.61 32029.4 Burkholderia xenovorans (strain LB400) GeneCards bphD GenBank Gene Database X66123 GenBank Protein Database 397886 UniProtKB P47229 UniProt Accession BPHD_BURXL 2,6-dioxo-6-phenylhexa-3-enoate hydrolase HOPDA hydrolase >2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFV DAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNSMGGATALN FALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQS LITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFV PLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA >861 bp ATGACCGCACTCACCGAAAGTTCTACCAGCAAGTTCGTGAAAATAAATGAAAAAGGTTTT TCCGATTTCAATATTCACTACAACGAGGCGGGTAACGGCGAAACCGTCATCATGCTGCAT GGCGGGGGCCCCGGCGCTGGCGGCTGGAGTAACTACTACCGCAACGTCGGACCGTTTGTC GACGCCGGTTACCGGGTGATCCTGAAGGATTCGCCCGGCTTCAACAAGTCGGACGCGGTG GTGATGGACGAGCAGCGCGGCCTGGTCAACGCCCGTGCCGTCAAAGGGCTGATGGATGCG CTGGACATCGACCGGGCGCACCTGGTCGGCAACTCGATGGGGGGCGCCACGGCGCTGAAC TTCGCGCTCGAATACCCCGACCGCATCGGCAAACTGATCCTCATGGGGCCCGGCGGCCTG GGCCCCAGCATGTTCGCGCCGATGCCGATGGAAGGCATCAAGCTGCTGTTCAAGCTGTAT GCCGAGCCGTCCTACGAGACGCTGAAACAGATGCTTCAGGTGTTTTTGTACGACCAGTCC CTTATCACCGAGGAGTTGCTGCAGGGCCGCTGGGAAGCCATTCAGCGCCAACCGGAACAC CTGAAGAACTTCCTCATCAGCGCACAAAAGGCGCCGCTTTCAACCTGGGATGTGACTGCC AGACTTGGAGAAATCAAGGCCAAGACATTCATTACCTGGGGGCGCGATGATCGCTTCGTT CCCCTTGACCACGGTTTGAAGCTGCTCTGGAACATCGACGACGCGCGTTTGCACGTTTTC TCCAAGTGCGGCCATTGGGCGCAATGGGAGCATGCCGATGAATTCAACCGCCTGGTGATT GACTTCCTGCGGCACGCGTAA PF00561 Abhydrolase_1 function catalytic activity "
drug:(2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID	" experimental This compound belongs to the fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Fatty Acid Esters Organic Compounds Lipids Fatty Acid Esters Dicarboxylic Acids and Derivatives Enones Secondary Alcohols Carboxylic Acid Esters Enediols 1,2-Diols Ethers Carboxylic Acids Polyamines Enolates dicarboxylic acid derivative enone polyol carboxylic acid ester secondary alcohol enediol 1,2-diol ether polyamine enolate carboxylic acid derivative carboxylic acid alcohol logP 4.39 ALOGPS logS -4.6 ALOGPS Water Solubility 1.18e-02 g/l ALOGPS logP 4.11 ChemAxon IUPAC Name (2Z,4R,5S)-6-(hexadecanoyloxy)-2,3,4,5-tetrahydroxyhex-2-enoic acid ChemAxon Traditional IUPAC Name (2Z,4R,5S)-6-(hexadecanoyloxy)-2,3,4,5-tetrahydroxyhex-2-enoic acid ChemAxon Molecular Weight 432.5482 ChemAxon Monoisotopic Weight 432.272318256 ChemAxon SMILES [H][C@](O)(COC(=O)CCCCCCCCCCCCCCC)[C@@]([H])(O)C(\O)=C(\O)C(O)=O ChemAxon Molecular Formula C22H40O8 ChemAxon InChI InChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/b21-20-/t17-,19+/m0/s1 ChemAxon InChIKey InChIKey=XWTWKBKNEMLBKW-KCWNHAIFSA-N ChemAxon Polar Surface Area (PSA) 144.52 ChemAxon Refractivity 114.12 ChemAxon Polarizability 49.75 ChemAxon Rotatable Bond Count 20 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 3.03 ChemAxon pKa (strongest basic) -3.6 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937151 PubChem Substance 99444909 PDB PVC BE0001361 Hyaluronate lyase Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Hyaluronate lyase Involved in hyaluronidase activity Cleaves hyaluronate chains at a beta-D-GalNAc- (1->4)-beta-D-GlcA bond, ultimately breaking the polysaccharide down to 3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D- glucosamine SP_0314 Cell wall; peptidoglycan-anchor (Potential) None 5.97 120772.0 Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) GenBank Gene Database AE005672 GenBank Protein Database 14971788 UniProtKB Q54873 UniProt Accession HYSA_STRPN EC 4.2.2.1 Hyaluronate lyase precursor Hyaluronidase HYase >Hyaluronate lyase precursor MQTKTKKLIVSLSSLVLSGFLLNHYMTIGAEETTTNTIQQSQKEVQYQQRDTKNLVENGD FGQTEDGSSPWTGSKAQGWSAWVDQKNSADASTRVIEAKDGAITISSHEKLRAALHRMVP IEAKKKYKLRFKIKTDNKIGIAKVRIIEESGKDKRLWNSATTSGTKDWQTIEADYSPTLD VDKIKLELFYETGTGTVSFKDIELVEVADQLSEDSQTDKQLEEKIDLPIGKKHVFSLADY TYKVENPDVASVKNGILEPLKEGTTNVIVSKDGKEVKKIPLKILASVKDAYTDRLDDWNG IIAGNQYYDSKNEQMAKLNQELEGKVADSLSSISSQADRTYLWEKFSNYKTSANLTATYR KLEEMAKQVTNPSSRYYQDETVVRTVRDSMEWMHKHVYNSEKSIVGNWWDYEIGTPRAIN NTLSLMKEYFSDEEIKKYTDVIEKFVPDPEHFRKTTDNPFKALGGNLVDMGRVKVIAGLL RKDDQEISSTIRSIEQVFKLVDQGEGFYQDGSYIDHTNVAYTGAYGNVLIDGLSQLLPVI QKTKNPIDKDKMQTMYHWIDKSFAPLLVNGELMDMSRGRSISRANSEGHVAAVEVLRGIH RIADMSEGETKQCLQSLVKTIVQSDSYYDVFKNLKTYKDISLMQSLLSDAGVASVPRPSY LSAFNKMDKTAMYNAEKGFGFGLSLFSSRTLNYEHMNKENKRGWYTSDGMFYLYNGDLSH YSDGYWPTVNPYKMPGTTETDAKRADSDTGKVLPSAFVGTSKLDDANATATMDFTNWNQT LTAHKSWFMLKDKIAFLGSNIQNTSTDTAATTIDQRKLESGNPYKVYVNDKEASLTEQEK DYPETQSVFLESFDSKKNIGYFFFKKSSISMSKALQKGAWKDINEGQSDKEVENEFLTIS QAHKQNRDSYGYMLIPNVDRATFNQMIKELESSLIENNETLQSVYDAKQGVWGIVKYDDS VSTISNQFQVLKRGVYTIRKEGDEYKIAYYNPETQESAPDQEVFKKLEQAAQPQVQNSKE KEKSEEEKNHSDQKNLPQTGEGQSILASLGFLLLGAFYLFRRGKNN >3201 bp ATGCAAACAAAAACAAAGAAGCTCATTGTGAGTTTGTCTTCACTTGTTTTATCAGGATTT TTATTAAACCATTATATGACAATTGGAGCGGAAGAAACGACTACGAATACCATTCAGCAA AGCCAGAAGGAAGTTCAGTATCAGCAAAGGGATACAAAAAATTTAGTTGAAAATGGTGAT TTTGGTCAGACGGAGGACGGAAGCAGTCCGTGGACAGGAAGCAAAGCTCAGGGGTGGTCA GCTTGGGTAGACCAGAAGAATAGTGCAGATGCCTCAACTCGAGTCATTGAGGCTAAGGAT GGGGCTATCACTATCTCAAGCCATGAGAAATTAAGGGCAGCGCTTCACCGTATGGTTCCT ATTGAAGCTAAGAAAAAGTATAAACTGCGTTTCAAGATTAAAACAGATAATAAAATCGGG ATTGCCAAAGTTCGTATCATTGAGGAAAGTGGTAAGGACAAGCGATTGTGGAATTCTGCA ACGACGTCAGGAACAAAGGACTGGCAGACCATTGAAGCAGACTATAGCCCGACTTTAGAT GTTGATAAAATCAAGCTGGAGTTATTCTATGAAACAGGAACTGGGACTGTTTCCTTTAAG GATATTGAGCTGGTAGAGGTAGCAGACCAGCTTTCTGAGGATTCTCAAACAGATAAACAG CTTGAGGAAAAGATTGATTTACCAATTGGAAAAAAACATGTTTTTTCTCTTGCGGACTAT ACTTATAAGGTAGAAAATCCTGACGTTGCTTCAGTCAAAAATGGAATTTTAGAACCTCTT AAGGAAGGGACAACCAATGTCATTGTCAGTAAAGATGGCAAGGAAGTGAAAAAGATTCCT TTGAAGATTCTGGCCTCTGTTAAGGATGCATACACAGACCGTTTGGATGACTGGAATGGC ATCATCGCTGGGAATCAATACTATGATTCTAAAAATGAACAGATGGCCAAATTAAACCAG GAATTGGAAGGAAAGGTAGCTGATAGCCTATCCAGTATTTCAAGTCAGGCGGACCGCACC TATTTGTGGGAAAAATTTTCAAATTATAAAACGTCTGCAAATCTGACTGCCACTTATCGG AAATTGGAGGAGATGGCCAAGCAAGTGACCAATCCTTCTTCTCGTTATTATCAAGATGAA ACTGTCGTTCGAACAGTCAGGGATTCCATGGAATGGATGCATAAACATGTCTACAATAGT GAAAAGAGCATTGTTGGGAACTGGTGGGATTATGAAATCGGTACACCTCGTGCCATCAAC AATACCTTGTCTCTGATGAAAGAATACTTCTCTGATGAGGAAATTAAAAAATATACAGAT GTGATTGAAAAATTTGTACCAGATCCCGAACATTTCCGAAAGACGACTGATAACCCATTC AAGGCTCTAGGTGGAAACTTAGTTGATATGGGAAGGGTAAAAGTAATAGCTGGTTTACTG CGTAAGGATGATCAAGAAATTTCTTCTACCATTCGCTCGATTGAGCAAGTGTTCAAGTTG GTAGACCAAGGTGAAGGTTTTTATCAAGATGGATCCTATATCGACCACACCAATGTTGCC TATACGGGTGCTTATGGGAATGTTTTGATTGATGGCCTGTCTCAACTGTTGCCAGTCATT CAAAAGACCAAGAATCCAATCGATAAAGATAAAATGCAAACCATGTACCACTGGATTGAT AAATCGTTTGCTCCTTTGCTGGTGAATGGAGAGTTGATGGATATGAGTCGTGGACGCTCG ATCAGTCGTGCAAATAGCGAGGGGCACGTGGCCGCAGTAGAAGTACTAAGAGGGATTCAC CGAATAGCGGATATGTCTGAAGGAGAAACCAAACAATGTTTGCAGAGTCTTGTGAAGACC ATTGTTCAATCGGATAGTTATTATGATGTCTTTAAGAATTTGAAGACTTATAAGGATATC AGTTTGATGCAATCCTTGTTAAGTGATGCAGGAGTCGCAAGTGTTCCAAGACCAAGTTAC CTATCTGCCTTTAACAAGATGGATAAAACAGCCATGTACAATGCAGAGAAAGGGTTTGGA TTTGGCTTGTCACTCTTTTCCAGTCGTACCTTGAATTACGAACACATGAACAAGGAAAAT AAACGTGGTTGGTATACGAGTGATGGGATGTTCTATCTTTACAATGGCGATTTGAGTCAC TATAGCGATGGCTACTGGCCAACAGTTAATCCATATAAGATGCCTGGTACAACAGAGACG GATGCTAAGAGAGCGGATAGCGATACAGGTAAAGTTTTACCGTCTGCTTTCGTTGGAACG AGCAAACTAGATGATGCCAATGCGACAGCAACCATGGATTTCACCAACTGGAATCAAACA TTGACTGCTCATAAGAGCTGGTTTATGCTAAAGGATAAGATCGCCTTTTTAGGAAGCAAT ATCCAAAACACTTCAACAGATACTGCTGCAACTACAATTGACCAGAGAAAACTGGAATCA GGTAATCCATATAAAGTCTATGTCAATGATAAAGAAGCCTCCCTTACAGAACAAGAAAAG GATTATCCTGAAACCCAAAGTGTCTTTTTAGAATCGTTCGATTCGAAAAAGAATATTGGT TACTTTTTCTTTAAGAAGAGTTCAATCAGTATGAGTAAGGCTTTGCAAAAGGGAGCCTGG AAGGATATCAATGAAGGACAGTCAGACAAGGAAGTTGAAAATGAATTTCTTACGATTAGT CAGGCTCATAAGCAAAATAGAGATTCTTATGGCTATATGCTCATTCCTAACGTGGATCGT GCCACCTTCAATCAAATGATAAAAGAGTTAGAAAGTAGCCTCATCGAAAATAACGAAACC CTTCAGTCTGTTTATGATGCTAAACAAGGAGTTTGGGGCATTGTGAAATATGATGATTCT GTCTCTACTATTTCCAACCAATTCCAAGTTTTGAAACGTGGAGTCTATACCATTCGAAAA GAAGGGGATGAATATAAGATTGCCTACTATAATCCTGAAACCCAGGAATCAGCTCCAGAT CAGGAAGTCTTTAAAAAGCTAGAGCAAGCAGCTCAGCCACAAGTACAGAATTCAAAAGAA AAGGAAAAATCTGAAGAGGAAAAGAACCATTCGGATCAAAAGAATCTCCCTCAGACAGGA GAAGGTCAGTCAATCTTGGCAAGTCTAGGGTTCTTGCTACTTGGGGCATTTTATCTATTC CGTAGAGGAAAGAACAACTAA PF02018 CBM_4_9 PF00746 Gram_pos_anchor PF02278 Lyase_8 PF02884 Lyase_8_C PF08124 Lyase_8_N component cell surface component cell component extracellular region function carbon-oxygen lyase activity, acting on polysaccharides function catalytic activity function lyase activity function carbon-oxygen lyase activity "
drug:(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETICACID	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Alpha Amino Acids and Derivatives Phenol Ethers Alkyl Aryl Ethers Fluorobenzenes Aryl Fluorides Oxolanes Tetrahydrofurans Enolates Polyamines Secondary Amines Carboxylic Acids Carboxamidines Organofluorides phenol ether alkyl aryl ether fluorobenzene aryl fluoride aryl halide tetrahydrofuran oxolane enolate amidine polyamine secondary amine ether carboxylic acid amidine carboxylic acid derivative carboxylic acid amine organonitrogen compound organofluoride organohalogen logP 2.01 ALOGPS logS -4.2 ALOGPS Water Solubility 2.96e-02 g/l ALOGPS logP 0.22 ChemAxon IUPAC Name (2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yloxy]phenyl}acetic acid ChemAxon Traditional IUPAC Name (R)-[(4-carbamimidoylphenyl)amino]({5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yloxy]phenyl})acetic acid ChemAxon Molecular Weight 417.4308 ChemAxon Monoisotopic Weight 417.169999098 ChemAxon SMILES CCOC1=CC([C@@H](NC2=CC=C(C=C2)C(N)=N)C(O)=O)=C(F)C(O[C@@H]2CCOC2)=C1 ChemAxon Molecular Formula C21H24FN3O5 ChemAxon InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1 ChemAxon InChIKey InChIKey=PGYOHIAQCFZQDK-AUUYWEPGSA-N ChemAxon Polar Surface Area (PSA) 126.89 ChemAxon Refractivity 119.87 ChemAxon Polarizability 41.82 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.78 ChemAxon pKa (strongest basic) 12.52 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 6852220 PubChem Substance 46505729 BindingDB 13590 PDB 346 BE0000333 Coagulation factor VII Human unknown Coagulation factor VII Involved in calcium ion binding Initiates the extrinsic pathway of blood coagulation. Serine protease that circulates in the blood in a zymogen form. Factor VII is converted to factor VIIa by factor Xa, factor XIIa, factor IXa, or thrombin by minor proteolysis. In the presence of tissue factor and calcium ions, factor VIIa then converts factor X to factor Xa by limited proteolysis. Factor VIIa will also convert factor IX to factor IXa in the presence of tissue factor and calcium F7 13q34 Cytoplasmic None 7.23 51594.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3544 GenAtlas F7 GeneCards F7 GenBank Gene Database M13232 GenBank Protein Database 182801 UniProtKB P08709 UniProt Accession FA7_HUMAN Coagulation factor VII precursor EC 3.4.21.21 Eptacog alfa Proconvertin Serum prothrombin conversion accelerator SPCA >Coagulation factor VII precursor MVSQALRLLCLLLGLQGCLAAGGVAKASGGETRDMPWKPGPHRVFVTQEEAHGVLHRRRR ANAFLEELRPGSLERECKEEQCSFEEAREIFKDAERTKLFWISYSDGDQCASSPCQNGGS CKDQLQSYICFCLPAFEGRNCETHKDDQLICVNENGGCEQYCSDHTGTKRSCRCHEGYSL LADGVSCTPTVEYPCGKIPILEKRNASKPQGRIVGGKVCPKGECPWQVLLLVNGAQLCGG TLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTN HDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVL NVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTG IVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP >1401 bp ATGGTCTCCCAGGCCCTCAGGCTCCTCTGCCTTCTGCTTGGGCTTCAGGGCTGCCTGGCT GCAGGCGGGGTCGCTAAGGCCTCAGGAGGAGAAACACGGGACATGCCGTGGAAGCCGGGG CCTCACAGAGTCTTCGTAACCCAGGAGGAAGCCCACGGCGTCCTGCACCGGCGCCGGCGC GCCAACGCGTTCCTGGAGGAGCTGCGGCCGGGCTCCCTGGAGAGGGAGTGCAAGGAGGAG CAGTGCTCCTTCGAGGAGGCCCGGGAGATCTTCAAGGACGCGGAGAGGACGAAGCTGTTC TGGATTTCTTACAGTGATGGGGACCAGTGTGCCTCAAGTCCATGCCAGAATGGGGGCTCC TGCAAGGACCAGCTCCAGTCCTATATCTGCTTCTGCCTCCCTGCCTTCGAGGGCCGGAAC TGTGAGACGCACAAGGATGACCAGCTGATCTGTGTGAACGAGAACGGCGGCTGTGAGCAG TACTGCAGTGACCACACGGGCACCAAGCGCTCCTGTCGGTGCCACGAGGGGTACTCTCTG CTGGCAGACGGGGTGTCCTGCACACCCACAGTTGAATATCCATGTGGAAAAATACCTATT CTAGAAAAAAGAAATGCCAGCAAACCCCAAGGCCGAATTGTGGGGGGCAAGGTGTGCCCC AAAGGGGAGTGTCCATGGCAGGTCCTGTTGTTGGTGAATGGAGCTCAGTTGTGTGGGGGG ACCCTGATCAACACCATCTGGGTGGTCTCCGCGGCCCACTGTTTCGACAAAATCAAGAAC TGGAGGAACCTGATCGCGGTGCTGGGCGAGCACGACCTCAGCGAGCACGACGGGGATGAG CAGAGCCGGCGGGTGGCGCAGGTCATCATCCCCAGCACGTACGTCCCGGGCACCACCAAC CACGACATCGCGCTGCTCCGCCTGCACCAGCCCGTGGTCCTCACTGACCATGTGGTGCCC CTCTGCCTGCCCGAACGGACGTTCTCTGAGAGGACGCTGGCCTTCGTGCGCTTCTCATTG GTCAGCGGCTGGGGCCAGCTGCTGGACCGTGGCGCCACGGCCCTGGAGCTCATGGTGCTC AACGTGCCCCGGCTGATGACCCAGGACTGCCTGCAGCAGTCACGGAAGGTGGGAGACTCC CCAAATATCACGGAGTACATGTTCTGTGCCGGCTACTCGGATGGCAGCAAGGACTCCTGC AAGGGGGACAGTGGAGGCCCACATGCCACCCACTACCGGGGCACGTGGTACCTGACGGGC ATCGTCAGCTGGGGCCAGGGCTGCGCAACCGTGGGCCACTTTGGGGTGTACACCAGGGTC TCCCAGTACATCGAGTGGCTGCAAAAGCTCATGCGCTCAGAGCCACGCCCAGGAGTCCTC CTGCGAGCCCCATTTCCCTAG PF00008 EGF PF00594 Gla PF00089 Trypsin component extracellular region function endopeptidase activity function ion binding function serine-type endopeptidase activity function cation binding function binding function catalytic activity function calcium ion binding function hydrolase activity function peptidase activity process macromolecule metabolism process proteolysis process protein metabolism process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis process blood coagulation process metabolism "
drug:(2R)-1-(2,6-dimethylphenoxy)propan-2-amine	" experimental This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Toluenes Alkyl Aryl Ethers Polyamines Monoalkylamines alkyl aryl ether toluene polyamine ether amine primary amine primary aliphatic amine organonitrogen compound logP 2.17 ALOGPS logS -2.5 ALOGPS Water Solubility 5.38e-01 g/l ALOGPS logP 2.46 ChemAxon IUPAC Name 2-[(2R)-2-aminopropoxy]-1,3-dimethylbenzene ChemAxon Traditional IUPAC Name mexiletine ChemAxon Molecular Weight 179.2588 ChemAxon Monoisotopic Weight 179.131014171 ChemAxon SMILES [H][C@](C)(N)COC1=C(C)C=CC=C1C ChemAxon Molecular Formula C11H17NO ChemAxon InChI InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1 ChemAxon InChIKey InChIKey=VLPIATFUUWWMKC-SNVBAGLBSA-N ChemAxon Polar Surface Area (PSA) 35.25 ChemAxon Refractivity 54.97 ChemAxon Polarizability 21.16 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.52 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 180621 PubChem Substance 99443600 ChemSpider 157171 PDB 505 BE0000895 Urokinase-type plasminogen activator Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Urokinase-type plasminogen activator Involved in chemotaxis and signal transduction activity Specifically cleave the zymogen plasminogen to form the active enzyme plasmin PLAU 10q24 Secreted protein None 8.48 48526.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9052 GenAtlas PLAU GeneCards PLAU GenBank Gene Database X02419 GenBank Protein Database 1834524 UniProtKB P00749 UniProt Accession UROK_HUMAN EC 3.4.21.73 U-plasminogen activator uPA Urokinase-type plasminogen activator precursor >Urokinase-type plasminogen activator precursor MRALLARLLLCVLVVSDSKGSNELHQVPSNCDCLNGGTCVSNKYFSNIHWCNCPKKFGGQ HCEIDKSKTCYEGNGHFYRGKASTDTMGRPCLPWNSATVLQQTYHAHRSDALQLGLGKHN YCRNPDNRRRPWCYVQVGLKPLVQECMVHDCADGKKPSSPPEELKFQCGQKTLRPRFKII GGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLG RSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICL PSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKML CAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIR SHTKEENGLAL >1296 bp ATGAGAGCCCTGCTGGCGCGCCTGCTTCTCTGCGTCCTGGTCGTGAGCGACTCCAAAGGC AGCAATGAACTTCATCAAGTTCCATCGAACTGTGACTGTCTAAATGGAGGAACATGTGTG TCCAACAAGTACTTCTCCAACATTCACTGGTGCAACTGCCCAAAGAAATTCGGAGGGCAG CACTGTGAAATAGATAAGTCAAAAACCTGCTATGAGGGGAATGGTCACTTTTACCGAGGA AAGGCCAGCACTGACACCATGGGCCGGCCCTGCCTGCCCTGGAACTCTGCCACTGTCCTT CAGCAAACGTACCATGCCCACAGATCTGATGCTCTTCAGCTGGGCCTGGGGAAACATAAT TACTGCAGGAACCCAGACAACCGGAGGCGACCCTGGTGCTATGTGCAGGTGGGCCTAAAG CCGCTTGTCCAAGAGTGCATGGTGCATGACTGCGCAGATGGAAAAAAGCCCTCCTCTCCT CCAGAAGAATTAAAATTTCAGTGTGGCCAAAAGACTCTGAGGCCCCGCTTTAAGATTATT GGGGGAGAATTCACCACCATCGAGAACCAGCCCTGGTTTGCGGCCATCTACAGGAGGCAC CGGGGGGGCTCTGTCACCTACGTGTGTGGAGGCAGCCTCATGAGCCCTTGCTGGGTGATC AGCGCCACACACTGCTTCATTGATTACCCAAAGAAGGAGGACTACATCGTCTACCTGGGT CGCTCAAGGCTTAACTCCAACACGCAAGGGGAGATGAAGTTTGAGGTGGAAAACCTCATC CTACACAAGGACTACAGCGCTGACACGCTTGCTCACCACAACGACATTGCCTTGCTGAAG ATCCGTTCCAAGGAGGGCAGGTGTGCGCAGCCATCCCGGACTATACAGACCATCTGCCTG CCCTCGATGTATAACGATCCCCAGTTTGGCACAAGCTGTGAGATCACTGGCTTTGGAAAA GAGAATTCTACCGACTATCTCTATCCGGAGCAGCTGAAAATGACTGTTGTGAAGCTGATT TCCCACCGGGAGTGTCAGCAGCCCCACTACTACGGCTCTGAAGTCACCACCAAAATGCTG TGTGCTGCTGACCCACAGTGGAAAACAGATTCCTGCCAGGGAGACTCAGGGGGACCCCTC GTCTGTTCCCTCCAAGGCCGCATGACTTTGACTGGAATTGTGAGCTGGGGCCGTGGATGT GCCCTGAAGGACAAGCCAGGCGTCTACACGAGAGTCTCACACTTCTTACCCTGGATCCGC AGTCACACCAAGGAAGAGAATGGCCTGGCCCTCTGA PF00051 Kringle PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL	" experimental This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Alkyl Aryl Ethers Fluorobenzenes Aminopyrimidines and Derivatives Aryl Fluorides Tertiary Amines Secondary Alcohols Polyamines Secondary Amines Alkyl Fluorides Organofluorides alkyl aryl ether aminopyrimidine fluorobenzene pyrimidine aryl fluoride aryl halide secondary alcohol tertiary amine polyamine ether secondary amine organofluoride organohalogen amine alcohol alkyl halide alkyl fluoride organonitrogen compound logP 3.73 ALOGPS logS -4.3 ALOGPS Water Solubility 2.55e-02 g/l ALOGPS logP 4.37 ChemAxon IUPAC Name 4-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine ChemAxon Traditional IUPAC Name 4-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine ChemAxon Molecular Weight 465.4439 ChemAxon Monoisotopic Weight 465.178787825 ChemAxon SMILES [H][C@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC(=C3)C(F)(F)F)=C2)C=C1)CN(C)C ChemAxon Molecular Formula C22H23F4N5O2 ChemAxon InChI InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1 ChemAxon InChIKey InChIKey=OSCWQKTUILTARV-MRXNPFEDSA-N ChemAxon Polar Surface Area (PSA) 82.54 ChemAxon Refractivity 116.96 ChemAxon Polarizability 45.07 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.22 ChemAxon pKa (strongest basic) 8.7 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 448994 PubChem Substance 99443525 ChemSpider 395634 PDB 3FP BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine	" experimental This compound belongs to the phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Phenylpiperazines Organic Compounds Heterocyclic Compounds Piperazines Phenylpiperazines Benzenesulfonamides Cumenes Nitrobenzenes Diazinanes Sulfonyls Sulfonamides Nitronic Acids Nitro Compounds Tertiary Amines Polyamines Organic Oxoazanium Compounds benzenesulfonamide cumene nitrobenzene 1,4-diazinane benzene sulfonyl sulfonamide sulfonic acid derivative nitro compound tertiary amine nitronic acid organic oxoazanium polyamine organonitrogen compound amine logP 4.05 ALOGPS logS -4.7 ALOGPS Water Solubility 7.84e-03 g/l ALOGPS logP 4.67 ChemAxon IUPAC Name (2R)-1-[(4-tert-butylbenzene)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine ChemAxon Traditional IUPAC Name (2R)-1-(4-tert-butylbenzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine ChemAxon Molecular Weight 417.522 ChemAxon Monoisotopic Weight 417.172227057 ChemAxon SMILES [H][C@@]1(C)CN(CCN1S(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)[N+]([O-])=O ChemAxon Molecular Formula C21H27N3O4S ChemAxon InChI InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1 ChemAxon InChIKey InChIKey=SOFGQQQVQZQJFS-MRXNPFEDSA-N ChemAxon Polar Surface Area (PSA) 86.44 ChemAxon Refractivity 114.97 ChemAxon Polarizability 44.68 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -1.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24812720 PubChem Substance 99443520 ChemSpider 23315644 PDB 3CZ BE0000329 Corticosteroid 11-beta-dehydrogenase isozyme 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Corticosteroid 11-beta-dehydrogenase isozyme 1 Lipid transport and metabolism Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7- ketocholesterol to 7-beta-hydroxycholesterol HSD11B1 1q32-q41 Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass type II membrane protein 7-23 8.77 32270.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5208 GenAtlas HSD11B1 GeneCards HSD11B1 GenBank Gene Database M76665 GenBank Protein Database 179475 UniProtKB P28845 UniProt Accession DHI1_HUMAN 11-beta-HSD1 11-beta-hydroxysteroid dehydrogenase 1 11-DH EC 1.1.1.146 >Corticosteroid 11-beta-dehydrogenase isozyme 1 AFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHV VVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHI TNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVA AYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEEC ALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK >879 bp ATGGCTTTTATGAAAAAATATCTCCTCCCCATTCTGGGGCTCTTCATGGCCTACTACTAC TATTCTGCAAACGAGGAATTCAGACCAGAGATGCTCCAAGGAAAGAAAGTGATTGTCACA GGGGCCAGCAAAGGGATCGGAAGAGAGATGGCTTATCATCTGGCGAAGATGGGAGCCCAT GTGGTGGTGACAGCGAGGTCAAAAGAAACTCTACAGAAGGTGGTATCCCACTGCCTGGAG CTTGGAGCAGCCTCAGCACACTACATTGCTGGCACCATGGAAGACATGACCTTCGCAGAG CAATTTGTTGCCCAAGCAGGAAAGCTCATGGGAGGACTAGACATGCTCATTCTCAACCAC ATCACCAACACTTCTTTGAATCTTTTTCATGATGATATTCACCATGTGCGCAAAAGCATG GAAGTCAACTTCCTCAGTTACGTGGTCCTGACTGTAGCTGCCTTGCCCATGCTGAAGCAG AGCAATGGAAGCATTGTTGTCGTCTCCTCTCTGGCTGGGAAAGTGGCTTATCCAATGGTT GCTGCCTATTCTGCAAGCAAGTTTGCTTTGGATGGGTTCTTCTCCTCCATCAGAAAGGAA TATTCAGTGTCCAGGGTCAATGTATCAATCACTCTCTGTGTTCTTGGCCTCATAGACACA GAAACAGCCATGAAGGCAGTTTCTGGGATAGTCCATATGCAAGCAGCTCCAAAGGAGGAA TGTGCCCTGGAGATCATCAAAGGGGGAGCTCTGCGCCAAGAAGAAGTGTATTATGACAGC TCACTCTGGACCACTCTTCTGATCAGAAATCCATGCAGGAAGATCCTGGAATTTCTCTAC TCAACGAGCTATAATATGGACAGATTCATAAACAAGTAG PF00106 adh_short function catalytic activity function oxidoreductase activity process physiological process process metabolism "
drug:(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL	" experimental This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic Compounds Phenylpropanoids and Polyketides Stilbenes Phenylpyrroles Pyrrolopyrimidines Aminopyrimidines and Derivatives Benzene and Substituted Derivatives Secondary Alcohols 1,2-Aminoalcohols Polyamines Secondary Amines 3-phenylpyrrole 2-phenylpyrrole pyrrolopyrimidine aminopyrimidine substituted pyrrole pyrimidine benzene pyrrole 1,2-aminoalcohol secondary alcohol secondary amine polyamine amine alcohol organonitrogen compound logP 3.93 ALOGPS logS -4.7 ALOGPS Water Solubility 7.44e-03 g/l ALOGPS logP 3.52 ChemAxon IUPAC Name (2R)-1-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propan-2-ol ChemAxon Traditional IUPAC Name (2R)-1-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propan-2-ol ChemAxon Molecular Weight 344.4097 ChemAxon Monoisotopic Weight 344.163711282 ChemAxon SMILES [H][C@](C)(O)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1 ChemAxon Molecular Formula C21H20N4O ChemAxon InChI InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1 ChemAxon InChIKey InChIKey=VBASHTSSQNDDAS-CQSZACIVSA-N ChemAxon Polar Surface Area (PSA) 73.83 ChemAxon Refractivity 105.13 ChemAxon Polarizability 37.69 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.28 ChemAxon pKa (strongest basic) 7.07 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 4369434 PubChem Substance 99444118 ChemSpider 3571996 PDB DF1 BE0003382 Serine/threonine-protein kinase Chk1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase Chk1 Involved in protein kinase activity Required for checkpoint mediated cell cycle arrest in response to DNA damage or the presence of unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. Recognizes the substrate consensus sequence [R-X-X- S/T]. Binds to and phosphorylates CDC25A, CDC25B and CDC25C. Phosphorylation of CDC25A at 'Ser-178' and 'Thr-507' and phosphorylation of CDC25C at 'Ser-216' creates binding sites for 14-3-3 proteins which inhibit CDC25A and CDC25C. Phosphorylation of CDC25A at 'Ser-76', 'Ser-124', 'Ser-178', 'Ser-279' and 'Ser- 293' promotes proteolysis of CDC25A. Inhibition of CDC25 activity leads to increased inhibitory tyrosine phosphorylation of CDK- cyclin complexes and blocks cell cycle progression. Binds to and phosphorylates RAD51 at 'Thr-309', which may enhance the association of RAD51 with chromatin and promote DNA repair by homologous recombination. Binds to and phosphorylates TLK1 at 'Ser-743', which prevents the TLK1-dependent phosphorylation of the chromatin assembly factor ASF1A. This may affect chromatin assembly during S phase or DNA repair. May also phosphorylate multiple sites within the C-terminus of TP53, which promotes activation of TP53 by acetylation and enhances suppression of cellular proliferation CHEK1 11q24-q24 Nucleus. Cytoplasm None 8.38 54420.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1925 GenAtlas CHEK1 GenBank Gene Database AF016582 UniProtKB O14757 UniProt Accession CHK1_HUMAN EC 2.7.11.1 >Serine/threonine-protein kinase Chk1 MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINK MLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVY LHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLK RREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLA LLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDF SPVNSASSEENVKYSSSQPEPRTGLSLWDTSPSYIDKLVQGISFSQPTCPDHMLLNSQLL GTPGSSQNPWQRLVKRMTRFFTKLDADKSYQCLKETCEKLGYQWKKSCMNQVTISTTDRR NNKLIFKVNLLEMDDKILVDFRLSKGDGLEFKRHFLKIKGKLIDIVSSQKVWLPAT >1431 bp ATGGCAGTGCCCTTTGTGGAAGACTGGGACTTGGTGCAAACCCTGGGAGAAGGTGCCTAT GGAGAAGTTCAACTTGCTGTGAATAGAGTAACTGAAGAAGCAGTCGCAGTGAAGATTGTA GATATGAAGCGTGCCGTAGACTGTCCAGAAAATATTAAGAAAGAGATCTGTATCAATAAA ATGCTAAATCATGAAAATGTAGTAAAATTCTATGGTCACAGGAGAGAAGGCAATATCCAA TATTTATTTCTGGAGTACTGTAGTGGAGGAGAGCTTTTTGACAGAATAGAGCCAGACATA GGCATGCCTGAACCAGATGCTCAGAGATTCTTCCATCAACTCATGGCAGGGGTGGTTTAT CTGCATGGTATTGGAATAACTCACAGGGATATTAAACCAGAAAATCTTCTGTTGGATGAA AGGGATAACCTCAAAATCTCAGACTTTGGCTTGGCAACAGTATTTCGGTATAATAATCGT GAGCGTTTGTTGAACAAGATGTGTGGTACTTTACCATATGTTGCTCCAGAACTTCTGAAG AGAAGAGAATTTCATGCAGAACCAGTTGATGTTTGGTCCTGTGGAATAGTACTTACTGCA ATGCTCGCTGGAGAATTGCCATGGGACCAACCCAGTGACAGCTGTCAGGAGTATTCTGAC TGGAAAGAAAAAAAAACATACCTCAACCCTTGGAAAAAAATCGATTCTGCTCCTCTAGCT CTGCTGCATAAAATCTTAGTTGAGAATCCATCAGCAAGAATTACCATTCCAGACATCAAA AAAGATAGATGGTACAACAAACCCCTCAAGAAAGGGGCAAAAAGGCCCCGAGTCACTTCA GGTGGTGTGTCAGAGTCTCCCAGTGGATTTTCTAAGCACATTCAATCCAATTTGGACTTC TCTCCAGTAAACAGTGCTTCTAGTGAAGAAAATGTGAAGTACTCCAGTTCTCAGCCAGAA CCCCGCACAGGTCTTTCCTTATGGGATACCAGCCCCTCATACATTGATAAATTGGTACAA GGGATCAGCTTTTCCCAGCCCACATGTCCTGATCATATGCTTTTGAATAGTCAGTTACTT GGCACCCCAGGATCCTCACAGAACCCCTGGCAGCGGTTGGTCAAAAGAATGACACGATTC TTTACCAAATTGGATGCAGACAAATCTTATCAATGCCTGAAAGAGACTTGTGAGAAGTTG GGCTATCAATGGAAGAAAAGTTGTATGAATCAGGTTACTATATCAACAACTGATAGGAGA AACAATAAACTCATTTTCAAAGTGAATTTGTTAGAAATGGATGATAAAATATTGGTTGAC TTCCGGCTTTCTAAGGGTGATGGATTGGAGTTCAAGAGACACTTCCTGAAGATTAAAGGG AAGCTGATTGATATTGTGAGCAGCCAGAAGGTTTGGCTTCCTGCCACATGA PF00069 Pkinase function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification "
drug:(2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL	" experimental This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Dichlorobenzenes Aminopyrimidines and Derivatives Alkyl Aryl Ethers Aryl Chlorides Tertiary Amines Secondary Alcohols Polyamines Secondary Amines Organochlorides alkyl aryl ether aminopyrimidine chlorobenzene aryl chloride aryl halide pyrimidine secondary alcohol tertiary amine polyamine secondary amine ether amine organochloride organohalogen alcohol organonitrogen compound logP 4.38 ALOGPS logS -4.3 ALOGPS Water Solubility 2.00e-02 g/l ALOGPS logP 4.64 ChemAxon IUPAC Name 4-N-(2,5-dichlorophenyl)-2-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine ChemAxon Traditional IUPAC Name 4-N-(2,5-dichlorophenyl)-2-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine ChemAxon Molecular Weight 448.346 ChemAxon Monoisotopic Weight 447.122880419 ChemAxon SMILES [H][C@](O)(COC1=CC=C(NC2=NC(NC3=C(Cl)C=CC(Cl)=C3)=CC=N2)C=C1)CN(C)C ChemAxon Molecular Formula C21H23Cl2N5O2 ChemAxon InChI InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1 ChemAxon InChIKey InChIKey=GNLAGGCSJGJECE-MRXNPFEDSA-N ChemAxon Polar Surface Area (PSA) 82.54 ChemAxon Refractivity 120.01 ChemAxon Polarizability 47.32 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.61 ChemAxon pKa (strongest basic) 8.7 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 445952 PubChem Substance 99444221 ChemSpider 393432 PDB FAL BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL	" experimental This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Alkyl Aryl Ethers Fluorobenzenes Aminopyrimidines and Derivatives Aryl Fluorides Tertiary Amines Secondary Alcohols Polyamines Secondary Amines Organofluorides alkyl aryl ether aminopyrimidine fluorobenzene aryl fluoride aryl halide pyrimidine secondary alcohol tertiary amine polyamine secondary amine ether amine organofluoride organohalogen alcohol organonitrogen compound logP 3.45 ALOGPS logS -4.1 ALOGPS Water Solubility 3.61e-02 g/l ALOGPS logP 3.63 ChemAxon IUPAC Name 4-N-(2,6-difluorophenyl)-6-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-4,6-diamine ChemAxon Traditional IUPAC Name 4-N-(2,6-difluorophenyl)-6-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-4,6-diamine ChemAxon Molecular Weight 415.4364 ChemAxon Monoisotopic Weight 415.181981415 ChemAxon SMILES [H][C@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC=C3F)=C2)C=C1)CN(C)C ChemAxon Molecular Formula C21H23F2N5O2 ChemAxon InChI InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1 ChemAxon InChIKey InChIKey=ZVSBKYYVBCKDBO-OAHLLOKOSA-N ChemAxon Polar Surface Area (PSA) 82.54 ChemAxon Refractivity 111.2 ChemAxon Polarizability 42.83 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.33 ChemAxon pKa (strongest basic) 8.7 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 445951 PubChem Substance 99444232 ChemSpider 393431 PDB FCP BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL	" experimental This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Alkyl Aryl Ethers Halopyrimidines Aminopyrimidines and Derivatives Aryl Bromides Tertiary Amines Secondary Alcohols Polyamines Secondary Amines Organobromides alkyl aryl ether aminopyrimidine halopyrimidine aryl bromide aryl halide pyrimidine secondary alcohol tertiary amine polyamine secondary amine ether amine organobromide organohalogen alcohol organonitrogen compound logP 3.83 ALOGPS logS -4.1 ALOGPS Water Solubility 3.50e-02 g/l ALOGPS logP 4.2 ChemAxon IUPAC Name 5-bromo-2-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine ChemAxon Traditional IUPAC Name 5-bromo-2-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine ChemAxon Molecular Weight 458.352 ChemAxon Monoisotopic Weight 457.111337684 ChemAxon SMILES [H][C@](O)(COC1=CC=C(NC2=NC(NC3=CC=CC=C3)=C(Br)C=N2)C=C1)CN(C)C ChemAxon Molecular Formula C21H24BrN5O2 ChemAxon InChI InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m1/s1 ChemAxon InChIKey InChIKey=MEIJADBULOETOV-QGZVFWFLSA-N ChemAxon Polar Surface Area (PSA) 82.54 ChemAxon Refractivity 118.02 ChemAxon Polarizability 46.26 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.63 ChemAxon pKa (strongest basic) 8.7 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 445957 PubChem Substance 99443975 ChemSpider 393437 PDB BYP BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE	" experimental This compound belongs to the diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Diphenylmethanes Organic Compounds Benzenoids Benzene and Substituted Derivatives Diphenylmethanes Phenylpropylamines Chlorobenzenes Aryl Chlorides Polyamines Monoalkylamines Organochlorides phenylpropylamine chlorobenzene aryl chloride aryl halide polyamine organochloride primary amine organohalogen primary aliphatic amine amine organonitrogen compound logP 3.74 ALOGPS logS -4.2 ALOGPS Water Solubility 1.63e-02 g/l ALOGPS logP 3.49 ChemAxon IUPAC Name (2R)-2-(4-chlorophenyl)-2-phenylethan-1-amine ChemAxon Traditional IUPAC Name (2R)-2-(4-chlorophenyl)-2-phenylethanamine ChemAxon Molecular Weight 231.721 ChemAxon Monoisotopic Weight 231.08147716 ChemAxon SMILES [H][C@@](CN)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 ChemAxon Molecular Formula C14H14ClN ChemAxon InChI InChI=1S/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/t14-/m1/s1 ChemAxon InChIKey InChIKey=PNKKPFLBOWGVSF-CQSZACIVSA-N ChemAxon Polar Surface Area (PSA) 26.02 ChemAxon Refractivity 68.66 ChemAxon Polarizability 25.29 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.7 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16122635 PubChem Substance 99444331 ChemSpider 17279548 PDB GVQ BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003762 cAMP-dependent protein kinase inhibitor alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase inhibitor alpha Involved in cAMP-dependent protein kinase inhibitor act Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains PKIA 8q21.12 None 4.18 7988.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9017 GeneCards PKIA GenBank Gene Database S76965 GenBank Protein Database 243494 UniProtKB P61925 UniProt Accession IPKA_HUMAN cAMP-dependent protein kinase inhibitor, muscle/brain isoform PKI-alpha >cAMP-dependent protein kinase inhibitor alpha MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKTEGEEDAQRSS TEQSGEAQGEAAKSES >231 bp ATGACTGATGTGGAAACTACATATGCAGATTTTATTGCTTCAGGAAGAACAGGTAGAAGA AATGCAATACATGATATCCTGGTTTCCTCTGCAAGTGGCAACAGCAATGAATTAGCCTTG AAATTAGCAGGTCTTGATATCAACAAGACAGAAGGTGAAGAAGATGCACAACGAAGTTCT ACAGAACAAAGTGGGGAAGCCCAGGGAGAAGCAGCAAAATCTGAAAGCTAA PF02827 PKI function enzyme regulator activity function enzyme inhibitor activity function kinase inhibitor activity function protein kinase inhibitor activity function cAMP-dependent protein kinase inhibitor activity process regulation of kinase activity process regulation of protein kinase activity process negative regulation of protein kinase activity process regulation of biological process process regulation of enzyme activity process regulation of transferase activity "
drug:(2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE	" experimental This compound belongs to the diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Diphenylmethanes Organic Compounds Benzenoids Benzene and Substituted Derivatives Diphenylmethanes Phenylpyrazoles Aromatic Monoterpenes Phenylpropylamines Chlorobenzenes Aryl Chlorides Polyamines Monoalkylamines Organochlorides phenylpyrazole aromatic monoterpene p-cymene monoterpene phenylpropylamine chlorobenzene aryl halide aryl chloride pyrazole azole polyamine organochloride amine organohalogen primary amine primary aliphatic amine organonitrogen compound logP 3.74 ALOGPS logS -5 ALOGPS Water Solubility 3.14e-03 g/l ALOGPS logP 3.44 ChemAxon IUPAC Name (2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethan-1-amine ChemAxon Traditional IUPAC Name (2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine ChemAxon Molecular Weight 297.782 ChemAxon Monoisotopic Weight 297.103275234 ChemAxon SMILES [H][C@](CN)(C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C1=CNN=C1 ChemAxon Molecular Formula C17H16ClN3 ChemAxon InChI InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1 ChemAxon InChIKey InChIKey=HWVGILTYGZFGLR-QGZVFWFLSA-N ChemAxon Polar Surface Area (PSA) 54.7 ChemAxon Refractivity 87.48 ChemAxon Polarizability 32.23 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.63 ChemAxon pKa (strongest basic) 9.68 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 15602983 PubChem Substance 99444328 ChemSpider 13078464 PDB GVN BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003762 cAMP-dependent protein kinase inhibitor alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase inhibitor alpha Involved in cAMP-dependent protein kinase inhibitor act Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains PKIA 8q21.12 None 4.18 7988.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9017 GeneCards PKIA GenBank Gene Database S76965 GenBank Protein Database 243494 UniProtKB P61925 UniProt Accession IPKA_HUMAN cAMP-dependent protein kinase inhibitor, muscle/brain isoform PKI-alpha >cAMP-dependent protein kinase inhibitor alpha MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKTEGEEDAQRSS TEQSGEAQGEAAKSES >231 bp ATGACTGATGTGGAAACTACATATGCAGATTTTATTGCTTCAGGAAGAACAGGTAGAAGA AATGCAATACATGATATCCTGGTTTCCTCTGCAAGTGGCAACAGCAATGAATTAGCCTTG AAATTAGCAGGTCTTGATATCAACAAGACAGAAGGTGAAGAAGATGCACAACGAAGTTCT ACAGAACAAAGTGGGGAAGCCCAGGGAGAAGCAGCAAAATCTGAAAGCTAA PF02827 PKI function enzyme regulator activity function enzyme inhibitor activity function kinase inhibitor activity function protein kinase inhibitor activity function cAMP-dependent protein kinase inhibitor activity process regulation of kinase activity process regulation of protein kinase activity process negative regulation of protein kinase activity process regulation of biological process process regulation of enzyme activity process regulation of transferase activity "
drug:(2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE	" experimental This compound belongs to the morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively. Morpholines Organic Compounds Heterocyclic Compounds Oxazinanes Morpholines Aryl Chlorides Pyrrolidones Thiophenes Sulfonyls Sulfonamides Tertiary Carboxylic Acid Amides Tertiary Amines Lactams Carboxylic Acids Ethers Enolates Polyamines Organochlorides sulfonic acid derivative sulfonyl tertiary carboxylic acid amide pyrrolidine thiophene sulfonamide tertiary amine lactam carboxamide group carboxylic acid derivative carboxylic acid polyamine ether enolate organohalogen organochloride amine organonitrogen compound logP 0.87 ALOGPS logS -3.8 ALOGPS Water Solubility 8.04e-02 g/l ALOGPS logP 0.69 ChemAxon IUPAC Name (1E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide ChemAxon Traditional IUPAC Name (1E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide ChemAxon Molecular Weight 461.983 ChemAxon Monoisotopic Weight 461.08458998 ChemAxon SMILES C\C(=C/S(=O)(=O)N[C@@]1([H])CCN([C@](C)([H])C(=O)N2CCOCC2)C1=O)C1=CC=C(Cl)S1 ChemAxon Molecular Formula C18H24ClN3O5S2 ChemAxon InChI InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1 ChemAxon InChIKey InChIKey=YMJHMJLNQLVUAV-GHYUOPHCSA-N ChemAxon Polar Surface Area (PSA) 96.02 ChemAxon Refractivity 109.64 ChemAxon Polarizability 46.39 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 9.05 ChemAxon pKa (strongest basic) -3.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10095865 PubChem Substance 99443682 ChemSpider 8271400 PDB 701 BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis BE0000216 Coagulation factor X Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Coagulation factor X Involved in calcium ion binding Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting F10 13q34 Cytoplasmic 7-26 5.74 54732.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3528 GenAtlas F10 GeneCards F10 GenBank Gene Database K03194 GenBank Protein Database 182841 UniProtKB P00742 UniProt Accession FA10_HUMAN Coagulation factor X precursor EC 3.4.21.6 Stuart factor Stuart- Prower factor >Coagulation factor X precursor MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEE TCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKN CELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERR KRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQE CKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGE AVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGI VSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSG GPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPE VITSSPLK >1433 bp CCTCCCTGGCTGGCCTCCTGCTGCTCGGGGAAAGTCTGTTCATCCGCAGGGAGCAGGCCA ACAACATCCTGGCGAGGGTCACGAGGGCCAATTCCTTTCTTGAAGAGATGAAGAAAGGAC ACCTCGAAAGAGAGTGCATGGAAGAGACCTGCTCATACGAAGAGGCCCGCGAGGTCTTTG AGGACAGCGACAAGACGAATGAATTCTGGAATAAATACAAAGATGGCGACCAGTGTGAGA CCAGTCCTTGCCAGAACCAGGGCAAATGTAAAGACGGCCTCGGGGAATACACCTGCACCT GTTTAGAAGGATTCGAAGGCAAAAACTGTGAATTATTCACACGGAAGCTCTGCAGCCTGG ACAACGGGGACTGTGACCAGTTCTGCCACGAGGAACAGAACTCTGTGGTGTGCTCCTGCG CCCGCGGGTACACCCTGGCTGACAACGGCAAGGCCTGCATTCCCACAGGGCCCTACCCCT GTGGGAAACAGACCCTGGAACGCAGGAAGAGGTCAGTGGCCCAGGCCACCAGCAGCAGCG GGGAGGCCCCTGACAGCATCACATGGAAGCCATATGATGCAGCCGACCTGGACCCCACCG AGAACCCCTTCGACCTGCTTGACTTCAACCAGACGCAGCCTGAGAGGGGCGACAACAACC TCACCAGGATCGTGGGAGGCCAGGAATGCAAGGACGGGGAGTGTCCCTGGCAGGCCCTGC TCATCAATGAGGAAAACGAGGGTTTCTGTGGTGGAACTATTCTGAGCGAGTTCTACATCC TAACGGCAGCCCACTGTCTCTACCAAGCCAAGAGATTCAAGGTGAGGGTAGGGGACCGGA ACACGGAGCAGGAGGAGGGCGGTGAGGCGGTGCACGAGGTGGAGGTGGTCATCAAGCACA ACCGGTTCACAAAGGAGACCTATGACTTCGACATCGCCGTGCTCCGGCTCAAGACCCCCA TCACCTTCCGCATGAACGTGGCGCCTGCCTGCCTCCCCGAGCGTGACTGGGCCGAGTCCA CGCTGATGACGCAGAAGACGGGGATTGTGAGCGGCTTCGGGCGCACCCACGAGAAGGGCC GGCAGTCCACCAGGCTCAAGATGCTGGAGGTGCCCTACGTGGACCGCAACAGCTGCAAGC TGTCCAGCAGCTTCATCATCACCCAGAACATGTTCTGTGCCGGCTACGACACCAAGCAGG AGGATGCCTGCCAGGGGGACAGCGGGGGCCCGCACGTCACCCGCTTCAAGGACACCTACT TCGTGACAGGCATCGTCAGCTGGGGAGAGAGCTGTGCCCGTAAGGGGAAGTACGGGATCT ACACCAAGGTCACCGCCTTCCTCAAGTGGATCGACAGGTCCATGAAAACCAGGGGCTTGC CCAAGGCCAAGAGCCATGCCCCGGAGGTCATAACGTCCTCTCCATTAAAGTGA PF00008 EGF PF00594 Gla PF00089 Trypsin component extracellular region function calcium ion binding function hydrolase activity function peptidase activity function endopeptidase activity function ion binding function serine-type endopeptidase activity function cation binding function binding function catalytic activity process metabolism process macromolecule metabolism process proteolysis process protein metabolism process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis process blood coagulation "
drug:(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium	" experimental This compound belongs to the benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Benzimidazoles Organic Compounds Heterocyclic Compounds Benzimidazoles Benzamides Benzoyl Derivatives Pyrrolidines Imidazoles Primary Carboxylic Acid Amides Dialkylamines Carboxylic Acids Polyamines Enolates benzoyl benzene pyrrolidine imidazole azole carboxamide group primary carboxylic acid amide secondary aliphatic amine carboxylic acid derivative secondary amine carboxylic acid enolate polyamine amine organonitrogen compound logP 1.1 ALOGPS logS -3 ALOGPS Water Solubility 2.75e-01 g/l ALOGPS logP 0.18 ChemAxon IUPAC Name 2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-7-carboxamide ChemAxon Traditional IUPAC Name 2-[(2R)-2-methylpyrrolidin-2-yl]-3H-1,3-benzodiazole-4-carboxamide ChemAxon Molecular Weight 244.2923 ChemAxon Monoisotopic Weight 244.132411154 ChemAxon SMILES C[C@@]1(CCCN1)C1=NC2=CC=CC(C(N)=O)=C2N1 ChemAxon Molecular Formula C13H16N4O ChemAxon InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1 ChemAxon InChIKey InChIKey=JNAHVYVRKWKWKQ-CYBMUJFWSA-N ChemAxon Polar Surface Area (PSA) 83.8 ChemAxon Refractivity 68.62 ChemAxon Polarizability 26.31 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 9.21 ChemAxon pKa (strongest basic) 8.97 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11960529 PubChem Substance 99443703 ChemSpider 10134775 PDB 78P BE0001717 Poly [ADP-ribose] polymerase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Poly [ADP-ribose] polymerase 1 Involved in DNA binding Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This modification follows DNA damages and appears as an obligatory step in a detection/signaling pathway leading to the reparation of DNA strand breaks PARP1 1q41-q42 Nucleus None 9.34 113085.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:270 GenAtlas PARP1 GeneCards PARP1 GenBank Gene Database X16674 GenBank Protein Database 1017423 UniProtKB P09874 UniProt Accession PARP1_HUMAN ADPRT EC 2.4.2.30 NAD(+) ADP-ribosyltransferase 1 PARP-1 Poly[ADP-ribose] synthetase 1 >Poly [ADP-ribose] polymerase 1 MAESSDKLYRVEYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPHWYHFSCFWKV GHSIRHPDVEVDGFSELRWDDQQKVKKTAEAGGVTGKGQDGIGSKAEKTLGDFAAEYAKS NRSTCKGCMEKIEKGQVRLSKKMVDPEKPQLGMIDRWYHPGCFVKNREELGFRPEYSASQ LKGFSLLATEDKEALKKQLPGVKSEGKRKGDEVDGVDEVAKKKSKKEKDKDSKLEKALKA QNDLIWNIKDELKKVCSTNDLKELLIFNKQQVPSGESAILDRVADGMVFGALLPCEECSG QLVFKSDAYYCTGDVTAWTKCMVKTQTPNRKEWVTPKEFREISYLKKLKVKKQDRIFPPE TSASVAATPPPSTASAPAAVNSSASADKPLSNMKILTLGKLSRNKDEVKAMIEKLGGKLT GTANKASLCISTKKEVEKMNKKMEEVKEANIRVVSEDFLQDVSASTKSLQELFLAHILSP WGAEVKAEPVEVVAPRGKSGAALSKKSKGQVKEEGINKSEKRMKLTLKGGAAVDPDSGLE HSAHVLEKGGKVFSATLGLVDIVKGTNSYYKLQLLEDDKENRYWIFRSWGRVGTVIGSNK LEQMPSKEDAIEHFMKLYEEKTGNAWHSKNFTKYPKKFYPLEIDYGQDEEAVKKLTVNPG TKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAV SQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRG GSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIE REGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADM VSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSA NISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTSLW >3045 bp ATGGCGGAGTCTTCGGATAAGCTCTATCGAGTCGAGTACGCCAAGAGCGGGCGCGCCTCT TGCAAGAAATGCAGCGAGAGCATCCCCAAGGACTCGCTCCGGATGGCCATCATGGTGCAG TCGCCCATGTTTGATGGAAAAGTCCCACACTGGTACCACTTCTCCTGCTTCTGGAAGGTG GGCCACTCCATCCGGCACCCTGACGTTCAGGTGGATGGGTTCTCTGAGCTTCGGTGGGAT GACCAGCAGAAAGTCAAGAAGACAGCGGAAGCTGGAGGAGTGACAGGCAAAGGCCAGGAT GGAATTGGTAGCAAGGCAGAGAAGACTCTGGGTGACTTTGCAGCAGAGTATGCCAAGTCC AACAGAAGTACGTGCAAGGGGTGTATGGAGAAGATAGAAAAGGGCCAGGTGCGCCTGTCC AAGAAGATGGTGGACCCGGAGAAGCCACAGCTAGGCATGATTGACCGCTGGTACCATCCA GGCTGCTTTGTCAAGAACAGGGAGGAGCTGGGTTTCCGGCCCGAGTACAGTGCGAGTCAG CTCAAGGGCTTCAGCCTCCTTGCTACAGAGGATAAAGAAGCCCTGAAGAAGCAGCTCCCA GGAGTCAAGAGTGAAGGAAAGAGAAAAGGCGATGAGGTGGATGGAGTGGATGAAGTGGCG AAGAAGAAATCTAAAAAAGAAAAAGACAAGGATAGTAAGCTTGAAAAAGCCCTAAAGGCT CAGAACGACCTGATCTGGAACATCAAGGACGAGCTAAAGAAAGTGTGTTCAACTAATGAC CTGAAGGAGCTACTCATCTTCAACAAGCAGCAAGTGCCTTCTGGGGAGTCGGCGATCTTG GACCGAGTAGCTGATGGCATGGTGTTCGGTGCCCTCCTTCCCTGCGAGGAATGCTCGGGT CAGCTGGTCTTCAAGAGCGATGCCTATTACTGCACTGGGGACGTCACTGCCTGGACCAAG TGTATGGTCAAGACACAGACACCCAACCGGAAGGAGTGGGTAACCCCAAAGGAATTCCGA GAAATCTCTTACCTCAAGAAATTGAAGGTTAAAAAGCAGGACCGTATATTCCCCCCAGAA ACCAGCGCCTCCGTGGCGGCCACGCCTCCGCCCTCCACAGCCTCGGCTCCTGCTGCTGTG AACTCCTCTGCTTCAGCAGATAAGCCATTATCCAACATGAAGATCCTGACTCTCGGGAAG CTGTCCCGGAACAAGGATGAAGTGAAGGCCATGATTGAGAAACTCGGGGGGAAGTTGACG GGGACGGCCAACAAGGCTTCCCTGTGCATCAGCACCAAAAAGGAGGTGGAAAAGATGAAT AAGAAGATGGAGGAAGTAAAGGAAGCCAACATCCGAGTTGTGTCTGAGGACTTCCTCCAG GACGTCTCCGCCTCCACCAAGAGCCTTCAGGAGTTGTTCTTAGCGCACATCTTGTCCCCT TGGGGGGCAGAGGTGAAGGCAGAGCCTGTTGAAGTTGTGGCCCCAAGAGGGAAGTCAGGG GCTGCGCTCTCCAAAAAAAGCAAGGGCCAGGTCAAGGAGGAAGGTATCAACAAATCTGAA AAGAGAATGAAATTAACTCTTAAAGGAGGAGCAGCTGTGGATCCTGATTCTGGACTGGAA CACTCTGCGCATGTCCTGGAGAAAGGTGGGAAGGTCTTCAGTGCCACCCTTGGCCTGGTG GACATCGTTAAAGGAACCAACTCCTACTACAAGCTGCAGCTTCTGGAGGACGACAAGGAA AACAGGTATTGGATATTCAGGTCCTGGGGCCGTGTGGGTACGGTGATCGGTAGCAACAAA CTGGAACAGATGCCGTCCAAGGAGGATGCCATTGAGCACTTCATGAAATTATATGAAGAA AAAACCGGGAACGCTTGGCACTCCAAAAATTTCACGAAGTATCCCAAAAAGTTCTACCCC CTGGAGATTGACTATGGCCAGGATGAAGAGGCAGTGAAGAAGCTGACAGTAAATCCTGGC ACCAAGTCCAAGCTCCCCAAGCCAGTTCAGGACCTCATCAAGATGATCTTTGATGTGGAA AGTATGAAGAAAGCCATGGTGGAGTATGAGATCGACCTTCAGAAGATGCCCTTGGGGAAG CTGAGCAAAAGGCAGATCCAGGCCGCATACTCCATCCTCAGTGAGGTCCAGCAGGCGGTG TCTCAGGGCAGCAGCGACTCTCAGATCCTGGATCTCTCAAATCGCTTTTACACCCTGATC CCCCACGACTTTGGGATGAAGAAGCCTCCGCTCCTGAACAATGCAGACAGTGTGCAGGCC AAGGTGGAAATGCTTGACAACCTGCTGGACATCGAGGTGGCCTACAGTCTGCTCAGGGGA GGGTCTGATGATAGCAGCAAGGATCCCATCGATGTCAACTATGAGAAGCTCAAAACTGAC ATTAAGGTGGTTGACAGAGATTCTGAAGAAGCCGAGATCATCAGGAAGTATGTTAAGAAC ACTCATGCAACCACACACAATGCGTATGACTTGGAAGTCATCGATATCTTTAAGATAGAG CGTGAAGGCGAATGCCAGCGTTACAAGCCCTTTAAGCAGCTTCATAACCGAAGATTGCTG TGGCACGGGTCCAGGACCACCAACTTTGCTGGGATCCTGTCCCAGGGTCTTCGGATAGCC CCGCCTGAAGCGCCCGTGACAGGCTACATGTTTGGTAAAGGGATCTATTTCGCTGACATG GTCTCCAAGAGTGCCAACTACTGCCATACGTCTCAGGGAGACCCAATAGGCTTAATCCTG TTGGGAGAAGTTGCCCTTGGAAACATGTATGAACTGAAGCACGCTTCACATATCAGCAAG TTACCCAAGGGCAAGCACAGTGTCAAAGGTTTGGGCAAAACTACCCCTGATCCTTCAGCT AACATTAGTCTGGATGGTGTAGACGTTCCTCTTGGGACCGGGATTTCATCTGGTGTGAAT GACACCTCTCTACTATATAACGAGTACATTGTCTATGATATTGCTCAGGTAAATCTGAAG TATCTGCTGAAACTGAAATTCAATTTTAAGACCTCCCTGTGGTAA PF00645 zf-PARP PF00644 PARP PF00533 BRCT PF08063 PADR1 PF02877 PARP_reg PF05406 WGR component nucleus component cell component intracellular component organelle component membrane-bound organelle component intracellular membrane-bound organelle function transferase activity, transferring pentosyl groups function DNA binding function transferase activity function transferase activity, transferring glycosyl groups function binding function NAD+ ADP-ribosyltransferase activity function catalytic activity function nucleic acid binding process biopolymer modification process protein modification process DNA metabolism process protein amino acid ADP-ribosylation process physiological process process metabolism process cellular metabolism process macromolecule metabolism process biopolymer metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism BE0003798 Poly [ADP-ribose] polymerase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Poly [ADP-ribose] polymerase 2 Involved in DNA binding Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This modification follows DNA damages and appears as an obligatory step in a detection/signaling pathway leading to the reparation of DNA strand breaks PARP2 14q11.2-q12 Nucleus None 9.22 66205.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:272 GeneCards PARP2 GenBank Gene Database AJ236912 GenBank Protein Database 6688130 UniProtKB Q9UGN5 UniProt Accession PARP2_HUMAN hPARP-2 NAD(+) ADP-ribosyltransferase 2 pADPRT-2 PARP-2 Poly[ADP-ribose] synthetase 2 >Poly [ADP-ribose] polymerase 2 MAARRRRSTGGGRARALNESKRVNNGNTAPEDSSPAKKTRRCQRQESKKMPVAGGKANKD RTEDKQDGMPGRSWASKRVSESVKALLLKGKAPVDPECTAKVGKAHVYCEGNDVYDVMLN QTNLQFNNNKYYLIQLLEDDAQRNFSVWMRWGRVGKMGQHSLVACSGNLNKAKEIFQKKF LDKTKNNWEDREKFEKVPGKYDMLQMDYATNTQDEEETKKEESLKSPLKPESQLDLRVQE LIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAGQHGRALME ACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKTELQSPEHPLDQ HYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDL HNRMLLWHGSRMSNWVGILSHGLRIAPPEAPITGYMFGKGIYFADMSSKSANYCFASRLK NTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLNGSTVPLGP ASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNFLQLW >1713 bp ATGGCGGCGCGGCGGCGACGGAGCACCGGCGGCGGCAGGGCGAGAGCATTAAATGAAAGC AAAAGAGTTAATAATGGCAACACGGCTCCAGAAGACTCTTCCCCTGCCAAGAAAACTCGT AGATGCCAGAGACAGGAGTCGAAAAAGATGCCTGTGGCTGGAGGAAAAGCTAATAAGGAC AGGACAGAAGACAAGCAAGATGAATCTGTGAAGGCCTTGCTGTTAAAGGGCAAAGCTCCT GTGGACCCAGAGTGTACAGCCAAGGTGGGGAAGGCTCATGTGTATTGTGAAGGAAATGAT GTCTATGATGTCATGCTAAATCAGACCAATCTCCAGTTCAACAACAACAAGTACTATCTG ATTCAGCTATTAGAAGATGATGCCCAGAGGAACTTCAGTGTTTGGATGAGATGGGGCCGA GTTGGGAAAATGGGACAGCACAGCCTGGTGGCTTGTTCAGGCAATCTCAACAAGGCCAAG GAAATCTTTCAGAAGAAATTCCTTGACAAAACGAAAAACAATTGGGAAGATCGAGAAAAG TTTGAGAAGGTGCCTGGAAAATATGATATGCTACAGATGGACTATGCCACCAATACTCAG GATGAAGAGGAAACAAAGAAAGAGGAATCTCTTAAATCTCCCTTGAAGCCAGAGTCACAG CTAGATCTTCGGGTACAGGAGTTAATAAAGTTGATCTGTAATGTTCAGGCCATGGAAGAA ATGATGATGGAAATGAAGTATAATACCAAGAAAGCCCCACTTGGGAAGCTGACAGTGGCA CAAATCAAGGCAGGTTACCAGTCTCTTAAGAAGATTGAGGATTGTATTCGGGCTGGCCAG CATGGACGAGCTCTCATGGAAGCATGCAATGAATTCTACACCAGGATTCCGCATGACTTT GGACTCCGTACTCCTCCACTAATCCGGACACAGAAGGAACTGTCAGAAAAAATACAATTA CTAGAGGCTTTGGGAGACATTGAAATTGCTATTAAGCTGGTGAAAACAGAGCTACAAAGC CCAGAACACCCATTGGACCAACACTATAGAAACCTACATTGTGCCTTGCGCCCCCTTGAC CATGAAAGTTATGAGTTCAAAGTGATTTCCCAGTACCTACAATCTACCCATGCTCCCACA CACAGCGACTATACCATGACCTTGCTGGATTTGTTTGAAGTGGAGAAGGATGGTGAGAAA GAAGCCTTCAGAGAGGACCTTCATAACAGGATGCTTCTATGGCATGGTTCCAGGATGAGT AACTGGGTGGGAATCTTGAGCCATGGGCTTCGAATTGCCCCACCTGAAGCTCCCATCACA GGTTACATGTTTGGGAAAGGAATCTACTTTGCTGACATGTCTTCCAAGAGTGCCAATTAC TGCTTTGCCTCTCGCCTAAAGAATACAGGACTGCTGCTCTTATCAGAGGTAGCTCTAGGT CAGTGTAATGAACTACTAGAGGCCAATCCTAAGGCCGAAGGATTGCTTCAAGGTAAACAT AGCACCAAGGGGCTGGGCAAGATGGCTCCCAGTTCTGCCCACTTCGTCACCCTGAATGGG AGTACAGTGCCATTAGGACCAGCAAGTGACACAGGAATTCTGAATCCAGATGGTTATACC CTCAACTACAATGAATATATTGTATATAACCCCAACCAGGTCCGTATGCGGTACCTTTTA AAGGTTCAGTTTAATTTCCTTCAGCTGTGGTGA PF00644 PARP PF02877 PARP_reg PF05406 WGR component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function transferase activity function transferase activity, transferring glycosyl groups function catalytic activity function transferase activity, transferring pentosyl groups function NAD+ ADP-ribosyltransferase activity process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism process protein amino acid ADP-ribosylation process biopolymer metabolism "
drug:(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol	" experimental This compound belongs to the phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Phenylpyridines Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Phenylpyridines Purines and Purine Derivatives Aminopyrimidines and Derivatives N-substituted Imidazoles Benzene and Substituted Derivatives 1,2-Aminoalcohols Polyamines Primary Alcohols Secondary Amines purine imidazopyrimidine aminopyrimidine pyrimidine benzene n-substituted imidazole azole imidazole 1,2-aminoalcohol primary alcohol polyamine secondary amine amine alcohol organonitrogen compound logP 4.24 ALOGPS logS -4.4 ALOGPS Water Solubility 1.77e-02 g/l ALOGPS logP 3.71 ChemAxon IUPAC Name (2R)-2-{[9-(propan-2-yl)-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)-9H-purin-2-yl]amino}butan-1-ol ChemAxon Traditional IUPAC Name (2R)-2-{[9-isopropyl-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)purin-2-yl]amino}butan-1-ol ChemAxon Molecular Weight 431.5334 ChemAxon Monoisotopic Weight 431.243358585 ChemAxon SMILES [H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=C(C=C2)C2=CC=CC=N2)=N1 ChemAxon Molecular Formula C24H29N7O ChemAxon InChI InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1 ChemAxon InChIKey InChIKey=HOCBJBNQIQQQGT-LJQANCHMSA-N ChemAxon Polar Surface Area (PSA) 100.78 ChemAxon Refractivity 128.75 ChemAxon Polarizability 49.6 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 14.34 ChemAxon pKa (strongest basic) 5.58 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 10224714 PubChem Substance 99444934 ChemSpider 8400205 PDB RC8 BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism BE0003734 Cyclin-A2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-A2 Involved in protein binding Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions CCNA2 4q25-q31 Nucleus. Cytoplasm None 6.52 48536.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:1578 GeneCards CCNA2 GenBank Gene Database X51688 GenBank Protein Database 30307 UniProtKB P20248 UniProt Accession CCNA2_HUMAN Cyclin-A >Cyclin-A2 MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAALAVLKSGNPRG LAQQQRPKTRRVAPLKDLPVNDEHVTVPPWKANSKQPAFTIHVDEAEKEAQKKPAESQKI EREDALAFNSAISLPGPRKPLVPLDYPMDGSFESPHTMDMSIVLEDEKPVSVNEVPDYHE DIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYID RFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLK VLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAF HLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHG VSLLNPPETLNL >1299 bp ATGTTGGGCAACTCTGCGCCGGGGCCTGCGACCCGCGAGGCGGGCTCGGCGCTGCTAGCA TTGCAGCAGACGGCGCTCCAAGAGGACCAGGAGAATATCAACCCGGAAAAGGCAGCGCCC GTCCAACAACCGCGGACCCGGGCCGCGCTGGCGGTACTGAAGTCCGGGAACCCGCGGGGT CTAGCGCAGCAGCAGAGGCCGAAGACGAGACGGGTTGCACCCCTTAAGGATCTTCCTGTA AATGATGAGCATGTCACCGTTCCTCCTTGGAAAGCAAACAGTAAACAGCCTGCGTTCACC ATTCATGTGGATGAAGCAGAAAAAGAAGCTCAGAAGAAGCCAGCTGAATCTCAAAAAATA GAGCGTGAAGATGCCCTGGCTTTTAATTCAGCCATTAGTTTACCTGGACCCAGAAAACCA TTGGTCCCTCTTGATTATCCAATGGATGGTAGTTTTGAGTCACCACATACTATGGACATG TCAATTGTATTAGAAGATGAAAAGCCAGTGAGTGTTAATGAAGTACCAGACTACCATGAG GATATTCACACATACCTTAGGGAAATGGAGGTTAAATGTAAACCTAAAGTGGGTTACATG AAGAAACAGCCAGACATCACTAACAGTATGAGAGCTATCCTCGTGGACTGGTTAGTTGAA GTAGGAGAAGAATATAAACTACAGAATGAGACCCTGCATTTGGCTGTGAACTACATTGAT AGGTTCCTGTCTTCCATGTCAGTGCTGAGAGGAAAACTTCAGCTTGTGGGCACTGCTGCT ATGCTGTTAGCCTCAAAGTTTGAAGAAATATACCCCCCAGAAGTAGCAGAGTTTGTGTAC ATTACAGATGATACCTACACCAAGAAACAAGTTCTGAGAATGGAGCATCTAGTTTTGAAA GTCCTTACTTTTGACTTAGCTGCTCCAACAGTAAATCAGTTTCTTACCCAATACTTTCTG CATCAGCAGCCTGCAAACTGCAAAGTTGAAAGTTTAGCAATGTTTTTGGGAGAATTAAGT TTGATAGATGCTGACCCATACCTCAAGTATTTGCCATCAGTTATTGCTGGAGCTGCCTTT CATTTAGCACTCTACACAGTCACGGGACAAAGCTGGCCTGAATCATTAATACGAAAGACT GGATATACCCTGGAAAGTCTTAAGCCTTGTCTCATGGACCTTCACCAGACCTACCTCAAA GCACCACAGCATGCACAACAGTCAATAAGAGAAAAGTACAAAAATTCAAAGTATCATGGT GTTTCTCTCCTCAACCCACCAGAGACACTAAATCTGTAA PF02984 Cyclin_C PF00134 Cyclin_N component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle process regulation of biological process process regulation of physiological process process regulation of cellular physiological process process regulation of cell cycle process regulation of progression through cell cycle "
drug:(2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Diarylethers Phenol Ethers Sulfones Sulfoxides Hydroxamic Acids Enolates Polyamines Organofluorides Monoalkylamines Alkyl Fluorides phenol ether benzene sulfone sulfonyl sulfoxide hydroxamic acid carboxamide group ether enolate polyamine organonitrogen compound amine organofluoride organohalogen primary amine primary aliphatic amine alkyl halide alkyl fluoride logP 2.4 ALOGPS logS -4.2 ALOGPS Water Solubility 2.58e-02 g/l ALOGPS logP 1.58 ChemAxon IUPAC Name (2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-{[(4-phenoxybenzene)sulfonyl]methyl}propanamide ChemAxon Traditional IUPAC Name (2R)-2-amino-3,3,3-trifluoro-N-hydroxy-2-[(4-phenoxybenzenesulfonyl)methyl]propanamide ChemAxon Molecular Weight 404.361 ChemAxon Monoisotopic Weight 404.065376905 ChemAxon SMILES N[C@](CS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)(C(=O)NO)C(F)(F)F ChemAxon Molecular Formula C16H15F3N2O5S ChemAxon InChI InChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1 ChemAxon InChIKey InChIKey=MKRPIBSCGZAUCH-OAHLLOKOSA-N ChemAxon Polar Surface Area (PSA) 118.72 ChemAxon Refractivity 88.59 ChemAxon Polarizability 34.11 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.6 ChemAxon pKa (strongest basic) 1.86 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16129579 PubChem Substance 99443717 ChemSpider 17286395 PDB 7MR BE0000058 Matrix metalloproteinase-9 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Matrix metalloproteinase-9 Involved in proteolysis and tissue remodeling May play an essential role in local proteolysis of the extracellular matrix and in leukocyte migration. Could play a role in bone osteoclastic resorption. Cleaves KiSS1 at a Gly-|-Leu bond 20q11.2-q13.1 Cytoplasmic None 5.92 78428.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7176 GenAtlas MMP9 GeneCards MMP9 GenBank Gene Database J05070 GenBank Protein Database 177205 UniProtKB P14780 UniProt Accession MMP9_HUMAN 92 kDa gelatinase 92 kDa type IV collagenase EC 3.4.24.35 Gelatinase B GELB Matrix metalloproteinase-9 precursor MMP-9 >Matrix metalloproteinase-9 precursor MSLWQPLVLVLLVLGCCFAAPRQRQSTLVLFPGDLRTNLTDRQLAEEYLYRYGYTRVAEM RGESKSLGPALLLLQKQLSLPETGELDSATLKAMRTPRCGVPDLGRFQTFEGDLKWHHHN ITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYP FDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGVVVPTRFGNADGAACHFPFIFEGRS YSACTTDGRSDGLPWCSTTANYDTDDRFGFCPSERLYTRDGNADGKPCQFPFIFQGQSYS ACTTDGRSDGYRWCATTANYDRDKLFGFCPTRADSTVMGGNSAGELCVFPFTFLGKEYST CTSEGRGDGRLWCATTSNFDSDKKWGFCPDQGYSLFLVAAHEFGHALGLDHSSVPEALMY PMYRFTEGPPLHKDDVNGIRHLYGPRPEPEPRPPTTTTPQPTAPPTVCPTGPPTVHPSER PTAGPTGPPSAGPTGPPTAGPSTATTVPLSPVDDACNVNIFDAIAEIGNQLYLFKDGKYW RFSEGRGSRPQGPFLIADKWPALPRKLDSVFEEPLSKKLFFFSGRQVWVYTGASVLGPRR LDKLGLGADVAQVTGALRSGRGKMLLFSGRRLWRFDVKAQMVDPRSASEVDRMFPGVPLD THDVFQYREKAYFCQDRFYWRVSSRSELNQVDQVGYVTYDILQCPED >2124 bp ATGAGCCTCTGGCAGCCCCTGGTCCTGGTGCTCCTGGTGCTGGGCTGCTGCTTTGCTGCC CCCAGACAGCGCCAGTCCACCCTTGTGCTCTTCCCTGGAGACCTGAGAACCAATCTCACC GACAGGCAGCTGGCAGAGGAATACCTGTACCGCTATGGTTACACTCGGGTGGCAGAGATG CGTGGAGAGTCGAAATCTCTGGGGCCTGCGCTGCTGCTTCTCCAGAAGCAACTGTCCCTG CCCGAGACCGGTGAGCTGGATAGCGCCACGCTGAAGGCCATGCGAACCCCACGGTGCGGG GTCCCAGACCTGGGCAGATTCCAAACCTTTGAGGGCGACCTCAAGTGGCACCACCACAAC ATCACCTATTGGATCCAAAACTACTCGGAAGACTTGCCGCGGGCGGTGATTGACGACGCC TTTGCCCGCGCCTTCGCACTGTGGAGCGCGGTGACGCCGCTCACCTTCACTCGCGTGTAC AGCCGGGACGCAGACATCGTCATCCAGTTTGGTGTCGCGGAGCACGGAGACGGGTATCCC TTCGACGGGAAGGACGGGCTCCTGGCACACGCCTTTCCTCCTGGCCCCGGCATTCAGGGA GACGCCCATTTCGACGATGACGAGTTGTGGTCCCTGGGCAAGGGCGTCGTGGTTCCAACT CGGTTTGGAAACGCAGATGGCGCGGCCTGCCACTTCCCCTTCATCTTCGAGGGCCGCTCC TACTCTGCCTGCACCACCGACGGTCGCTCCGACGGCTTGCCCTGGTGCAGTACCACGGCC AACTACGACACCGACGACCGGTTTGGCTTCTGCCCCAGCGAGAGACTCTACACCCGGGAC GGCAATGCTGATGGGAAACCCTGCCAGTTTCCATTCATCTTCCAAGGCCAATCCTACTCC GCCTGCACCACGGACGGTCGCTCCGACGGCTACCGCTGGTGCGCCACCACCGCCAACTAC GACCGGGACAAGCTCTTCGGCTTCTGCCCGACCCGAGCTGACTCGACGGTGATGGGGGGC AACTCGGCGGGGGAGCTGTGCGTCTTCCCCTTCACTTTCCTGGGTAAGGAGTACTCGACC TGTACCAGCGAGGGCCGCGGAGATGGGCGCCTCTGGTGCGCTACCACCTCGAACTTTGAC AGCGACAAGAAGTGGGGCTTCTGCCCGGACCAAGGATACAGTTTGTTCCTCGTGGCGGCG CATGAGTTCGGCCACGCGCTGGGCTTAGATCATTCCTCAGTGCCGGAGGCGCTCATGTAC CCTATGTACCGCTTCACTGAGGGGCCCCCCTTGCATAAGGACGACGTGAATGGCATCCGG CACCTCTATGGTCCTCGCCCTGAACCTGAGCCACGGCCTCCAACCACCACCACACCGCAG CCCACGGCTCCCCCGACGGTCTGCCCCACCGGACCCCCCACTGTCCACCCCTCAGAGCGC CCCACAGCTGGCCCCACAGGTCCCCCCTCAGCTGGCCCCACAGGTCCCCCCACTGCTGGC CCTTCTACGGCCACTACTGTGCCTTTGAGTCCGGTGGACGATGCCTGCAACGTGAACATC TTCGACGCCATCGCGGAGATTGGGAACCAGCTGTATTTGTTCAAGGATGGGAAGTACTGG CGATTCTCTGAGGGCAGGGGGAGCCGGCCGCAGGGCCCCTTCCTTATCGCCGACAAGTGG CCCGCGCTGCCCCGCAAGCTGGACTCGGTCTTTGAGGAGCCGCTCTCCAAGAAGCTTTTC TTCTTCTCTGGGCGCCAGGTGTGGGTGTACACAGGCGCGTCGGTGCTGGGCCCGAGGCGT CTGGACAAGCTGGGCCTGGGAGCCGACGTGGCCCAGGTGACCGGGGCCCTCCGGAGTGGC AGGGGGAAGATGCTGCTGTTCAGCGGGCGGCGCCTCTGGAGGTTCGACGTGAAGGCGCAG ATGGTGGATCCCCGGAGCGCCAGCGAGGTGGACCGGATGTTCCCCGGGGTGCCTTTGGAC ACGCACGACGTCTTCCAGTACCGAGAGAAAGCCTATTTCTGCCAGGACCGCTTCTACTGG CGCGTGAGTTCCCGGAGTGAGTTGAACCAGGTGGACCAAGTGGGCTACGTGACCTATGAC ATCCTGCAGTGCCCTGAGGACTAG PF00040 fn2 PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 PF04886 PT component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process "
drug:(2R)-2-ETHYL-1-HEXANESULFONIC ACID	" experimental This compound belongs to the sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group. Sulfuric Acid Monoesters Organic Compounds Organic Acids and Derivatives Organic Sulfuric Acids and Derivatives Sulfuric Acid Monoesters Polyamines polyamine logP 0.93 ALOGPS logS -2.5 ALOGPS Water Solubility 7.21e-01 g/l ALOGPS logP 2.56 ChemAxon IUPAC Name {[(2R)-2-ethylhexyl]oxy}sulfonic acid ChemAxon Traditional IUPAC Name [(2R)-2-ethylhexyl]oxysulfonic acid ChemAxon Molecular Weight 210.291 ChemAxon Monoisotopic Weight 210.092579754 ChemAxon SMILES [H][C@@](CC)(CCCC)COS(O)(=O)=O ChemAxon Molecular Formula C8H18O4S ChemAxon InChI InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1 ChemAxon InChIKey InChIKey=MHGOKSLTIUHUBF-MRVPVSSYSA-N ChemAxon Polar Surface Area (PSA) 63.6 ChemAxon Refractivity 50.4 ChemAxon Polarizability 22.47 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) -1.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5496779 PubChem Substance 99443989 ChemSpider 4593490 PDB C26 BE0003185 Putative alkylsulfatase Pseudomonas putida # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Putative alkylsulfatase Involved in oxidoreductase activity atsK None 7.06 33202.0 Pseudomonas putida GenBank Gene Database AF126201 UniProtKB Q9WWU5 UniProt Accession Q9WWU5_PSEPU >Putative alkylsulfatase MSNAALATAPHALELDVHPVAGRIGAEIRGVKLSPDLDAATVEAIQAALVRHKVIFFRGQ THLDDQSQEGFAKLLGEPVAHPTVPVVDGTRYLLQLDGAQGQRANSWHTDVTFVEAYPKA SILRSVVAPASGGDTVWANTAAAYQELPEPLRELADKLWAVHSNEYDYASLKPDIDPAKL ERHRKVFTSTVYETEHPVVRVHPISGERALQLGHFVKRIKGYSLADSQHLFAVLQGHVTR LENTVRWRWEAGDVAIWDNRATQHYAVDDYGTQPRIVRRVTLAGEVPVGVDGQLSRTTRK G >906 bp TCAGCCTTTACGCGTAGTACGGCTCAGTTGGCCATCCACGCCCACCGGCACTTCACCGGC CAGCGTTACCCGGCGCACGATACGTGGCTGGGTCCCATAATCATCCACCGCGTAGTGCTG TGTCGCACGGTTATCCCAGATAGCCACATCGCCCGCCTCCCAGCGCCAGCGCACGGTGTT CTCAAGGCGCGTGACATGCCCTTGCAGCACCGCGAACAAGTGCTGCGAATCGGCCAGCGA ATAGCCCTTGATGCGTTTGACGAAATGCCCCAGCTGCAGCGCCCGCTCACCGCTGATCGG GTGCACTCGCACCACCGGGTGCTCGGTCTCATACACCGTCGAGGTGAACACTTTGCGATG ACGCTCGAGTTTGGCAGGGTCGATATCGGGCTTGAGGCTGGCATAGTCGTACTCGTTGCT GTGCACCGCCCACAGCTTGTCGGCCAGCTCGCGCAGGGGCTCGGGCAACTCCTGATAGGC CGCAGCGGTATTGGCCCATACAGTATCGCCGCCCGACGCAGGGGCCACCACACTGCGCAG GATCGAGGCCTTGGGGTAGGCCTCTACGAAGGTCACATCGGTGTGCCAGGAGTTGGCCCG CTGCCCTTGGGCGCCATCGAGCTGGAGCAGGTAGCGGGTACCGTCGACCACTGGCACGGT GGGGTGAGCGACCGGCTCGCCCAGCAGCTTGGCAAAACCTTCCTGGCTTTGATCGTCCAG GTGGGTCTGGCCACGGAAGAAGATGACCTTGTGCCGCACCAACGCAGCCTGGATGGCCTC GACTGTGGCGGCATCGAGGTCGGGGGACAGTTTGACCCCGCGTATTTCGGCGCCGATACG GCCGGCGACCGGGTGGACATCAAGTTCGAGGGCGTGCGGCGCGGTGGCCAGTGCAGCGTT GCTCAT PF02668 TauD function oxidoreductase activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "
drug:(2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE	" experimental This compound belongs to the phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine. Phenylpropylamines Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylpropylamines Aminopyridines and Derivatives Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates aminopyridine pyridine secondary carboxylic acid amide carboxamide group polyamine enolate carboxylic acid derivative carboxylic acid amine organonitrogen compound logP 2.69 ALOGPS logS -3.1 ALOGPS Water Solubility 1.75e-01 g/l ALOGPS logP 2.82 ChemAxon IUPAC Name (2R)-2-phenyl-N-(pyridin-4-yl)butanamide ChemAxon Traditional IUPAC Name (2R)-2-phenyl-N-(pyridin-4-yl)butanamide ChemAxon Molecular Weight 240.3003 ChemAxon Monoisotopic Weight 240.126263144 ChemAxon SMILES [H][C@](CC)(C(=O)NC1=CC=NC=C1)C1=CC=CC=C1 ChemAxon Molecular Formula C15H16N2O ChemAxon InChI InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1 ChemAxon InChIKey InChIKey=MODBYAQUXXEFRM-CQSZACIVSA-N ChemAxon Polar Surface Area (PSA) 41.99 ChemAxon Refractivity 72.66 ChemAxon Polarizability 25.62 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.25 ChemAxon pKa (strongest basic) 5.65 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 670006 PubChem Substance 99443361 ChemSpider 583213 PDB 1CM BE0001730 Lanosterol 14-alpha demethylase Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lanosterol 14-alpha demethylase Secondary metabolites biosynthesis, transport and catabolism Its precise biological substrate is not known. Catalyzes C14-demethylation of lanosterol, 24,25-dihydrolanosterol and obtusifoliol which is critical for ergosterol biosynthesis. It transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene- 3-beta-ol cyp51 Cytoplasm None 5.71 50878.0 Mycobacterium tuberculosis GenBank Gene Database BX842574 GenBank Protein Database 1550642 UniProtKB P0A512 UniProt Accession CP51_MYCTU CYPLI EC 1.14.13.70 Lanosterol 14-alpha demethylase P450-14DM P450-LIA1 Sterol 14- alpha demethylase >Cytochrome P450 51 MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVLLSGSHANE FFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQ VRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLA YVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPR FSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHA LRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFP DPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMA QPPESYRNDHSKMVVQLAQPACVRYRRRTGV >1356 bp TTAAACTCCCGTTCGCCGGCGGTAGCGCACGCAAGCGGGCTGGGCCAACTGCACCACCAT CTTCGAATGGTCGTTACGATAGCTTTCTGGCGGTTGCGCCATCTCAAACTCATACTCGCG CAACAACACCGAGAAGATCGCTTTGATCTGCATGATGGCGAACGCCGCCCCCACGCAACG ATGCCGGCCGGCGCCGAACGGAATCCACGTCCAGCGGTTGAGCAGATCTTCCTGGCGCGG CTGCTCGTATCGTGCTGGCACGAAGTCGTGGGGATCGGGGAAGTCTTCGGGGATCCGGTT GGAGATCGCCGGGGAGGCCGCCACCAGATCGCCCTCATGAATCCGGTGGCCTTGCACCTC GAACTCGCCCTTGGCCACTCGCATGAGGATGATCAGCGGAGGGTGCAGGCGCAGCGTCTC TTTCAGCACGTTTTCCAGCTGCGGAATCTGGCGCAGCGCATGGAAACTCACCGATCGGCC GTCGCCGTACAGCTCGTCGAGTTCGTCGATCACGGCCGCGTAGGCGTCGCGATGGCGCAT CAACTCGATCAGCGTCCACGAAGCCGTACCCGAGCTGGTGTGATGGCCGGCGAACATCAT CGAGATGAACATGCCGGTGATCTCGTCGGCCGAGAACCGGGGAGTGCCGGTCTCAGCCTT GACGGCGATGAGCACGTCGAGCATGTCACGGTCGCTCTTGTCGGTGGGTGGGTTGGCGAT CCGGCCGTTCATGATGTCCGCAACCAGTGCCACCAGACCATTGCGGGCTTCGTCGCGGCG ACGGAAGCTCTCGATCGGCAGATACGGGTCGACGTAGGCTAGTGGGTCGGTGCCGCGCTC CAACTCGTGATAGAGCTTGGCGAATCGCCCGTCGAGCTGGTCGCGGAACTTCTTGCCGAT CAGGCAGGCCGAGGAGGTGTAGATGGTCAGCTCGGCGAAGAAGTCCAGCAGATCGATCTC GCCGGCCTCACCCCAGTCGGCGATCATCCGTCGGACTTGATCTTCGATGGTGGCAGCGTG GCCCTTCATCTGCTCGCCGCGTAGCGCGGCATTGTGCAGCATCTCTTTACGCCGTTCCGG GCTGGCGTCGAACACCACGCCCTCGCCGAAGATCGGCGTCATGAACGGGTATGCCTTGGC CTGGTCCAGGTCGTCGTCGCCCGCCCGGAAGAAGAATTCGTTGGCGTGCGAGCCGGACAG CAGCACGACCTGCTTCCCGGCCAGCTGGAAGGTACCGACGTCTCCGCATTCGTCGCGGAC CCGTTGCATCAGCCCGATCGGATCGGTGCGGAACTCCTCGAGGTGGCCGTGTTCGTCGTG GCCACCCGAAACCCGGGGTAGTGCAACAGCGCTCAT PF00067 p450 function cation binding function transition metal ion binding function iron ion binding function binding function tetrapyrrole binding function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity function ion binding process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism "
drug:(2R)-2-benzyl-3-nitropropanoic acid	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Phenylpropanoic Acids Phenylpropylamines Nitro Compounds Nitronic Acids Organic Oxoazanium Compounds Polyamines Enolates Carboxylic Acids benzene nitronic acid nitro compound organic oxoazanium polyamine enolate carboxylic acid organonitrogen compound amine logP 1.44 ALOGPS logS -2.7 ALOGPS Water Solubility 4.45e-01 g/l ALOGPS logP 1.86 ChemAxon IUPAC Name (2R)-2-benzyl-3-nitropropanoic acid ChemAxon Traditional IUPAC Name (2R)-2-benzyl-3-nitropropanoic acid ChemAxon Molecular Weight 209.1986 ChemAxon Monoisotopic Weight 209.068807845 ChemAxon SMILES [H][C@@](CC1=CC=CC=C1)(C[N+]([O-])=O)C(O)=O ChemAxon Molecular Formula C10H11NO4 ChemAxon InChI InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1 ChemAxon InChIKey InChIKey=GCXOTBPCUQHSAO-SECBINFHSA-N ChemAxon Polar Surface Area (PSA) 83.12 ChemAxon Refractivity 52.64 ChemAxon Polarizability 19.68 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.94 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24768537 PubChem Substance 99443395 ChemSpider 23319419 PDB 23N BE0003753 Carboxypeptidase A1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carboxypeptidase A1 Amino acid transport and metabolism Release of a C-terminal amino acid, but little or no action with -Asp, -Glu, -Arg, -Lys or -Pro CPA1 7q32 Secreted None 5.55 47139.9 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2296 GeneCards CPA1 GenBank Gene Database X67318 GenBank Protein Database 35330 UniProtKB P15085 UniProt Accession CBPA1_HUMAN >Carboxypeptidase A1 MRGLLVLSVLLGAVFGKEDFVGHQVLRISVADEAQVQKVKELEDLEHLQLDFWRGPAHPG SPIDVRVPFPSIQAVKIFLESHGISYETMIEDVQSLLDEEQEQMFAFRSRARSTDTFNYA TYHTLEEIYDFLDLLVAENPHLVSKIQIGNTYEGRPIYVLKFSTGGSKRPAIWIDTGIHS REWVTQASGVWFAKKITQDYGQDAAFTAILDTLDIFLEIVTNPDGFAFTHSTNRMWRKTR SHTAGSLCIGVDPNRNWDAGFGLSGASSNPCSETYHGKFANSEVEVKSIVDFVKDHGNIK AFISIHSYSQLLMYPYGYKTEPVPDQDELDQLSKAAVTALASLYGTKFNYGSIIKAIYQA SGSTIDWTYSQGIKYSFTFELRDTGRYGFLLPASQIIPTAKETWLALLTIMEHTLNHPY >1260 bp ATGCGGGGGTTGCTGGTGTTGAGTGTCCTGTTGGGGGCTGTCTTTGGCAAGGAGGACTTT GTGGGGCATCAGGTGCTCCGAATCTCTGTAGCCGATGAGGCCCAGGTACAGAAGGTGAAG GAGCTGGAGGACCTGGAGCACCTGCAGCTGGACTTCTGGCGGGGGCCTGCCCACCCTGGC TCCCCCATCGACGTCCGAGTGCCCTTCCCCAGCATCCAGGCGGTCAAGATCTTTCTGGAG TCCCACGGCATCAGCTATGAGACCATGATCGAGGACGTGCAGTCGCTGCTGGACGAGGAG CAGGAGCAGATGTTCGCCTTCCGGTCCCGGGCGCGCTCCACCGACACTTTTAACTACGCC ACCTACCACACCCTGGAGGAGATCTATGACTTCCTGGACCTGCTGGTGGCGGAGAACCCG CACCTTGTCAGCAAGATCCAGATTGGCAACACCTATGAAGGGCGTCCCATTTATGTGCTG AAGTTCAGCACGGGGGGCAGTAAGCGTCCAGCCATCTGGATCGACACGGGCATCCATTCC CGGGAGTGGGTCACCCAGGCCAGTGGGGTCTGGTTTGCAAAGAAGATCACTCAAGACTAT GGGCAGGATGCAGCTTTCACCGCCATTCTCGACACCTTGGACATCTTCCTGGAGATCGTC ACCAACCCTGATGGCTTTGCCTTCACGCACAGCACGAATCGCATGTGGCGCAAGACTCGG TCCCACACAGCAGGCTCCCTCTGTATTGGCGTGGACCCCAACAGGAACTGGGACGCTGGC TTTGGGTTGTCCGGAGCCAGCAGTAACCCCTGCTCGGAGACTTACCACGGCAAGTTTGCC AATTCCGAAGTGGAGGTCAAGTCCATTGTAGACTTTGTGAAGGACCATGGGAACATCAAG GCCTTCATCTCCATCCACAGCTACTCCCAGCTCCTCATGTATCCCTATGGCTACAAAACA GAACCAGTCCCTGACCAGGATGAGCTGGATCAGCTTTCCAAGGCTGCTGTGACAGCCCTG GCCTCTCTCTACGGGACCAAGTTCAACTATGGCAGCATCATCAAGGCAATTTATCAAGCC AGTGGAAGCACTATTGACTGGACCTACAGCCAGGGCATCAAGTACTCCTTCACCTTCGAG CTCCGGGACACTGGGCGCTATGGCTTCCTGCTGCCAGCCTCCCAGATCATCCCCACAGCC AAGGAGACGTGGCTGGCGCTTCTGACCATCATGGAGCACACCCTGAATCACCCCTACTGA PF00246 Peptidase_M14 PF02244 Propep_M14 function peptidase activity function exopeptidase activity function carboxypeptidase activity function metallocarboxypeptidase activity function catalytic activity function carboxypeptidase A activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:(2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Toluenes Fluorobenzenes Oxanes Aryl Fluorides Sulfonamides Sulfonyls Hydroxamic Acids Polyamines Enolates Ethers Organofluorides benzenesulfonamide fluorobenzene toluene aryl fluoride aryl halide benzene oxane sulfonyl sulfonamide sulfonic acid derivative carboxamide group hydroxamic acid polyamine ether enolate organofluoride amine organohalogen organonitrogen compound logP 0.12 ALOGPS logS -2.5 ALOGPS Water Solubility 1.16e+00 g/l ALOGPS logP 0.76 ChemAxon IUPAC Name (2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-hydroxy-2-(oxan-4-yl)acetamide ChemAxon Traditional IUPAC Name (2R)-2-(4-fluoro-3-methylbenzenesulfonamido)-N-hydroxy-2-(oxan-4-yl)acetamide ChemAxon Molecular Weight 346.374 ChemAxon Monoisotopic Weight 346.099870623 ChemAxon SMILES [H][C@@](NS(=O)(=O)C1=CC(C)=C(F)C=C1)(C1CCOCC1)C(=O)NO ChemAxon Molecular Formula C14H19FN2O5S ChemAxon InChI InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1 ChemAxon InChIKey InChIKey=LUCFRFDOOYLALP-CYBMUJFWSA-N ChemAxon Polar Surface Area (PSA) 104.73 ChemAxon Refractivity 81.08 ChemAxon Polarizability 32.84 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.68 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 4369384 PubChem Substance 99443761 ChemSpider 3571962 PDB 915 BE0001363 Lethal factor Bacillus anthracis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lethal factor Involved in protease activity One of the three proteins composing the anthrax toxin, the agent which infects many mammalian species and that may cause death. LF is the lethal factor that, when associated with PA, causes death. LF is not toxic by itself. It is a protease that cleaves the N-terminal of most dual specificity mitogen-activated protein kinase kinases (MAPKKs or MAP2Ks) (except for MAP2K5). Cleavage invariably occurs within the N-terminal proline-rich region preceding the kinase domain, thus disrupting a sequence involved in directing specific protein-protein interactions necessary for the assembly of signaling complexes. There may be other cytosolic targets of LF involved in cytotoxicity. The proteasome may mediate a toxic process initiated by LF in the cell cytosol involving degradation of unidentified molecules that are essential for macrophage homeostasis. This is an early step in LeTx intoxication, but it is downstream of the cleavage by LF of MEK1 or other putative substrates lef Secreted protein None 5.69 93771.0 Bacillus anthracis GenBank Gene Database M29081 GenBank Protein Database 143144 UniProtKB P15917 UniProt Accession LEF_BACAN Anthrax lethal toxin endopeptidase component EC 3.4.24.83 Lethal factor precursor LF >Lethal factor precursor MNIKKEFIKVISMSCLVTAITLSGPVFIPLVQGAGGHGDVGMHVKEKEKNKDENKRKDEE RNKTQEEHLKEIMKHIVKIEVKGEEAVKKEAAEKLLEKVPSDVLEMYKAIGGKIYIVDGD ITKHISLEALSEDKKKIKDIYGKDALLHEHYVYAKEGYEPVLVIQSSEDYVENTEKALNV YYEIGKILSRDILSKINQPYQKFLDVLNTIKNASDSDGQDLLFTNQLKEHPTDFSVEFLE QNSNEVQEVFAKAFAYYIEPQHRDVLQLYAPEAFNYMDKFNEQEINLSLEELKDQRMLAR YEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDSS DFLSTEEKEFLKKLQIDIRDSLSEEEKELLNRIQVDSSNPLSEKEKEFLKKLKLDIQPYD INQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNINNLT ATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSP DTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNIN QEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNG RFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHE FGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHST DHAERLKVQKNAPKTFQFINDQIKFIINS >2430 bp ATGAATATAAAAAAAGAATTTATAAAAGTAATTAGTATGTCATGTTTAGTAACAGCAATT ACTTTGAGTGGTCCCGTCTTTATCCCCCTTGTACAGGGGGCGGGCGGTCATGGTGATGTA GGTATGCACGTAAAAGAGAAAGAGAAAAATAAAGATGAGAATAAGAGAAAAGATGAAGAA CGAAATAAAACACAGGAAGAGCATTTAAAGGAAATCATGAAACACATTGTAAAAATAGAA GTAAAAGGGGAGGAAGCTGTTAAAAAAGAGGCAGCAGAAAAGCTACTTGAGAAAGTACCA TCTGATGTTTTAGAGATGTATAAAGCAATTGGAGGAAAGATATATATTGTGGATGGTGAT ATTACAAAACATATATCTTTAGAAGCATTATCTGAAGATAAGAAAAAAATAAAAGACATT TATGGGAAAGATGCTTTATTACATGAACATTATGTATATGCAAAAGAAGGATATGAACCC GTACTTGTAATCCAATCTTCGGAAGATTATGTAGAAAATACTGAAAAGGCACTGAACGTT TATTATGAAATAGGTAAGATATTATCAAGGGATATTTTAAGTAAAATTAATCAACCATAT CAGAAATTTTTAGATGTATTAAATACCATTAAAAATGCATCTGATTCAGATGGACAAGAT CTTTTATTTACTAATCAGCTTAAGGAACATCCCACAGACTTTTCTGTAGAATTCTTGGAA CAAAATAGCAATGAGGTACAAGAAGTATTTGCGAAAGCTTTTGCATATTATATCGAGCCA CAGCATCGTGATGTTTTACAGCTTTATGCACCGGAAGCTTTTAATTACATGGATAAATTT AACGAACAAGAAATAAATCTATCCTTGGAAGAACTTAAAGATCAACGGATGCTGTCAAGA TATGAAAAATGGGAAAAGATAAAACAGCACTATCAACACTGGAGCGATTCTTTATCTGAA GAAGGAAGAGGACTTTTAAAAAAGCTGCAGATTCCTATTGAGCCAAAGAAAGATGACATA ATTCATTCTTTATCTCAAGAAGAAAAAGAGCTTCTAAAAAGAATACAAATTGATAGTAGT GATTTTTTATCTACTGAGGAAAAAGAGTTTTTAAAAAAGCTACAAATTGATATTCGTGAT TCTTTATCTGAAGAAGAAAAAGAGCTTTTAAATAGAATACAGGTGGATAGTAGTAATCCT TTATCTGAAAAAGAAAAAGAGTTTTTAAAAAAGCTGAAACTTGATATTCAACCATATGAT ATTAATCAAAGGTTGCAAGATACAGGAGGGTTAATTGATAGTCCGTCAATTAATCTTGAT GTAAGAAAGCAGTATAAAAGGGATATTCAAAATATTGATGCTTTATTACATCAATCCATT GGAAGTACCTTGTACAATAAAATTTATTTGTATGAAAATATGAATATCAATAACCTTACA GCAACCCTAGGTGCGGATTTAGTTGATTCCACTGATAATACTAAAATTAATAGAGGTATT TTCAATGAATTCAAAAAAAATTTCAAATATAGTATTTCTAGTAACTATATGATTGTTGAT ATAAATGAAAGGCCTGCATTAGATAATGAGCGTTTGAAATGGAGAATCCAATTATCACCA GATACTCGAGCAGGATATTTAGAAAATGGAAAGCTTATATTACAAAGAAACATCGGTCTG GAAATAAAGGATGTACAAATAATTAAGCAATCCGAAAAAGAATATATAAGGATTGATGCG AAAGTAGTGCCAAAGAGTAAAATAGATACAAAAATTCAAGAAGCACAGTTAAATATAAAT CAGGAATGGAATAAAGCATTAGGGTTACCAAAATATACAAAGCTTATTACATTCAACGTG CATAATAGATATGCATCCAATATTGTAGAAAGTGCTTATTTAATATTGAATGAATGGAAA AATAATATTCAAAGTGATCTTATAAAAAAGGTAACAAATTACTTAGTTGATGGTAATGGA AGATTTGTTTTTACCGATATTACTCTCCCTAATATAGCTGAACAATATACACATCAAGAT GAGATATATGAGCAAGTTCATTCAAAAGGGTTATATGTTCCAGAATCCCGTTCTATATTA CTCCATGGACCTTCAAAAGGTGTAGAATTAAGGAATGATAGTGAGGGTTTTATACACGAA TTTGGACATGCTGTGGATGATTATGCTGGATATCTATTAGATAAGAACCAATCTGATTTA GTTACAAATTCTAAAAAATTCATTGATATTTTTAAGGAAGAAGGGAGTAATTTAACTTCG TATGGGAGAACAAATGAAGCGGAATTTTTTGCAGAAGCCTTTAGGTTAATGCATTCTACG GACCATGCTGAACGTTTAAAAGTTCAAAAAAATGCTCCGAAAACTTTCCAATTTATTAAC GATCAGATTAAGTTCATTATTAACTCATAA PF09156 Anthrax-tox_M PF07737 ATLF component extracellular region function peptidase activity function catalytic activity function hydrolase activity function metallopeptidase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function binding process proteolysis process metabolism process macromolecule metabolism process interaction between organisms process interspecies interaction between organisms process symbiosis, encompassing mutualism through parasitism process pathogenesis process protein metabolism process cellular protein metabolism process physiological process "
drug:(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol	" experimental This compound belongs to the pyrazolotriazines. These are compounds containing a pyrazolotriazine skeleton, which consists of a pyrazole fused to a triazine. Pyrazolotriazines Organic Compounds Heterocyclic Compounds Pyrazolotriazines Aminotriazines Benzene and Substituted Derivatives Pyrazoles 1,2-Aminoalcohols Polyamines Primary Alcohols Secondary Amines amino-1,3,5-triazine triazine benzene pyrazole azole 1,2-aminoalcohol polyamine secondary amine primary alcohol alcohol amine organonitrogen compound logP 3.21 ALOGPS logS -4.4 ALOGPS Water Solubility 1.32e-02 g/l ALOGPS logP 3.49 ChemAxon IUPAC Name (2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol ChemAxon Traditional IUPAC Name (2R)-2-{[4-(benzylamino)-8-isopropylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol ChemAxon Molecular Weight 354.4493 ChemAxon Monoisotopic Weight 354.216809484 ChemAxon SMILES [H][C@@](CC)(CO)NC1=NC2=C(C=NN2C(NCC2=CC=CC=C2)=N1)C(C)C ChemAxon Molecular Formula C19H26N6O ChemAxon InChI InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 ChemAxon InChIKey InChIKey=SQUNOCMDMIQIQK-OAHLLOKOSA-N ChemAxon Polar Surface Area (PSA) 87.37 ChemAxon Refractivity 116.79 ChemAxon Polarizability 40.38 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.05 ChemAxon pKa (strongest basic) 4.62 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 25190761 PubChem Substance 99444756 ChemSpider 24700216 PDB NNN BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism BE0003734 Cyclin-A2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-A2 Involved in protein binding Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions CCNA2 4q25-q31 Nucleus. Cytoplasm None 6.52 48536.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:1578 GeneCards CCNA2 GenBank Gene Database X51688 GenBank Protein Database 30307 UniProtKB P20248 UniProt Accession CCNA2_HUMAN Cyclin-A >Cyclin-A2 MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAALAVLKSGNPRG LAQQQRPKTRRVAPLKDLPVNDEHVTVPPWKANSKQPAFTIHVDEAEKEAQKKPAESQKI EREDALAFNSAISLPGPRKPLVPLDYPMDGSFESPHTMDMSIVLEDEKPVSVNEVPDYHE DIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYID RFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLK VLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAF HLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHG VSLLNPPETLNL >1299 bp ATGTTGGGCAACTCTGCGCCGGGGCCTGCGACCCGCGAGGCGGGCTCGGCGCTGCTAGCA TTGCAGCAGACGGCGCTCCAAGAGGACCAGGAGAATATCAACCCGGAAAAGGCAGCGCCC GTCCAACAACCGCGGACCCGGGCCGCGCTGGCGGTACTGAAGTCCGGGAACCCGCGGGGT CTAGCGCAGCAGCAGAGGCCGAAGACGAGACGGGTTGCACCCCTTAAGGATCTTCCTGTA AATGATGAGCATGTCACCGTTCCTCCTTGGAAAGCAAACAGTAAACAGCCTGCGTTCACC ATTCATGTGGATGAAGCAGAAAAAGAAGCTCAGAAGAAGCCAGCTGAATCTCAAAAAATA GAGCGTGAAGATGCCCTGGCTTTTAATTCAGCCATTAGTTTACCTGGACCCAGAAAACCA TTGGTCCCTCTTGATTATCCAATGGATGGTAGTTTTGAGTCACCACATACTATGGACATG TCAATTGTATTAGAAGATGAAAAGCCAGTGAGTGTTAATGAAGTACCAGACTACCATGAG GATATTCACACATACCTTAGGGAAATGGAGGTTAAATGTAAACCTAAAGTGGGTTACATG AAGAAACAGCCAGACATCACTAACAGTATGAGAGCTATCCTCGTGGACTGGTTAGTTGAA GTAGGAGAAGAATATAAACTACAGAATGAGACCCTGCATTTGGCTGTGAACTACATTGAT AGGTTCCTGTCTTCCATGTCAGTGCTGAGAGGAAAACTTCAGCTTGTGGGCACTGCTGCT ATGCTGTTAGCCTCAAAGTTTGAAGAAATATACCCCCCAGAAGTAGCAGAGTTTGTGTAC ATTACAGATGATACCTACACCAAGAAACAAGTTCTGAGAATGGAGCATCTAGTTTTGAAA GTCCTTACTTTTGACTTAGCTGCTCCAACAGTAAATCAGTTTCTTACCCAATACTTTCTG CATCAGCAGCCTGCAAACTGCAAAGTTGAAAGTTTAGCAATGTTTTTGGGAGAATTAAGT TTGATAGATGCTGACCCATACCTCAAGTATTTGCCATCAGTTATTGCTGGAGCTGCCTTT CATTTAGCACTCTACACAGTCACGGGACAAAGCTGGCCTGAATCATTAATACGAAAGACT GGATATACCCTGGAAAGTCTTAAGCCTTGTCTCATGGACCTTCACCAGACCTACCTCAAA GCACCACAGCATGCACAACAGTCAATAAGAGAAAAGTACAAAAATTCAAAGTATCATGGT GTTTCTCTCCTCAACCCACCAGAGACACTAAATCTGTAA PF02984 Cyclin_C PF00134 Cyclin_N component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle process regulation of biological process process regulation of physiological process process regulation of cellular physiological process process regulation of cell cycle process regulation of progression through cell cycle "
drug:(2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate	" experimental This compound belongs to the phosphatidic acids. These are glycerophosphates in which the glycerol moeity is bonded to two aliphatic chains through ester linkages. Phosphatidic Acids Organic Compounds Lipids Glycerophospholipids Glycerophosphates Fatty Acid Esters Organophosphate Esters Organic Phosphoric Acids Dicarboxylic Acids and Derivatives Carboxylic Acid Esters Enolates Ethers Polyamines fatty acid ester phosphoric acid ester dicarboxylic acid derivative organic phosphate carboxylic acid ester enolate ether polyamine carboxylic acid derivative logP 2.77 ALOGPS logS -3.3 ALOGPS Water Solubility 2.00e-01 g/l ALOGPS logP 3.88 ChemAxon IUPAC Name [(2R)-2,3-bis(heptanoyloxy)propoxy]phosphonic acid ChemAxon Traditional IUPAC Name (2R)-2,3-bis(heptanoyloxy)propoxyphosphonic acid ChemAxon Molecular Weight 396.4129 ChemAxon Monoisotopic Weight 396.191304544 ChemAxon SMILES [H][C@@](COC(=O)CCCCCC)(COP(O)(O)=O)OC(=O)CCCCCC ChemAxon Molecular Formula C17H33O8P ChemAxon InChI InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1 ChemAxon InChIKey InChIKey=JAXUAGQDLYDLQB-OAHLLOKOSA-N ChemAxon Polar Surface Area (PSA) 119.36 ChemAxon Refractivity 95.75 ChemAxon Polarizability 42.29 ChemAxon Rotatable Bond Count 18 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.32 ChemAxon pKa (strongest basic) -6.7 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23629653 PubChem Substance 99444847 ChemSpider 24700518 PDB PD7 BE0004291 Phospholipase D Streptomyces antibioticus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phospholipase D Involved in NAPE-specific phospholipase D activity A phosphatidylcholine + H(2)O = choline + a phosphatidate Secreted None 6.39 58931.5 Streptomyces antibioticus GenBank Gene Database D16444 GenBank Protein Database 517155 UniProtKB Q53728 UniProt Accession PLD_STRAT Choline phosphatase >Phospholipase D MTSDQRPARLPTHKGKLLAPHRLHRLIPVSVALTTVCAALPSSTAYAADTPPTPHLDAIE RSLRDTSPGLEGSVWQRTDGNRLDAPDGDPAGWLLQTPGCWGDAGCKDRAGTRRLLDKMT RNIADARHTVDISSLAPFPNGGFEDAVVDGLKAVVAAGHSPRVRILVGAAPIYHLNVVPS RYRDELIGKLGAAAGKVTLNVASMTTSKTSLSWNHSKLLVVDGKTAITGGINGWKDDYLD TAHPVSDVDMALSGPAAASAGKYLDTLWDWTCRNASDPAKVWLATSNGASCMPSMEQDEA GSAPAEPTGDVPVIAVGGLGVGIKESDPSSGYHPDLPTAPDTKCTVGLHDNTNADRDYDT VNPEENALRSLIASARSHVEISQQDLNATCPPLPRYDIRTYDTLAGKLAAGVKVRIVVSD PANRGAVGSGGYSQIKSLDEISDTLRTRLVALTGDNEKASRALCGNLQLASFRSSDAAKW ADGKPYALHHKLVSVDDSAFYIGSKNLYPAWLQDFGYIVESPAAAQQLKTELLDPEWKYS QQAAATPAGCPARQAG >1671 bp ATGACCAGTGATCAGCGCCCGGCTCGCCTCCCCACGCACAAAGGCAAGCTCTTGGCTCCT CACCGACTCCACCGCCTGATACCGGTGTCCGTCGCCCTGACGACCGTGTGCGCGGCACTG CCGTCCTCGACGGCCTACGCCGCGGACACACCGCCCACCCCCCATCTGGACGCCATCGAG CGGTCGCTGCGCGACACCTCCCCCGGCCTCGAAGGCTCGGTGTGGCAGCGCACGGACGGC AACCGCCTGGACGCCCCGGACGGCGACCCCGCCGGCTGGCTGCTGCAGACCCCCGGCTGC TGGGGCGACGCCGGCTGCAAGGACCGCGCCGGCACCCGGCGGCTGCTCGACAAGATGACC CGCAACATCGCCGACGCCCGGCACACCGTGGACATCTCCTCGCTGGCCCCCTTCCCCAAC GGCGGGTTCGAGGACGCGGTCGTCGACGGCCTCAAGGCGGTCGTCGCGGCGGGGCACTCC CCGCGGGTGCGCATCCTGGTCGGCGCCGCCCCGATCTACCACCTCAACGTGGTGCCGTCC CGCTACCGCGACGAGCTGATCGGCAAGCTCGGCGCGGCGGCCGGCAAGGTCACGCTCAAC GTCGCCTCGATGACCACGTCCAAGACGTCGCTCTCCTGGAACCACTCCAAGCTCCTCGTG GTCGACGGGAAGACGGCCATCACGGGCGGGATCAACGGCTGGAAGGACGACTACCTCGAC ACCGCCCACCCGGTGTCGGACGTGGACATGGCGCTCAGCGGCCCGGCCGCCGCCTCGGCG GGGAAGTACCTCGACACCCTCTGGGACTGGACCTGCCGCAACGCGTCCGACCCGGCCAAG GTGTGGCTCGCCACGTCGAACGGCGCCTCCTGCATGCCGTCGATGGAGCAGGACGAGGCG GGATCCGCCCCCGCCGAGCCCACCGGTGACGTCCCCGTCATCGCGGTCGGCGGCCTCGGC GTGGGCATCAAGGAGTCCGACCCCTCCTCGGGATACCACCCGGACCTGCCGACGGCCCCG GACACCAAGTGCACCGTGGGGCTGCACGACAACACCAACGCCGACCGCGACTACGACACG GTCAACCCCGAGGAGAACGCGCTGCGTTCGCTCATCGCCAGCGCGCGCAGCCACGTCGAG ATCTCCCAGCAGGACCTCAACGCCACCTGCCCGCCGTTGCCGCGCTACGACATCCGGACC TACGACACCCTCGCGGGCAAGCTGGCCGCCGGGGTCAAGGTCCGCATCGTCGTCAGCGAT CCCGCCAACCGCGGCGCCGTCGGCAGCGGGGGCTACTCCCAGATCAAGTCCCTGGACGAG ATCAGCGACACCCTCCGCACGCGTCTCGTCGCCCTGACCGGCGACAACGAGAAGGCGTCG CGGGCCCTGTGCGGCAACCTGCAGCTCGCCTCGTTCCGCAGCTCGGACGCCGCGAAGTGG GCCGACGGCAAGCCGTACGCGCTGCACCACAAGCTGGTGTCGGTGGACGACTCGGCGTTC TACATCGGCTCCAAGAACCTCTACCCGGCCTGGCTGCAGGACTTCGGCTACATCGTCGAG AGCCCCGCCGCGGCCCAGCAGCTCAAGACCGAGCTGCTCGACCCGGAGTGGAAGTACTCC CAGCAGGCGGCGGCCACCCCGGCCGGCTGCCCGGCTCGCCAGGCGGGCTGA PF00614 PLDc function catalytic activity process metabolism process physiological process "
drug:(2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL	" experimental This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic Compounds Phenylpropanoids and Polyketides Stilbenes Phenylpyrroles Pyrrolopyrimidines Aminopyrimidines and Derivatives Benzene and Substituted Derivatives 1,2-Diols Secondary Alcohols 1,2-Aminoalcohols Polyamines Primary Alcohols Secondary Amines 3-phenylpyrrole 2-phenylpyrrole pyrrolopyrimidine aminopyrimidine pyrimidine substituted pyrrole benzene pyrrole 1,2-aminoalcohol secondary alcohol 1,2-diol secondary amine polyamine primary alcohol alcohol amine organonitrogen compound logP 2.58 ALOGPS logS -4.1 ALOGPS Water Solubility 2.75e-02 g/l ALOGPS logP 2.48 ChemAxon IUPAC Name (2R)-3-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propane-1,2-diol ChemAxon Traditional IUPAC Name (2R)-3-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propane-1,2-diol ChemAxon Molecular Weight 360.4091 ChemAxon Monoisotopic Weight 360.158625904 ChemAxon SMILES [H][C@](O)(CO)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1 ChemAxon Molecular Formula C21H20N4O2 ChemAxon InChI InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1 ChemAxon InChIKey InChIKey=TWEONIHFGKSPLC-MRXNPFEDSA-N ChemAxon Polar Surface Area (PSA) 94.06 ChemAxon Refractivity 106.67 ChemAxon Polarizability 38.77 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.27 ChemAxon pKa (strongest basic) 7.07 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 4369435 PubChem Substance 99444119 ChemSpider 3571997 PDB DF2 BE0003382 Serine/threonine-protein kinase Chk1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase Chk1 Involved in protein kinase activity Required for checkpoint mediated cell cycle arrest in response to DNA damage or the presence of unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. Recognizes the substrate consensus sequence [R-X-X- S/T]. Binds to and phosphorylates CDC25A, CDC25B and CDC25C. Phosphorylation of CDC25A at 'Ser-178' and 'Thr-507' and phosphorylation of CDC25C at 'Ser-216' creates binding sites for 14-3-3 proteins which inhibit CDC25A and CDC25C. Phosphorylation of CDC25A at 'Ser-76', 'Ser-124', 'Ser-178', 'Ser-279' and 'Ser- 293' promotes proteolysis of CDC25A. Inhibition of CDC25 activity leads to increased inhibitory tyrosine phosphorylation of CDK- cyclin complexes and blocks cell cycle progression. Binds to and phosphorylates RAD51 at 'Thr-309', which may enhance the association of RAD51 with chromatin and promote DNA repair by homologous recombination. Binds to and phosphorylates TLK1 at 'Ser-743', which prevents the TLK1-dependent phosphorylation of the chromatin assembly factor ASF1A. This may affect chromatin assembly during S phase or DNA repair. May also phosphorylate multiple sites within the C-terminus of TP53, which promotes activation of TP53 by acetylation and enhances suppression of cellular proliferation CHEK1 11q24-q24 Nucleus. Cytoplasm None 8.38 54420.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1925 GenAtlas CHEK1 GenBank Gene Database AF016582 UniProtKB O14757 UniProt Accession CHK1_HUMAN EC 2.7.11.1 >Serine/threonine-protein kinase Chk1 MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINK MLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVY LHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLK RREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLA LLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDF SPVNSASSEENVKYSSSQPEPRTGLSLWDTSPSYIDKLVQGISFSQPTCPDHMLLNSQLL GTPGSSQNPWQRLVKRMTRFFTKLDADKSYQCLKETCEKLGYQWKKSCMNQVTISTTDRR NNKLIFKVNLLEMDDKILVDFRLSKGDGLEFKRHFLKIKGKLIDIVSSQKVWLPAT >1431 bp ATGGCAGTGCCCTTTGTGGAAGACTGGGACTTGGTGCAAACCCTGGGAGAAGGTGCCTAT GGAGAAGTTCAACTTGCTGTGAATAGAGTAACTGAAGAAGCAGTCGCAGTGAAGATTGTA GATATGAAGCGTGCCGTAGACTGTCCAGAAAATATTAAGAAAGAGATCTGTATCAATAAA ATGCTAAATCATGAAAATGTAGTAAAATTCTATGGTCACAGGAGAGAAGGCAATATCCAA TATTTATTTCTGGAGTACTGTAGTGGAGGAGAGCTTTTTGACAGAATAGAGCCAGACATA GGCATGCCTGAACCAGATGCTCAGAGATTCTTCCATCAACTCATGGCAGGGGTGGTTTAT CTGCATGGTATTGGAATAACTCACAGGGATATTAAACCAGAAAATCTTCTGTTGGATGAA AGGGATAACCTCAAAATCTCAGACTTTGGCTTGGCAACAGTATTTCGGTATAATAATCGT GAGCGTTTGTTGAACAAGATGTGTGGTACTTTACCATATGTTGCTCCAGAACTTCTGAAG AGAAGAGAATTTCATGCAGAACCAGTTGATGTTTGGTCCTGTGGAATAGTACTTACTGCA ATGCTCGCTGGAGAATTGCCATGGGACCAACCCAGTGACAGCTGTCAGGAGTATTCTGAC TGGAAAGAAAAAAAAACATACCTCAACCCTTGGAAAAAAATCGATTCTGCTCCTCTAGCT CTGCTGCATAAAATCTTAGTTGAGAATCCATCAGCAAGAATTACCATTCCAGACATCAAA AAAGATAGATGGTACAACAAACCCCTCAAGAAAGGGGCAAAAAGGCCCCGAGTCACTTCA GGTGGTGTGTCAGAGTCTCCCAGTGGATTTTCTAAGCACATTCAATCCAATTTGGACTTC TCTCCAGTAAACAGTGCTTCTAGTGAAGAAAATGTGAAGTACTCCAGTTCTCAGCCAGAA CCCCGCACAGGTCTTTCCTTATGGGATACCAGCCCCTCATACATTGATAAATTGGTACAA GGGATCAGCTTTTCCCAGCCCACATGTCCTGATCATATGCTTTTGAATAGTCAGTTACTT GGCACCCCAGGATCCTCACAGAACCCCTGGCAGCGGTTGGTCAAAAGAATGACACGATTC TTTACCAAATTGGATGCAGACAAATCTTATCAATGCCTGAAAGAGACTTGTGAGAAGTTG GGCTATCAATGGAAGAAAAGTTGTATGAATCAGGTTACTATATCAACAACTGATAGGAGA AACAATAAACTCATTTTCAAAGTGAATTTGTTAGAAATGGATGATAAAATATTGGTTGAC TTCCGGCTTTCTAAGGGTGATGGATTGGAGTTCAAGAGACACTTCCTGAAGATTAAAGGG AAGCTGATTGATATTGTGAGCAGCCAGAAGGTTTGGCTTCCTGCCACATGA PF00069 Pkinase function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification "
drug:(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Alpha Hydroxy Acids and Derivatives Secondary Alcohols Enolates Carboxylic Acids Polyamines Aldehydes secondary alcohol enolate carboxylic acid derivative carboxylic acid polyamine organonitrogen compound amine alcohol aldehyde logP -0.25 ALOGPS logS -2.3 ALOGPS Water Solubility 1.08e+00 g/l ALOGPS logP -0.19 ChemAxon IUPAC Name (2R)-3-[(benzylcarbamoyl)amino]-2-hydroxypropanoic acid ChemAxon Traditional IUPAC Name (2R)-3-[(benzylcarbamoyl)amino]-2-hydroxypropanoic acid ChemAxon Molecular Weight 238.2399 ChemAxon Monoisotopic Weight 238.095356946 ChemAxon SMILES [H][C@@](O)(CNC(=O)NCC1=CC=CC=C1)C(O)=O ChemAxon Molecular Formula C11H14N2O4 ChemAxon InChI InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1 ChemAxon InChIKey InChIKey=KGFDIRSBGRVEFZ-SECBINFHSA-N ChemAxon Polar Surface Area (PSA) 98.66 ChemAxon Refractivity 59.67 ChemAxon Polarizability 23.78 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.67 ChemAxon pKa (strongest basic) -2.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24820112 PubChem Substance 99444478 PDB J54 BE0003758 Chymotrypsin-like elastase family member 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Chymotrypsin-like elastase family member 1 Involved in calcium ion binding Acts upon elastin CELA1 12q13 Secreted None 8.38 27798.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:3308 GeneCards CELA1 GenBank Gene Database AF120493 GenBank Protein Database 4731318 UniProtKB Q9UNI1 UniProt Accession CELA1_HUMAN Elastase-1 >Chymotrypsin-like elastase family member 1 MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGGTLIRQNWVMT AAHCVDYQKTFRVVAGDHNLSQNDGTEQYVSVQKIVVHPYWNSDNVAAGYDIALLRLAQS VTLNSYVQLGVLPQEGAILANNSPCYITGWGKTKTNGQLAQTLQQAYLPSVDYAICSSSS YWGSTVKNTMVCAGGDGVRSGCQGDSGGPLHCLVNGKYSVHGVTSFVSSRGCNVSRKPTV FTQVSAYISWINNVIASN >777 bp ATGCTGGTCCTTTATGGACACAGCACCCAGGACCTTCCGGAAACCAATGCCCGCGTAGTC GGAGGGACTGAGGCCGGGAGGAATTCCTGGCCCTCTCAGATTTCCCTCCAGTACCGGTCT GGAGGTTCCCGGTATCACACCTGTGGAGGGACCCTTATCAGACAGAACTGGGTGATGACA GCTGCTCACTGCGTGGATTACCAGAAGACTTTCCGCGTGGTGGCTGGAGACCATAACCTG AGCCAGAATGATGGCACTGAGCAGTACGTGAGTGTGCAGAAGATCGTGGTGCATCCATAC TGGAACAGCGATAACGTGGCTGCCGGCTATGACATCGCCCTGCTGCGCCTGGCCCAGAGC GTTACCCTCAATAGCTATGTCCAGCTGGGTGTTCTGCCCCAGGAGGGAGCCATCCTGGCT AACAACAGTCCCTGCTACATCACAGGCTGGGGCAAGACCAAGACCAATGGGCAGCTGGCC CAGACCCTGCAGCAGGCTTACCTGCCCTCTGTGGACTATGCCATCTGCTCCAGCTCCTCC TACTGGGGCTCCACTGTGAAGAACACCATGGTGTGTGCTGGTGGAGATGGAGTTCGCTCT GGATGCCAGGGTGACTCTGGGGGCCCCCTCCATTGCTTGGTGAATGGCAAGTATTCTCTC CATGGAGTGACCAGCTTTGTGTCCAGCCGGGGCTGTAATGTCTCCAGGAAGCCTACAGTC TTCACCCAGGTCTCTGCTTACATCTCCTGGATAAATAATGTCATCGCCTCCAACTGA PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE	" experimental This compound belongs to the phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. Phosphatidylglycerols Organic Compounds Lipids Glycerophospholipids Glycerophosphoglycerols Monosaccharide Phosphates Fatty Acid Esters Trioses Dicarboxylic Acids and Derivatives Organophosphate Esters Organic Phosphoric Acids Carboxylic Acid Esters 1,2-Diols Secondary Alcohols Enolates Ethers Primary Alcohols Polyamines monosaccharide phosphate fatty acid ester monosaccharide dicarboxylic acid derivative triose monosaccharide saccharide organic phosphate phosphoric acid ester 1,2-diol carboxylic acid ester secondary alcohol ether enolate polyamine carboxylic acid derivative primary alcohol alcohol logP 8.02 ALOGPS logS -6.8 ALOGPS Water Solubility 1.05e-04 g/l ALOGPS logP 11.1 ChemAxon IUPAC Name [(2R)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid ChemAxon Traditional IUPAC Name (2R)-2,3-dihydroxypropoxy(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid ChemAxon Molecular Weight 746.9913 ChemAxon Monoisotopic Weight 746.509785132 ChemAxon SMILES CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC ChemAxon Molecular Formula C40H75O10P ChemAxon InChI InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1 ChemAxon InChIKey InChIKey=QGIXWNRQEFVVRM-CTDKCSBDSA-N ChemAxon Polar Surface Area (PSA) 148.82 ChemAxon Refractivity 206.74 ChemAxon Polarizability 89.88 ChemAxon Rotatable Bond Count 40 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.89 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 5288113 PubChem Substance 46507864 PDB DR9 BE0003359 Steroidogenic factor 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Steroidogenic factor 1 Involved in transcription factor activity Seems to be essential for sexual differentiation and formation of the primary steroidogenic tissues. Binds to the Ad4 site found in the promoter region of steroidogenic P-450 genes such as CYP11A, CYP11B and CYP21B. Also regulates the Muellerian inhibiting substance (AMH) gene as well as the AHCH and STAR genes. 5'-YCAAGGYC-3' and 5'-RRAGGTCA-3' are the consensus sequences for the recognition by NR5A1/FTZF1. The SFPQ-NONO- NR5A1/SF-1 complex binds to the CYP17 promoter and regulates basal and cAMP-dependent transcriptional avtivity. Binds phospholipids with a phosphatidylinositol (PI) headgroup, in particular PI(3,4)P2 and PI(3,4,5)P3 NR5A1 9q33 Nucleus None 7.73 51637.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7983 GenAtlas NR5A1 GenBank Gene Database U76388 IUPHAR 632 Guide to Pharmacology 112 UniProtKB Q13285 UniProt Accession STF1_HUMAN Adrenal 4-binding protein Fushi tarazu factor homolog 1 SF-1 Steroid hormone receptor Ad4BP STF-1 >Steroidogenic factor 1 MDYSYDEDLDELCPVCGDKVSGYHYGLLTCESCKGFFKRTVQNNKHYTCTESQSCKIDKT QRKRCPFCRFQKCLTVGMRLEAVRADRMRGGRNKFGPMYKRDRALKQQKKAQIRANGFKL ETGPPMGVPPPPPPAPDYVLPPSLHGPEPKGLAAGPPAGPLGDFGAPALPMAVPGAHGPL AGYLYPAFPGRAIKSEYPEPYASPPQPGLPYGYPEPFSGGPNVPELILQLLQLEPDEDQV RARILGCLQEPTKSRPDQPAAFGLLCRMADQTFISIVDWARRCMVFKELEVADQMTLLQN CWSELLVFDHIYRQVQHGKEGSILLVTGQEVELTTVATQAGSLLHSLVLRAQELVLQLLA LQLDRQEFVCLKFIILFSLDLKFLNNHILVKDAQEKANAALLDYTLCHYPHCGDKFQQLL LCLVEVRALSMQAKEYLYHKHLGNEMPRNNLLIEMLQAKQT >1386 bp ATGGACTATTCGTACGACGAGGACCTGGACGAGCTGTGCCCCGTGTGCGGGGACAAGGTG TCCGGCTACCACTACGGACTGCTCACGTGTGAGAGCTGCAAGGGCTTCTTCAAGCGCACG GTGCAGAACAACAAGCACTACACGTGCACCGAGAGCCAGAGCTGCAAGATCGACAAGACG CAGCGCAAGCGCTGTCCCTTCTGCCGCTTCCAGAAATGCCTGACGGTGGGGATGCGCCTG GAAGCCGTGCGCGCTGACCGTATGAGGGGTGGCCGGAACAAGTTTGGGCCGATGTACAAG CGGGACCGGGCCCTGAAACAGCAGAAGAAGGCACAGATTCGGGCCAATGGCTTCAAGCTG GAGACAGGGCCCCCGATGGGGGTGCCCCCGCCGCCCCCTCCCGCACCGGACTACGTGCTG CCTCCCAGCCTGCATGGGCCTGAGCCCAAGGGCCTGGCCGCCGGTCCACCTGCTGGGCCA CTGGGCGACTTTGGGGCCCCAGCACTGCCCATGGCCGTGCCCGGTGCCCACGGGCCACTG GCTGGCTACCTCTACCCTGCCTTTCCTGGCCGTGCCATCAAGTCTGAGTACCCGGAGCCT TATGCCAGCCCCCCACAGCCTGGGCTGCCGTACGGCTACCCAGAGCCCTTCTCTGGAGGC CCCAACGTGCCTGAGCTCATCCTGCAGCTGCTGCAGCTGGAGCCGGATGAGGACCAGGTG CGGGCCCGCATCTTGGGCTGCCTGCAGGAGCCCACCAAAAGCCGCCCCGACCAGCCGGCG GCCTTCGGCCTCCTGTGCAGAATGGCCGACCAGACCTTCATCTCCATCGTGGACTGGGCA CGCAGGTGCATGGTCTTCAAGGAGCTGGAGGTGGCCGACCAGATGACGCTGCTGCAGAAC TGCTGGAGCGAGCTGCTGGTGTTCGACCACATCTACCGCCAGGTCCAGCACGGCAAGGAG GGCAGCATCCTGCTGGTCACCGGGCAGGAGGTGGAGCTGACCACAGTGGCCACCCAGGCG GGCTCGCTGCTGCACAGCCTGGTGTTGCGGGCGCAGGAGCTGGTGCTGCAGCTGCTTGCG CTGCAGCTGGACCGGCAGGAGTTTGTCTGCCTCAAGTTCATCATCCTCTTCAGCCTGGAT TTGAAGTTCCTGAATAACCACATCCTGGTGAAAGACGCTCAGGAGAAGGCCAACGCCGCC CTGCTTGACTACACCCTGTGCCACTACCCGCACTGCGGGGACAAATTCCAGCAGCTGCTG CTGTGCCTGGTGGAGGTGCGGGCCCTGAGCATGCAGGCCAAGGAGTACCTGTACCACAAG CACCTGGGCAACGAGATGCCCCGCAACAACCTGCTCATCGAAATGCTGCAAGCCAAGCAG ACTTGA PF00104 Hormone_recep PF00105 zf-C4 component membrane-bound organelle component intracellular membrane-bound organelle component nucleus component organelle function signal transducer activity function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process "
drug:(2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid	" experimental This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. Phenylpropanoic Acids Organic Compounds Phenylpropanoids and Polyketides Phenylpropanoic Acids Benzene and Substituted Derivatives Nitro Compounds Polyols Nitronic Acids Enolates Polyamines Carboxylic Acids Carbonyl Hydrates Organic Oxoazanium Compounds benzene nitronic acid nitro compound polyol carbonyl hydrate enolate carboxylic acid derivative carboxylic acid organic oxoazanium polyamine organonitrogen compound amine logP 0.24 ALOGPS logS -2.4 ALOGPS Water Solubility 9.74e-01 g/l ALOGPS logP 1.1 ChemAxon IUPAC Name (2R)-2-benzyl-4,4-dihydroxy-5-nitropentanoic acid ChemAxon Traditional IUPAC Name (2R)-2-benzyl-4,4-dihydroxy-5-nitropentanoic acid ChemAxon Molecular Weight 269.2506 ChemAxon Monoisotopic Weight 269.089937217 ChemAxon SMILES [H][C@@](CC1=CC=CC=C1)(CC(O)(O)C[N+]([O-])=O)C(O)=O ChemAxon Molecular Formula C12H15NO6 ChemAxon InChI InChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1 ChemAxon InChIKey InChIKey=CGGNZMVODZPHHK-SNVBAGLBSA-N ChemAxon Polar Surface Area (PSA) 123.58 ChemAxon Refractivity 64.94 ChemAxon Polarizability 24.95 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.9 ChemAxon pKa (strongest basic) -4.4 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 44176354 PubChem Substance 99443955 PDB BPX BE0003753 Carboxypeptidase A1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carboxypeptidase A1 Amino acid transport and metabolism Release of a C-terminal amino acid, but little or no action with -Asp, -Glu, -Arg, -Lys or -Pro CPA1 7q32 Secreted None 5.55 47139.9 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2296 GeneCards CPA1 GenBank Gene Database X67318 GenBank Protein Database 35330 UniProtKB P15085 UniProt Accession CBPA1_HUMAN >Carboxypeptidase A1 MRGLLVLSVLLGAVFGKEDFVGHQVLRISVADEAQVQKVKELEDLEHLQLDFWRGPAHPG SPIDVRVPFPSIQAVKIFLESHGISYETMIEDVQSLLDEEQEQMFAFRSRARSTDTFNYA TYHTLEEIYDFLDLLVAENPHLVSKIQIGNTYEGRPIYVLKFSTGGSKRPAIWIDTGIHS REWVTQASGVWFAKKITQDYGQDAAFTAILDTLDIFLEIVTNPDGFAFTHSTNRMWRKTR SHTAGSLCIGVDPNRNWDAGFGLSGASSNPCSETYHGKFANSEVEVKSIVDFVKDHGNIK AFISIHSYSQLLMYPYGYKTEPVPDQDELDQLSKAAVTALASLYGTKFNYGSIIKAIYQA SGSTIDWTYSQGIKYSFTFELRDTGRYGFLLPASQIIPTAKETWLALLTIMEHTLNHPY >1260 bp ATGCGGGGGTTGCTGGTGTTGAGTGTCCTGTTGGGGGCTGTCTTTGGCAAGGAGGACTTT GTGGGGCATCAGGTGCTCCGAATCTCTGTAGCCGATGAGGCCCAGGTACAGAAGGTGAAG GAGCTGGAGGACCTGGAGCACCTGCAGCTGGACTTCTGGCGGGGGCCTGCCCACCCTGGC TCCCCCATCGACGTCCGAGTGCCCTTCCCCAGCATCCAGGCGGTCAAGATCTTTCTGGAG TCCCACGGCATCAGCTATGAGACCATGATCGAGGACGTGCAGTCGCTGCTGGACGAGGAG CAGGAGCAGATGTTCGCCTTCCGGTCCCGGGCGCGCTCCACCGACACTTTTAACTACGCC ACCTACCACACCCTGGAGGAGATCTATGACTTCCTGGACCTGCTGGTGGCGGAGAACCCG CACCTTGTCAGCAAGATCCAGATTGGCAACACCTATGAAGGGCGTCCCATTTATGTGCTG AAGTTCAGCACGGGGGGCAGTAAGCGTCCAGCCATCTGGATCGACACGGGCATCCATTCC CGGGAGTGGGTCACCCAGGCCAGTGGGGTCTGGTTTGCAAAGAAGATCACTCAAGACTAT GGGCAGGATGCAGCTTTCACCGCCATTCTCGACACCTTGGACATCTTCCTGGAGATCGTC ACCAACCCTGATGGCTTTGCCTTCACGCACAGCACGAATCGCATGTGGCGCAAGACTCGG TCCCACACAGCAGGCTCCCTCTGTATTGGCGTGGACCCCAACAGGAACTGGGACGCTGGC TTTGGGTTGTCCGGAGCCAGCAGTAACCCCTGCTCGGAGACTTACCACGGCAAGTTTGCC AATTCCGAAGTGGAGGTCAAGTCCATTGTAGACTTTGTGAAGGACCATGGGAACATCAAG GCCTTCATCTCCATCCACAGCTACTCCCAGCTCCTCATGTATCCCTATGGCTACAAAACA GAACCAGTCCCTGACCAGGATGAGCTGGATCAGCTTTCCAAGGCTGCTGTGACAGCCCTG GCCTCTCTCTACGGGACCAAGTTCAACTATGGCAGCATCATCAAGGCAATTTATCAAGCC AGTGGAAGCACTATTGACTGGACCTACAGCCAGGGCATCAAGTACTCCTTCACCTTCGAG CTCCGGGACACTGGGCGCTATGGCTTCCTGCTGCCAGCCTCCCAGATCATCCCCACAGCC AAGGAGACGTGGCTGGCGCTTCTGACCATCATGGAGCACACCCTGAATCACCCCTACTGA PF00246 Peptidase_M14 PF02244 Propep_M14 function peptidase activity function exopeptidase activity function carboxypeptidase activity function metallocarboxypeptidase activity function catalytic activity function carboxypeptidase A activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:(2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Benzamides Benzoyl Derivatives Fluorobenzenes Aryl Fluorides Carboxylic Acid Hydrazides Enolates Carboxylic Acid Amides Polyamines Hydrazines and Derivatives Organofluorides Monoalkylamines benzamide benzoyl fluorobenzene aryl fluoride aryl halide benzene carboxamide group carboxylic acid hydrazide polyamine enolate organofluoride organohalogen hydrazine derivative amine primary amine primary aliphatic amine organonitrogen compound logP 2.33 ALOGPS logS -4.2 ALOGPS Water Solubility 2.36e-02 g/l ALOGPS logP 3.35 ChemAxon IUPAC Name (3R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one ChemAxon Traditional IUPAC Name (3R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one ChemAxon Molecular Weight 419.4401 ChemAxon Monoisotopic Weight 419.182061642 ChemAxon SMILES [H][C@](N)(CC(=O)N1CCCCCN1C(=O)C1=CC=CC=C1)CC1=C(F)C=C(F)C(F)=C1 ChemAxon Molecular Formula C22H24F3N3O2 ChemAxon InChI InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1 ChemAxon InChIKey InChIKey=XXRHRPGYYNOBHO-QGZVFWFLSA-N ChemAxon Polar Surface Area (PSA) 66.64 ChemAxon Refractivity 107.68 ChemAxon Polarizability 40.76 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.48 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16739331 PubChem Substance 99444522 ChemSpider 20570732 PDB KR2 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Fluorobenzenes Aryl Fluorides Triazoles Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Enolates Carboxylic Acids Monoalkylamines Organofluorides Alkyl Fluorides fluorobenzene aryl fluoride benzene aryl halide azole 1,2,4-triazole tertiary carboxylic acid amide tertiary amine carboxamide group enolate polyamine carboxylic acid amine organohalogen organofluoride primary aliphatic amine primary amine alkyl halide alkyl fluoride organonitrogen compound logP 2.16 ALOGPS logS -4.2 ALOGPS Water Solubility 2.79e-02 g/l ALOGPS logP 2.8 ChemAxon IUPAC Name (3R)-3-amino-1-[(4R)-4-methyl-2-(trifluoromethyl)-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one ChemAxon Traditional IUPAC Name (3R)-3-amino-1-[(4R)-4-methyl-2-(trifluoromethyl)-4H,6H,7H-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one ChemAxon Molecular Weight 421.3402 ChemAxon Monoisotopic Weight 421.133729421 ChemAxon SMILES [H][C@](N)(CC(=O)N1CCN2N=C(N=C2[C@@]1([H])C)C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1 ChemAxon Molecular Formula C17H17F6N5O ChemAxon InChI InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1 ChemAxon InChIKey InChIKey=FDEXEPZGMKFCTG-PSASIEDQSA-N ChemAxon Polar Surface Area (PSA) 77.04 ChemAxon Refractivity 102.18 ChemAxon Polarizability 34.86 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.78 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23661697 PubChem Substance 99443552 ChemSpider 24682467 PDB 448 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE	" experimental This compound belongs to the phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Phenylpyrrolidines Organic Compounds Heterocyclic Compounds Pyrrolidines Phenylpyrrolidines Quinolines and Derivatives Phenol Ethers Alkyl Aryl Ethers Pyrrolidones Pyridines and Derivatives Tertiary Carboxylic Acid Amides Pyrroles Hydroxamic Acids Lactams Tertiary Amines Enolates Carboxylic Acids Polyamines phenol ether alkyl aryl ether pyrrolidone pyridine benzene pyrrole tertiary carboxylic acid amide tertiary amine carboxamide group hydroxamic acid lactam carboxylic acid derivative polyamine enolate ether carboxylic acid amine organonitrogen compound logP 3.8 ALOGPS logS -5 ALOGPS Water Solubility 4.14e-03 g/l ALOGPS logP 2.97 ChemAxon IUPAC Name (2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide ChemAxon Traditional IUPAC Name (2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide ChemAxon Molecular Weight 433.4996 ChemAxon Monoisotopic Weight 433.200156367 ChemAxon SMILES [H][C@](C)(N1CC[C@](C)(C1=O)C1=CC=C(OCC2=CC(C)=NC3=CC=CC=C23)C=C1)C(=O)NO ChemAxon Molecular Formula C25H27N3O4 ChemAxon InChI InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1 ChemAxon InChIKey InChIKey=YDMIPBHQKFOFQW-NSYGIPOTSA-N ChemAxon Polar Surface Area (PSA) 91.76 ChemAxon Refractivity 120.08 ChemAxon Polarizability 47.66 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.72 ChemAxon pKa (strongest basic) 5.02 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon ChEBI 40083 PubChem Compound 6914621 PubChem Substance 99443616 ChemSpider 5290501 PDB 541 BE0003754 Disintegrin and metalloproteinase domain-containing protein 17 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Disintegrin and metalloproteinase domain-containing protein 17 Involved in integrin binding Cleaves the membrane-bound precursor of TNF-alpha to its mature soluble form. Responsible for the proteolytic release of several other cell-surface proteins, including p75 TNF-receptor, interleukin 1 receptor type II, p55 TNF-receptor, transforming growth factor-alpha, L-selectin, growth hormone receptor, MUC1 and the amyloid precursor protein. Also involved in the activation of Notch pathway (By similarity) ADAM17 2p25 Membrane 672-692 5.5 93020.2 Human HUGO Gene Nomenclature Committee (HGNC) GNC:195 GeneCards ADAM17 GenBank Gene Database U86755 GenBank Protein Database 1857673 UniProtKB P78536 UniProt Accession ADA17_HUMAN ADAM 17 CD156b antigen Snake venom-like protease TNF-alpha convertase TNF-alpha-converting enzyme >Disintegrin and metalloproteinase domain-containing protein 17 MRQSLLFLTSVVPFVLAPRPPDDPGFGPHQRLEKLDSLLSDYDILSLSNIQQHSVRKRDL QTSTHVETLLTFSALKRHFKLYLTSSTERFSQNFKVVVVDGKNESEYTVKWQDFFTGHVV GEPDSRVLAHIRDDDVIIRINTDGAEYNIEPLWRFVNDTKDKRMLVYKSEDIKNVSRLQS PKVCGYLKVDNEELLPKGLVDREPPEELVHRVKRRADPDPMKNTCKLLVVADHRFYRYMG RGEESTTTNYLIELIDRVDDIYRNTSWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNM AKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANS HGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGL AECAPNEDQGGKYVMYPIAVSGDHENNKMFSNCSKQSIYKTIESKAQECFQERSNKVCGN SRVDEGEECDPGIMYLNNDTCCNSDCTLKEGVQCSDRNSPCCKNCQFETAQKKCQEAINA TCKGVSYCTGNSSECPPPGNAEDDTVCLDLGKCKDGKCIPFCEREQQLESCACNETDNSC KVCCRDLSGRCVPYVDAEQKNLFLRKGKPCTVGFCDMNGKCEKRVQDVIERFWDFIDQLS INTFGKFLADNIVGSVLVFSLIFWIPFSILVHCVDKKLDKQYESLSLFHPSNVEMLSSMD SASVRIIKPFPAPQTPGRLQPAPVIPSAPAAPKLDHQRMDTIQEDPSTDSHMDEDGFEKD PFPNSSTAAKSFEDLTDHPVTRSEKAASFKLQRQNRVDSKETEC >2475 bp ATGAGGCAGTCTCTCCTATTCCTGACCAGCGTGGTTCCTTTCGTGCTGGCGCCGCGACCT CCGGATGACCCGGGCTTCGGCCCCCACCAGAGACTCGAGAAGCTTGATTCTTTGCTCTCA GACTACGATATTCTCTCTTTATCTAATATCCAGCAGCATTCGGTAAGAAAAAGAGATCTA CAGACTTCAACACATGTAGAAACACTACTAACTTTTTCAGCTTTGAAAAGGCATTTTAAA TTATACCTGACATCAAGTACTGAACGTTTTTCACAAAATTTCAAGGTCGTGGTGGTGGAT GGTAAAAACGAAAGCGAGTACACTGTAAAATGGCAGGACTTCTTCACTGGACACGTGGTT GGTGAGCCTGACTCTAGGGTTCTAGCCCACATAAGAGATGATGATGTTATAATCAGAATC AACACAGATGGGGCCGAATATAACATAGAGCCACTTTGGAGATTTGTTAATGATACCAAA GACAAAAGAATGTTAGTTTATAAATCTGAAGATATCAAGAATGTTTCACGTTTGCAGTCT CCAAAAGTGTGTGGTTATTTAAAAGTGGATAATGAAGAGTTGCTCCCAAAAGGGTTAGTA GACAGAGAACCACCTGAAGAGCTTGTTCATCGAGTGAAAAGAAGAGCTGACCCAGATCCC ATGAAGAACACGTGTAAATTATTGGTGGTAGCAGATCATCGCTTCTACAGATACATGGGC AGAGGGGAAGAGAGTACAACTACAAATTACTTAATAGAGCTAATTGACAGAGTTGATGAC ATCTATCGGAACACTTCATGGGATAATGCAGGTTTTAAAGGCTATGGAATACAGATAGAG CAGATTCGCATTCTCAAGTCTCCACAAGAGGTAAAACCTGGTGAAAAGCACTACAACATG GCAAAAAGTTACCCAAATGAAGAAAAGGATGCTTGGGATGTGAAGATGTTGCTAGAGCAA TTTAGCTTTGATATAGCTGAGGAAGCATCTAAAGTTTGCTTGGCACACCTTTTCACATAC CAAGATTTTGATATGGGAACTCTTGGATTAGCTTATGTTGGCTCTCCCAGAGCAAACAGC CATGGAGGTGTTTGTCCAAAGGCTTATTATAGCCCAGTTGGGAAGAAAAATATCTATTTG AATAGTGGTTTGACGAGCACAAAGAATTATGGTAAAACCATCCTTACAAAGGAAGCTGAC CTGGTTACAACTCATGAATTGGGACATAATTTTGGAGCAGAACATGATCCGGATGGTCTA GCAGAATGTGCCCCGAATGAGGACCAGGGAGGGAAATATGTCATGTATCCCATAGCTGTG AGTGGCGATCACGAGAACAATAAGATGTTTTCAAACTGCAGTAAACAATCAATCTATAAG ACCATTGAAAGTAAGGCCCAGGAGTGTTTTCAAGAACGCAGCAATAAAGTTTGTGGGAAC TCGAGGGTGGATGAAGGAGAAGAGTGTGATCCTGGCATCATGTATCTGAACAACGACACC TGCTGCAACAGCGACTGCACGTTGAAGGAAGGTGTCCAGTGCAGTGACAGGAACAGTCCT TGCTGTAAAAACTGTCAGTTTGAGACTGCCCAGAAGAAGTGCCAGGAGGCGATTAATGCT ACTTGCAAAGGCGTGTCCTACTGCACAGGTAATAGCAGTGAGTGCCCGCCTCCAGGAAAT GCTGAAGATGACACTGTTTGCTTGGATCTTGGCAAGTGTAAGGATGGGAAATGCATCCCT TTCTGCGAGAGGGAACAGCAGCTGGAGTCCTGTGCATGTAATGAAACTGACAACTCCTGC AAGGTGTGCTGCAGGGACCTTTCTGGCCGCTGTGTGCCCTATGTCGATGCTGAACAAAAG AACTTATTTTTGAGGAAAGGAAAGCCCTGTACAGTAGGATTTTGTGACATGAATGGCAAA TGTGAGAAACGAGTACAGGATGTAATTGAACGATTTTGGGATTTCATTGACCAGCTGAGC ATCAATACTTTTGGAAAGTTTTTAGCAGACAACATCGTTGGGTCTGTCCTGGTTTTCTCC TTGATATTTTGGATTCCTTTCAGCATTCTTGTCCATTGTGTGGATAAGAAATTGGATAAA CAGTATGAATCTCTGTCTCTGTTTCACCCCAGTAACGTCGAAATGCTGAGCAGCATGGAT TCTGCATCGGTTCGCATTATCAAACCCTTTCCTGCGCCCCAGACTCCAGGCCGCCTGCAG CCTGCCCCTGTGATCCCTTCGGCGCCAGCAGCTCCAAAACTGGACCACCAGAGAATGGAC ACCATCCAGGAAGACCCCAGCACAGACTCACATATGGACGAGGATGGGTTTGAGAAGGAC CCCTTCCCAAATAGCAGCACAGCTGCCAAGTCATTTGAGGATCTCACGGACCATCCGGTC ACCAGAAGTGAAAAGGCTGCCTCCTTTAAACTGCAGCGTCAGAATCGTGTTGACAGCAAA GAAACAGAGTGCTAA PF01421 Reprolysin PF00200 Disintegrin component extracellular matrix component extracellular matrix (sensu Metazoa) function catalytic activity function peptidase activity function hydrolase activity function endopeptidase activity function ion binding function metallopeptidase activity function cation binding function metalloendopeptidase activity function transition metal ion binding function zinc ion binding function binding process cellular protein metabolism process metabolism process macromolecule metabolism process proteolysis process physiological process process protein metabolism "
drug:(2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidinecarboxamides Boronic Acids Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Carboxylic Acids Dialkylamines Enolates Organoboron Compounds pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative boronic acid pyrrolidine tertiary carboxylic acid amide tertiary amine boronic acid derivative carboxamide group polyamine secondary amine secondary aliphatic amine enolate carboxylic acid amine organic metalloid moeity organonitrogen compound organoboron compound logP -0.52 ALOGPS logS -0.85 ALOGPS Water Solubility 3.02e+01 g/l ALOGPS logP -0.062 ChemAxon IUPAC Name [(2R)-1-{[(2S)-pyrrolidin-2-yl]carbonyl}pyrrolidin-2-yl]boronic acid ChemAxon Traditional IUPAC Name (2R)-1-{[(2S)-pyrrolidin-2-yl]carbonyl}pyrrolidin-2-ylboronic acid ChemAxon Molecular Weight 212.054 ChemAxon Monoisotopic Weight 212.133222886 ChemAxon SMILES [H][C@]1(CCCN1C(=O)[C@]1([H])CCCN1)B(O)O ChemAxon Molecular Formula C9H17BN2O3 ChemAxon InChI InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1 ChemAxon InChIKey InChIKey=XSBZZZGVAIXJLD-YUMQZZPRSA-N ChemAxon Polar Surface Area (PSA) 72.8 ChemAxon Refractivity 50.91 ChemAxon Polarizability 22.55 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest basic) 9.82 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10198228 PubChem Substance 99443953 ChemSpider 8373728 PDB BPR BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Benzenesulfonamides Naphthalenes Sulfonyls Sulfonamides Hydroxamic Acids Enolates Polyamines acene amphetamine or derivative naphthalene benzenesulfonamide benzene sulfonic acid derivative sulfonyl sulfonamide carboxamide group hydroxamic acid polyamine enolate amine organonitrogen compound logP 3.14 ALOGPS logS -6 ALOGPS Water Solubility 4.31e-04 g/l ALOGPS logP 3.67 ChemAxon IUPAC Name (2R)-N-hydroxy-3-(naphthalen-2-yl)-2-(naphthalene-2-sulfonamido)propanamide ChemAxon Traditional IUPAC Name (2R)-N-hydroxy-3-(naphthalen-2-yl)-2-(naphthalene-2-sulfonamido)propanamide ChemAxon Molecular Weight 420.481 ChemAxon Monoisotopic Weight 420.114377828 ChemAxon SMILES [H][C@](CC1=CC2=C(C=CC=C2)C=C1)(NS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1)C(=O)NO ChemAxon Molecular Formula C23H20N2O4S ChemAxon InChI InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1 ChemAxon InChIKey InChIKey=MMOUXLMPQFMDRD-JOCHJYFZSA-N ChemAxon Polar Surface Area (PSA) 95.5 ChemAxon Refractivity 114.8 ChemAxon Polarizability 43.4 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.69 ChemAxon pKa (strongest basic) -5.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9823454 PubChem Substance 99444332 ChemSpider 7999201 PDB GVR BE0004110 UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase Cell wall/membrane/envelope biogenesis Involved in the biosynthesis of lipid A, a phosphorylated glycolipid that anchors the lipopolysaccharide to the outer membrane of the cell lpxC Cytoplasmic None 5.0 33434.8 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GeneCards lpxC GenBank Gene Database U19797 GenBank Protein Database 6715617 UniProtKB P47205 UniProt Accession LPXC_PSEAE Protein envA UDP-3-O-acyl-GlcNAc deacetylase >UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase MIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFCRTDLDPVVEIPARAENVGET TMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQ EQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTS FVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKIL DAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRPA AAV >960 bp ATGAACCTTTGCCTCGATAGCCTGCTGAACGGCACCCAGGATCCCAAGGCGTTCGGCCGT GTCGCCGTGCTGTTCGGCGGCAAGAGCGCCGAGCGCGAGGTGTCGCTGAAGTCCGGCGCG ATGGTCCTGCAATCCCTGCTGGCCGCCGGGGTCGATGCCTTCGGCATCGATGTCGGCGAA GACCTGCTGCAACGCCTGGTCGAGGAGAAGATCGACCGTGCCTTCATCATTCTCCACGGT CGTGGCGGCGAGGATGGCAGCATGCAGGGCCTGCTCGAGTGCGCGGGCATTCCCTACACC GGCAGCGGCGTGCTGGCCTCGGCGCTGGCGATGGACAAGCTGCGGACCAAGCGGGTCTGG CTCAGCCTCGGCCTGCCGACCCCGGACTACGCGGTGCTGGCCAGCGAGGATGACTGCCGC GAAGCGGCGCAGCGACTGGGTTTCCCGCTGATCGTCAAGCCGGCTCACGAAGGCTCGAGC ATCGGCATGGCCAAGGTCGGCGGGCTCGACGAATTGATCGCGGCGTGGCGCGAAGCGGCC CGCTACGACTCGCAGGTGCTGGTCGAGCAGTGGATCAGCGGCCCGGAATTCACCGTGGCG ACCTTGCGCGGGCAGGTGCTGCCGGCGATCCGCCTGGGCACGCCGCACACCTTCTACGAC TACGACGCCAAGTACCTGGCCAGCGATACCCGCTACCAGGTGCCCTGCGGTCTCGACGAG GCCAAGGAACGCGAGCTGAAGGAACTCACCGCGCGCGCCTGCGACGCCCTGGGCATCCAG GGCTGGGGGCGGGCGGACGTGATGCAGGACGCCGAAGGGCGTTTCTGGCTGCTTGAAGTC AACACCGCACCGGGCATGACCGACCACAGCCTGGTGCCTATGGCCGCGCGGGCCGCCGGC CTGGATTTCCAGCAACTGGTGCTGGCGATCCTGGCCGATAGCCGCGAGGCGAGGGGATAA PF03331 LpxC function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase activity function catalytic activity process metabolism process primary metabolism process lipid metabolism process cellular lipid metabolism process lipid A metabolism process physiological process process lipid A biosynthesis "
drug:(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide	" experimental This compound belongs to the phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine. Phenylpropylamines Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylpropylamines Indanes Phenols and Derivatives Secondary Carboxylic Acid Amides Secondary Alcohols Hydroxamic Acids Polyamines Enols Enolates Carboxylic Acids phenol derivative secondary alcohol hydroxamic acid secondary carboxylic acid amide carboxamide group carboxylic acid derivative carboxylic acid polyamine enolate enol alcohol amine organonitrogen compound logP 0.7 ALOGPS logS -3.4 ALOGPS Water Solubility 1.62e-01 g/l ALOGPS logP 1.22 ChemAxon IUPAC Name (2R)-N-hydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide ChemAxon Traditional IUPAC Name (2R)-N-hydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide ChemAxon Molecular Weight 370.3991 ChemAxon Monoisotopic Weight 370.152871824 ChemAxon SMILES [H][C@](CC(=O)NO)(CC1=CC(O)=CC=C1)C(=O)N[C@@]1([H])C2=C(C[C@@]1([H])O)C=CC=C2 ChemAxon Molecular Formula C20H22N2O5 ChemAxon InChI InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1 ChemAxon InChIKey InChIKey=VXDKQRWTOJFQKH-BJZITVGISA-N ChemAxon Polar Surface Area (PSA) 118.89 ChemAxon Refractivity 98.65 ChemAxon Polarizability 38.08 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 8.79 ChemAxon pKa (strongest basic) -0.99 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 11143173 PubChem Substance 99443308 ChemSpider 9318285 PDB 099 BE0003730 A disintegrin and metalloproteinase with thrombospondin motifs 5 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown A disintegrin and metalloproteinase with thrombospondin motifs 5 Involved in integrin binding Cleaves aggrecan, a cartilage proteoglycan, and may be involved in its turnover. May play an important role in the destruction of aggrecan in arthritic diseases. May play a role in proteolytic processing mostly during the peri-implantation period ADAMTS5 21q21.3 Secreted, extracellular space, extracellular matrix (By similarity) None 9.01 101714.9 Human HUGO Gene Nomenclature Committee (HGNC) GNC:221 GeneCards ADAMTS5 GenBank Gene Database AF142099 GenBank Protein Database 5733438 UniProtKB Q9UNA0 UniProt Accession ATS5_HUMAN A disintegrin and metalloproteinase with thrombospondin motifs 11 ADAM-TS 11 ADAM-TS 5 ADAM-TS5 ADAMTS-11 ADAMTS-5 ADMP-2 Aggrecanase-2 >A disintegrin and metalloproteinase with thrombospondin motifs 5 MLLGWASLLLCAFRLPLAAVGPAATPAQDKAGQPPTAAAAAQPRRRQGEEVQERAEPPGH PHPLAQRRRSKGLVQNIDQLYSGGGKVGYLVYAGGRRFLLDLERDGSVGIAGFVPAGGGT SAPWRHRSHCFYRGTVDASPRSLAVFDLCGGLDGFFAVKHARYTLKPLLRGPWAEEEKGR VYGDGSARILHVYTREGFSFEALPPRASCETPASTPEAHEHAPAHSNPSGRAALASQLLD QSALSPAGGSGPQTWWRRRRRSISRARQVELLLVADASMARLYGRGLQHYLLTLASIANR LYSHASIENHIRLAVVKVVVLGDKDKSLEVSKNAATTLKNFCKWQHQHNQLGDDHEEHYD AAILFTREDLCGHHSCDTLGMADVGTICSPERSCAVIEDDGLHAAFTVAHEIGHLLGLSH DDSKFCEETFGSTEDKRLMSSILTSIDASKPWSKCTSATITEFLDDGHGNCLLDLPRKQI LGPEELPGQTYDATQQCNLTFGPEYSVCPGMDVCARLWCAVVRQGQMVCLTKKLPAVEGT PCGKGRICLQGKCVDKTKKKYYSTSSHGNWGSWGSWGQCSRSCGGGVQFAYRHCNNPAPR NNGRYCTGKRAIYRSCSLMPCPPNGKSFRHEQCEAKNGYQSDAKGVKTFVEWVPKYAGVL PADVCKLTCRAKGTGYYVVFSPKVTDGTECRPYSNSVCVRGKCVRTGCDGIIGSKLQYDK CGVCGGDNSSCTKIVGTFNKKSKGYTDVVRIPEGATHIKVRQFKAKDQTRFTAYLALKKK NGEYLINGKYMISTSETIIDINGTVMNYSGWSHRDDFLHGMGYSATKEILIVQILATDPT KPLDVRYSFFVPKKSTPKVNSVTSHGSNKVGSHTSQPQWVTGPWLACSRTCDTGWHTRTV QCQDGNRKLAKGCPLSQRPSAFKQCLLKKC >2793 bp ATGCTGCTCGGGTGGGCGTCCCTGCTGCTGTGCGCGTTCCGCCTGCCCCTGGCCGCGGTC GGCCCCGCCGCGACACCTGCCCAGGATAAAGCCGGGCAGCCTCCGACTGCTGCAGCAGCC GCCCAGCCCCGCCGGCGGCAGGGGGAGGAGGTGCAGGAGCGAGCCGAGCCTCCCGGCCAC CCGCACCCCCTGGCGCAGCGGCGCAGGAGCAAGGGGCTGGTGCAGAACATCGACCAACTC TACTCCGGCGGCGGCAAGGTGGGCTACCTCGTCTACGCGGGCGGCCGGAGGTTCCTCTTG GACCTGGAGCGAGATGGTTCGGTGGGCATTGCTGGCTTCGTGCCCGCAGGAGGCGGGACG AGTGCGCCCTGGCGCCACCGGAGCCACTGCTTCTATCGGGGCACAGTGGACGCTAGTCCC CGCTCTCTGGCTGTCTTTGACCTCTGTGGGGGTCTCGACGGCTTCTTCGCGGTCAAGCAC GCGCGCTACACCCTAAAGCCACTGCTGCGCGGACCCTGGGCGGAGGAAGAAAAGGGGCGC GTGTACGGGGATGGGTCCGCACGGATCCTGCACGTCTACACCCGCGAGGGCTTCAGCTTC GAGGCCCTGCCGCCGCGCGCCAGCTGCGAAACCCCCGCGTCCACACCGGAGGCCCACGAG CATGCTCCGGCGCACAGCAACCCGAGCGGACGCGCAGCACTGGCCTCGCAGCTCTTGGAC CAGTCCGCTCTCTCGCCCGCTGGGGGCTCAGGACCGCAGACGTGGTGGCGGCGGCGGCGC CGCTCCATCTCCCGGGCCCGCCAGGTGGAGCTGCTTCTGGTGGCTGACGCGTCCATGGCG CGGTTGTATGGCCGGGGCCTGCAGCATTACCTGCTGACCCTGGCCTCCATCGCCAATAGG CTGTACAGCCATGCTAGCATCGAGAACCACATCCGCCTGGCCGTGGTGAAGGTGGTGGTG CTAGGCGACAAGGACAAGAGCCTGGAAGTGAGCAAGAACGCTGCCACCACACTCAAGAAC TTTTGCAAGTGGCAGCACCAACACAACCAGCTGGGAGATGACCATGAGGAGCACTACGAT GCAGCTATCCTGTTTACTCGGGAGGATTTATGTGGGCATCATTCATGTGACACCCTGGGA ATGGCAGACGTTGGGACCATATGTTCTCCAGAGCGCAGCTGTGCTGTGATTGAAGACGAT GGCCTCCACGCAGCCTTCACTGTGGCTCACGAAATCGGACATTTACTTGGCCTCTCCCAT GACGATTCCAAATTCTGTGAAGAGACCTTTGGTTCCACAGAAGATAAGCGCTTAATGTCT TCCATCCTTACCAGCATTGATGCATCTAAGCCCTGGTCCAAATGCACTTCAGCCACCATC ACAGAATTCCTGGATGATGGCCATGGTAACTGTTTGCTGGACCTACCACGAAAGCAGATC CTGGGCCCCGAAGAACTCCCAGGACAGACCTACGATGCCACCCAGCAGTGCAACCTGACA TTCGGGCCTGAGTACTCCGTGTGTCCCGGCATGGATGTCTGTGCTCGCCTGTGGTGTGCT GTGGTACGCCAGGGCCAGATGGTCTGTCTGACCAAGAAGCTGCCTGCGGTGGAAGGGACG CCTTGTGGAAAGGGGAGAATCTGCCTGCAGGGCAAATGTGTGGACAAAACCAAGAAAAAA TATTATTCAACGTCAAGCCATGGCAACTGGGGATCTTGGGGATCCTGGGGCCAGTGTTCT CGCTCATGTGGAGGAGGAGTGCAGTTTGCCTATCGTCACTGTAATAACCCTGCTCCCAGA AACAACGGACGCTACTGCACAGGGAAGAGGGCCATCTACCGCTCCTGCAGTCTCATGCCC TGCCCACCCAATGGTAAATCATTTCGTCATGAACAGTGTGAGGCCAAAAATGGCTATCAG TCTGATGCAAAAGGAGTCAAAACTTTTGTGGAATGGGTTCCCAAATATGCAGGTGTCCTG CCAGCGGATGTGTGCAAGCTGACCTGCAGAGCCAAGGGCACTGGCTACTATGTGGTATTT TCTCCAAAGGTGACCGATGGCACTGAATGTAGGCCGTACAGTAATTCCGTCTGCGTCCGG GGGAAGTGTGTGAGAACTGGCTGTGACGGCATCATTGGCTCAAAGCTGCAGTATGACAAG TGCGGAGTATGTGGAGGAGACAACTCCAGCTGTACAAAGATTGTTGGAACCTTTAATAAG AAAAGTAAGGGTTACACTGACGTGGTGAGGATTCCTGAAGGGGCAACCCACATAAAAGTT CGACAGTTCAAAGCCAAAGACCAGACTAGATTCACTGCCTATTTAGCCCTGAAAAAGAAA AACGGTGAGTACCTTATCAATGGAAAGTACATGATCTCCACTTCAGAGACTATCATTGAC ATCAATGGAACAGTCATGAACTATAGCGGTTGGAGCCACAGGGATGACTTCCTGCATGGC ATGGGCTACTCTGCCACGAAGGAAATTCTAATAGTGCAGATTCTTGCAACAGACCCCACT AAACCATTAGATGTCCGTTATAGCTTTTTTGTTCCCAAGAAGTCCACTCCAAAAGTAAAC TCTGTCACTAGTCATGGCAGCAATAAAGTGGGATCACACACTTCGCAGCCGCAGTGGGTC ACGGGCCCATGGCTCGCCTGCTCTAGGACCTGTGACACAGGTTGGCACACCAGAACGGTG CAGTGCCAGGATGGAAACCGGAAGTTAGCAAAAGGATGTCCTCTCTCCCAAAGGCCTTCT GCGTTTAAGCAATGCTTGTTGAAGAAATGTTAG PF00090 TSP_1 PF01562 Pep_M12B_propep PF01421 Reprolysin PF05986 ADAM_spacer1 component extracellular matrix function cation binding function transition metal ion binding function zinc ion binding function binding function catalytic activity function peptidase activity function endopeptidase activity function hydrolase activity function metallopeptidase activity function ion binding function metalloendopeptidase activity process protein metabolism process physiological process process cellular protein metabolism process metabolism process proteolysis process macromolecule metabolism "
drug:(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzene and Substituted Derivatives Primary Carboxylic Acid Amides Hemiaminals Secondary Amines Nitriles Alkylthiols Enolates Polyamines Carboxylic Acids Organofluorides Alkyl Fluorides benzene hemiaminal primary carboxylic acid amide carboxamide group alkylthiol carboxylic acid secondary amine polyamine enolate nitrile carbonitrile organofluoride organohalogen amine organonitrogen compound alkyl halide alkyl fluoride logP 3.57 ALOGPS logS -4.1 ALOGPS Water Solubility 3.04e-02 g/l ALOGPS logP 2.51 ChemAxon IUPAC Name (2S)-2-[(R)-{[3,5-bis(trifluoromethyl)phenyl]amino}(sulfanyl)methyl]-2-cyanoacetamide ChemAxon Traditional IUPAC Name (2S)-2-[(R)-{[3,5-bis(trifluoromethyl)phenyl]amino}(sulfanyl)methyl]-2-cyanoacetamide ChemAxon Molecular Weight 357.275 ChemAxon Monoisotopic Weight 357.037051845 ChemAxon SMILES [H][C@](S)(NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)[C@@]([H])(C#N)C(N)=O ChemAxon Molecular Formula C12H9F6N3OS ChemAxon InChI InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8-,10+/m0/s1 ChemAxon InChIKey InChIKey=ZTUMRSFHUOBXAC-WCBMZHEXSA-N ChemAxon Polar Surface Area (PSA) 78.91 ChemAxon Refractivity 73.33 ChemAxon Polarizability 27.01 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 6.87 ChemAxon pKa (strongest basic) 1.58 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937036 PubChem Substance 99443384 PDB 221 BE0003752 Genome polyprotein Hepatitis C virus subtype 1b # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Genome polyprotein Involved in ATP binding Cytoplasmic None 8.14 327008.3 Hepatitis C virus subtype 1b GenBank Gene Database AF333324 GenBank Protein Database 12831193 UniProtKB Q99AU2 UniProt Accession Q99AU2_9HEPC >Genome polyprotein MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRATRKTSERSQPRG RRQPIPKARRPEGRTWAQPGYPWPLYGNEGMGWAGWLLSPRGSRPSWGPTDPRRRSRNLG KVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLA LLSCLTIPASAYEVRNVSGIYHVTNDCSNSSIVYEAADMIMHTPGCVPCVRESNFSRCWV ALTPTLAARNSSIPTTTIRRHVDLLVGAAALCSAMYVGDLCGSVFLVSQLFTFSPRRYET VQDCNCSIYPGHVSGHRMAWDMMMNWSPTTALVVSQLLRIPQAVVDMVAGAHWGVLAGLA YYSMVGNWAKVLIVMLLFAGVDGHTHVTGGRVASSTQSLVSWLSQGPSQKIQLVNTNGSW HINRTALNCNDSLQTGFIAALFYAHRFNASGCPERMASCRPIDKFAQGWGPITHVVPNIS DQRPYCWHYAPQPCGIVPASQVCGPVYCFTPSPVVVGTTDRSGVPTYSWGENETDVLLLN NTRPPQGNWFGCTWMNSTGFTKTCGGPPCNIGGVGNNTLICPTDCFRKHPEATYTKCGSG PWLTPRCLVDYPYRLWHYPCTINFTIFKVRMYVGGVEHRLNAACNWTRGERCDLEDRDRS ELSPLLLSTTEWQVLPCSFTTLPALSTGLIHLHQNIVDVQYLYGVGSVVVSVVIKWEYVL LLFLLLADARVCACLWMMLLIAQAEATLENLVVLNAASVAGAHGLLSFLVFFCAAWYIKG RLVPGAAYALYGVWPLLLLLLALPPRAYAMDREMAASCGGAVFVGLVLLTLSPYYKVFLA RLIWWLQYFITRAEAHLQVWVPPLNVRGGRDAIILLTCAVHPELIFDITKLLLAILGPLM VLQAGITRVPYFVRAQGLIHACMLVRKVAGGHYVQMAFMKLGALTGTYIYNHLTPLRDWA HAGLRDLAVAVEPVVFSDMETKIITWGADTAACGDIILGLPVSARRGKEILLGPADSLEG RGWRLLAPITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWT VYHGAGSKTLAGPKGPITQMYTNVDQDLVGWQAPPGARSLTPCTCGSSDLYLVTRHADVI PVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHAVGIFRAAVCTRGVAKAVDFVPVES METTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAA TLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHS TDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAI PIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDAL MTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYR FVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWES VFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHG PTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTSTWVLVGGVLAALAAYCLTTGSV VIVGRIILSGRPAIVPDRELLYQEFDEMEECATHLPYIEQGMQLAEQFKQKALGLLQTAT KQAEAAAPVVESKWRALETFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTASITSP LTTQSTLLFNILGGWVAAQLAPPSAASAFVGAGIAGAAVGSIGLGKVLVDILAGYGAGVA GALVAFKVMSGEMPSTEDLVNLLPAILSPGALVVGVVCAAILRRHVGPGEGAVQWMNRLI AFASRGNHVSPTHYVPESDAAARVTQILSSLTITQLLKRLHQWINEDCSTPCSGSWLRDV WDWICTVLTDFKTWLQSKLLPQLPGVPFFSCQRGYKGVWRGDGIMQTTCPCGAQITGHVK NGSMRIVGPKTCSNTWHGTFPINAYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFH YVTGMTTDNVKCPCQVPAPEFFSEVDGVRLHRYAPACRPLLREEVTFQVGLNQYLVGSQL PCEPEPDVAVLTSMLTDPSHITAETAKRRLARGSPPSLASSSASQLSAPSLKATCTTHHV SPDADLIEANLLWRQEMGGNITRVESENKVVVLDSFDPLRAEEDEREVSVPAEILRKSKK FPAAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPIKAPPIPPPRRKRTVVLTESSV SSALAELATKTFGSSESSAVDSGTATALPDQASDDGDKGSDVESYSSMPPLEGEPGDPDL SDGSWSTVSEEASEDVVCCSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATT SRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKF GYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIV FPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDT RCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRA SGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTE AMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETAR HTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQ IIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATC GKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYHSLSRARPRWFMLCLLLLSV GVGIYLLPNR >9033 bp ATGAGCACAAATCCTAAACCTCAAAGAAAAACCAAACGTAACACCAACCGCCGCCCACAG GACGTTAAGTTCCCGGGCGGTGGTCAGATCGTTGGTGGAGTTTACCTGTTGCCGCGCAGG GGCCCCAGGTTGGGTGTGCGCGCGACTAGGAAGACTTCCGAGCGGTCGCAACCTCGTGGA AGGCGACAACCTATCCCCAAGGCTCGCCGGCCCGAGGGTAGGACCTGGGCTCAGCCCGGG TACCCTTGGCCCCTCTATGGCAACGAGGGTATGGGGTGGGCAGGATGGCTCCTGTCACCC CGTGGCTCTCGGCCTAGTTGGGGCCCCACAGACCCCCGGCGTAGGTCGCGTAATTTGGGT AAGGTCATCGATACCCTTACATGCGGCTTCGCCGACCTCATGGGGTACATTCCGCTTGTC GGCGCCCCCCTAGGAGGCGCTGCCAGGGCCCTGGCGCATGGCGTCCGGGTTCTGGAGGAC GGCGTGAACTATGCAACAGGGAATCTGCCCGGTTGCTCTTTCTCTATCTTCCTCTTAGCT TTGCTGTCTTGTTTGACCATCCCAGCTTCCGCTTACGAGGTGCGCAACGTGTCCGGGATA TACCATGTCACGAACGACTGCTCCAACTCAAGTATTGTGTATGAGGCAGCGGACATGATC ATGCACACCCCCGGGTGCGTGCCCTGCGTCCGGGAGAGTAATTTCTCCCGTTGCTGGGTA GCGCTCACTCCCACGCTCGCGGCCAGGAACAGCAGCATCCCCACCACGACAATACGACGC CACGTCGATTTGCTCGTTGGGGCGGCTGCTCTCTGTTCCGCTATGTACGTTGGGGATCTC TGCGGATCCGTTTTTCTCGTCTCCCAGCTGTTCACCTTCTCACCTCGCCGGTATGAGACG GTACAAGATTGCAATTGCTCAATCTATCCCGGCCACGTATCAGGTCACCGCATGGCTTGG GATATGATGATGAACTGGTCACCTACAACGGCCCTAGTGGTATCGCAGCTACTCCGGATC CCACAAGCCGTCGTGGACATGGTGGCGGGGGCCCACTGGGGTGTCCTAGCGGGCCTTGCC TACTATTCCATGGTGGGGAACTGGGCTAAGGTCTTGATTGTGATGCTACTCTTTGCTGGC GTTGACGGGCACACCCACGTGACAGGGGGAAGGGTAGCCTCCAGCACCCAGAGCCTCGTG TCCTGGCTCTCACAAGGGCCATCTCAGAAAATCCAACTCGTGAACACCAACGGCAGCTGG CACATCAACAGGACCGCTCTGAATTGCAATGACTCCCTCCAAACTGGGTTCATTGCTGCG CTGTTCTACGCACACAGGTTCAACGCGTCCGGATGTCCAGAGCGCATGGCCAGCTGCCGC CCCATCGACAAGTTCGCTCAGGGGTGGGGTCCCATCACTCACGTTGTGCCTAACATCTCG GACCAGAGGCCTTATTGCTGGCACTATGCACCCCAACCGTGCGGTATTGTACCCGCGTCG CAGGTGTGTGGCCCAGTGTATTGCTTCACCCCGAGTCCTGTTGTGGTGGGGACGACCGAC CGTTCCGGAGTCCCCACGTATAGCTGGGGGGAGAATGAGACAGACGTGCTGCTACTCAAC AACACGCGGCCGCCGCAAGGCAACTGGTTCGGCTGTACATGGATGAATAGCACCGGGTTC ACCAAGACGTGCGGGGGCCCCCCGTGTAACATCGGGGGGGTTGGCAACAACACCTTGATT TGCCCCACGGATTGCTTCCGAAAGCACCCCGAGGCCACTTACACCAAATGCGGCTCGGGT CCTTGGTTGACACCTAGGTGTCTAGTTGACTACCCATACAGACTTTGGCACTACCCCTGC ACTATCAATTTTACCATCTTCAAGGTCAGGATGTACGTGGGGGGCGTGGAGCACAGGCTC AACGCCGCGTGCAATTGGACCCGAGGAGAGCGCTGTGACCTGGAGGACAGGGATAGATCA GAGCTTAGCCCGCTGCTATTGTCTACAACGGAGTGGCAGGTACTGCCCTGTTCCTTTACC ACCCTACCGGCTCTGTCCACTGGATTGATCCACCTCCATCAGAATATCGTGGACGTGCAA TACCTGTACGGTGTAGGGTCAGTGGTTGTCTCCGTCGTAATCAAATGGGAGTATGTTCTG CTGCTCTTCCTTCTCCTGGCGGACGCGCGCGTCTGTGCCTGCTTGTGGATGATGCTGCTG ATAGCCCAGGCTGAGGCCACCTTAGAGAACCTGGTGGTCCTCAATGCGGCGTCTGTGGCC GGAGCGCATGGCCTTCTCTCCTTCCTCGTGTTCTTCTGCGCCGCCTGGTACATCAAAGGC AGGCTGGTCCCTGGGGCGGCATATGCTCTCTATGGCGTATGGCCGTTGCTCCTGCTCTTG CTGGCTTTACCACCACGAGCTTATGCCATGGACCGAGAGATGGCTGCATCGTGCGGAGGC GCGGTTTTTGTAGGTCTGGTACTCTTGACCTTGTCACCATACTATAAGGTGTTCCTCGCT AGGCTCATATGGTGGTTACAATATTTTATCACCAGGGCCGAGGCGCACTTGCAAGTGTGG GTCCCCCCTCTTAATGTTCGGGGAGGCCGCGATGCCATCATCCTCCTTACATGCGCGGTC CATCCAGAGCTAATCTTTGACATCACCAAACTCCTGCTCGCCATACTCGGTCCGCTCATG GTGCTCCAAGCTGGCATAACCAGAGTGCCGTACTTCGTGCGCGCTCAAGGGCTCATTCAT GCATGCATGTTAGTGCGGAAGGTCGCTGGGGGTCATTATGTCCAAATGGCCTTCATGAAG CTGGGCGCGCTGACAGGCACGTACATTTACAACCATCTTACCCCGCTACGGGATTGGGCC CACGCGGGCCTACGAGACCTTGCGGTGGCAGTGGAGCCCGTCGTCTTCTCCGACATGGAG ACCAAGATCATCACCTGGGGAGCAGACACCGCGGCGTGTGGGGACATCATCTTGGGTCTG CCCGTCTCCGCCCGAAGGGGAAAGGAGATACTCCTGGGCCCGGCCGATAGTCTTGAAGGG CGGGGGTGGCGACTCCTCGCGCCCATCACGGCCTACTCCCAACAGACGCGGGGCCTACTT GGTTGCATCATCACTAGCCTTACAGGCCGGGACAAGAACCAGGTCGAGGGAGAGGTTCAG GTGGTTTCCACCGCAACACAATCCTTCCTGGCGACCTGCGTCAACGGCGTGTGTTGGACC GTTTACCATGGTGCTGGCTCAAAGACCTTAGCCGGCCCAAAGGGGCCAATCACCCAGATG TACACTAATGTGGACCAGGACCTCGTCGGCTGGCAGGCGCCCCCCGGGGCGCGTTCCTTG ACACCATGCACCTGTGGCAGCTCAGACCTTTACTTGGTCACGAGACATGCTGACGTCATT CCGGTGCGCCGGCGGGGCGACAGTAGGGGGAGCCTGCTCTCCCCCAGGCCTGTCTCCTAC TTGAAGGGCTCTTCGGGTGGTCCACTGCTCTGCCCTTCGGGGCACGCTGTGGGCATCTTC CGGGCTGCCGTATGCACCCGGGGGGTTGCGAAGGCGGTGGACTTTGTGCCCGTAGAGTCC ATGGAAACTACTATGCGGTCTCCGGTCTTCACGGACAACTCATCCCCCCCGGCCGTACCG CAGTCATTTCAAGTGGCCCACCTACACGCTCCCACTGGCAGCGGCAAGAGTACTAAAGTG CCGGCTGCATATGCAGCCCAAGGGTACAAGGTGCTCGTCCTCAATCCGTCCGTTGCCGCT ACCTTAGGGTTTGGGGCGTATATGTCTAAGGCACACGGTATTGACCCCAACATCAGAACT GGGGTAAGGACCATTACCACAGGCGCCCCCGTCACATACTCTACCTATGGCAAGTTTCTT GCCGATGGTGGTTGCTCTGGGGGCGCTTATGACATCATAATATGTGATGAGTGCCATTCA ACTGACTCGACTACAATCTTGGGCATCGGCACAGTCCTGGACCAAGCGGAGACGGCTGGA GCGCGGCTTGTCGTGCTCGCCACCGCTACGCCTCCGGGATCGGTCACCGTGCCACACCCA AACATCGAGGAGGTGGCCCTGTCTAATACTGGAGAGATCCCCTTCTATGGCAAAGCCATC CCCATTGAAGCCATCAGGGGGGGAAGGCATCTCATTTTCTGTCATTCCAAGAAGAAGTGC GACGAGCTCGCCGCAAAGCTGTCAGGCCTCGGAATCAACGCTGTGGCGTATTACCGGGGG CTCGATGTGTCCGTCATACCAACTATCGGAGACGTCGTTGTCGTGGCAACAGACGCTCTG ATGACGGGCTATACGGGCGACTTTGACTCAGTGATCGACTGTAACACATGTGTCACCCAG ACAGTCGACTTCAGCTTGGATCCCACCTTCACCATTGAGACGACGACCGTGCCTCAAGAC GCAGTGTCGCGCTCGCAGCGGCGGGGTAGGACTGGCAGGGGTAGGAGAGGCATCTACAGG TTTGTGACTCCGGGAGAACGGCCCTCGGGCATGTTCGATTCCTCGGTCCTGTGTGAGTGC TATGACGCGGGCTGTGCTTGGTACGAGCTCACCCCCGCCGAGACCTCGGTTAGGTTGCGG GCCTACCTGAACACACCAGGGTTGCCCGTTTGCCAGGACCACCTGGAGTTCTGGGAGAGT GTCTTCACAGGCCTCACCCACATAGATGCACACTTCTTGTCCCAGACCAAGCAGGCAGGA GACAACTTCCCCTACCTGGTAGCATACCAAGCCACGGTGTGCGCCAGGGCTCAGGCCCCA CCTCCATCATGGGATCAAATGTGGAAGTGTCTCATACGGCTGAAACCTACGCTGCACGGG CCAACACCCTTGCTGTACAGGCTGGGAGCCGTCCAAAATGAGGTCACCCTCACCCACCCC ATAACCAAATACATCATGGCATGCATGTCGGCTGACCTGGAGGTCGTCACTAGCACCTGG GTGCTGGTGGGCGGAGTCCTTGCAGCTCTGGCCGCGTATTGCCTGACAACAGGCAGTGTG GTCATTGTGGGTAGGATTATCTTGTCCGGGAGGCCGGCTATTGTTCCCGACAGGGAGCTT CTCTACCAGGAGTTCGATGAAATGGAAGAGTGCGCCACGCACCTCCCTTACATTGAGCAG GGAATGCAGCTCGCCGAGCAGTTCAAGCAGAAAGCGCTCGGGTTACTGCAAACAGCCACC AAACAAGCGGAGGCTGCTGCTCCCGTGGTGGAGTCCAAGTGGCGAGCCCTTGAGACATTC TGGGCGAAGCACATGTGGAATTTCATCAGCGGGATACAGTACTTAGCAGGCTTATCCACT CTGCCTGGGAACCCCGCAATAGCATCATTGATGGCATTCACAGCCTCTATCACCAGCCCG CTCACCACCCAAAGTACCCTCCTGTTTAACATCTTGGGGGGGTGGGTGGCTGCCCAACTC GCCCCCCCCAGCGCCGCTTCGGCTTTCGTGGGCGCCGGCATCGCCGGTGCGGCTGTTGGC AGCATAGGCCTTGGGAAGGTGCTTGTGGACATTCTGGCGGGTTATGGAGCAGGAGTGGCC GGCGCGCTCGTGGCCTTTAAGGTCATGAGCGGCGAGATGCCCTCTACCGAGGACCTGGTC AATCTACTTCCTGCCATCCTCTCTCCTGGCGCCCTGGTCGTCGGGGTCGTGTGTGCAGCA ATACTGCGTCGGCACGTGGGTCCGGGAGAGGGGGCTGTGCAGTGGATGAACCGGCTGATA GCGTTCGCCTCGCGGGGTAATCACGTTTCCCCCACGCACTATGTGCCTGAGAGCGACGCC GCAGCGCGTGTTACTCAGATCCTCTCCAGCCTTACCATCACTCAGCTGCTGAAAAGGCTC CACCAGTGGATTAATGAGGACTGCTCCACACCGTGTTCCGGCTCGTGGCTAAGGGATGTT TGGGACTGGATATGCACGGTGTTGACTGACTTCAAGACCTGGCTCCAGTCCAAGCTCCTG CCGCAGCTACCGGGAGTCCCTTTTTTCTCGTGCCAACGCGGGTACAAGGGAGTCTGGCGG GGAGACGGCATCATGCAAACCACCTGCCCATGTGGAGCACAGATCACCGGACATGTCAAA AACGGTTCCATGAGGATCGTCGGGCCTAAGACCTGCAGCAACACGTGGCATGGAACATTC CCCATCAACGCATACACCACGGGCCCCTGCACACCCTCTCCAGCGCCAAACTATTCTAGG GCGCTGTGGCGGGTGGCCGCTGAGGAGTACGTGGAGGTCACGCGGGTGGGGGATTTCCAC TACGTGACGGGCATGACCACTGACAACGTAAAGTGCCCATGCCAGGTTCCGGCTCCTGAA TTCTTCTCGGAGGTGGACGGAGTGCGGTTGCACAGGTACGCTCCGGCGTGCAGGCCTCTC CTACGGGAGGAGGTTACATTCCAGGTCGGGCTCAACCAATACCTGGTTGGGTCACAGCTA CCATGCGAGCCCGAACCGGATGTAGCAGTGCTCACTTCCATGCTCACCGACCCCTCCCAC ATCACAGCAGAAACGGCTAAGCGTAGGTTGGCCAGGGGGTCTCCCCCCTCCTTGGCCAGC TCTTCAGCTAGCCAGTTGTCTGCGCCTTCCTTGAAGGCGACATGCACTACCCACCATGTC TCTCCGGACGCTGACCTCATCGAGGCCAACCTCCTGTGGCGGCAGGAGATGGGCGGGAAC ATCACCCGCGTGGAGTCGGAGAACAAGGTGGTAGTCCTGGACTCTTTCGACCCGCTTCGA GCGGAGGAGGATGAGAGGGAAGTATCCGTTCCGGCGGAGATCCTGCGGAAATCCAAGAAG TTCCCCGCAGCGATGCCCATCTGGGCGCGCCCGGATTACAACCCTCCACTGTTAGAGTCC TGGAAGGACCCGGACTACGTCCCTCCGGTGGTGCACGGGTGCCCGTTGCCACCTATCAAG GCCCCTCCAATACCACCTCCACGGAGAAAGAGGACGGTTGTCCTAACAGAGTCCTCCGTG TCTTCTGCCTTAGCGGAGCTCGCTACTAAGACCTTCGGCAGCTCCGAATCATCGGCCGTC GACAGCGGCACGGCGACCGCCCTTCCTGACCAGGCCTCCGACGACGGTGACAAAGGATCC GACGTTGAGTCGTACTCCTCCATGCCCCCCCTTGAGGGGGAACCGGGGGACCCCGATCTC AGTGACGGGTCTTGGTCTACCGTGAGCGAGGAAGCTAGTGAGGATGTCGTCTGCTGCTCA ATGTCCTACACATGGACAGGCGCCTTGATCACGCCATGCGCTGCGGAGGAAAGCAAGCTG CCCATCAACGCGTTGAGCAACTCTTTGCTGCGCCACCATAACATGGTTTATGCCACAACA TCTCGCAGCGCAGGCCTGCGGCAGAAGAAGGTCACCTTTGACAGACTGCAAGTCCTGGAC GACCACTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCTAAA CTCCTATCCGTAGAGGAAGCCTGCAAGCTGACGCCCCCACATTCGGCCAAATCCAAGTTT GGCTATGGGGCAAAGGACGTCCGGAACCTATCCAGCAAGGCCGTTAACCACATCCACTCC GTGTGGAAGGACTTGCTGGAAGACACTGTGACACCAATTGACACCACCATCATGGCAAAA AATGAGGTTTTCTGTGTCCAACCAGAGAAAGGAGGCCGTAAGCCAGCCCGCCTTATCGTA TTCCCAGATCTGGGAGTCCGTGTATGCGAGAAGATGGCCCTCTATGATGTGGTCTCCACC CTTCCTCAGGTCGTGATGGGCTCCTCATACGGATTCCAGTACTCTCCTGGGCAGCGAGTC GAGTTCCTGGTGAATACCTGGAAATCAAAGAAAAACCCCATGGGCTTTTCATATGACACT CGCTGTTTCGACTCAACGGTCACCGAGAACGACATCCGTGTTGAGGAGTCAATTTACCAA TGTTGTGACTTGGCCCCCGAAGCCAGACAGGCCATAAAATCGCTCACAGAGCGGCTTTAT ATCGGGGGTCCTCTGACTAATTCAAAAGGGCAGAACTGCGGTTATCGCCGGTGCCGCGCG AGCGGCGTGCTGACGACTAGCTGCGGTAACACCCTCACATGTTACTTGAAGGCCTCTGCA GCCTGTCGAGCTGCGAAGCTCCAGGACTGCACGATGCTCGTGAACGGAGACGACCTTGTC GTTATCTGTGAAAGCGCGGGAACCCAAGAGGACGCGGCGAGCCTACGAGTCTTCACGGAG GCTATGACTAGGTACTCTGCCCCCCCCGGGGACCCGCCCCAACCAGAATACGACTTGGAG CTGATAACATCATGTTCCTCCAATGTGTCGGTCGCCCACGATGCATCAGGCAAAAGGGTG TACTACCTCACCCGTGATCCCACCACCCCCCTCGCACGGGCTGCGTGGGAAACAGCTAGA CACACTCCAGTTAACTCCTGGCTAGGCAACATTATCATGTATGCGCCCACTTTGTGGGCA AGGATGATTCTGATGACTCACTTCTTCTCCATCCTTCTAGCACAGGAGCAACTTGAAAAA GCCCTGGACTGCCAGATCTACGGGGCCTGTTACTCCATTGAGCCACTTGACCTACCTCAG ATCATTGAACGACTCCATGGCCTTAGCGCATTTTCACTCCATAGTTACTCTCCAGGTGAG ATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCACCCTTGCGAGTCTGGAGA CATCGGGCCAGGAGCGTCCGCGCTAGGCTACTGTCCCAGGGGGGGAGGGCCGCCACTTGT GGCAAGTACCTCTTCAACTGGGCAGTGAAGACCAAACTCAAACTCACTCCAATCCCGGCT GCGTCCCAGCTGGACTTGTCCGGCTGGTTCGTTGCTGGTTACAGCGGGGGAGACATATAT CACAGCCTGTCTCGTGCCCGACCCCGCTGGTTCATGCTGTGCCTACTCCTACTTTCTGTA GGGGTAGGCATCTACCTGCTCCCCAACCGATGA PF01543 HCV_capsid PF01542 HCV_core PF01539 HCV_env PF01560 HCV_NS1 PF01538 HCV_NS2 PF01006 HCV_NS4a PF01001 HCV_NS4b PF01506 HCV_NS5a PF08300 HCV_NS5a_1a PF08301 HCV_NS5a_1b PF02907 Peptidase_S29 PF00998 RdRP_3 component viral capsid component virion component viral envelope function hydrolase activity function nucleotide binding function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function transferase activity function nucleotidyltransferase activity function binding function ATP binding function transferase activity, transferring phosphorus-containing groups function serine-type peptidase activity function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process interaction between organisms process interspecies interaction between organisms process transcription process physiological process process symbiosis, encompassing mutualism through parasitism process interaction with host process metabolism process virus-host interaction process viral life cycle process cellular metabolism process transformation of host cell by virus "
drug:(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine	" experimental This compound belongs to the benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Benzimidazoles Organic Compounds Heterocyclic Compounds Benzimidazoles Fluorobenzenes Aryl Fluorides N-substituted Imidazoles Sulfones Sulfoxides Polyamines Monoalkylamines Organofluorides fluorobenzene aryl fluoride aryl halide benzene n-substituted imidazole sulfonyl imidazole sulfone azole sulfoxide polyamine organofluoride organohalogen amine primary amine primary aliphatic amine organonitrogen compound logP 1.8 ALOGPS logS -4 ALOGPS Water Solubility 3.89e-02 g/l ALOGPS logP 1.86 ChemAxon IUPAC Name (11R,12R)-5-methanesulfonyl-11-(2,4,5-trifluorophenyl)-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine ChemAxon Traditional IUPAC Name (11R,12R)-5-methanesulfonyl-11-(2,4,5-trifluorophenyl)-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine ChemAxon Molecular Weight 395.399 ChemAxon Monoisotopic Weight 395.091532076 ChemAxon SMILES [H][C@]1(N)CN2C(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)=NC1=CC(=CC=C21)S(C)(=O)=O ChemAxon Molecular Formula C18H16F3N3O2S ChemAxon InChI InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1 ChemAxon InChIKey InChIKey=HJJAYSSCWGUPKO-ABAIWWIYSA-N ChemAxon Polar Surface Area (PSA) 77.98 ChemAxon Refractivity 94.04 ChemAxon Polarizability 37.98 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 19.67 ChemAxon pKa (strongest basic) 8.86 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11710963 PubChem Substance 99443664 ChemSpider 9885685 PDB 677 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides N-acyl Amines Beta Amino Acids and Derivatives Thiazolecarboxamides Hydroxamic Acids Secondary Carboxylic Acid Amides Carboxylic Acids Enolates Polyamines beta amino acid or derivative thiazolecarboxylic acid or derivative thiazolecarboxamide azole thiazole carboxamide group secondary carboxylic acid amide hydroxamic acid carboxylic acid polyamine enolate amine organonitrogen compound logP 0.88 ALOGPS logS -4.4 ALOGPS Water Solubility 2.01e-02 g/l ALOGPS logP 0.52 ChemAxon IUPAC Name (2R,3R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazol-2-ylformamido)methyl]butanediamide ChemAxon Traditional IUPAC Name (2R,3R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazol-2-ylformamido)methyl]butanediamide ChemAxon Molecular Weight 455.572 ChemAxon Monoisotopic Weight 455.220239881 ChemAxon SMILES [H][C@@](CNC(=O)C1=NC=CS1)(C(=O)NO)[C@@]([H])(CC(C)C)C(=O)N[C@]([H])(C(=O)NC)C(C)(C)C ChemAxon Molecular Formula C20H33N5O5S ChemAxon InChI InChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1 ChemAxon InChIKey InChIKey=GAHIXYNNFMCKFQ-HZSPNIEDSA-N ChemAxon Polar Surface Area (PSA) 149.52 ChemAxon Refractivity 115.67 ChemAxon Polarizability 47.95 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 8.85 ChemAxon pKa (strongest basic) 0.38 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PDB WR2 BE0003872 Disintegrin and metalloproteinase domain-containing protein 28 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Disintegrin and metalloproteinase domain-containing protein 28 Involved in metalloendopeptidase activity May play a role in the adhesive and proteolytic events that occur during lymphocyte emigration or may function in ectodomain shedding of lymphocyte surface target proteins, such as FASL and CD40L. May be involved in sperm maturation ADAM28 8p21.2 Isoform 2:Secreted 666-686 6.8 87180.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:206 GeneCards ADAM28 GenBank Gene Database AF137334 GenBank Protein Database 4583505 UniProtKB Q9UKQ2 UniProt Accession ADA28_HUMAN ADAM 28 eMDC II Epididymial metalloproteinase-like, disintegrin-like, and cysteine-rich protein II MDC-L Metalloproteinase-like, disintegrin-like, and cysteine-rich protein L >Disintegrin and metalloproteinase domain-containing protein 28 MLQGLLPVSLLLSVAVSAIKELPGVKKYEVVYPIRLHPLHKREAKEPEQQEQFETELKYK MTINGKIAVLYLKKNKNLLAPGYTETYYNSTGKEITTSPQIMDDCYYQGHILNEKVSDAS ISTCRGLRGYFSQGDQRYFIEPLSPIHRDGQEHALFKYNPDEKNYDSTCGMDGVLWAHDL QQNIALPATKLVKLKDRKVQEHEKYIEYYLVLDNGEFKRYNENQDEIRKRVFEMANYVNM LYKKLNTHVALVGMEIWTDKDKIKITPNASFTLENFSKWRGSVLSRRKRHDIAQLITATE LAGTTVGLAFMSTMCSPYSVGVVQDHSDNLLRVAGTMAHEMGHNFGMFHDDYSCKCPSTI CVMDKALSFYIPTDFSSCSRLSYDKFFEDKLSNCLFNAPLPTDIISTPICGNQLVEMGED CDCGTSEECTNICCDAKTCKIKATFQCALGECCEKCQFKKAGMVCRPAKDECDLPEMCNG KSGNCPDDRFQVNGFPCHHGKGHCLMGTCPTLQEQCTELWGPGTEVADKSCYNRNEGGSK YGYCRRVDDTLIPCKANDTMCGKLFCQGGSDNLPWKGRIVTFLTCKTFDPEDTSQEIGMV ANGTKCGDNKVCINAECVDIEKAYKSTNCSSKCKGHAVCDHELQCQCEEGWIPPDCDDSS VVFHFSIVVGVLFPMAVIFVVVAMVIRHQSSREKQKKDQRPLSTTGTRPHKQKRKPQMVK AVQPQEMSQMKPHVYDLPVEGNEPPASFHKDTNALPPTVFKDNPMSTPKDSNPEA >2328 bp ATGTTGCAAGGTCTCCTGCCAGTCAGTCTCCTCCTCTCTGTTGCAGTAAGTGCTATAAAA GAACTCCCTGGGGTGAAGAAGTATGAAGTGGTTTATCCTATAAGACTTCATCCACTGCAT AAAAGAGAGGCCAAAGAGCCAGAGCAACAGGAACAATTTGAAACTGAATTAAAGTATAAA ATGACAATTAATGGAAAAATTGCAGTGCTTTATTTGAAAAAAAACAAGAACCTCCTTGCA CCAGGCTACACGGAAACATATTATAATTCCACTGGAAAGGAGATCACCACAAGCCCACAA ATTATGGATGATTGTTATTATCAAGGACATATTCTTAATGAAAAGGTTTCTGACGCTAGC ATCAGCACATGTAGGGGTCTAAGGGGCTACTTCAGTCAGGGGGATCAAAGATACTTTATT GAACCTTTAAGCCCCATACATCGGGATGGACAGGAGCATGCACTCTTCAAGTATAACCCT GATGAAAAGAATTATGACAGCACCTGTGGGATGGATGGTGTGTTGTGGGCCCACGATTTG CAGCAGAACATTGCCCTACCTGCCACCAAACTAGTAAAATTGAAAGACAGGAAGGTTCAG GAACATGAGAAATACATAGAATATTATCTGGTCCTGGATAATGGTGAGTTTAAAAGGTAC AATGAGAATCAAGATGAGATCAGAAAGAGGGTATTTGAGATGGCTAATTATGTCAACATG CTTTATAAAAAGCTCAATACTCATGTGGCCTTAGTTGGTATGGAAATCTGGACTGACAAG GATAAGATAAAGATAACCCCAAATGCAAGCTTCACCTTGGAGAATTTTTCTAAATGGAGG GGGAGTGTTCTCTCAAGAAGAAAGCGTCATGATATTGCTCAGTTAATCACAGCAACAGAA CTTGCTGGAACGACTGTGGGTCTTGCATTTATGTCTACAATGTGTTCTCCTTATTCTGTT GGCGTTGTTCAGGACCACAGCGATAATCTTCTTAGAGTTGCAGGGACAATGGCACATGAA ATGGGCCACAACTTTGGAATGTTTCATGACGACTATTCTTGCAAGTGTCCTTCTACAATA TGTGTGATGGACAAAGCACTGAGCTTCTATATACCCACAGACTTCAGTTCCTGCAGCCGT CTCAGCTATGACAAGTTTTTTGAAGATAAATTATCAAATTGCCTCTTTAATGCTCCATTG CCTACAGATATCATATCCACTCCAATTTGTGGGAACCAGTTGGTGGAAATGGGAGAGGAC TGTGATTGTGGGACATCTGAGGAATGTACCAATATTTGCTGTGATGCTAAGACATGTAAA ATCAAAGCAACTTTTCAATGTGCATTAGGAGAATGTTGTGAAAAATGCCAATTTAAAAAG GCTGGGATGGTGTGCAGACCAGCAAAAGATGAGTGCGACCTGCCTGAAATGTGTAATGGT AAATCTGGTAATTGTCCTGATGATAGATTCCAAGTCAATGGCTTCCCTTGCCATCACGGG AAGGGCCACTGCTTGATGGGCACATGCCCCACACTGCGGGAGCAGTGCACAGAGCTGTGG GGACCAGGAACTGAGGTTGCAGATAAGTCATGTTACAACAGGAATGAAGGTGGGTCAAAG TACGGGTACTGTCGCAGAGTGGATGACACACTCATTCCCTGCAAAGCAAATGATACCATG TGTGGGAAGTTGTTCTGTCAAGGTGGGTCGGATAATTTGCCCTGGAAAGGACGGATAGTG ACTTTCCTGACATGTAAAACATTTGATCCTGAAGACACAAGTCAAGAAATAGGCATGGTG GCCAATGGAACTAAGTGTGGCGATAACAAGGTTTGCATTAATGCAGAATGTGTGGATATT GAGAAAGCCTACAAATCAACCAATTGCTCATCCAAGTGCAAAGGACATGCTGTGTGTGAC CATGAGCTCCAGTGTCAATGTGAGGAAGGATGGATCCCTCCCGACTGCGATGACTCCTCA GTGGTCTTCCACTTCTCCATTGTGGTTGGGGTGCTGTTCCCAATGGCGGTCATTTTTGTG GTGGTTGCTATGGTAATCCGGCACCAGAGCTCCAGAGAAAAGCAGAAGAAAGATCAGAGG CCACTATCTACCACTGGCACCAGGCCACACAAACAGAAGAGGAAACCCCAGATGGTAAAG GCTGTTCAACCCCAAGAGATGAGTCAGATGAAGCCCCATGTGTATGATCTGCCAGTAGAA GGCAATGAGCCCCCAGCCTCTTTTCATAAAGACACAAACGCACTTCCCCCTACTGTTTTC AAGGATAATCCAATGTCTACACCTAAGGACTCAAATCCAGAAGCATGA PF01562 Pep_M12B_propep PF01421 Reprolysin PF00200 Disintegrin PF08516 ADAM_CR component extracellular matrix component extracellular matrix (sensu Metazoa) function ion binding function metallopeptidase activity function cation binding function metalloendopeptidase activity function transition metal ion binding function zinc ion binding function binding function catalytic activity function peptidase activity function hydrolase activity function endopeptidase activity process macromolecule metabolism process proteolysis process physiological process process protein metabolism process cellular protein metabolism process metabolism "
drug:(2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL	" experimental This compound belongs to the piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Piperidines Organic Compounds Heterocyclic Compounds Piperidines Tertiary Amines Secondary Alcohols 1,2-Diols Polyamines Primary Alcohols polyol 1,2-diol secondary alcohol tertiary amine primary alcohol polyamine amine alcohol organonitrogen compound logP 1.3 ALOGPS logS -1.5 ALOGPS Water Solubility 9.58e+00 g/l ALOGPS logP 1.04 ChemAxon IUPAC Name (2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol ChemAxon Traditional IUPAC Name (2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol ChemAxon Molecular Weight 289.4109 ChemAxon Monoisotopic Weight 289.225308485 ChemAxon SMILES [H][C@]1(O)CN(CCCCCCCCC)[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O ChemAxon Molecular Formula C15H31NO4 ChemAxon InChI InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1 ChemAxon InChIKey InChIKey=FTSCEGKYKXESFF-LXTVHRRPSA-N ChemAxon Polar Surface Area (PSA) 84.16 ChemAxon Refractivity 78.75 ChemAxon Polarizability 34.57 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.9 ChemAxon pKa (strongest basic) 8.37 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 501640 PubChem Substance 99444754 ChemSpider 438794 PDB NND BE0000978 Glucosylceramidase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glucosylceramidase Involved in glucosylceramidase activity D-glucosyl-N-acylsphingosine + H(2)O = D- glucose + N-acylsphingosine GBA 1q21 Lysosome; lysosomal membrane; peripheral membrane protein; lumenal side. Note=Interaction with sapon None 7.66 59717.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4177 GenAtlas GBA GeneCards GBA GenBank Gene Database M16328 GenBank Protein Database 183008 UniProtKB P04062 UniProt Accession GLCM_HUMAN Acid beta-glucosidase Alglucerase Beta-glucocerebrosidase D-glucosyl-N-acylsphingosine glucohydrolase EC 3.2.1.45 Glucosylceramidase precursor Imiglucerase >Glucosylceramidase precursor MEFSSPSREECPKPLSRVSIMAGSLTGLLLLQAVSWASGARPCIPKSFGYSSVVCVCNAT YCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGF GGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDD FQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQP GDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIA RDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAK ATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDW NLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQK NDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQ >1551 bp ATGGCTGGCAGCCTCACAGGTTTGCTTCTACTTCAGGCAGTGTCGTGGGCATCAGGTGCC CGCCCCTGCATCCCTAAAAGCTTCGGCTACAGCTCGGTGGTGTGTGTCTGCAATGCCACA TACTGTGACTCCTTTGACCCCCCGACCTTTCCTGCCCTTGGTACCTTCAGCCGCTATGAG AGTACACGCAGTGGGCGACGGATGGAGCTGAGTATGGGGCCCATCCAGGCTAATCACACG GGCACAGGCCTGCTACTGACCCTGCAGCCAGAACAGAAGTTCCAGAAAGTGAAGGGATTT GGAGGGGCCATGACAGATGCTGCTGCTCTCAACATCCTTGCCCTGTCACCCCCTGCCCAA AATTTGCTACTTAAATCGTACTTCTCTGAAGAAGGAATCGGATATAACATCATCCGGGTA CCCATGGCCAGCTGTGACTTCTCCATCCGCACCTACACCTATGCAGACACCCCTGATGAT TTCCAGTTGCACAACTTCAGCCTCCCAGAGGAAGATACCAAGCTCAAGATACCCCTGATT CACCGAGCCCTGCAGTTGGCCCAGCGTCCCGTTTCACTCCTTGCCAGCCCCTGGACATCA CCCACTTGGCTCAAGACCAATGGAGCGGTGAATGGGAAGGGGTCACTCAAGGGACAGCCC GGAGACATCTACCACCAGACCTGGGCCAGATACTTTGTGAAGTTCCTGGATGCCTATGCT GAGCACAAGTTACAGTTCTGGGCAGTGACAGCTGAAAATGAGCCTTCTGCTGGGCTGTTG AGTGGATACCCCTTCCAGTGCCTGGGCTTCACCCCTGAACATCAGCGAGACTTCATTGCC CGTGACCTAGGTCCTACCCTCGCCAACAGTACTCACCACAATGTCCGCCTACTCATGCTG GATGACCAACGCTTGCTGCTGCCCCACTGGGCAAAGGTGGTACTGACAGACCCAGAAGCA GCTAAATATGTTCATGGCATTGCTGTACATTGGTACCTGGACTTTCTGGCTCCAGCCAAA GCCACCCTAGGGGAGACACACCGCCTGTTCCCCAACACCATGCTCTTTGCCTCAGAGGCC TGTGTGGGCTCCAAGTTCTGGGAGCAGAGTGTGCGGCTAGGCTCCTGGGATCGAGGGATG CAGTACAGCCACAGCATCATCACGAACCTCCTGTACCATGTGGTCGGCTGGACCGACTGG AACCTTGCCCTGAACCCCGAAGGAGGACCCAATTGGGTGCGTAACTTTGTCGACAGTCCC ATCATTGTAGACATCACCAAGGACACGTTTTACAAACAGCCCATGTTCTACCACCTTGGC CACTTCAGCAAGTTCATTCCTGAGGGCTCCCAGAGAGTGGGGCTGGTTGCCAGTCAGAAG AACGACCTGGACGCAGTGGCACTGATGCATCCCGATGGCTCTGCTGTTGTGGTCGTGCTA AACCGCTCCTCTAAGGATGTGCCTCTTACCATCAAGGATCCTGCTGTGGGCTTCCTGGAG ACAATCTCACCTGGCTACTCCATTCACACCTACCTGTGGCATCGCCAGTGA PF02055 Glyco_hydro_30 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component vacuole component lytic vacuole component lysosome function hydrolase activity, acting on glycosyl bonds function catalytic activity function hydrolase activity, hydrolyzing O-glycosyl compounds function hydrolase activity function glucosylceramidase activity process vacuole organization and biogenesis process lysosome organization and biogenesis process sphingolipid metabolism process organelle organization and biogenesis process primary metabolism process physiological process process lipid metabolism process cellular physiological process process cellular lipid metabolism process cell organization and biogenesis process metabolism process membrane lipid metabolism "
drug:(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL	" experimental This compound belongs to the isoflavanols. These are polycyclic compounds containing an hydroxylated isoflavan skeleton. Isoflavanols Organic Compounds Phenylpropanoids and Polyketides Isoflavonoids Isoflavans Stilbenes Benzopyrans Phenol Ethers Alkyl Aryl Ethers Phenols and Derivatives Pyrrolidines Tertiary Amines Polyols Enols Polyamines stilbene benzopyran chromane phenol ether phenol derivative alkyl aryl ether benzene pyrrolidine tertiary amine polyol ether polyamine enol amine organonitrogen compound logP 5.26 ALOGPS logS -5 ALOGPS Water Solubility 4.44e-03 g/l ALOGPS logP 5.17 ChemAxon IUPAC Name (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-6-ol ChemAxon Traditional IUPAC Name (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-6-ol ChemAxon Molecular Weight 445.55 ChemAxon Monoisotopic Weight 445.225308485 ChemAxon SMILES [H][C@@]1(C)C2=CC(O)=CC=C2O[C@@]([H])(C2=CC=C(OCCN3CCCC3)C=C2)[C@@]1([H])C1=CC=C(O)C=C1 ChemAxon Molecular Formula C28H31NO4 ChemAxon InChI InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1 ChemAxon InChIKey InChIKey=XPVKGTWRXBSJKO-LHXLBICKSA-N ChemAxon Polar Surface Area (PSA) 62.16 ChemAxon Refractivity 129.81 ChemAxon Polarizability 50.08 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.78 ChemAxon pKa (strongest basic) 8.9 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon ChEBI 41593 PubChem Compound 4369568 PubChem Substance 99444038 ChemSpider 3572095 PDB CM4 BE0000123 Estrogen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor Involved in transcription factor activity Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues ESR1 6q25.1 Nucleus None 8.14 66217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3467 GenAtlas ESR1 GeneCards ESR1 GenBank Gene Database X03635 GenBank Protein Database 31234 IUPHAR 620 Guide to Pharmacology 107 UniProtKB P03372 UniProt Accession ESR1_HUMAN ER ER-alpha Estradiol receptor >Estrogen receptor MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAY EFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPF LQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAK ETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQAC RLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKR SKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINW AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEG MVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLD KITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLL LEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV >1788 bp ATGACCATGACCCTCCACACCAAAGCATCTGGGATGGCCCTACTGCATCAGATCCAAGGG AACGAGCTGGAGCCCCTGAACCGTCCGCAGCTCAAGATCCCCCTGGAGCGGCCCCTGGGC GAGGTGTACCTGGACAGCAGCAAGCCCGCCGTGTACAACTACCCCGAGGGCGCCGCCTAC GAGTTCAACGCCGCGGCCGCCGCCAACGCGCAGGTCTACGGTCAGACCGGCCTCCCCTAC GGCCCCGGGTCTGAGGCTGCGGCGTTCGGCTCCAACGGCCTGGGGGGTTTCCCCCCACTC AACAGCGTGTCTCCGAGCCCGCTGATGCTACTGCACCCGCCGCCGCAGCTGTCGCCTTTC CTGCAGCCCCACGGCCAGCAGGTGCCCTACTACCTGGAGAACGAGCCCAGCGGCTACACG GTGCGCGAGGCCGGCCCGCCGGCATTCTACAGGCCAAATTCAGATAATCGACGCCAGGGT GGCAGAGAAAGATTGGCCAGTACCAATGACAAGGGAAGTATGGCTATGGAATCTGCCAAG GAGACTCGCTACTGTGCAGTGTGCAATGACTATGCTTCAGGCTACCATTATGGAGTCTGG TCCTGTGAGGGCTGCAAGGCCTTCTTCAAGAGAAGTATTCAAGGACATAACGACTATATG TGTCCAGCCACCAACCAGTGCACCATTGATAAAAACAGGAGGAAGAGCTGCCAGGCCTGC CGGCTCCGCAAATGCTACGAAGTGGGAATGATGAAAGGTGGGATACGAAAAGACCGAAGA GGAGGGAGAATGTTGAAACACAAGCGCCAGAGAGATGATGGGGAGGGCAGGGGTGAAGTG GGGTCTGCTGGAGACATGAGAGCTGCCAACCTTTGGCCAAGCCCGCTCATGATCAAACGC TCTAAGAAGAACAGCCTGGCCTTGTCCCTGACGGCCGACCAGATGGTCAGTGCCTTGTTG GATGCTGAGCCCCCCATACTCTATTCCGAGTATGATCCTACCAGACCCTTCAGTGAAGCT TCGATGATGGGCTTACTGACCAACCTGGCAGACAGGGAGCTGGTTCACATGATCAACTGG GCGAAGAGGGTGCCAGGCTTTGTGGATTTGACCCTCCATGATCAGGTCCACCTTCTAGAA TGTGCCTGGCTAGAGATCCTGATGATTGGTCTCGTCTGGCGCTCCATGGAGCACCCAGTG AAGCTACTGTTTGCTCCTAACTTGCTCTTGGACAGGAACCAGGGAAAATGTGTAGAGGGC ATGGTGGAGATCTTCGACATGCTGCTGGCTACATCATCTCGGTTCCGCATGATGAATCTG CAGGGAGAGGAGTTTGTGTGCCTCAAATCTATTATTTTGCTTAATTCTGGAGTGTACACA TTTCTGTCCAGCACCCTGAAGTCTCTGGAAGAGAAGGACCATATCCACCGAGTCCTGGAC AAGATCACAGACACTTTGATCCACCTGATGGCCAAGGCAGGCCTGACCCTGCAGCAGCAG CACCAGCGGCTGGCCCAGCTCCTCCTCATCCTCTCCCACATCAGGCACATGAGTAACAAA GGCATGGAGCATCTGTACAGCATGAAGTGCAAGAACGTGGTGCCCCTCTATGACCTGCTG CTGGAGATGCTGGACGCCCACCGCCTACATGCGCCCACTAGCCGTGGAGGGGCATCCGTG GAGGAGACGGACCAAAGCCACTTGGCCACTGCGGGCTCTACTTCATCGCATTCCTTGCAA AAGTATTACATCACGGGGGAGGCAGAGGGTTTCCCTGCCACAGTCTGA PF00104 Hormone_recep PF00105 zf-C4 PF02159 Oest_recep component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism "
drug:(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol	" experimental This compound belongs to the purine nucleosides and analogues. These are compounds comprising a purine base attached to a sugar. Purine Nucleosides and Analogues Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pentoses Purines and Purine Derivatives Dichlorobenzenes Aminopyrimidines and Derivatives Aminoimidazoles Aryl Chlorides N-substituted Imidazoles Primary Aromatic Amines Tetrahydrofurans Oxolanes 1,2-Diols Secondary Alcohols Primary Alcohols Polyamines Ethers Secondary Amines Organochlorides pentose monosaccharide imidazopyrimidine purine 1,2-dichlorobenzene aminopyrimidine chlorobenzene aminoimidazole primary aromatic amine aryl halide aryl chloride n-substituted imidazole benzene monosaccharide pyrimidine tetrahydrofuran azole imidazole oxolane secondary alcohol 1,2-diol polyamine secondary amine primary alcohol ether primary amine amine alcohol organochloride organonitrogen compound organohalogen logP 1.39 ALOGPS logS -2.9 ALOGPS Water Solubility 5.11e-01 g/l ALOGPS logP 1 ChemAxon IUPAC Name (2R,3R,4S,5R)-2-(6-amino-8-{[(3,4-dichlorophenyl)methyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ChemAxon Traditional IUPAC Name (2R,3R,4S,5R)-2-(6-amino-8-{[(3,4-dichlorophenyl)methyl]amino}purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ChemAxon Molecular Weight 441.269 ChemAxon Monoisotopic Weight 440.076658508 ChemAxon SMILES [H][C@]1(CO)O[C@@]([H])(N2C(NCC3=CC=C(Cl)C(Cl)=C3)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O ChemAxon Molecular Formula C17H18Cl2N6O4 ChemAxon InChI InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1 ChemAxon InChIKey InChIKey=VBJKVZXRYLCYGQ-XNIJJKJLSA-N ChemAxon Polar Surface Area (PSA) 151.57 ChemAxon Refractivity 107.08 ChemAxon Polarizability 42.57 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.45 ChemAxon pKa (strongest basic) 4.7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25195347 PubChem Substance 99443516 ChemSpider 23337032 PDB 3BK BE0003774 BAG family molecular chaperone regulator 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown BAG family molecular chaperone regulator 1 Involved in protein binding Inhibits the chaperone activity of HSP70/HSC70 by promoting substrate release. Inhibits the pro-apoptotic function of PPP1R15A, and has anti-apoptotic activity. Markedly increases the anti-cell death function of BCL2 induced by various stimuli BAG1 9p12 Isoform 2:Cytoplasm. Nucleus None 8.34 38877.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:937 GeneCards BAG1 GenBank Gene Database Z35491 GenBank Protein Database 1143476 UniProtKB Q99933 UniProt Accession BAG1_HUMAN BAG-1 Bcl-2-associated athanogene 1 Glucocorticoid receptor-associated protein RAP46 >BAG family molecular chaperone regulator 1 MAQRGGARRPRGDRERLGSRLRALRPGREPRQSEPPAQRGPPPSRRPPARSTASGHDRPT RGAAAGARRPRMKKKTRRRSTRSEELTRSEELTLSEEATWSEEATQSEEATQGEEMNRSQ EVTRDEESTRSEEVTREEMAAAGLTVTVTHSNEKHDLHVTSQQGSSEPVVQDLAQVVEEV IGVPQSFQKLIFKGKSLKEMETPLSALGIQDGCRVMLIGKKNSPQEEVELKKLKHLEKSV EKIADQLEELNKELTGIQQGFLPKDLQAEALCKLDRRVKATIEQFMKILEEIDTLILPEN FKDSRLKRKGLVKKVQAFLAECDTVEQNICQETERLQSTNFALAE >825 bp ATGAAGAAGAAAACCCGGCGCCGCTCGACCCGGAGCGAGGAGTTGACCCGGAGCGAGGAG TTGACCCTGAGTGAGGAAGCGACCTGGAGTGAAGAGGCGACCCAGAGTGAGGAGGCGACC CAGGGCGAAGAGATGAATCGGAGCCAGGAGGTGACCCGGGACGAGGAGTCGACCCGGAGC GAGGAGGTGACCAGGGAGGAAATGGCGGCAGCTGGGCTCACCGTGACTGTCACCCACAGC AATGAGAAGCACGACCTTCATGTTACCTCCCAGCAGGGCAGCAGTGAACCAGTTGTCCAA GACCTGGCCCAGGTTGTTGAAGAGGTCATAGGGGTTCCACAGTCTTTTCAGAAACTCATA TTTAAGGGAAAATCTCTGAAGGAAATGGAAACACCGTTGTCAGCACTTGGAATACAAGAT GGTTGCCGGGTCATGTTAATTGGGAAAAAGAACAGTCCACAGGAAGAGGTTGAACTAAAG AAGTTGAAACATTTGGAGAAGTCTGTGGAGAAGATAGCTGACCAGCTGGAAGAGTTGAAT AAAGAGCTTACTGGAATCCAGCAGGGTTTTCTGCCCAAGGATTTGCAAGCTGAAGCTCTC TGCAAACTTGATAGGAGAGTAAAAGCCACAATAGAGCAGTTTATGAAGATCTTGGAGGAG ATTGACACACTGATCCTGCCAGAAAATTTCAAAGACAGTAGATTGAAAAGGAAAGGCTTG GTAAAAAAGGTTCAGGCATTCCTAGCCGAGTGTGACACAGTGGAGCAGAACATCTGCCAG GAGACTGAGCGGCTGCAGTCTACAAACTTTGCCCTGGCCGAGTGA PF00240 ubiquitin PF02179 BAG function protein binding function binding process biopolymer modification process protein modification process death process cell death process programmed cell death process apoptosis process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism BE0003775 Heat shock cognate 71 kDa protein Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Heat shock cognate 71 kDa protein Posttranslational modification, protein turnover, chaperones Chaperone. Isoform 2 may function as an endogenous inhibitory regulator of HSC70 by competing the co-chaperones HSPA8 11q24.1 Cytoplasm. Melanosome None 5.16 70897.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:5241 GeneCards HSPA8 GenBank Gene Database AB034951 GenBank Protein Database 11526573 UniProtKB P11142 UniProt Accession HSP7C_HUMAN Heat shock 70 kDa protein 8 >Heat shock cognate 71 kDa protein MSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVA MNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVS SMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAA IAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNH FIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRA RFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELN KSINPDEAVAYGAAVQAAILSGDKSENVQDLLLLDVTPLSLGIETAGGVMTVLIKRNTTI PTKQTQTFTTYSDNQPGVLIQVYEGERAMTKDNNLLGKFELTGIPPAPRGVPQIEVTFDI DANGILNVSAVDKSTGKENKITITNDKGRLSKEDIERMVQEAEKYKAEDEKQRDKVSSKN SLESYAFNMKATVEDEKLQGKINDEDKQKILDKCNEIINWLDKNQTAEKEEFEHQQKELE KVCNPIITKLYQSAGGMPGGMPGGFPGGGAPPSGGASSGPTIEEVD >1482 bp ATGTCCAAGGGACCTGCAGTTGGTATTGATCTTGGCACCACCTACTCTTGTGTGGGTGTT TTCCAGCACGGAAAAGTCGAGATAATTGCCAATGATCAGGGAAACCGAACCACTCCAAGC TATGTCGCCTTTACGGACACTGAACGGTTGATCGGTGATGCCGCAAAGAATCAAGTTGCA ATGAACCCCACCAACACAGTTTTTGATGCCAAACGTCTGATTGGACGCAGATTTGATGAT GCTGTTGTCCAGTCTGATATGAAACATTGGCCCTTTATGGTGGTGAATGATGCTGGCAGG CCCAAGGTCCAAGTAGAATACAAGGGAGAGACCAAAAGCTTCTATCCAGAGGAGGTGTCT TCTATGGTTCTGACAAAGATGAAGGAAATTGCAGAAGCCTACCTTGGGAAGACTGTTACC AATGCTGTGGTCACAGTGCCAGCTTACTTTAATGACTCTCAGCGTCAGGCTACCAAAGAT GCTGGAACTATTGCTGGTCTCAATGTACTTAGAATTATTAATGAGCCAACTGCTGCTGCT ATTGCTTACGGCTTAGACAAAAAGGTTGGAGCAGAAAGAAACGTGCTCATCTTTGACCTG GGAGGTGGCACTTTTGATGTGTCAATCCTCACTATTGAGGATGGAATCTTTGAGGTCAAG TCTACAGCTGGAGACACCCACTTGGGTGGAGAAGATTTTGACAACCGAATGGTCAACCAT TTTATTGCTGAGTTTAAGCGCAAGCATAAGAAGGACATCAGTGAGAACAAGAGAGCTGTA AGACGCCTCCGTACTGCTTGTGAACGTGCTAAGCGTACCCTCTCTTCCAGCACCCAGGCC AGTATTGAGATCGATTCTCTCTATGAAGGAATCGACTTCTATACCTCCATTACCCGTGCC CGATTTGAAGAACTGAATGCTGACCTGTTCCGTGGCACCCTGGACCCAGTAGAGAAAGCC CTTCGAGATGCCAAACTAGACAAGTCACAGATTCATGATATTGTCCTGGTTGGTGGTTCT ACTCGTATCCCCAAGATTCAGAAGCTTCTCCAAGACTTCTTCAATGGAAAAGAACTGAAT AAGAGCATCAACCCTGATGAAGCTGTTGCTTATGGTGCAGCTGTCCAGGCAGCCATCTTG TCTGGAGACAAGTCTGAGAATGTTCAAGATTTGCTGCTCTTGGATGTCACTCCTCTTTCC CTTGGTATTGAAACTGCTGGTGGAGTCATGACTGTCCTCATCAAGCGTAATACCACCATT CCTACCAAGCAGACACAGACCTTCACTACCTATTCTGACAACCAGCCTGGTGTGCTTATT CAGGTTTATGAAGGCGAGCGTGCCATGACAAAGGATAACAACCTGCTTGGCAAGTTTGAA CTCACAGGCATGCCAGGAGGAATGCCTGGGGGATTTCCTGGTGGTGGAGCTCCTCCCTCT GGTGGTGCTTCCTCAGGGCCCACCATTGAAGAGGTTGATTAA PF00012 HSP70 function purine nucleotide binding function adenyl nucleotide binding function ATP binding function binding function nucleotide binding "
drug:(2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Anilides Pyrrolidinecarboxamides Fluorobenzenes Pyridinones Chlorobenzenes Dihydropyridines Aryl Chlorides Aryl Fluorides Secondary Carboxylic Acid Amides Tertiary Amines Ethers Polyamines Enolates Carboxylic Acids Organochlorides Organofluorides acetanilide pyrrolidine-1-carboxamide pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative dihydropyridine chlorobenzene pyridinone fluorobenzene pyridine aryl chloride aryl fluoride aryl halide benzene hydropyridine pyrrolidine secondary carboxylic acid amide tertiary amine carboxamide group carboxylic acid ether polyamine enolate organohalogen amine organochloride organofluoride organonitrogen compound logP 3.35 ALOGPS logS -4.8 ALOGPS Water Solubility 7.17e-03 g/l ALOGPS logP 3.02 ChemAxon IUPAC Name (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide ChemAxon Traditional IUPAC Name (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide ChemAxon Molecular Weight 484.907 ChemAxon Monoisotopic Weight 484.131361124 ChemAxon SMILES [H][C@@]1(CN(C(=O)NC2=CC=C(Cl)C=C2)[C@]([H])(C1)C(=O)NC1=CC=C(C=C1F)N1C=CC=CC1=O)OC ChemAxon Molecular Formula C24H22ClFN4O4 ChemAxon InChI InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1 ChemAxon InChIKey InChIKey=QQBKAVAGLMGMHI-WIYYLYMNSA-N ChemAxon Polar Surface Area (PSA) 90.98 ChemAxon Refractivity 128.79 ChemAxon Polarizability 47.29 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.46 ChemAxon pKa (strongest basic) -1.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 11634458 PubChem Substance 99443391 ChemSpider 9809202 PDB 230 BE0000216 Coagulation factor X Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Coagulation factor X Involved in calcium ion binding Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting F10 13q34 Cytoplasmic 7-26 5.74 54732.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3528 GenAtlas F10 GeneCards F10 GenBank Gene Database K03194 GenBank Protein Database 182841 UniProtKB P00742 UniProt Accession FA10_HUMAN Coagulation factor X precursor EC 3.4.21.6 Stuart factor Stuart- Prower factor >Coagulation factor X precursor MGRPLHLVLLSASLAGLLLLGESLFIRREQANNILARVTRANSFLEEMKKGHLERECMEE TCSYEEAREVFEDSDKTNEFWNKYKDGDQCETSPCQNQGKCKDGLGEYTCTCLEGFEGKN CELFTRKLCSLDNGDCDQFCHEEQNSVVCSCARGYTLADNGKACIPTGPYPCGKQTLERR KRSVAQATSSSGEAPDSITWKPYDAADLDPTENPFDLLDFNQTQPERGDNNLTRIVGGQE CKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGE AVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGI VSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSG GPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTRGLPKAKSHAPE VITSSPLK >1433 bp CCTCCCTGGCTGGCCTCCTGCTGCTCGGGGAAAGTCTGTTCATCCGCAGGGAGCAGGCCA ACAACATCCTGGCGAGGGTCACGAGGGCCAATTCCTTTCTTGAAGAGATGAAGAAAGGAC ACCTCGAAAGAGAGTGCATGGAAGAGACCTGCTCATACGAAGAGGCCCGCGAGGTCTTTG AGGACAGCGACAAGACGAATGAATTCTGGAATAAATACAAAGATGGCGACCAGTGTGAGA CCAGTCCTTGCCAGAACCAGGGCAAATGTAAAGACGGCCTCGGGGAATACACCTGCACCT GTTTAGAAGGATTCGAAGGCAAAAACTGTGAATTATTCACACGGAAGCTCTGCAGCCTGG ACAACGGGGACTGTGACCAGTTCTGCCACGAGGAACAGAACTCTGTGGTGTGCTCCTGCG CCCGCGGGTACACCCTGGCTGACAACGGCAAGGCCTGCATTCCCACAGGGCCCTACCCCT GTGGGAAACAGACCCTGGAACGCAGGAAGAGGTCAGTGGCCCAGGCCACCAGCAGCAGCG GGGAGGCCCCTGACAGCATCACATGGAAGCCATATGATGCAGCCGACCTGGACCCCACCG AGAACCCCTTCGACCTGCTTGACTTCAACCAGACGCAGCCTGAGAGGGGCGACAACAACC TCACCAGGATCGTGGGAGGCCAGGAATGCAAGGACGGGGAGTGTCCCTGGCAGGCCCTGC TCATCAATGAGGAAAACGAGGGTTTCTGTGGTGGAACTATTCTGAGCGAGTTCTACATCC TAACGGCAGCCCACTGTCTCTACCAAGCCAAGAGATTCAAGGTGAGGGTAGGGGACCGGA ACACGGAGCAGGAGGAGGGCGGTGAGGCGGTGCACGAGGTGGAGGTGGTCATCAAGCACA ACCGGTTCACAAAGGAGACCTATGACTTCGACATCGCCGTGCTCCGGCTCAAGACCCCCA TCACCTTCCGCATGAACGTGGCGCCTGCCTGCCTCCCCGAGCGTGACTGGGCCGAGTCCA CGCTGATGACGCAGAAGACGGGGATTGTGAGCGGCTTCGGGCGCACCCACGAGAAGGGCC GGCAGTCCACCAGGCTCAAGATGCTGGAGGTGCCCTACGTGGACCGCAACAGCTGCAAGC TGTCCAGCAGCTTCATCATCACCCAGAACATGTTCTGTGCCGGCTACGACACCAAGCAGG AGGATGCCTGCCAGGGGGACAGCGGGGGCCCGCACGTCACCCGCTTCAAGGACACCTACT TCGTGACAGGCATCGTCAGCTGGGGAGAGAGCTGTGCCCGTAAGGGGAAGTACGGGATCT ACACCAAGGTCACCGCCTTCCTCAAGTGGATCGACAGGTCCATGAAAACCAGGGGCTTGC CCAAGGCCAAGAGCCATGCCCCGGAGGTCATAACGTCCTCTCCATTAAAGTGA PF00008 EGF PF00594 Gla PF00089 Trypsin component extracellular region function calcium ion binding function hydrolase activity function peptidase activity function endopeptidase activity function ion binding function serine-type endopeptidase activity function cation binding function binding function catalytic activity process metabolism process macromolecule metabolism process proteolysis process protein metabolism process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis process blood coagulation "
drug:(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Beta Amino Acids and Derivatives Benzene and Substituted Derivatives Thiazolidines Hemiaminals Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Dialkylamines Polyamines Aminals Thioethers beta amino acid or derivative benzene thiazolidine hemiaminal secondary carboxylic acid amide carboxamide group carboxylic acid secondary amine enolate secondary aliphatic amine polyamine aminal thioether amine organonitrogen compound logP 1.46 ALOGPS logS -4.9 ALOGPS Water Solubility 5.32e-03 g/l ALOGPS logP 0.25 ChemAxon IUPAC Name (2R,4S)-2-[(R)-(benzylcarbamoyl)(2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid ChemAxon Traditional IUPAC Name bpo-BA ChemAxon Molecular Weight 441.543 ChemAxon Monoisotopic Weight 441.172227057 ChemAxon SMILES [H][C@@](NC(=O)CC1=CC=CC=C1)(C(=O)NCC1=CC=CC=C1)[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1 ChemAxon Molecular Formula C23H27N3O4S ChemAxon InChI InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1 ChemAxon InChIKey InChIKey=UDMBRVGTYILYDX-SVFBPWRDSA-N ChemAxon Polar Surface Area (PSA) 107.53 ChemAxon Refractivity 118.94 ChemAxon Polarizability 46.01 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.89 ChemAxon pKa (strongest basic) 6.19 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon ChEBI 42719 PubChem Compound 446136 PubChem Substance 99444277 ChemSpider 393571 PDB G23 BE0002050 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.11 163290.0 HIV-1 GenBank Gene Database M15654 GenBank Protein Database 326388 UniProtKB P03366 UniProt Accession POL_HV1B1 CA Capsid protein p24 EC 2.7.7.49 EC 2.7.7.7 EC 3.1.26.4 EC 3.4.23.16 IN] Integrase MA NC Nucleocapsid protein p7 p15 p51 RT p6-pol p6* p66 RT PR Pr160Gag-Pol[Contains: Matrix protein p17 Protease Retropepsin Reverse transcriptase/ribonuclease H Spacer peptide p2 TF Transframe peptide >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNTATIMMQRGNFRNQRKMVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGR DNNSPSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPG RWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVF AIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLD EDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIY QYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTV QPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAEL ELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAH TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPP LVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQA IYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKG IGGNEQVDKLVSAGIRKILFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCD KCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFL LKLAGRWPVKTIHTDNGSNFTSATVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKI IGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQ NFRVYYRDSRNPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCV ASRQDED >1539 bp ATGGGTGCGAGAGCGTCAGTATTAAGCGGGGGAGAATTAGATCGATGGGAAAAAATTCGG TTAAGGCCAGGGGGAAAGAAAAAATATAAATTAAAACATATAGTATGGGCAAGCAGGGAG CTAGAACGATTCGCAGTTAATCCTGGCCTGTTAGAAACATCAGAAGGCTGTAGACAAATA CTGGGACAGCTACAACCATCCCTTCAGACAGGATCAGAAGAACTTAGATCATTATATAAT ACAGTAGCAACCCTCTATTGTGTGCATCAAAGGATAGAGATAAAAGACACCAAGGAAGCT TTAGACAAGATAGAGGAAGAGCAAAACAAAAGTAAGAAAAAAGCACAGCAAGCAGCAGCT GACACAGGACACAGCAGTCAGGTCAGCCAAAATTACCCTATAGTGCAGAACATCCAGGGG CAAATGGTACATCAGGCCATATCACCTAGAACTTTAAATGCATGGGTAAAAGTAGTAGAA GAGAAGGCTTTCAGCCCAGAAGTAATACCCATGTTTTCAGCATTATCAGAAGGAGCCACC CCACAAGATTTAAACACCATGCTAAACACAGTGGGGGGACATCAAGCAGCCATGCAAATG TTAAAAGAGACCATCAATGAGGAAGCTGCAGAATGGGATAGAGTACATCCAGTGCATGCA GGGCCTATTGCACCAGGCCAGATGAGAGAACCAAGGGGAAGTGACATAGCAGGAACTACT AGTACCCTTCAGGAACAAATAGGATGGATGACAAATAATCCACCTATCCCAGTAGGAGAA ATTTATAAAAGATGGATAATCCTGGGATTAAATAAAATAGTAAGAATGTATAGCCCTACC AGCATTCTGGACATAAGACAAGGACCAAAAGAACCTTTTAGAGACTATGTAGACCGGTTC TATAAAACTCTAAGAGCCGAGCAAGCTTCACAGGAGGTAAAAAATTGGATGACAGAAACC TTGTTGGTCCAAAATGCGAACCCAGATTGTAAGACTATTTTAAAAGCATTGGGACCAGCG GCTACACTAGAAGAAATGATGACAGCATGTCAGGGAGTAGGAGGACCCGGCCATAAGGCA AGAGTTTTGGCTGAAGCAATGAGCCAAGTAACAAATACAGCTACCATAATGATGCAGAGA GGCAATTTTAGGAACCAAAGAAAGATGGTTAAGTGTTTCAATTGTGGCAAAGAAGGGCAC ACAGCCAGAAATTGCAGGGCCCCTAGGAAAAAGGGCTGTTGGAAATGTGGAAAGGAAGGA CACCAAATGAAAGATTGTACTGAGAGACAGGCTAATTTTTTAGGGAAGATCTGGCCTTCC TACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAGACCAGAGCCAACAGCCCCACCATTT CTTCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTCTGGGGTAGAG ACAACAACTCCCCCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCC CTCAGATCACTCTTTGGCAACGACCCCTCGTCACAATAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication "
drug:(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine	" experimental This compound belongs to the quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Quinazolines Organic Compounds Heterocyclic Compounds Naphthyridines Quinazolines Anisoles Alkyl Aryl Ethers Aminopyrimidines and Derivatives Hydropyrimidines Tertiary Amines Carboxylic Acids and Derivatives Carboxamidines Polyamines Enamines Monoalkylamines anisole phenol ether alkyl aryl ether aminopyrimidine benzene hydropyrimidine tertiary amine polyamine carboxylic acid amidine ether enamine carboxylic acid derivative amidine amine primary aliphatic amine primary amine organonitrogen compound logP 1.3 ALOGPS logS -3.2 ALOGPS Water Solubility 2.37e-01 g/l ALOGPS logP 1 ChemAxon IUPAC Name (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine ChemAxon Traditional IUPAC Name (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine ChemAxon Molecular Weight 375.4653 ChemAxon Monoisotopic Weight 375.227039819 ChemAxon SMILES [H][C@]1(CN(C)C2=CC(OC)=C(OC)C(OC)=C2)CCC2=C(C1)C(N)=N[C@]([H])(N)N2 ChemAxon Molecular Formula C19H29N5O3 ChemAxon InChI InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1 ChemAxon InChIKey InChIKey=JJWPLCQODKLEHY-JEOXALJRSA-N ChemAxon Polar Surface Area (PSA) 107.36 ChemAxon Refractivity 106.33 ChemAxon Polarizability 41.65 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest basic) 7.43 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46937168 PubChem Substance 99445113 PDB TQD BE0000330 Dihydrofolate reductase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dihydrofolate reductase Coenzyme transport and metabolism DHFR 5q11.2-q13.2 None 7.6 21322.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2861 GenAtlas DHFR GeneCards DHFR GenBank Gene Database J00140 GenBank Protein Database 182724 UniProtKB P00374 UniProt Accession DYR_HUMAN EC 1.5.1.3 >Dihydrofolate reductase VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSI PEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSV YKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFE VYEKND >564 bp ATGGTTGGTTCGCTAAACTGCATCGTCGCTGTGTCCCAGAACATGGGCATCGGCAAGAAC GGGGACCTGCCCTGGCCACCGCTCAGGAATGAATTCAGATATTTCCAGAGAATGACCACA ACCTCTTCAGTAGAAGGTAAACAGAATCTGGTGATTATGGGTAAGAAGACCTGGTTCTCC ATTCCTGAGAAGAATCGACCTTTAAAGGGTAGAATTAATTTAGTTCTCAGCAGAGAACTC AAGGAACCTCCACAAGGAGCTCATTTTCTTTCCAGAAGTCTAGATGATGCCTTAAAACTT ACTGAACAACCAGAATTAGCAAATAAAGTAGACATGGTCTGGATAGTTGGTGGCAGTTCT GTTTATAAGGAAGCCATGAATCACCCAGGCCATCTTAAACTATTTGTGACAAGGATCATG CAAGACTTTGAAAGTGACACGTTTTTTCCAGAAATTGATTTGGAGAAATATAAACTTCTG CCAGAATACCCAGGTGTTCTCTCTGATGTCCAGGAGGAGAAAGGCATTAAGTACAAATTT GAAGTATATGAGAAGAATGATTAA PF00186 DHFR_1 function dihydrofolate reductase activity function cofactor binding function coenzyme binding function NADP binding function binding function catalytic activity function oxidoreductase activity, acting on the CH-NH group of donors function oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor function oxidoreductase activity process glycine biosynthesis process serine family amino acid metabolism process physiological process process glycine metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process metabolism process nucleotide metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process nucleotide biosynthesis "
drug:(2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLKETONE	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Amphetamines and Derivatives Secondary Carboxylic Acid Amides Ketones Enolates Carboxylic Acids Polyamines Organochlorides Alkyl Chlorides amphetamine or derivative benzene ketone secondary carboxylic acid amide carboxamide group enolate polyamine carboxylic acid organochloride organohalogen amine carbonyl group organonitrogen compound alkyl halide alkyl chloride logP 1.28 ALOGPS logS -3.9 ALOGPS Water Solubility 3.74e-02 g/l ALOGPS logP 1.46 ChemAxon IUPAC Name (2S)-N-[(2S)-5-chloro-3-oxo-1-phenylpentan-2-yl]-2-acetamidopropanamide ChemAxon Traditional IUPAC Name (2S)-N-[(2S)-5-chloro-3-oxo-1-phenylpentan-2-yl]-2-acetamidopropanamide ChemAxon Molecular Weight 324.803 ChemAxon Monoisotopic Weight 324.124070255 ChemAxon SMILES [H][C@@](C)(NC(C)=O)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(=O)CCCl ChemAxon Molecular Formula C16H21ClN2O3 ChemAxon InChI InChI=1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1 ChemAxon InChIKey InChIKey=WABWAIGLGFELMI-FZMZJTMJSA-N ChemAxon Polar Surface Area (PSA) 75.27 ChemAxon Refractivity 84.86 ChemAxon Polarizability 33.75 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 12 ChemAxon pKa (strongest basic) -1.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937104 PubChem Substance 99444370 PDB HIN BE0003531 Chymotrypsinogen B Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Chymotrypsinogen B Preferential cleavage:Tyr-|-Xaa, Trp-|-Xaa, Phe-|-Xaa, Leu-|-Xaa CTRB1 16q23-q24.1 Secreted, extracellular space None 7.17 27870.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2521 GenAtlas CTRB1 GeneCards CTRB1 GenBank Gene Database BC005385 UniProtKB P17538 UniProt Accession CTRB1_HUMAN Contains: RecName: Chymotrypsin B chain A Contains: RecName: Chymotrypsin B chain B Contains: RecName: Chymotrypsin B chain C >Chymotrypsinogen B MAFLWLLSCWALLGTTFGCGVPAIHPVLSGLSRIVNGEDAVPGSWPWQVSLQDKTGFHFC GGSLISEDWVVTAAHCGVRTSDVVVAGEFDQGSDEENIQVLKIAKVFKNPKFSILTVNND ITLLKLATPARFSQTVSAVCLPSADDDFPAGTLCATTGWGKTKYNANKTPDKLQQAALPL LSNAECKKSWGRRITDVMICAGASGVSSCMGDSGGPLVCQKDGAWTLVGIVSWGSDTCST SSPGVYARVTKLIPWVQKILAAN PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Alpha Amino Acids and Derivatives Fluorobenzenes Aryl Fluorides Furans Thiazolines Enolates Carboxylic Acids Carboxylic Acid Amides Polyamines Organofluorides fluorobenzene aryl fluoride aryl halide furan meta-thiazoline carboxamide group carboxylic acid carboxylic acid derivative enolate polyamine organofluoride organohalogen amine organonitrogen compound logP 2.76 ALOGPS logS -4 ALOGPS Water Solubility 3.49e-02 g/l ALOGPS logP 3.08 ChemAxon IUPAC Name (2S)-2-{[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}-2-(4-fluorophenyl)acetic acid ChemAxon Traditional IUPAC Name (S)-{[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]amino}(4-fluorophenyl)acetic acid ChemAxon Molecular Weight 374.386 ChemAxon Monoisotopic Weight 374.073655873 ChemAxon SMILES [H][C@@](NC1=NC(=O)\C(S1)=C\C1=CC=C(CC)O1)(C(O)=O)C1=CC=C(F)C=C1 ChemAxon Molecular Formula C18H15FN2O4S ChemAxon InChI InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1 ChemAxon InChIKey InChIKey=RNEACARJKXYVND-MZLJFPOFSA-N ChemAxon Polar Surface Area (PSA) 91.9 ChemAxon Refractivity 95.7 ChemAxon Polarizability 36.65 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.88 ChemAxon pKa (strongest basic) -0.59 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 13178234 PDB VRX BE0001478 Genome polyprotein HCV # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Genome polyprotein Involved in structural molecule activity NS5B is a RNA-dependent RNA polymerase that plays an essential role in the virus replication Core protein p21:Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass membrane protein 169-189 359-379 726-746 758-778 783-803 814-834 882-902 929-949 1658-1678 1806-1826 1829-1849 1851-1871 1882-1902 2990-3010 8.14 327196.0 HCV GenBank Gene Database M58335 GenBank Protein Database 329771 UniProtKB P26663 UniProt Accession POLG_HCVBK Capsid protein C Core protein p19 EC 2.7.7.48 EC 3.4.21.98 EC 3.4.22.- EC 3.6.1.- EC 3.6.1.15 Envelope glycoprotein E1 Envelope glycoprotein E2 Genome polyprotein [Contains: Core protein p21 gp32 gp35 gp68 gp70 Hepacivirin Non-structural protein 4A Non-structural protein 4B Non-structural protein 5A NS1 NS3P NS4A NS4B NS5A NS5B p21 p23 p27 p56 p68] p7 p70 p8 Protease NS2-3 RNA-directed RNA polymerase Serine protease/NTPase/helicase NS3 >Genome polyprotein [Contains: Core protein p21 MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRAPRKTSERSQPRG RRQPIPKARRPEGRTWAQPGYPWPLYGNEGLGWAGWLLSPRGSRPSWGPTDPRRRSRNLG KVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLA LLSCLTTPASAYEVHNVSGIYHVTNDCSNASIVYEAADLIMHTPGCVPCVREGNSSRCWV ALTPTLAARNVTIPTTTIRRHVDLLVGAAAFCSAMYVGDLCGSVFLVSQLFTFSPRRHVT LQDCNCSIYPGHVSGHRMAWDMMMNWSPTTALVVSQLLRIPQAVVDMVAGAHWGVLAGLA YYSMAGNWAKVLIVMLLFAGVDGDTHVTGGAQAKTTNRLVSMFASGPSQKIQLINTNGSW HINRTALNCNDSLQTGFLAALFYTHSFNSSGCPERMAQCRTIDKFDQGWGPITYAESSRS DQRPYCWHYPPPQCTIVPASEVCGPVYCFTPSPVVVGTTDRFGVPTYRWGENETDVLLLN NTRPPQGNWFGCTWMNSTGFTKTCGGPPCNIGGVGNNTLTCPTDCFRKHPEATYTKCGSG PWLTPRCMVDYPYRLWHYPCTVNFTIFKVRMYVGGVEHRLNAACNWTRGERCDLEDRDRP ELSPLLLSTTEWQVLPCSFTTLPALSTGLIHLHQNIVDVQYLYGIGSAVVSFAIKWEYVL LLFLLLADARVCACLWMMLLIAQAEAALENLVVLNSASVAGAHGILSFLVFFCAAWYIKG RLVPGATYALYGVWPLLLLLLALPPRAYAMDREMAASCGGAVFVGLVLLTLSPYYKVFLA RLIWWLQYFTTRAEADLHVWIPPLNARGGRDAIILLMCAVHPELIFDITKLLIAILGPLM VLQAGITRVPYFVRAQGLIHACMLVRKVAGGHYVQMAFMKLGALTGTYIYNHLTPLRDWP RAGLRDLAVAVEPVVFSDMETKIITWGADTAACGDIILGLPVSARRGKEILLGPADSLEG RGLRLLAPITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWT VYHGAGSKTLAAPKGPITQMYTNVDQDLVGWPKPPGARSLTPCTCGSSDLYLVTRHADVI PVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPFGHAVGIFRAAVCTRGVAKAVDFVPVES METTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAA TLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHS TDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAI PIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDAL MTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYR FVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWES VFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHG PTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTSTWVLVGGVLAALAAYCLTTGSV VIVGRIILSGRPAIVPDRELLYQEFDEMEECASHLPYIEQGMQLAEQFKQKALGLLQTAT KQAEAAAPVVESKWRALETFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTASITSP LTTQSTLLFNILGGWVAAQLAPPSAASAFVGAGIAGAAVGSIGLGKVLVDILAGYGAGVA GALVAFKVMSGEMPSTEDLVNLLPAILSPGALVVGVVCAAILRRHVGPGEGAVQWMNRLI AFASRGNHVSPTHYVPESDAAARVTQILSSLTITQLLKRLHQWINEDCSTPCSGSWLRDV WDWICTVLTDFKTWLQSKLLPQLPGVPFFSCQRGYKGVWRGDGIMQTTCPCGAQITGHVK NGSMRIVGPKTCSNTWHGTFPINAYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFH YVTGMTTDNVKCPCQVPAPEFFSEVDGVRLHRYAPACRPLLREEVTFQVGLNQYLVGSQL PCEPEPDVAVLTSMLTDPSHITAETAKRRLARGSPPSLASSSASQLSAPSLKATCTTHHV SPDADLIEANLLWRQEMGGNITRVESENKVVVLDSFDPLRAEEDEREVSVPAEILRKSKK FPAAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPIKAPPIPPPRRKRTVVLTESSV SSALAELATKTFGSSESSAVDSGTATALPDQASDDGDKGSDVESYSSMPPLEGEPGDPDL SDGSWSTVSEEASEDVVCCSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATT SRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKF GYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIV FPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDT RCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRA SGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTE AMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETAR HTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQ IIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATC GKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYHSLSRARPRWFMLCLLLLSV GVGIYLLPNR >9033 bp ATGAGCACGAATCCTAAACCTCAAAGAAAAACCAAACGTAACACCAACCGCCGCCCACAG GACGTCAAGTTCCCGGGCGGTGGTCAGATCGTTGGTGGAGTTTACCTGTTGCCGCGCAGG GGCCCCAGGTTGGGTGTGCGCGCGCCCAGGAAGACTTCCGAGCGGTCGCAACCTCGTGGA AGGCGACAACCTATCCCCAAGGCTCGCCGGCCCGAGGGCAGGACCTGGGCTCAGCCCGGG TACCCTTGGCCTCTCTATGGCAATGAGGGCTTAGGGTGGGCAGGATGGCTCCTGTCACCC CGCGGCTCCCGGCCTAGTTGGGGCCCCACGGACCCCCGGCGTAGGTCGCGTAATTTGGGT AAGGTCATCGATACCCTCACATGCGGCTTCGCCGATCTCATGGGGTACATTCCGCTCGTC GGCGCCCCCCTGGGGGGCGCTGCCAGGGCCCTGGCACATGGTGTCCGGGTTCTGGAGGAC GGCGTGAACTATGCAACAGGGAATCTGCCCGGTTGCTCTTTTTCTATCTTCCTCTTGGCT CTGCTGTCCTGCCTGACCACCCCAGCTTCCGCTTACGAAGTGCACAACGTGTCCGGGATA TATCATGTCACGAACGACTGCTCCAACGCAAGCATTGTGTATGAGGCAGCGGACTTGATC ATGCATACTCCTGGGTGCGTGCCCTGCGTTCGGGAAGGCAACTCCTCCCGCTGCTGGGTA GCGCTCACTCCCACGCTCGCAGCCAGGAACGTCACCATCCCCACCACGACGATACGACGC CACGTCGATCTGCTCGTTGGGGCGGCTGCTTTCTGTTCCGCTATGTACGTGGGGGACCTC TGCGGATCTGTTTTCCTCGTCTCTCAGCTGTTCACCTTCTCGCCTCGCCGGCATGTGACA TTACAGGACTGTAACTGCTCAATTTATCCCGGCCATGTGTCGGGTCACCGTATGGCTTGG GACATGATGATGAACTGGTCGCCCACAACAGCCCTAGTGGTGTCGCAGTTACTCCGGATC CCACAAGCCGTCGTGGACATGGTGGCGGGGGCCCACTGGGGAGTCCTGGCGGGCCTTGCC TACTATTCCATGGCGGGGAACTGGGCTAAGGTTCTGATTGTGATGCTACTTTTTGCTGGC GTTGACGGGGATACCCACGTGACAGGGGGGGCGCAAGCCAAAACCACCAACAGGCTCGTG TCCATGTTCGCAAGTGGGCCGTCTCAGAAAATCCAGCTTATAAACACCAATGGGAGTTGG CACATCAACAGGACTGCCCTGAACTGCAATGACTCTCTCCAGACTGGGTTTCTTGCCGCG CTGTTCTACACACATAGTTTCAACTCGTCCGGGTGCCCAGAGCGCATGGCCCAGTGCCGC ACCATTGACAAGTTCGACCAGGGATGGGGTCCCATTACTTATGCTGAGTCTAGCAGATCA GACCAGAGGCCATATTGCTGGCACTACCCACCTCCACAATGTACCATCGTACCTGCGTCG GAGGTGTGCGGCCCAGTGTACTGCTTCACCCCAAGCCCTGTCGTCGTGGGGACGACCGAT CGTTTCGGTGTCCCTACGTATAGATGGGGGGAGAACGAGACTGACGTGCTGCTGCTCAAC AACACGCGGCCGCCGCAAGGCAACTGGTTCGGCTGCACATGGATGAATAGCACCGGGTTC ACCAAGACATGTGGGGGGCCCCCGTGTAACATCGGGGGGGTCGGCAACAACACCCTGACC TGCCCCACGGACTGCTTCCGGAAGCACCCCGAGGCTACCTACACAAAATGTGGTTCGGGG CCTTGGCTGACACCTAGGTGCATGGTTGACTATCCATACAGGCTCTGGCATTACCCCTGC ACTGTTAACTTTACCATCTTCAAGGTTAGGATGTATGTGGGGGGGGTGGAGCACAGGCTC AATGCTGCATGCAATTGGACCCGAGGAGAGCGTTGTGACTTGGAGGACAGGGATAGGCCG GAGCTCAGCCCGCTGCTGCTGTCTACAACAGAGTGGCAGGTACTGCCCTGTTCCTTCACC ACCCTACCAGCTCTGTCCACTGGCTTGATTCACCTCCATCAGAACATCGTGGACGTGCAA TACCTATACGGTATAGGGTCAGCGGTTGTCTCCTTTGCAATCAAATGGGAGTATGTCCTG TTGCTTTTCCTTCTCCTAGCGGACGCACGTGTCTGTGCCTGCTTGTGGATGATGCTGCTG ATAGCCCAGGCCGAGGCCGCCTTGGAGAACCTGGTGGTCCTCAATTCGGCGTCTGTGGCC GGCGCACATGGCATCCTCTCCTTCCTTGTGTTCTTCTGTGCCGCCTGGTACATCAAAGGC AGGCTGGTCCCTGGGGCGACATATGCTCTTTATGGCGTGTGGCCGCTGCTCCTGCTCTTG CTGGCATTACCACCGCGAGCTTACGCCATGGACCGGGAGATGGCTGCATCGTGCGGAGGC GCGGTTTTTGTGGGTCTGGTACTCCTGACTTTGTCACCATACTACAAGGTGTTCCTCGCT AGGCTCATATGGTGGTTACAATATTTTACCACCAGAGCCGAGGCGGACTTACATGTGTGG ATCCCCCCCCTCAACGCTCGGGGAGGCCGCGATGCCATCATCCTCCTCATGTGCGCAGTC CATCCAGAGCTAATCTTTGACATCACCAAACTTCTAATTGCCATACTCGGTCCGCTCATG GTGCTCCAAGCTGGCATAACCAGAGTGCCGTACTTCGTGCGCGCTCAAGGGCTCATTCAT GCATGCATGTTAGTGCGGAAGGTCGCTGGGGGTCATTATGTCCAAATGGCCTTCATGAAG CTGGGCGCGCTGACAGGCACGTACATTTACAACCATCTTACCCCGCTACGGGATTGGCCA CGCGCGGGCCTACGAGACCTTGCGGTGGCAGTGGAGCCCGTCGTCTTCTCCGACATGGAG ACCAAGATCATCACCTGGGGAGCAGACACCGCGGCGTGTGGGGACATCATCTTGGGTCTG CCCGTCTCCGCCCGAAGGGGAAAGGAGATACTCCTGGGCCCGGCCGATAGTCTTGAAGGG CGGGGGTTGCGACTCCTCGCGCCCATCACGGCCTACTCCCAACAGACGCGGGGCCTACTT GGTTGCATCATCACTAGCCTTACAGGCCGGGACAAGAACCAGGTCGAGGGAGAGGTTCAG GTGGTTTCCACCGCAACACAATCCTTCCTGGCGACCTGCGTCAACGGCGTGTGTTGGACC GTTTACCATGGTGCTGGCTCAAAGACCTTAGCCGCGCCAAAGGGGCCAATCACCCAGATG TACACTAATGTGGACCAGGACCTCGTCGGCTGGCCCAAGCCCCCCGGGGCGCGTTCCTTG ACACCATGCACCTGTGGCAGCTCAGACCTTTACTTGGTCACGAGACATGCTGACGTCATT CCGGTGCGCCGGCGGGGCGACAGTAGGGGGAGCCTGCTCTCCCCCAGGCCTGTCTCCTAC TTGAAGGGCTCTTCGGGTGGTCCACTGCTCTGCCCCTTCGGGCACGCTGTGGGCATCTTC CGGGCTGCCGTATGCACCCGGGGGGTTGCGAAGGCGGTGGACTTTGTGCCCGTAGAGTCC ATGGAAACTACTATGCGGTCTCCGGTCTTCACGGACAACTCATCCCCCCCGGCCGTACCG CAGTCATTTCAAGTGGCCCACCTACACGCTCCCACTGGCAGCGGCAAGAGTACTAAAGTG CCGGCTGCATATGCAGCCCAAGGGTACAAGGTGCTCGTCCTCAATCCGTCCGTTGCCGCT ACCTTAGGGTTTGGGGCGTATATGTCTAAGGCACACGGTATTGACCCCAACATCAGAACT GGGGTAAGGACCATTACCACAGGCGCCCCCGTCACATACTCTACCTATGGCAAGTTTCTT GCCGATGGTGGTTGCTCTGGGGGCGCTTATGACATCATAATATGTGATGAGTGCCATTCA ACTGACTCGACTACAATCTTGGGCATCGGCACAGTCCTGGACCAAGCGGAGACGGCTGGA GCGCGGCTTGTCGTGCTCGCCACCGCTACGCCTCCGGGATCGGTCACCGTGCCACACCCA AACATCGAGGAGGTGGCCCTGTCTAATACTGGAGAGATCCCCTTCTATGGCAAAGCCATC CCCATTGAAGCCATCAGGGGGGGAAGGCATCTCATTTTCTGTCATTCCAAGAAGAAGTGC GACGAGCTCGCCGCAAAGCTGTCAGGCCTCGGAATCAACGCTGTGGCGTATTACCGGGGG CTCGATGTGTCCGTCATACCAACTATCGGAGACGTCGTTGTCGTGGCAACAGACGCTCTG ATGACGGGCTATACGGGCGACTTTGACTCAGTGATCGACTGTAACACATGTGTCACCCAG ACAGTCGACTTCAGCTTGGATCCCACCTTCACCATTGAGACGACGACCGTGCCTCAAGAC GCAGTGTCGCGCTCGCAGCGGCGGGGTAGGACTGGCAGGGGTAGGAGAGGCATCTACAGG TTTGTGACTCCGGGAGAACGGCCCTCGGGCATGTTCGATTCCTCGGTCCTGTGTGAGTGC TATGACGCGGGCTGTGCTTGGTACGAGCTCACCCCGGCCGAGACCTCGGTTAGGTTGCGG GCCTACCTGAACACACCAGGGTTGCCCGTTTGCCAGGACCACCTGGAGTTCTGGGAGAGT GTCTTCACAGGCCTCACCCATATAGATGCACACTTCTTGTCCCAGACCAAGCAGGCAGGA GACAACTTCCCCTACCTGGTAGCATACCAAGCCACGGTGTGCGCCAGGGCTCAGGCCCCA CCTCCATCATGGGATCAAATGTGGAAGTGTCTCATACGGCTGAAACCTACGCTGCACGGG CCAACACCCTTGCTGTACAGGCTGGGAGCCGTCCAGAATGAGGTCACCCTCACCCACCCC ATAACCAAATACATCATGGCATGCATGTCGGCTGACCTGGAGGTCGTCACTAGCACCTGG GTGCTGGTGGGCGGAGTCCTTGCAGCTCTGGCCGCGTATTGCCTGACAACAGGCAGTGTG GTCATTGTGGGTAGGATTATCTTGTCCGGGAGGCCGGCCATTGTTCCCGACAGGGAGCTT CTCTACCAGGAGTTCGATGAAATGGAAGAGTGCGCCTCGCACCTCCCTTACATCGAGCAG GGAATGCAGCTCGCCGAGCAATTCAAGCAGAAAGCGCTCGGGTTACTGCAAACAGCCACC AAACAAGCGGAGGCTGCTGCTCCCGTGGTGGAGTCCAAGTGGCGAGCCCTTGAGACATTC TGGGCGAAGCACATGTGGAATTTCATCAGCGGGATACAGTACTTAGCAGGCTTATCCACT CTGCCTGGGAACCCCGCAATAGCATCATTGATGGCATTCACAGCCTCTATCACCAGCCCG CTCACCACCCAAAGTACCCTCCTGTTTAACATCTTGGGGGGGTGGGTGGCTGCCCAACTC GCCCCCCCCAGCGCCGCTTCGGCTTTCGTGGGCGCCGGCATCGCCGGTGCGGCTGTTGGC AGCATAGGCCTTGGGAAGGTGCTTGTGGACATTCTGGCGGGTTATGGAGCAGGAGTGGCC GGCGCGCTCGTGGCCTTTAAGGTCATGAGCGGCGAGATGCCCTCCACCGAGGACCTGGTC AATCTACTTCCTGCCATCCTCTCTCCTGGCGCCCTGGTCGTCGGGGTCGTGTGTGCAGCA ATACTGCGTCGACACGTGGGTCCGGGAGAGGGGGCTGTGCAGTGGATGAACCGGCTGATA GCGTTCGCCTCGCGGGGTAATCATGTTTCCCCCACGCACTATGTGCCTGAGAGCGACGCC GCAGCGCGTGTTACTCAGATCCTCTCCAGCCTTACCATCACTCAGCTGCTGAAAAGGCTC CACCAGTGGATTAATGAAGACTGCTCCACACCGTGTTCCGGCTCGTGGCTAAGGGATGTT TGGGACTGGATATGCACGGTGTTGACTGACTTCAAGACCTGGCTCCAGTCCAAGCTCCTG CCGCAGCTACCTGGAGTCCCTTTTTTCTCGTGCCAACGCGGGTACAAGGGAGTCTGGCGG GGAGACGGCATCATGCAAACCACCTGCCCATGTGGAGCACAGATCACCGGACATGTCAAA AACGGTTCCATGAGGATCGTCGGGCCTAAGACCTGCAGCAACACGTGGCATGGAACATTC CCCATCAACGCATACACCACGGGCCCCTGCACACCCTCTCCAGCGCCAAACTATTCTAGG GCGCTGTGGCGGGTGGCCGCTGAGGAGTACGTGGAGGTCACGCGGGTGGGGGATTTCCAC TACGTGACGGGCATGACCACTGACAACGTAAAGTGCCCATGCCAGGTTCCGGCTCCTGAA TTCTTCTCGGAGGTGGACGGAGTGCGGTTGCACAGGTACGCTCCGGCGTGCAGGCCTCTC CTACGGGAGGAGGTTACATTCCAGGTCGGGCTCAACCAATACCTGGTTGGGTCACAGCTA CCATGCGAGCCCGAACCGGATGTAGCAGTGCTCACTTCCATGCTCACCGACCCCTCCCAC ATCACAGCAGAAACGGCTAAGCGTAGGTTGGCCAGGGGGTCTCCCCCCTCCTTGGCCAGC TCTTCAGCTAGCCAGTTGTCTGCGCCTTCCTTGAAGGCGACATGCACTACCCACCATGTC TCTCCGGACGCTGACCTCATCGAGGCCAACCTCCTGTGGCGGCAGGAGATGGGCGGGAAC ATCACCCGCGTGGAGTCGGAGAACAAGGTGGTAGTCCTGGACTCTTTCGACCCGCTTCGA GCGGAGGAGGATGAGAGGGAAGTATCCGTTCCGGCGGAGATCCTGCGGAAATCCAAGAAG TTCCCCGCAGCGATGCCCATCTGGGCGCGCCCGGATTACAACCCTCCACTGTTAGAGTCC TGGAAGGACCCGGACTACGTCCCTCCGGTGGTGCACGGGTGCCCGTTGCCACCTATCAAG GCCCCTCCAATACCACCTCCACGGAGAAAGAGGACGGTTGTCCTAACAGAGTCCTCCGTG TCTTCTGCCTTAGCGGAGCTCGCTACTAAGACCTTCGGCAGCTCCGAATCATCGGCCGTC GACAGCGGCACGGCGACCGCCCTTCCTGACCAGGCCTCCGACGACGGTGACAAAGGATCC GACGTTGAGTCGTACTCCTCCATGCCCCCCCTTGAGGGGGAACCGGGGGACCCCGATCTC AGTGACGGGTCTTGGTCTACCGTGAGCGAGGAAGCTAGTGAGGATGTCGTCTGCTGCTCA ATGTCCTACACATGGACAGGCGCCTTGATCACGCCATGCGCTGCGGAGGAAAGCAAGCTG CCCATCAACGCGTTGAGCAACTCTTTGCTGCGCCACCATAACATGGTTTATGCCACAACA TCTCGCAGCGCAGGCCTGCGGCAGAAGAAGGTCACCTTTGACAGACTGCAAGTCCTGGAC GACCACTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCTAAA CTCCTATCCGTAGAGGAAGCCTGCAAGCTGACGCCCCCACATTCGGCCAAATCCAAGTTT GGCTATGGGGCAAAGGACGTCCGGAACCTATCCAGCAAGGCCGTTAACCACATCCACTCC GTGTGGAAGGACTTGCTGGAAGACACTGTGACACCAATTGACACCACCATCATGGCAAAA AATGAGGTTTTCTGTGTCCAACCAGAGAAAGGAGGCCGTAAGCCAGCCCGCCTTATCGTA TTCCCAGATCTGGGAGTCCGTGTATGCGAGAAGATGGCCCTCTATGATGTGGTCTCCACC CTTCCTCAGGTCGTGATGGGCTCCTCATACGGATTCCAGTACTCTCCTGGGCAGCGAGTC GAGTTCCTGGTGAATACCTGGAAATCAAAGAAAAACCCCATGGGCTTTTCATATGACACT CGCTGTTTCGACTCAACGGTCACCGAGAACGACATCCGTGTTGAGGAGTCAATTTACCAA TGTTGTGACTTGGCCCCCGAAGCCAGACAGGCCATAAAATCGCTCACAGAGCGGCTTTAT ATCGGGGGTCCTCTGACTAATTCAAAAGGGCAGAACTGCGGTTATCGCCGGTGCCGCGCG AGCGGCGTGCTGACGACTAGCTGCGGTAACACCCTCACATGTTACTTGAAGGCCTCTGCA GCCTGTCGAGCTGCGAAGCTCCAGGACTGCACGATGCTCGTGAACGGAGACGACCTCGTC GTTATCTGTGAAAGCGCGGGAACCCAAGAGGACGCGGCGAGCCTACGAGTCTTCACGGAG GCTATGACTAGGTACTCCGCCCCCCCCGGGGACCCGCCCCAACCAGAATACGACTTGGAG CTGATAACATCATGTTCCTCCAATGTGTCGGTCGCCCACGATGCATCAGGCAAAAGGGTG TACTACCTCACCCGTGATCCCACCACCCCCCTAGCACGGGCTGCGTGGGAGACAGCTAGA CACACTCCAGTTAACTCCTGGCTAGGCAACATTATTATGTATGCGCCCACTTTGTGGGCA AGGATGATTCTGATGACTCACTTCTTCTCCATCCTTCTAGCGCAGGAGCAACTTGAAAAA GCCCTGGACTGCCAGATCTACGGGGCCTGTTACTCCATTGAGCCACTTGACCTACCTCAG ATCATTGAACGACTCCATGGCCTTAGCGCATTTTCACTCCATAGTTACTCTCCAGGTGAG ATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCACCCTTGCGAGTCTGGAGA CATCGGGCCAGGAGCGTCCGCGCTAGGCTACTGTCCCAGGGAGGGAGGGCCGCCACTTGT GGCAAATACCTCTTCAACTGGGCAGTAAAAACCAAACTTAAACTCACTCCAATCCCGGCT GCGTCCCGGCTGGACTTGTCCGGCTGGTTCGTTGCTGGTTACAGCGGGGGAGACATATAT CACAGCCTGTCTCGTGCCCGACCCCGTTGGTTCATGCTGTGCCTACTCCTACTTTCTGTA GGGGTAGGCATCTACCTGCTCCCCAACCGATGA PF01543 HCV_capsid PF01542 HCV_core PF01539 HCV_env PF01560 HCV_NS1 PF01538 HCV_NS2 PF01006 HCV_NS4a PF01001 HCV_NS4b PF01506 HCV_NS5a PF08300 HCV_NS5a_1a PF08301 HCV_NS5a_1b PF02907 Peptidase_S29 PF00998 RdRP_3 component viral capsid component virion component viral envelope function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity function hydrolase activity function nucleotide binding function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function transferase activity function nucleotidyltransferase activity function binding function ATP binding function transferase activity, transferring phosphorus-containing groups function serine-type peptidase activity process interaction with host process virus-host interaction process metabolism process viral life cycle process transformation of host cell by virus process cellular metabolism process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process interaction between organisms process interspecies interaction between organisms process transcription process physiological process process symbiosis, encompassing mutualism through parasitism "
drug:(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile	" experimental This compound belongs to the benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-member ring with four carbon atoms, one nitrogen atom and one sulfur atom). Benzothiazoles Organic Compounds Heterocyclic Compounds Benzothiazoles Benzene and Substituted Derivatives Pyrimidines and Pyrimidine Derivatives Pyridines and Derivatives Thiazoles Polyamines Nitriles Secondary Amines benzene pyridine pyrimidine azole thiazole nitrile polyamine secondary amine carbonitrile amine organonitrogen compound logP 3.5 ALOGPS logS -4.5 ALOGPS Water Solubility 1.34e-02 g/l ALOGPS logP 3.27 ChemAxon IUPAC Name (2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile ChemAxon Traditional IUPAC Name (2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile ChemAxon Molecular Weight 372.446 ChemAxon Monoisotopic Weight 372.115715232 ChemAxon SMILES [H][C@](C#N)(C1=NC2=C(S1)C=CC=C2)C1=NC(NCCC2=CC=CN=C2)=NC=C1 ChemAxon Molecular Formula C20H16N6S ChemAxon InChI InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1 ChemAxon InChIKey InChIKey=RCYPVQCPYKNSTG-OAHLLOKOSA-N ChemAxon Polar Surface Area (PSA) 87.38 ChemAxon Refractivity 105.21 ChemAxon Polarizability 39.1 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 8.14 ChemAxon pKa (strongest basic) 5.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46937117 PubChem Substance 99444493 PDB JN5 BE0001277 Serine/threonine-protein kinase pim-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase pim-1 Involved in protein kinase activity Plays a role in signal transduction in blood cells. Contributes to both cell proliferation and survival and thus provide a selective advantage in tumorigenesis. May affect the structure or silencing of chromatin by phosphorylating HP1 gamma/CBX3 PIM1 6p21.2 Isoform 2:Cytoplasm. Nucleus. Isoform 1:Cell membrane None 7.01 45413.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8986 GenAtlas PIM1 GeneCards PIM1 GenBank Gene Database M27903 GenBank Protein Database 387022 UniProtKB P11309 UniProt Accession PIM1_HUMAN EC 2.7.11.1 >Proto-oncogene serine/threonine-protein kinase Pim-1 MPHEPHEPLTPPFSALPDPAGAPSRRQSRQRPQLSSDSPSAFRASRSHSRNATRSHSHSH SPRHSLRHSPGSGSCGSSSGHRPCADILEVGMLLSKINSLAHLRAAPCNDLHATKLAPGK EKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPME VVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFW QVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSP PEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRW CLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSK >1215 bp CTGCCGCACGAGCCCCACGAGCCGCTCACCCCGCCGTTCTCAGCGCTGCCCGACCCCGCT GGCGCGCCCTCCCGCCGCCAGTCCCGGCAGCGCCCTCAGTTGTCCTCCGACTCGCCCTCG GCCTTCCGCGCCAGCCGCAGCCACAGCCGCAACGCCACCCGCAGCCACAGCCACAGCCAC AGCCCCAGGCATAGCCTTCGGCACAGCCCCGGCTCCGGCTCCTGCGGCAGCTCCTCTGGG CACCGTCCCTGCGCCGACATCCTGGAGGTTGGGATGCTCTTGTCCAAAATCAACTCGCTT GCCCACCTGCGCGCCGCGCCCTGCAACGACCTGCACGCCACCAAGCTGGCGCCCGGCAAG GAGAAGGAGCCCCTGGAGTCGCAGTACCAGGTGGGCCCGCTACTGGGCAGCGGCGGCTTC GGCTCGGTCTACTCAGGCATCCGCGTCTCCGACAACTTGCCGGTGGCCATCAAACACGTG GAGAAGGACCGGATTTCCGACTGGGGAGAGCTGCCTAATGGCACTCGAGTGCCCATGGAA GTGGTCCTGCTGAAGAAGGTGAGCTCGGGTTTCTCCGGCGTCATTAGGCTCCTGGACTGG TTCGAGAGGCCCGACAGTTTCGTCCTGATCCTGGAGAGGNCCGAGCCGGTGCAAGATCTC TTCGACTTCATCACGGAAAGGGGAGCCCTGCAAGAGGAGCTGGCCCGCAGCTTCTTCTGG CAGGTGCTGGAGGCCGTGCGGCACTGCCACAACTGCGGGGTGCTCCACCGCGACATCAAG GACGAAAACATCCTTATCGACCTCAATCGCGGCGAGCTCAAGCTCATCGACTTCGGGTCG GGGGCGCTGCTCAAGGACACCGTCTACACGGACTTCGATGGGACCCGAGTGTATAGCCCT CCAGAGTGGATCCGCTACCATCGCTACCATGGCAGGTCGGCGGCAGTCTGGTCCCTGGGG ATCCTGCTGTATGATATGGTGTGTGGAGATATTCCTTTCGAGCATGACGAAGAGATCATC AGGGGCCAGGTTTTCTTCAGGCAGAGGGTCTCTTCAGAATGTCAGCATCTCATTAGATGG TGCTTGGCCCTGAGACCATCAGATAGGCCAACCTTCGAAGAAATCCAGAACCATCCATGG ATGCAAGATGTTCTCCTGCCCCAGGAAACTGCTGAGATCCACCTCCACAGCCTGTCGCCG GGGCCCAGCAAATAG PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:(2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE	" experimental This compound belongs to the tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the thrid position by an ethanamine. Tryptamines and Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Tryptamines and Derivatives Indoles Indazoles Alkyl Aryl Ethers Substituted Pyrroles Pyridines and Derivatives Benzene and Substituted Derivatives Pyrazoles Polyamines Monoalkylamines indole benzopyrazole indazole alkyl aryl ether pyridine benzene substituted pyrrole pyrrole azole pyrazole polyamine ether amine primary amine primary aliphatic amine organonitrogen compound logP 3.72 ALOGPS logS -5.4 ALOGPS Water Solubility 1.72e-03 g/l ALOGPS logP 3.07 ChemAxon IUPAC Name 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole ChemAxon Traditional IUPAC Name 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole ChemAxon Molecular Weight 397.4723 ChemAxon Monoisotopic Weight 397.190260383 ChemAxon SMILES [H][C@@](N)(COC1=CN=CC(=C1)C1=CC=C2NN=C(C)C2=C1)CC1=CNC2=CC=CC=C12 ChemAxon Molecular Formula C24H23N5O ChemAxon InChI InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1 ChemAxon InChIKey InChIKey=YWTBGJGMTBHQTM-IBGZPJMESA-N ChemAxon Polar Surface Area (PSA) 92.61 ChemAxon Refractivity 118.18 ChemAxon Polarizability 44.51 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 14.17 ChemAxon pKa (strongest basic) 9.24 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 10172943 PubChem Substance 99444544 ChemSpider 8348448 PDB L20 BE0001172 RAC-beta serine/threonine-protein kinase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown RAC-beta serine/threonine-protein kinase Involved in protein serine/threonine kinase activity General protein kinase capable of phosphorylating several known proteins AKT2 19q13.1-q13.2 None 6.31 55769.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:392 GenAtlas AKT2 GeneCards AKT2 GenBank Gene Database M77198 GenBank Protein Database 337491 UniProtKB P31751 UniProt Accession AKT2_HUMAN EC 2.7.11.1 PKB beta Protein kinase Akt-2 Protein kinase B, beta RAC-PK-beta >RAC-beta serine/threonine-protein kinase MNEVSVIKEGWLHKRGEYIKTWRPRYFLLKSDGSFIGYKERPEAPDQTLPPLNNFSVAEC QLMKTERPRPNTFVIRCLQWTTVIERTFHVDSPDEREEWMRAIQMVANSLKQRAPGEDPM DYKCGSPSDSSTTEEMEVAVSKARAKVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAM KILRKEVIIAKDEVAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFH LSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFGLCKEG ISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHERLFE LILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKEVMEHRFFLSINWQDVVQK KLLPPFKPQVTSEVDTRYFDDEFTAQSITITPPDRYDSLGLLELDQRTHFPQFSYSASIR E >1446 bp ATGAATGAGGTGTCTGTCATCAAAGAAGGCTGGCTCCACAAGCGTGGTGAATACATCAAG ACCTGGAGGCCACGGTACTTCCTGCTGAAGAGCGACGGCTCCTTCATTGGGTACAAGGAG AGGCCCGAGGCCCCTGATCAGACTCTACCCCCCTTAAACAACTTCTCCGTAGCAGAATGC CAGCTGATGAAGACCGAGAGGCCGCGACCCAACACCTTTGTCATACGCTGCCTGCAGTGG ACCACAGTCATCGAGAGGACCTTCCACGTGGATTCTCCAGACGAGAGGGAGGAGTGGATG CGGGCCATCCAGATGGTCGCCAACAGCCTCAAGCAGCGGGCCCCAGGCGAGGACCCCATG GACTACAAGTGTGGCTCCCCCAGTGACTCCTCCACGACTGAGGAGATGGAAGTGGCGGTC AGCAAGGCACGGGCTAAAGTGACCATGAATGACTTCGACTATCTCAAACTCCTTGGCAAG GGAACCTTTGGCAAAGTCATCCTGGTGCGGGAGAAGGCCACTGGCCGCTACTACGCCATG AAGATCCTGCGAAAGGAAGTCATCATTGCCAAGGATGAAGTCGCTCACACAGTCACCGAG AGCCGGGTCCTCCAGAACACCAGGCACCCGTTCCTCACTGCGCTGAAGTATGCCTTCCAG ACCCACGACCGCCTGTGCTTTGTGATGGAGTATGCCAACGGGGGTGAGCTGTTCTTCCAC CTGTCCCGGGAGCGTGTCTTCACAGAGGAGCGGGCCCGGTTTTATGGTGCAGAGATTGTC TCGGCTCTTGAGTACTTGCACTCGCGGGACGTGGTATACCGCGACATCAAGCTGGAAAAC CTCATGCTGGACAAAGATGGCCACATCAAGATCACTGACTTTGGCCTCTGCAAAGAGGGC ATCAGTGACGGGGCCACCATGAAAACCTTCTGTGGGACCCCGGAGTACCTGGCGCCTGAG GTGCTGGAGGACAATGACTATGGCCGGGCCGTGGACTGGTGGGGGCTGGGTGTGGTCATG TACGAGATGATGTGCGGCCGCCTGCCCTTCTACAACCAGGACCACGAGCGCCTCTTCGAG CTCATCCTCATGGAAGAGATCCGCTTCCCGCGCACGCTCAGCCCCGAGGCCAAGTCCCTG CTTGCTGGGCTGCTTAAGAAGGACCCCAAGCAGAGGCTTGGTGGGGGGCCCAGCGATGCC AAGGAGGTCATGGAGCACAGGTTCTTCCTCAGCATCAACTGGCAGGACGTGGTCCAGAAG AAGCTCCTGCCACCCTTCAAACCTCAGGTCACGTCCGAGGTCGACACAAGGTACTTCGAT GATGAATTTACCGCCCAGTCCATCACAATCACACCCCCTGACCGCTATGACAGCCTGGGC TTACTGGAGCTGGACCAGCGGACCCACTTCCCCCAGTTCTCCTACTCGGCCAGCATCCGC GAGTGA PF00169 PH PF00069 Pkinase PF00433 Pkinase_C function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification BE0001065 Glycogen synthase kinase-3 beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glycogen synthase kinase-3 beta Involved in protein kinase activity Participates in the Wnt signaling pathway. Implicated in the hormonal control of several regulatory proteins including glycogen synthase, MYB and the transcription factor JUN. Phosphorylates JUN at sites proximal to its DNA-binding domain, thereby reducing its affinity for DNA GSK3B 3q13.3 None 8.97 46745.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4617 GenAtlas GSK3B GeneCards GSK3B GenBank Gene Database L33801 GenBank Protein Database 529237 UniProtKB P49841 UniProt Accession GSK3B_HUMAN EC 2.7.11.26 GSK-3 beta >Glycogen synthase kinase-3 beta MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTK VIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSG EKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHR DIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDV WSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHP WTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALF NFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST >1263 bp ATGTCAGGGCGGCCCAGAACCACCTCCTTTGCGGAGAGCTGCAAGCCGGTGCAGCAGCCT TCAGCTTTTGGCAGCATGAAAGTTAGCAGAGACAAGGACGGCAGCAAGGTGACAACAGTG GTGGCAACTCCTGGGCAGGGTCCAGACAGGCCACAAGAAGTCAGCTATACAGACACTAAA GTGATTGGAAATGGATCATTTGGTGTGGTATATCAAGCCAAACTTTGTGATTCAGGAGAA CTGGTCGCCATCAAGAAAGTATTGCAGGACAAGAGATTTAAGAATCGAGAGCTCCAGATC ATGAGAAAGCTAGATCACTGTAACATAGTCCGATTGCGTTATTTCTTCTACTCCAGTGGT GAGAAGAAAGATGAGGTCTATCTTAATCTGGTGCTGGACTATGTTCCGGAAACAGTATAC AGAGTTGCCAGACACTATAGTCGAGCCAAACAGACGCTCCCTGTGATTTATGTCAAGTTG TATATGTATCAGCTGTTCCGAAGTTTAGCCTATATCCATTCCTTTGGAATCTGCCATCGG GATATTAAACCGCAGAACCTCTTGTTGGATCCTGATACTGCTGTATTAAAACTCTGTGAC TTTGGAAGTGCAAAGCAGCTGGTCCGAGGAGAACCCAATGTTTCGTATATCTGTTCTCGG TACTATAGGGCACCAGAGTTGATCTTTGGAGCCACTGATTATACCTCTAGTATAGATGTA TGGTCTGCTGGCTGTGTGTTGGCTGAGCTGTTACTAGGACAACCAATATTTCCAGGGGAT AGTGGTGTGGATCAGTTGGTAGAAATAATCAAGGTCCTGGGAACTCCAACAAGGGAGCAA ATCAGAGAAATGAACCCAAACTACACAGAATTTAAATTCCCTCAAATTAAGGCACATCCT TGGACTAAGGTCTTCCGACCCCGAACTCCACCGGAGGCAATTGCACTGTGTAGCCGTCTG CTGGAGTATACACCAACTGCCCGACTAACACCACTGGAAGCTTGTGCACATTCATTTTTT GATGAATTACGGGACCCAAATGTCAAACATCCAAATGGGCGAGACACACCTGCACTCTTC AACTTCACCACTCAAGAACTGTCAAGTAATCCACCTCTGGCTACCATCCTTATTCCTCCT CATGCTCGGATTCAAGCAGCTGCTTCAACCCCCACAAATGCCACAGCAGCGTCAGATGCT AATACTGGAGACCGTGGACAGACCAATAATGCTGCTTCTGCATCAGCTTCCAACTCCACC TGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003762 cAMP-dependent protein kinase inhibitor alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase inhibitor alpha Involved in cAMP-dependent protein kinase inhibitor act Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains PKIA 8q21.12 None 4.18 7988.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9017 GeneCards PKIA GenBank Gene Database S76965 GenBank Protein Database 243494 UniProtKB P61925 UniProt Accession IPKA_HUMAN cAMP-dependent protein kinase inhibitor, muscle/brain isoform PKI-alpha >cAMP-dependent protein kinase inhibitor alpha MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKTEGEEDAQRSS TEQSGEAQGEAAKSES >231 bp ATGACTGATGTGGAAACTACATATGCAGATTTTATTGCTTCAGGAAGAACAGGTAGAAGA AATGCAATACATGATATCCTGGTTTCCTCTGCAAGTGGCAACAGCAATGAATTAGCCTTG AAATTAGCAGGTCTTGATATCAACAAGACAGAAGGTGAAGAAGATGCACAACGAAGTTCT ACAGAACAAAGTGGGGAAGCCCAGGGAGAAGCAGCAAAATCTGAAAGCTAA PF02827 PKI function enzyme regulator activity function enzyme inhibitor activity function kinase inhibitor activity function protein kinase inhibitor activity function cAMP-dependent protein kinase inhibitor activity process regulation of kinase activity process regulation of protein kinase activity process negative regulation of protein kinase activity process regulation of biological process process regulation of enzyme activity process regulation of transferase activity "
drug:(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol	" experimental This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Toluenes Alkyl Aryl Ethers Morpholines Tertiary Amines Secondary Alcohols Polyamines alkyl aryl ether toluene oxazinane morpholine secondary alcohol tertiary amine polyamine ether amine alcohol organonitrogen compound logP 1.3 ALOGPS logS -1.6 ALOGPS Water Solubility 6.75e+00 g/l ALOGPS logP 2.01 ChemAxon IUPAC Name (2S)-1-(2,5-dimethylphenoxy)-3-(morpholin-4-yl)propan-2-ol ChemAxon Traditional IUPAC Name (2S)-1-(2,5-dimethylphenoxy)-3-(morpholin-4-yl)propan-2-ol ChemAxon Molecular Weight 265.348 ChemAxon Monoisotopic Weight 265.167793607 ChemAxon SMILES [H][C@@](O)(COC1=C(C)C=CC(C)=C1)CN1CCOCC1 ChemAxon Molecular Formula C15H23NO3 ChemAxon InChI InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1 ChemAxon InChIKey InChIKey=HVMGGHDPXHODHE-AWEZNQCLSA-N ChemAxon Polar Surface Area (PSA) 41.93 ChemAxon Refractivity 75.66 ChemAxon Polarizability 29.76 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.08 ChemAxon pKa (strongest basic) 6.66 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 41617 PubChem Compound 831616 PubChem Substance 99444044 ChemSpider 726265 PDB CMZ BE0000988 Beta-secretase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-secretase 1 Involved in aspartic-type signal peptidase activity Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the generation and extracellular release of beta-cleaved soluble APP, and a corresponding cell-associated C-terminal fragment which is later released by gamma-secretase BACE1 11q23.2-q23.3 Membrane; single-pass type I membrane protein 458-478 5.19 55764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:933 GenAtlas BACE1 GeneCards BACE1 GenBank Gene Database AF190725 GenBank Protein Database 6118539 UniProtKB P56817 UniProt Accession BACE1_HUMAN Asp 2 ASP2 Aspartyl protease 2 Beta-secretase 1 precursor Beta-site amyloid precursor protein cleaving enzyme 1 Beta-site APP cleaving enzyme 1 EC 3.4.23.46 Memapsin-2 Membrane-associated aspartic protease 2 >Beta-secretase 1 precursor MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSF VEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSST YRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGIL GLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGI DHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKK VFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRIT ILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC HVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQW RCLRCLRQQHDDFADDISLLK >1506 bp ATGGCCCAAGCCCTGCCCTGGCTCCTGCTGTGGATGGGCGCGGGAGTGCTGCCTGCCCAC GGCACCCAGCACGGCATCCGGCTGCCCCTGCGCAGCGGCCTGGGGGGCGCCCCCCTGGGG CTGCGGCTGCCCCGGGAGACCGACGAAGAGCCCGAGGAGCCCGGCCGGAGGGGCAGCTTT GTGGAGATGGTGGACAACCTGAGGGGCAAGTCGGGGCAGGGCTACTACGTGGAGATGACC GTGGGCAGCCCCCCGCAGACGCTCAACATCCTGGTGGATACAGGCAGCAGTAACTTTGCA GTGGGTGCTGCCCCCCACCCCTTCCTGCATCGCTACTACCAGAGGCAGCTGTCCAGCACA TACCGGGACCTCCGGAAGGGTGTGTATGTGCCCTACACCCAGGGCAAGTGGGAAGGGGAG CTGGGCACCGACCTGGTAAGCATCCCCCATGGCCCCAACGTCACTGTGCGTGCCAACATT GCTGCCATCACTGAATCAGACAAGTTCTTCATCAACGGCTCCAACTGGGAAGGCATCCTG GGGCTGGCCTATGCTGAGATTGCCAGGCCTGACGACTCCCTGGAGCCTTTCTTTGACTCT CTGGTAAAGCAGACCCACGTTCCCAACCTCTTCTCCCTGCAGCTTTGTGGTGCTGGCTTC CCCCTCAACCAGTCTGAAGTGCTGGCCTCTGTCGGAGGGAGCATGATCATTGGAGGTATC GACCACTCGCTGTACACAGGCAGTCTCTGGTATACACCCATCCGGCGGGAGTGGTATTAT GAGGTGATCATTGTGCGGGTGGAGATCAATGGACAGGATCTGAAAATGGACTGCAAGGAG TACAACTATGACAAGAGCATTGTGGACAGTGGCACCACCAACCTTCGTTTGCCCAAGAAA GTGTTTGAAGCTGCAGTCAAATCCATCAAGGCAGCCTCCTCCACGGAGAAGTTCCCTGAT GGTTTCTGGCTAGGAGAGCAGCTGGTGTGCTGGCAAGCAGGCACCACCCCTTGGAACATT TTCCCAGTCATCTCACTCTACCTAATGGGTGAGGTTACCAACCAGTCCTTCCGCATCACC ATCCTTCCGCAGCAATACCTGCGGCCAGTGGAAGATGTGGCCACGTCCCAAGACGACTGT TACAAGTTTGCCATCTCACAGTCATCCACGGGCACTGTTATGGGAGCTGTTATCATGGAG GGCTTCTACGTTGTCTTTGATCGGGCCCGAAAACGAATTGGCTTTGCTGTCAGCGCTTGC CATGTGCACGATGAGTTCAGGACGGCAGCGGTGGAAGGCCCTTTTGTCACCTTGGACATG GAAGACTGTGGCTACAACATTCCACAGACAGATGAGTCAACCCTCATGACCATAGCCTAT GTCATGGCTGCCATCTGCGCCCTCTTCATGCTGCCACTCTGCCTCATGGTGTGTCAGTGG CGCTGCCTCCGCTGCCTGCGCCAGCAGCATGATGACTTTGCTGATGACATCTCCCTGCTG AAGTGA PF00026 Asp function hydrolase activity function peptidase activity function endopeptidase activity function pepsin A activity function aspartic-type endopeptidase activity function catalytic activity function aspartic-type signal peptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE	" experimental This compound belongs to the bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. Bipyridines and Oligopyridines Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Bipyridines and Oligopyridines Indoles and Derivatives Alkyl Aryl Ethers Polyamines Monoalkylamines indole or derivative alkyl aryl ether ether polyamine primary amine amine primary aliphatic amine organonitrogen compound logP 2.13 ALOGPS logS -4 ALOGPS Water Solubility 3.84e-02 g/l ALOGPS logP -0.0083 ChemAxon IUPAC Name 3-[(2S)-2-amino-3-[(5-{7H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-6H-indole ChemAxon Traditional IUPAC Name 3-[(2S)-2-amino-3-[(5-{7H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-6H-indole ChemAxon Molecular Weight 384.4338 ChemAxon Monoisotopic Weight 384.169859292 ChemAxon SMILES [H][C@@](N)(COC1=CN=CC(=C1)C1=NCC2=NN=CC2=C1)CC1=C2C=CCC=C2N=C1 ChemAxon Molecular Formula C22H20N6O ChemAxon InChI InChI=1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/t17-/m0/s1 ChemAxon InChIKey InChIKey=CCIACUJJBPSOHE-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 97.58 ChemAxon Refractivity 115.73 ChemAxon Polarizability 41.89 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.34 ChemAxon pKa (strongest basic) 9.5 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46937052 PubChem Substance 99443595 PDB 4PY BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol	" experimental This compound belongs to the carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Carbazoles Organic Compounds Heterocyclic Compounds Indoles and Derivatives Carbazoles Indoles Phenol Ethers Alkyl Aryl Ethers Pyrroles Secondary Alcohols 1,2-Aminoalcohols Polyamines Dialkylamines indole phenol ether alkyl aryl ether benzene pyrrole 1,2-aminoalcohol secondary alcohol secondary amine polyamine ether secondary aliphatic amine amine alcohol organonitrogen compound logP 3.12 ALOGPS logS -4 ALOGPS Water Solubility 3.10e-02 g/l ALOGPS logP 2.71 ChemAxon IUPAC Name [(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](propan-2-yl)amine ChemAxon Traditional IUPAC Name [(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](isopropyl)amine ChemAxon Molecular Weight 298.3795 ChemAxon Monoisotopic Weight 298.168127958 ChemAxon SMILES [H][C@](O)(CNC(C)C)COC1=CC=CC2=C1C1=C(N2)C=CC=C1 ChemAxon Molecular Formula C18H22N2O2 ChemAxon InChI InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1 ChemAxon InChIKey InChIKey=BQXQGZPYHWWCEB-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 57.28 ChemAxon Refractivity 87.79 ChemAxon Polarizability 34.14 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 14.03 ChemAxon pKa (strongest basic) 9.67 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 13023332 PubChem Substance 99444014 PDB CAU BE0001248 Lysozyme Enterobacteria phage T4 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lysozyme Involved in lysozyme activity Helps to release the mature phage particles from the cell wall by breaking down the peptidoglycan E Cytoplasmic None 10.08 18636.0 Enterobacteria phage T4 GenBank Gene Database X04567 GenBank Protein Database 15261 UniProtKB P00720 UniProt Accession LYS_BPT4 EC 3.2.1.17 Endolysin Lysis protein Muramidase >Lysozyme MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITK DEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRM LQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNL >495 bp ATGAATATATTTGAAATGTTACGTATAGATGAACGTCTTAGACTTAAAATCTATAAAGAC ACAGAAGGCTATTACACTATTGGCATCGGTCATTTGCTTACAAAAAGTCCATCACTTAAT GCTGCTAAATCTGAATTAGATAAAGCTATTGGGCGTAATTGCAATGGTGTAATTACAAAA GATGAGGCTGAAAAACTCTTTAATCAGGATGTTGATGCTGCTGTTCGCGGAATTCTGAGA AATGCTAAATTAAAACCGGTTTATGATTCTCTTGATGCGGTTCGTCGCTGTGCATTGATT AATATGGTTTTCCAAATGGGAGAAACCGGTGTGGCAGGATTTACTAACTCTTTACGTATG CTTCAACAAAAACGCTGGGATGAAGCAGCAGTTAACTTAGCTAAAAGTATATGGTATAAT CAAACACCTAATCGCGCAAAACGAGTCATTACAACGTTTAGAACTGGCACTTGGGACGCG TATAAAAATCTATAA PF00959 Phage_lysozyme function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function lysozyme activity function catalytic activity function hydrolase activity process physiological process process catabolism process cellular catabolism process metabolism process cell wall catabolism process peptidoglycan catabolism process macromolecule metabolism process carbohydrate metabolism process cellular carbohydrate metabolism process peptidoglycan metabolism BE0000694 Beta-2 adrenergic receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-2 adrenergic receptor Involved in beta2-adrenergic receptor activity Beta-adrenergic receptors mediate the catecholamine- induced activation of adenylate cyclase through the action of G proteins. The beta-2-adrenergic receptor binds epinephrine with an approximately 30-fold greater affinity than it does norepinephrine ADRB2 5q31-q32 Membrane; multi-pass membrane protein 35-58 72-95 107-129 151-174 197-220 275-298 306-329 7.44 46557.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:286 GenAtlas ADRB2 GeneCards ADRB2 GenBank Gene Database Y00106 GenBank Protein Database 29371 IUPHAR 29 Guide to Pharmacology 4 UniProtKB P07550 UniProt Accession ADRB2_HUMAN Beta-2 adrenoceptor Beta-2 adrenoreceptor >Beta-2 adrenergic receptor MGQPGNGSAFLLAPNRSHAPDHDVTQQRDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAK FERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTAS IETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQE AINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRF HVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQD NLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSSNGNT GEQSGYHVEQEKENKLLCEDLPGTEDFVGHQGTVPSDNIDSQGRNCSTNDSLL >1242 bp ATGGGGCAACCCGGGAACGGCAGCGCCTTCTTGCTGGCACCCAATAGAAGCCATGCGCCG GACCACGACGTCACGCAGCAAAGGGACGAGGTGTGGGTGGTGGGCATGGGCATCGTCATG TCTCTCATCGTCCTGGCCATCGTGTTTGGCAATGTGCTGGTCATCACAGCCATTGCCAAG TTCGAGCGTCTGCAGACGGTCACCAACTACTTCATCACTTCACTGGCCTGTGCTGATCTG GTCATGGGCCTGGCAGTGGTGCCCTTTGGGGCCGCCCATATTCTTATGAAAATGTGGACT TTTGGCAACTTCTGGTGCGAGTTTTGGACTTCCATTGATGTGCTGTGCGTCACGGCCAGC ATTGAGACCCTGTGCGTGATCGCAGTGGATCGCTACTTTGCCATTACTTCACCTTTCAAG TACCAGAGCCTGCTGACCAAGAATAAGGCCCGGGTGATCATTCTGATGGTGTGGATTGTG TCAGGCCTTACCTCCTTCTTGCCCATTCAGATGCACTGGTACCGGGCCACCCACCAGGAA GCCATCAACTGCTATGCCAATGAGACCTGCTGTGACTTCTTCACGAACCAAGCCTATGCC ATTGCCTCTTCCATCGTGTCCTTCTACGTTCCCCTGGTGATCATGGTCTTCGTCTACTCC AGGGTCTTTCAGGAGGCCAAAAGGCAGCTCCAGAAGATTGACAAATCTGAGGGCCGCTTC CATGTCCAGAACCTTAGCCAGGTGGAGCAGGATGGGCGGACGGGGCATGGACTCCGCAGA TCTTCCAAGTTCTGCTTGAAGGAGCACAAAGCCCTCAAGACGTTAGGCATCATCATGGGC ACTTTCACCCTCTGCTGGCTGCCCTTCTTCATCGTTAACATTGTGCATGTGATCCAGGAT AACCTCATCCGTAAGGAAGTTTACATCCTCCTAAATTGGATAGGCTATGTCAATTCTGGT TTCAATCCCCTTATCTACTGCCGGAGCCCAGATTTCAGGATTGCCTTCCAGGAGCTTCTG TGCCTGCGCAGGTCTTCTTTGAAGGCCTATGGGAATGGCTACTCCAGCAACGGCAACACA GGGGAGCAGAGTGGATATCACGTGGAACAGGAGAAAGAAAATAAACTGCTGTGTGAAGAC CTCCCAGGCACGGAAGACTTTGTGGGCCATCAAGGTACTGTGCCTAGCGATAACATTGAT TCACAAGGGAGGAATTGTAGTACAAATGACTCACTGCTGTAA PF00001 7tm_1 component intrinsic to membrane component integral to membrane component membrane component cell function amine receptor activity function signal transducer activity function adrenoceptor activity function receptor activity function beta-adrenergic receptor activity function transmembrane receptor activity function beta2-adrenergic receptor activity function G-protein coupled receptor activity function rhodopsin-like receptor activity process cell surface receptor linked signal transduction process G-protein coupled receptor protein signaling pathway process cellular process process cell communication process signal transduction "
drug:(2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL	" experimental This compound belongs to the nitroquinolines and derivatives. These are compounds containing a nitro group attached to a quinoline moiety. Nitroquinolines and Derivatives Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Nitroquinolines and Derivatives Aminoquinolines and Derivatives Nitrobenzenes Pyridines and Derivatives Secondary Alcohols Nitro Compounds 1,2-Aminoalcohols Nitronic Acids Organic Oxoazanium Compounds Polyamines Secondary Amines Monoalkylamines aminoquinoline nitrobenzene benzene pyridine nitro compound secondary alcohol nitronic acid 1,2-aminoalcohol polyamine secondary amine organic oxoazanium primary amine primary aliphatic amine alcohol organonitrogen compound amine logP 0.6 ALOGPS logS -2.3 ALOGPS Water Solubility 1.19e+00 g/l ALOGPS logP 0.12 ChemAxon IUPAC Name (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol ChemAxon Traditional IUPAC Name (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol ChemAxon Molecular Weight 262.2646 ChemAxon Monoisotopic Weight 262.106590334 ChemAxon SMILES [H][C@](O)(CN)CNC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O ChemAxon Molecular Formula C12H14N4O3 ChemAxon InChI InChI=1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1 ChemAxon InChIKey InChIKey=MBZPCTWLFNYBND-QMMMGPOBSA-N ChemAxon Polar Surface Area (PSA) 116.99 ChemAxon Refractivity 71.41 ChemAxon Polarizability 26.28 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.44 ChemAxon pKa (strongest basic) 9.2 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6540273 PubChem Substance 99443508 ChemSpider 5022672 PDB 3B3 BE0003382 Serine/threonine-protein kinase Chk1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase Chk1 Involved in protein kinase activity Required for checkpoint mediated cell cycle arrest in response to DNA damage or the presence of unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. Recognizes the substrate consensus sequence [R-X-X- S/T]. Binds to and phosphorylates CDC25A, CDC25B and CDC25C. Phosphorylation of CDC25A at 'Ser-178' and 'Thr-507' and phosphorylation of CDC25C at 'Ser-216' creates binding sites for 14-3-3 proteins which inhibit CDC25A and CDC25C. Phosphorylation of CDC25A at 'Ser-76', 'Ser-124', 'Ser-178', 'Ser-279' and 'Ser- 293' promotes proteolysis of CDC25A. Inhibition of CDC25 activity leads to increased inhibitory tyrosine phosphorylation of CDK- cyclin complexes and blocks cell cycle progression. Binds to and phosphorylates RAD51 at 'Thr-309', which may enhance the association of RAD51 with chromatin and promote DNA repair by homologous recombination. Binds to and phosphorylates TLK1 at 'Ser-743', which prevents the TLK1-dependent phosphorylation of the chromatin assembly factor ASF1A. This may affect chromatin assembly during S phase or DNA repair. May also phosphorylate multiple sites within the C-terminus of TP53, which promotes activation of TP53 by acetylation and enhances suppression of cellular proliferation CHEK1 11q24-q24 Nucleus. Cytoplasm None 8.38 54420.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1925 GenAtlas CHEK1 GenBank Gene Database AF016582 UniProtKB O14757 UniProt Accession CHK1_HUMAN EC 2.7.11.1 >Serine/threonine-protein kinase Chk1 MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINK MLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVY LHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLK RREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLA LLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDF SPVNSASSEENVKYSSSQPEPRTGLSLWDTSPSYIDKLVQGISFSQPTCPDHMLLNSQLL GTPGSSQNPWQRLVKRMTRFFTKLDADKSYQCLKETCEKLGYQWKKSCMNQVTISTTDRR NNKLIFKVNLLEMDDKILVDFRLSKGDGLEFKRHFLKIKGKLIDIVSSQKVWLPAT >1431 bp ATGGCAGTGCCCTTTGTGGAAGACTGGGACTTGGTGCAAACCCTGGGAGAAGGTGCCTAT GGAGAAGTTCAACTTGCTGTGAATAGAGTAACTGAAGAAGCAGTCGCAGTGAAGATTGTA GATATGAAGCGTGCCGTAGACTGTCCAGAAAATATTAAGAAAGAGATCTGTATCAATAAA ATGCTAAATCATGAAAATGTAGTAAAATTCTATGGTCACAGGAGAGAAGGCAATATCCAA TATTTATTTCTGGAGTACTGTAGTGGAGGAGAGCTTTTTGACAGAATAGAGCCAGACATA GGCATGCCTGAACCAGATGCTCAGAGATTCTTCCATCAACTCATGGCAGGGGTGGTTTAT CTGCATGGTATTGGAATAACTCACAGGGATATTAAACCAGAAAATCTTCTGTTGGATGAA AGGGATAACCTCAAAATCTCAGACTTTGGCTTGGCAACAGTATTTCGGTATAATAATCGT GAGCGTTTGTTGAACAAGATGTGTGGTACTTTACCATATGTTGCTCCAGAACTTCTGAAG AGAAGAGAATTTCATGCAGAACCAGTTGATGTTTGGTCCTGTGGAATAGTACTTACTGCA ATGCTCGCTGGAGAATTGCCATGGGACCAACCCAGTGACAGCTGTCAGGAGTATTCTGAC TGGAAAGAAAAAAAAACATACCTCAACCCTTGGAAAAAAATCGATTCTGCTCCTCTAGCT CTGCTGCATAAAATCTTAGTTGAGAATCCATCAGCAAGAATTACCATTCCAGACATCAAA AAAGATAGATGGTACAACAAACCCCTCAAGAAAGGGGCAAAAAGGCCCCGAGTCACTTCA GGTGGTGTGTCAGAGTCTCCCAGTGGATTTTCTAAGCACATTCAATCCAATTTGGACTTC TCTCCAGTAAACAGTGCTTCTAGTGAAGAAAATGTGAAGTACTCCAGTTCTCAGCCAGAA CCCCGCACAGGTCTTTCCTTATGGGATACCAGCCCCTCATACATTGATAAATTGGTACAA GGGATCAGCTTTTCCCAGCCCACATGTCCTGATCATATGCTTTTGAATAGTCAGTTACTT GGCACCCCAGGATCCTCACAGAACCCCTGGCAGCGGTTGGTCAAAAGAATGACACGATTC TTTACCAAATTGGATGCAGACAAATCTTATCAATGCCTGAAAGAGACTTGTGAGAAGTTG GGCTATCAATGGAAGAAAAGTTGTATGAATCAGGTTACTATATCAACAACTGATAGGAGA AACAATAAACTCATTTTCAAAGTGAATTTGTTAGAAATGGATGATAAAATATTGGTTGAC TTCCGGCTTTCTAAGGGTGATGGATTGGAGTTCAAGAGACACTTCCTGAAGATTAAAGGG AAGCTGATTGATATTGTGAGCAGCCAGAAGGTTTGGCTTCCTGCCACATGA PF00069 Pkinase function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification "
drug:(2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL	" experimental This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Dichlorobenzenes Aminopyrimidines and Derivatives Alkyl Aryl Ethers Aryl Chlorides Tertiary Amines Secondary Alcohols Polyamines Secondary Amines Organochlorides alkyl aryl ether aminopyrimidine chlorobenzene aryl chloride aryl halide pyrimidine secondary alcohol tertiary amine polyamine secondary amine ether amine organochloride organohalogen alcohol organonitrogen compound logP 4.38 ALOGPS logS -4.3 ALOGPS Water Solubility 2.00e-02 g/l ALOGPS logP 4.64 ChemAxon IUPAC Name 4-N-(2,5-dichlorophenyl)-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine ChemAxon Traditional IUPAC Name 4-N-(2,5-dichlorophenyl)-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine ChemAxon Molecular Weight 448.346 ChemAxon Monoisotopic Weight 447.122880419 ChemAxon SMILES [H][C@@](O)(COC1=CC=C(NC2=NC(NC3=C(Cl)C=CC(Cl)=C3)=CC=N2)C=C1)CN(C)C ChemAxon Molecular Formula C21H23Cl2N5O2 ChemAxon InChI InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1 ChemAxon InChIKey InChIKey=GNLAGGCSJGJECE-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 82.54 ChemAxon Refractivity 120.01 ChemAxon Polarizability 47.25 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.61 ChemAxon pKa (strongest basic) 8.7 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 445953 PubChem Substance 99444226 ChemSpider 393433 PDB FBL BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL	" experimental This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Alkyl Aryl Ethers Fluorobenzenes Aminopyrimidines and Derivatives Aryl Fluorides Tertiary Amines Secondary Alcohols Polyamines Secondary Amines Organofluorides alkyl aryl ether aminopyrimidine fluorobenzene aryl fluoride aryl halide pyrimidine secondary alcohol tertiary amine polyamine secondary amine ether amine organofluoride organohalogen alcohol organonitrogen compound logP 3.45 ALOGPS logS -4.1 ALOGPS Water Solubility 3.61e-02 g/l ALOGPS logP 3.63 ChemAxon IUPAC Name 4-N-(2,6-difluorophenyl)-6-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-4,6-diamine ChemAxon Traditional IUPAC Name 4-N-(2,6-difluorophenyl)-6-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-4,6-diamine ChemAxon Molecular Weight 415.4364 ChemAxon Monoisotopic Weight 415.181981415 ChemAxon SMILES [H][C@@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC=C3F)=C2)C=C1)CN(C)C ChemAxon Molecular Formula C21H23F2N5O2 ChemAxon InChI InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m0/s1 ChemAxon InChIKey InChIKey=ZVSBKYYVBCKDBO-HNNXBMFYSA-N ChemAxon Polar Surface Area (PSA) 82.54 ChemAxon Refractivity 111.2 ChemAxon Polarizability 42.79 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.33 ChemAxon pKa (strongest basic) 8.7 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 445950 PubChem Substance 99444222 ChemSpider 393430 PDB FAP BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine	" experimental This compound belongs to the alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Alkaloids and Derivatives Organic Compounds Alkaloids and Derivatives Benzene and Substituted Derivatives Piperidines Tertiary Amines Polyamines piperidine benzene tertiary amine polyamine amine organonitrogen compound logP 5.34 ALOGPS logS -5.8 ALOGPS Water Solubility 3.71e-04 g/l ALOGPS logP 5.02 ChemAxon IUPAC Name (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine ChemAxon Traditional IUPAC Name (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine ChemAxon Molecular Weight 259.4296 ChemAxon Monoisotopic Weight 259.229999933 ChemAxon SMILES [H][C@](C)(C[C@@]([H])(C)C1=CC=CC=C1)C[C@]1([H])CCCCN1C ChemAxon Molecular Formula C18H29N ChemAxon InChI InChI=1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/t15-,16+,18-/m0/s1 ChemAxon InChIKey InChIKey=UEEAJOUBQAEABH-JZXOWHBKSA-N ChemAxon Polar Surface Area (PSA) 3.24 ChemAxon Refractivity 84.07 ChemAxon Polarizability 32.42 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 10.02 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937121 PubChem Substance 99444542 PDB L18 BE0004153 Probable L-lysine-epsilon aminotransferase Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Probable L-lysine-epsilon aminotransferase Amino acid transport and metabolism L-lysine + 2-oxoglutarate = 2-aminoadipate 6- semialdehyde + L-glutamate lat None 5.84 49011.6 Mycobacterium tuberculosis GeneCards lat GenBank Gene Database BX842582 GenBank Protein Database 2076674 UniProtKB P63509 UniProt Accession LAT_MYCTU L-lysine aminotransferase Lysine 6-aminotransferase >Probable L-lysine-epsilon aminotransferase MAAVVKSVALAGRPTTPDRVHEVLGRSMLVDGLDIVLDLTRSGGSYLVDAITGRRYLDMF TFVASSALGMNPPALVDDREFHAELMQAALNKPSNSDVYSVAMARFVETFARVLGDPALP HLFFVEGGALAVENALKAAFDWKSRHNQAHGIDPALGTQVLHLRGAFHGRSGYTLSLTNT KPTITARFPKFDWPRIDAPYMRPGLDEPAMAALEAEALRQARAAFETRPHDIACFVAEPI QGEGGDRHFRPEFFAAMRELCDEFDALLIFDEVQTGCGLTGTAWAYQQLDVAPDIVAFGK KTQVCGVMAGRRVDEVADNVFAVPSRLNSTWGGNLTDMVRARRILEVIEAEGLFERAVQH GKYLRARLDELAADFPAVVLDPRGRGLMCAFSLPTTADRDELIRQLWQRAVIVLPAGADT VRFRPPLTVSTAEIDAAIAAVRSALPVVT >1371 bp ATGCGTCCCTATTACATCGCCATCGTGGGCTCCGGGCCGTCGGCGTTCTTCGCCGCGGCA TCCTTGCTGAAGGCCGCCGACACGACCGAGGACCTCGACATGGCCGTCGACATGCTGGAG ATGTTGCCGACTCCCTGGGGGCTGGTGCGCTCCGGGGTCGCGCCGGATCACCCCAAGATC AAGTCGATCAGCAAGCAATTCGAAAAGACGGCCGAGGACCCCCGCTTCCGCTTCTTCGGC AATGTGGTCGTCGGCGAACACGTCCAGCCCGGCGAGCTCTCCGAGCGCTACGACGCCGTG ATCTACGCCGTCGGCGCGCAGTCCGATCGCATGTTGAACATCCCCGGTGAGGACCTGCCG GGCAGTATCGCCGCCGTCGATTTCGTCGGCTGGTACAACGCACATCCACACTTCGAGCAG GTATCACCCGATCTGTCGGGCGCCCGGGCCGTAGTTATCGGCAATGGAAACGTCGCGCTA GACGTGGCACGGATTCTGCTCACCGATCCCGACGTGTTGGCACGCACCGATATCGCCGAT CACGCTTTGGAATCGCTACGCCCACGCGGTATCCAGGAGGTGGTGATCGTCGGGCGCCGA GGTCCGCTGCAGGCCGCGTTCACCACGTTGGAGTTGCGCGAGCTGGCCGACCTCGACGGG GTTGACGTGGTGATCGATCCGGCGGAGCTGGACGGCATTACCGACGAGGACGCGGCCGCG GTGGGCAAGGTCTGCAAGCAGAACATCAAGGTGCTGCGTGGCTATGCGGACCGCGAACCC CGCCCGGGACACCGCCGCATGGTGTTCCGGTTCTTGACCTCTCCGATCGAGATCAAGGGC AAGCGCAAAGTGGAGCGGATCGTGCTGGGCCGCAACGAGCTGGTCTCCGACGGCAGCGGG CGAGTGGCGGCCAAGGACACCGGCGAGCGCGAGGAGCTGCCAGCTCAGCTGGTCGTGCGG TCGGTCGGCTACCGCGGGGTGCCCACGCCCGGGCTGCCGTTCGACGACCAGAGCGGGACC ATCCCCAACGTCGGCGGCCGAATCAACGGCAGCCCCAACGAATACGTCGTCGGGTGGATC AAGCGCGGGCCGACCGGGGTGATCGGGACCAACAAGAAGGACGCCCAAGACACCGTCGAC ACCTTGATCAAGAATCTTGGCAACGCCAAGGAGGGCGCCGAGTGCAAGAGCTTTCCGGAA GATCATGCCGACCAGGTGGCCGACTGGCTAGCAGCACGCCAGCCGAAGCTGGTCACGTCG GCCCACTGGCAGGTGATCGACGCTTTCGAGCGGGCCGCCGGCGAGCCGCACGGGCGTCCC CGGGTCAAGTTGGCCAGCCTGGCCGAGCTGTTGCGGATTGGGCTCGGCTGA PF00202 Aminotran_3 function catalytic activity function vitamin binding function pyridoxal phosphate binding function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function binding "
drug:(2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL	" experimental This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Alkyl Aryl Ethers Halopyrimidines Aminopyrimidines and Derivatives Aryl Bromides Tertiary Amines Secondary Alcohols Polyamines Secondary Amines Organobromides alkyl aryl ether aminopyrimidine halopyrimidine aryl bromide aryl halide pyrimidine secondary alcohol tertiary amine polyamine secondary amine ether amine organobromide organohalogen alcohol organonitrogen compound logP 3.83 ALOGPS logS -4.1 ALOGPS Water Solubility 3.50e-02 g/l ALOGPS logP 4.2 ChemAxon IUPAC Name 5-bromo-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine ChemAxon Traditional IUPAC Name 5-bromo-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine ChemAxon Molecular Weight 458.352 ChemAxon Monoisotopic Weight 457.111337684 ChemAxon SMILES [H][C@@](O)(COC1=CC=C(NC2=NC(NC3=CC=CC=C3)=C(Br)C=N2)C=C1)CN(C)C ChemAxon Molecular Formula C21H24BrN5O2 ChemAxon InChI InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1 ChemAxon InChIKey InChIKey=MEIJADBULOETOV-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 82.54 ChemAxon Refractivity 118.02 ChemAxon Polarizability 46.3 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.63 ChemAxon pKa (strongest basic) 8.7 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 445958 PubChem Substance 99443972 ChemSpider 393438 PDB BWP BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-7AH-INDOL-3-YL]PROPAN-2-AMINE	" experimental This compound belongs to the indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. Indazoles Organic Compounds Heterocyclic Compounds Benzopyrazoles Indazoles Indoles and Derivatives Alkyl Aryl Ethers Pyridines and Derivatives Benzene and Substituted Derivatives Pyrazoles Polyamines Monoalkylamines alkyl aryl ether benzene pyridine azole pyrazole polyamine ether primary amine primary aliphatic amine amine organonitrogen compound logP 2.56 ALOGPS logS -4.6 ALOGPS Water Solubility 9.76e-03 g/l ALOGPS logP 1.58 ChemAxon IUPAC Name 5-{5-[(2S)-3-[(7aR)-7aH-indol-3-yl]-2-aminopropoxy]pyridin-3-yl}-1H-indazole ChemAxon Traditional IUPAC Name 5-{5-[(2S)-3-[(7aR)-7aH-indol-3-yl]-2-aminopropoxy]pyridin-3-yl}-1H-indazole ChemAxon Molecular Weight 383.4457 ChemAxon Monoisotopic Weight 383.174610319 ChemAxon SMILES [H][C@@](N)(COC1=CC(=CN=C1)C1=CC2=C(NN=C2)C=C1)CC1=C2C=CC=C[C@@]2([H])N=C1 ChemAxon Molecular Formula C23H21N5O ChemAxon InChI InChI=1S/C23H21N5O/c24-19(8-17-11-26-23-4-2-1-3-21(17)23)14-29-20-9-16(10-25-13-20)15-5-6-22-18(7-15)12-27-28-22/h1-7,9-13,19,23H,8,14,24H2,(H,27,28)/t19-,23+/m0/s1 ChemAxon InChIKey InChIKey=CAASENZOSQYNPX-WMZHIEFXSA-N ChemAxon Polar Surface Area (PSA) 89.18 ChemAxon Refractivity 116.37 ChemAxon Polarizability 41.77 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.42 ChemAxon pKa (strongest basic) 9.5 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46937040 PubChem Substance 99443448 PDB 2PY BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:(2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE	" experimental This compound belongs to the amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Amphetamines and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenethylamines Indazoles Alkyl Aryl Ethers Pyridines and Derivatives Pyrazoles Polyamines Monoalkylamines alkyl aryl ether pyridine azole pyrazole ether polyamine amine primary aliphatic amine primary amine organonitrogen compound logP 3.39 ALOGPS logS -5.4 ALOGPS Water Solubility 1.35e-03 g/l ALOGPS logP 2.98 ChemAxon IUPAC Name 5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole ChemAxon Traditional IUPAC Name 5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole ChemAxon Molecular Weight 358.4363 ChemAxon Monoisotopic Weight 358.179361346 ChemAxon SMILES [H][C@@](N)(COC1=CC(=CN=C1)C1=CC=C2NN=C(C)C2=C1)CC1=CC=CC=C1 ChemAxon Molecular Formula C22H22N4O ChemAxon InChI InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1 ChemAxon InChIKey InChIKey=BPNUQXPIQBZCMR-IBGZPJMESA-N ChemAxon Polar Surface Area (PSA) 76.82 ChemAxon Refractivity 107.09 ChemAxon Polarizability 40.41 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.17 ChemAxon pKa (strongest basic) 9.29 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 11314340 PubChem Substance 99445039 ChemSpider 9489307 PDB SS3 BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003762 cAMP-dependent protein kinase inhibitor alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase inhibitor alpha Involved in cAMP-dependent protein kinase inhibitor act Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains PKIA 8q21.12 None 4.18 7988.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9017 GeneCards PKIA GenBank Gene Database S76965 GenBank Protein Database 243494 UniProtKB P61925 UniProt Accession IPKA_HUMAN cAMP-dependent protein kinase inhibitor, muscle/brain isoform PKI-alpha >cAMP-dependent protein kinase inhibitor alpha MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKTEGEEDAQRSS TEQSGEAQGEAAKSES >231 bp ATGACTGATGTGGAAACTACATATGCAGATTTTATTGCTTCAGGAAGAACAGGTAGAAGA AATGCAATACATGATATCCTGGTTTCCTCTGCAAGTGGCAACAGCAATGAATTAGCCTTG AAATTAGCAGGTCTTGATATCAACAAGACAGAAGGTGAAGAAGATGCACAACGAAGTTCT ACAGAACAAAGTGGGGAAGCCCAGGGAGAAGCAGCAAAATCTGAAAGCTAA PF02827 PKI function enzyme regulator activity function enzyme inhibitor activity function kinase inhibitor activity function protein kinase inhibitor activity function cAMP-dependent protein kinase inhibitor activity process regulation of kinase activity process regulation of protein kinase activity process negative regulation of protein kinase activity process regulation of biological process process regulation of enzyme activity process regulation of transferase activity "
drug:(2S)-2-(1H-indol-3-yl)hexanoic acid	" experimental This compound belongs to the indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Indole-3-acetic Acid Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indolyl Carboxylic Acids and Derivatives Indoles Amino Fatty Acids Heterocyclic Fatty Acids Substituted Pyrroles Benzene and Substituted Derivatives Carboxylic Acids Enolates Polyamines indole substituted pyrrole benzene pyrrole carboxylic acid derivative polyamine enolate carboxylic acid organonitrogen compound logP 3.42 ALOGPS logS -3.3 ALOGPS Water Solubility 1.06e-01 g/l ALOGPS logP 3.59 ChemAxon IUPAC Name (2S)-2-(1H-indol-3-yl)hexanoic acid ChemAxon Traditional IUPAC Name (2S)-2-(1H-indol-3-yl)hexanoic acid ChemAxon Molecular Weight 231.2903 ChemAxon Monoisotopic Weight 231.125928793 ChemAxon SMILES [H][C@@](CCCC)(C(O)=O)C1=CNC2=C1C=CC=C2 ChemAxon Molecular Formula C14H17NO2 ChemAxon InChI InChI=1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1 ChemAxon InChIKey InChIKey=RCBHCHBXRBYJGU-NSHDSACASA-N ChemAxon Polar Surface Area (PSA) 53.09 ChemAxon Refractivity 66.83 ChemAxon Polarizability 25.68 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.82 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24768549 PubChem Substance 99443451 PDB 2S2 BE0003767 S-phase kinase-associated protein 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown S-phase kinase-associated protein 1 Involved in protein binding Essential component of the SCF (SKP1-CUL1-F-box protein) ubiquitin ligase complex, which mediates the ubiquitination of proteins involved in cell cycle progression, signal transduction and transcription. In the SCF complex, serves as an adapter that links the F-box protein to CUL1 SKP1 5q31 None 4.15 18657.9 Human HUGO Gene Nomenclature Committee (HGNC) GNC:10899 GeneCards SKP1 GenBank Gene Database U33760 GenBank Protein Database 995824 UniProtKB P63208 UniProt Accession SKP1_HUMAN Cyclin A/CDK2-associated protein p19 OCP-2 OCP-II Organ of Corti protein 2 p19A p19skp1 RNA polymerase II elongation factor-like protein SIII Transcription elongation factor B >S-phase kinase-associated protein 1 MPSIKLQSSDGEIFEVDVEIAKQSVTIKTMLEDLGMDDEGDDDPVPLPNVNAAILKKVIQ WCTHHKDDPPPPEDDENKEKRTDDIPVWDQEFLKVDQGTLFELILAANYLDIKGLLDVTC KTVANMIKGKTPEEIRKTFNIKNDFTEEEEAQVRKENQWCEEK >492 bp ATGCCTTCAATTAAGTTGCAGAGTTCTGATGGAGAGATATTTGAAGTTGATGTGGAAATT GCCAAACAATCTGTAACTATTAAGACCATGTTGGAAGATTTGGGAATGGATGATGAAGGA GATGATGACCCAGTTCCTCTACCAAATGTGAATGCAGCAATATTAAAAAAGGTCATTCAG TGGTGCACCCACCACAAGGATGACCCTCCTCCTCCTGAAGATGATGAGAACAAAGAAAAG CGGACAGATGATATCCCTGTTTGGGACCAAGAATTCCTGAAAGTTGACCAAGGAACACTT TTTGAACTCATTCTGGCTGCAAACTACTTAGACATCAAAGGTTTGCTTGATGTTACATGC AAGACTGTTGCCAATATGATCAAGGGGAAAACTCCTGAGGAGATTCGCAAGACCTTCAAT ATCAAAAATGACTTTACTGAAGAGGAGGAAGCCCAGGTACGCAAAGAGAACCAGTGGTGT GAAGAGAAGTGA PF01466 Skp1 PF03931 Skp1_POZ "
drug:(2S)-2-(1H-indol-3-yl)pentanoic acid	" experimental This compound belongs to the indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Indole-3-acetic Acid Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indolyl Carboxylic Acids and Derivatives Indoles Substituted Pyrroles Benzene and Substituted Derivatives Enolates Carboxylic Acids Polyamines indole substituted pyrrole benzene pyrrole carboxylic acid derivative polyamine enolate carboxylic acid organonitrogen compound logP 2.99 ALOGPS logS -2.8 ALOGPS Water Solubility 3.81e-01 g/l ALOGPS logP 3.14 ChemAxon IUPAC Name (2S)-2-(1H-indol-3-yl)pentanoic acid ChemAxon Traditional IUPAC Name (2S)-2-(1H-indol-3-yl)pentanoic acid ChemAxon Molecular Weight 217.2637 ChemAxon Monoisotopic Weight 217.110278729 ChemAxon SMILES [H][C@@](CCC)(C(O)=O)C1=CNC2=CC=CC=C12 ChemAxon Molecular Formula C13H15NO2 ChemAxon InChI InChI=1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1 ChemAxon InChIKey InChIKey=QRCBLBWFQJDFJQ-JTQLQIEISA-N ChemAxon Polar Surface Area (PSA) 53.09 ChemAxon Refractivity 62.23 ChemAxon Polarizability 23.51 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.77 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24768551 PubChem Substance 99443452 PDB 2S3 BE0003767 S-phase kinase-associated protein 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown S-phase kinase-associated protein 1 Involved in protein binding Essential component of the SCF (SKP1-CUL1-F-box protein) ubiquitin ligase complex, which mediates the ubiquitination of proteins involved in cell cycle progression, signal transduction and transcription. In the SCF complex, serves as an adapter that links the F-box protein to CUL1 SKP1 5q31 None 4.15 18657.9 Human HUGO Gene Nomenclature Committee (HGNC) GNC:10899 GeneCards SKP1 GenBank Gene Database U33760 GenBank Protein Database 995824 UniProtKB P63208 UniProt Accession SKP1_HUMAN Cyclin A/CDK2-associated protein p19 OCP-2 OCP-II Organ of Corti protein 2 p19A p19skp1 RNA polymerase II elongation factor-like protein SIII Transcription elongation factor B >S-phase kinase-associated protein 1 MPSIKLQSSDGEIFEVDVEIAKQSVTIKTMLEDLGMDDEGDDDPVPLPNVNAAILKKVIQ WCTHHKDDPPPPEDDENKEKRTDDIPVWDQEFLKVDQGTLFELILAANYLDIKGLLDVTC KTVANMIKGKTPEEIRKTFNIKNDFTEEEEAQVRKENQWCEEK >492 bp ATGCCTTCAATTAAGTTGCAGAGTTCTGATGGAGAGATATTTGAAGTTGATGTGGAAATT GCCAAACAATCTGTAACTATTAAGACCATGTTGGAAGATTTGGGAATGGATGATGAAGGA GATGATGACCCAGTTCCTCTACCAAATGTGAATGCAGCAATATTAAAAAAGGTCATTCAG TGGTGCACCCACCACAAGGATGACCCTCCTCCTCCTGAAGATGATGAGAACAAAGAAAAG CGGACAGATGATATCCCTGTTTGGGACCAAGAATTCCTGAAAGTTGACCAAGGAACACTT TTTGAACTCATTCTGGCTGCAAACTACTTAGACATCAAAGGTTTGCTTGATGTTACATGC AAGACTGTTGCCAATATGATCAAGGGGAAAACTCCTGAGGAGATTCGCAAGACCTTCAAT ATCAAAAATGACTTTACTGAAGAGGAGGAAGCCCAGGTACGCAAAGAGAACCAGTGGTGT GAAGAGAAGTGA PF01466 Skp1 PF03931 Skp1_POZ "
drug:(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one	" experimental This compound belongs to the p-chlorophenols. p-Chlorophenols Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenols and Derivatives Aminophenols Bromobenzenes Chlorobenzenes Aryl Bromides Thiazolidinones Aryl Chlorides Tertiary Carboxylic Acid Amides Hemiaminals Tertiary Amines Enols Carboxylic Acids Polyamines Thioethers Organobromides Organochlorides bromobenzene chlorobenzene aryl chloride aryl bromide aryl halide thiazolidinone tertiary carboxylic acid amide thiazolidine tertiary amine hemiaminal carboxamide group carboxylic acid derivative thioether enol polyamine carboxylic acid organobromide organohalogen organochloride amine organonitrogen compound logP 4.19 ALOGPS logS -4.8 ALOGPS Water Solubility 5.61e-03 g/l ALOGPS logP 4.25 ChemAxon IUPAC Name (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one ChemAxon Traditional IUPAC Name (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one ChemAxon Molecular Weight 384.675 ChemAxon Monoisotopic Weight 382.938239645 ChemAxon SMILES [H][C@]1(SCC(=O)N1C1=CC(Cl)=CC=C1O)C1=CC=CC(Br)=C1 ChemAxon Molecular Formula C15H11BrClNO2S ChemAxon InChI InChI=1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2/t15-/m0/s1 ChemAxon InChIKey InChIKey=KEGQNJITMFBVAC-HNNXBMFYSA-N ChemAxon Polar Surface Area (PSA) 40.54 ChemAxon Refractivity 88.55 ChemAxon Polarizability 32.96 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 8.11 ChemAxon pKa (strongest basic) -6.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 44129612 PubChem Substance 99444707 PDB N24 BE0004249 Actin-related protein 2/3 complex subunit 1B Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Actin-related protein 2/3 complex subunit 1B Involved in actin binding Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks ARPC1B 7q22.1 Cytoplasm, cytoskeleton None 8.44 40949.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:704 GeneCards ARPC1B GenBank Gene Database AF006084 GenBank Protein Database 2282034 UniProtKB O15143 UniProt Accession ARC1B_HUMAN Arp2/3 complex 41 kDa subunit p41-ARC >Actin-related protein 2/3 complex subunit 1B MAYHSFLVEPISCHAWNKDRTQIAICPNNHEVHIYEKSGAKWTKVHELKEHNGQVTGIDW APESNRIVTCGTDRNAYVWTLKGRTWKPTLVILRINRAARCVRWAPNENKFAVGSGSRVI SICYFEQENDWWVCKHIKKPIRSTVLSLDWHPNNVLLAAGSCDFKCRIFSAYIKEVEERP APTPWGSKMPFGELMFESSSSCGWVHGVCFSASGSRVAWVSHDSTVCLADADKKMAVATL ASETLPLLALTFITDNSLVAAGHDCFPVLFTYDAAAGMLSFGGRLDVPKQSSQRGLTARE RFQNLDKKASSEGGTAAGAGLDSLHKNSVSQISVLSGGKAKCSQFCTTGMDGGMSIWDVK SLESALKDLKIK >1119 bp ATGGCCTACCACAGCTTCCTGGTGGAGCCCATCAGCTGCCACGCCTGGAACAAGGACCGC ACCCAGATTGCCATCTGCCCCAACAACCATGAGGTGCATATCTATGAAAAGAGCGGTGCC AAATGGACCAAGGTGCACGAGCTCAAGGAGCACAACGGGCAGGTGACAGGCATCGACTGG GCCCCCGAGAGTAACCGTATTGTGACCTGCGGCACAGACCGCAACGCCTACGTGTGGACG CTGAAGGGCCGCACATGGAAGCCCACGCTGGTCATCCTGCGGATCAACCGGGCTGCCCGC TGCGTGCGCTGGGCCCCCAACGAGAACAAGTTTGCTGTGGGCAGCGGCTCTCGTGTGATC TCCATCTGTTATTTCGAGCAGGAGAATGACTGGTGGGTTTGCAAGCACATCAAGAAGCCC ATCCGCTCCACCGTCCTCAGCCTGGACTGGCACCCCAACAATGTGCTGCTGGCTGCCGGC TCCTGTGACTTCAAGTGTCGGATCTTTTCAGCCTACATCAAGGAGGTGGAGGAACGGCCG GCACCCACCCCGTGGGGCTCCAAGATGCCCTTTGGGGAACTGATGTTCGAATCCAGCAGT AGCTGCGGCTGGGTACATGGCGTCTGTTTCTCAGCCAGCGGGAGCCGCGTGGCCTGGGTA AGCCACGACAGCACCGTCTGCCTGGCTGATGCCGACAAGAAGATGGCCGTCGCGACTCTG GCCTCTGAAACACTACCACTGCTGGCGCTGACCTTCATCACAGACAACAGCCTGGTGGCA GCGGGCCACGACTGCTTCCCGGTGCTGTTCACCTATGACGCCGCCGCGGGGATGCTGAGC TTCGGCGGGCGGCTGGACGTTCCTAAGCAGAGCTCGCAGCGTGGCTTGACGGCCCGCGAG CGCTTCCAGAACCTGGACAAGAAGGCGAGCTCCGAGGGTGGCACGGCTGCGGGCGCGGGC CTAGACTCGCTGCACAAGAACAGCGTCAGCCAGATCTCGGTGCTCAGCGGCGGCAAGGCC AAGTGCTCGCAGTTCTGCACCACTGGCATGGATGGCGGCATGAGTATCTGGGATGTGAAG AGCTTGGAGTCAGCCTTGAAGGACCTCAAGATCAAATGA PF00400 WD40 BE0004250 Actin-related protein 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Actin-related protein 2 Cytoskeleton Functions as ATP-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks. Seems to contact the pointed end of the daughter actin filament ACTR2 2p14 Cytoplasm, cytoskeleton. Cell projection None 6.72 44760.5 Human HUGO Gene Nomenclature Committee (HGNC) GNC:169 GeneCards ACTR2 GenBank Gene Database AF006082 GenBank Protein Database 2282030 UniProtKB P61160 UniProt Accession ARP2_HUMAN Actin-like protein 2 >Actin-related protein 2 MDSQGRKVVVCDNGTGFVKCGYAGSNFPEHIFPALVGRPIIRSTTKVGNIEIKDLMVGDE ASELRSMLEVNYPMENGIVRNWDDMKHLWDYTFGPEKLNIDTRNCKILLTEPPMNPTKNR EKIVEVMFETYQFSGVYVAIQAVLTLYAQGLLTGVVVDSGDGVTHICPVYEGFSLPHLTR RLDIAGRDITRYLIKLLLLRGYAFNHSADFETVRMIKEKLCYVGYNIEQEQKLALETTVL VESYTLPDGRIIKVGGERFEAPEALFQPHLINVEGVGVAELLFNTIQAADIDTRSEFYKH IVLSGGSTMYPGLPSRLERELKQLYLERVLKGDVEKLSKFKIRIEDPPRRKHMVFLGGAV LADIMKDKDNFWMTRQEYQEKGVRVLEKLGVTVR >1185 bp ATGGACAGCCAGGGCAGGAAGGTGGTGGTGTGCGACAACGGCACCGGGTTTGTGAAGTGT GGATATGCAGGCTCTAACTTTCCAGAACACATCTTCCCAGCTTTGGTTGGAAGACCTATT ATCAGATCAACCACCAAAGTGGGAAACATTGAAATCAAGGATCTTATGGTTGGTGATGAG GCAAGTGAATTACGATCAATGTTAGAAGTTAACTACCCTATGGAAAATGGCATAGTACGA AATTGGGATGACATGAAACACCTGTGGGACTACACATTTGGACCAGAGAAACTTAATATA GATACCAGAAATTGTAAAATCTTACTCACAGAACCTCCTATGAACCCAACCAAAAACAGA GAGAAGATTGTAGAGGTAATGTTTGAAACTTACCAGTTTTCCGGTGTATATGTAGCCATC CAGGCAGTTCTGACTTTGTACGCTCAAGGTTTATTGACTGGTGTAGTGGTAGACTCTGGA GATGGTGTGACTCACATTTGCCCAGTATATGAAGGCTTTTCTCTCCCTCATCTTACCAGG AGACTGGATATTGCTGGGAGGGATATAACTAGATATCTTATCAAGCTACTTCTGTTGCGA GGATACGCCTTCAACCACTCTGCTGATTTTGAAACGGTTCGCATGATTAAAGAAAAACTG TGTTACGTGGGATATAATATTGAGCAAGAGCAGAAACTGGCCTTAGAAACCACAGTATTA GTTGAATCTTATACACTCCCAGATGGACGTATCATCAAAGTTGGGGGAGAGAGATTTGAA GCACCAGAAGCTTTATTTCAGCCTCACTTGATCAATGTTGAAGGAGTTGGTGTTGCTGAA TTGCTTTTTAACACAATTCAGGCAGCTGACATTGATACCAGATCTGAATTCTACAAACAC ATTGTGCTTTCTGGAGGGTCTACTATGTATCCTGGCCTGCCATCACGGTTGGAACGAGAA CTTAAACAGCTTTACTTAGAACGAGTTTTGAAGGGTGATGTGGAAAAACTTTCTAAATTT AAGATCCGCATTGAAGACCCACCCCGCAGAAAGCACATGGTATTCCTGGGTGGTGCAGTT CTAGCGGATATCATGAAAGACAAAGACAACTTTTGGATGACCCGACAAGAGTACCAAGAA AAGGGTGTCCGTGTGCTAGAGAAACTTGGTGTGACTGTTCGATAA PF00022 Actin function binding function protein binding BE0004251 Actin-related protein 3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Actin-related protein 3 Cytoskeleton Functions as ATP-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks. Seems to contact the pointed end of the daughter actin filament ACTR3 2q14.1 Cytoplasm, cytoskeleton. Cell projection None 5.69 47370.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:170 GeneCards ACTR3 GenBank Gene Database AF006083 GenBank Protein Database 2282032 UniProtKB P61158 UniProt Accession ARP3_HUMAN Actin-like protein 3 >Actin-related protein 3 MAGRLPACVVDCGTGYTKLGYAGNTEPQFIIPSCIAIKESAKVGDQAQRRVMKGVDDLDF FIGDEAIEKPTYATKWPIRHGIVEDWDLMERFMEQVIFKYLRAEPEDHYFLLTEPPLNTP ENREYTAEIMFESFNVPGLYIAVQAVLALAASWTSRQVGERTLTGTVIDSGDGVTHVIPV AEGYVIGSCIKHIPIAGRDITYFIQQLLRDREVGIPPEQSLETAKAVKERYSYVCPDLVK EFNKYDTDGSKWIKQYTGINAISKKEFSIDVGYERFLGPEIFFHPEFANPDFTQPISEVV DEVIQNCPIDVRRPLYKNIVLSGGSTMFRDFGRRLQRDLKRTVDARLKLSEELSGGRLKP KPIDVQVITHHMQRYAVWFGGSMLASTPEFYQVCHTKKDYEEIGPSICRHNPVFGVMS >1257 bp ATGGCGGGACGGCTGCCGGCCTGTGTGGTGGACTGTGGCACGGGGTATACAAAACTAGGA TATGCTGGAAATACAGAACCACAGTTTATCATCCCTTCCTGTATTGCTATTAAGGAGTCA GCAAAAGTGGGTGATCAAGCTCAAAGGAGGGTGATGAAAGGTGTTGATGACCTAGACTTC TTCATTGGTGATGAAGCAATAGAAAAACCTACATATGCAACAAAGTGGCCAATCCGCCAT GGTATAGTTGAAGATTGGGACTTAATGGAAAGGTTTATGGAGCAAGTGATCTTTAAATAT TTAAGGGCAGAACCTGAAGACCATTATTTTCTTTTGACTGAACCTCCATTGAATACTCCA GAAAACAGGGAATATACTGCTGAAATAATGTTTGAGTCCTTCAATGTTCCAGGCTTGTAC ATTGCTGTGCAGGCTGTTCTTGCCTTAGCTGCATCTTGGACCTCAAGACAAGTAGGAGAA CGGACGTTGACCGGTACGGTAATAGACAGTGGAGATGGTGTCACTCATGTCATTCCTGTG GCTGAAGGGTATGTGATTGGCAGCTGTATTAAACACATTCCAATCGCAGGACGAGATATA ACATATTTTATTCAGCAACTGCTGAGAGACCGAGAAGTAGGAATCCCTCCAGAACAATCC TTGGAAACTGCTAAGGCAGTAAAGGAGCGCTATAGTTATGTCTGCCCAGATTTAGTAAAA GAATTTAACAAGTATGATACAGATGGGTCAAAATGGATTAAACAGTATACTGGAATCAAT GCTATCTCAAAGAAAGAGTTTTCTATCGATGTTGGTTATGAGAGATTTTTGGGACCTGAA ATCTTTTTTCATCCAGAGTTTGCTAATCCAGACTTTACACAACCTATCTCAGAAGTTGTA GATGAAGTAATTCAGAATTGTCCTATTGATGTCAGACGTCCTCTCTACAAGAATATTGTC CTCTCTGGAGGTTCAACCATGTTCAGGGACTTTGGACGTCGCTTGCAAAGAGATTTGAAA AGAACTGTAGATGCCCGGCTGAAATTAAGTGAGGAATTGAGTGGTGGTAGATTGAAGCCA AAACCTATTGATGTACAAGTCATTACACACCACATGCAGCGATATGCAGTTTGGTTTGGA GGATCAATGCTGGCTTCCACGCCTGAGTTCTACCAAGTATGCCACACCAAAAAGGATTAT GAAGAAATTGGACCTAGCATTTGTCGTCACAATCCAGTGTTTGGAGTCATGTCGTAA PF00022 Actin function binding function protein binding BE0004252 Actin-related protein 2/3 complex subunit 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Actin-related protein 2/3 complex subunit 2 Involved in actin binding Functions as actin-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks. Seems to contact the mother actin filament ARPC2 2q36.1 Cytoplasm, cytoskeleton. Cell projection None 7.4 34332.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:705 GeneCards ARPC2 GenBank Gene Database AF006085 GenBank Protein Database 2282036 UniProtKB O15144 UniProt Accession ARPC2_HUMAN Arp2/3 complex 34 kDa subunit p34-ARC >Actin-related protein 2/3 complex subunit 2 MILLEVNNRIIEETLALKFENAAAGNKPEAVEVTFADFDGVLYHISNPNGDKTKVMVSIS LKFYKELQAHGADELLKRVYGSFLVNPESGYNVSLLYDLENLPASKDSIVHQAGMLKRNC FASVFEKYFQFQEEGKEGENRAVIHYRDDETMYVESKKDRVTVVFSTVFKDDDDVVIGKV FMQEFKEGRRASHTAPQVLFSHREPPLELKDTDAAVGDNIGYITFVLFPRHTNASARDNT INLIHTFRDYLHYHIKCSKAYIHTRMRAKTSDFLKVLNRARPDAEKKEMKTITGKTFSSR >903 bp ATGATCCTGCTGGAGGTGAACAACCGCATCATCGAGGAGACGCTCGCGCTCAAGTTCGAG AACGCGGCCGCCGGAAACAAACCGGAAGCAGTAGAAGTAACATTTGCAGATTTCGATGGG GTCCTCTATCATATTTCAAATCCTAATGGAGACAAAACAAAAGTGATGGTCAGTATTTCT TTGAAATTCTACAAGGAACTTCAGGCACATGGTGCTGATGAGTTATTAAAGAGGGTGTAC GGGAGTTTCTTGGTAAATCCAGAATCAGGATACAATGTCTCTTTGCTATATGACCTTGAA AATCTTCCGGCATCCAAGGATTCCATTGTGCATCAAGCTGGCATGTTGAAGCGAAATTGT TTTGCCTCTGTCTTTGAAAAATACTTCCAATTCCAAGAAGAGGGCAAGGAAGGAGAGAAC AGGGCAGTTATCCATTATAGGGATGATGAGACCATGTATGTTGAGTCTAAAAAGGACAGA GTCACAGTAGTCTTCAGCACAGTGTTTAAGGATGACGACGATGTGGTCATTGGAAAGGTG TTCATGCAGGAGTTCAAAGAAGGACGCAGAGCCAGCCACACAGCCCCACAGGTCCTCTTT AGCCACAGGGAACCTCCTCTGGAGCTGAAAGACACAGACGCCGCTGTGGGTGACAACATT GGCTACATTACCTTTGTGCTGTTCCCTCGTCACACCAATGCCAGTGCTCGAGACAACACC ATCAACCTGATCCACACGTTCCGGGACTACCTGCACTACCACATCAAGTGCTCTAAGGCC TATATTCACACACGTATGCGGGCGAAAACGTCTGACTTCCTCAAGGTGCTGAACCGCGCA CGCCCAGATGCCGAGAAAAAAGAAATGAAAACAATCACGGGGAAGACGTTTTCATCCCGC TAA PF04045 P34-Arc component cytoskeleton component organelle component non-membrane-bound organelle component intracellular non-membrane-bound organelle process actin filament-based process process actin cytoskeleton organization and biogenesis process physiological process process regulation of actin filament length process cellular physiological process process regulation of actin polymerization and/or depolymerization process cell organization and biogenesis process regulation of actin filament polymerization process organelle organization and biogenesis process cytoskeleton organization and biogenesis BE0004253 Actin-related protein 2/3 complex subunit 3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Actin-related protein 2/3 complex subunit 3 Involved in actin binding Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks ARPC3 12q24.11 Cytoplasm, cytoskeleton. Cell projection None 8.83 20546.5 Human HUGO Gene Nomenclature Committee (HGNC) GNC:706 GeneCards ARPC3 GenBank Gene Database AF004561 GenBank Protein Database 2209347 UniProtKB O15145 UniProt Accession ARPC3_HUMAN Arp2/3 complex 21 kDa subunit p21-ARC >Actin-related protein 2/3 complex subunit 3 MPAYHSSLMDPDTKLIGNMALLPIRSQFKGPAPRETKDTDIVDEAIYYFKANVFFKNYEI KNEADRTLIYITLYISECLKKLQKCNSKSQGEKEMYTLGITNFPIPGEPGFPLNAIYAKP ANKQEDEVMRAYLQQLRQETGLRLCEKVFDPQNDKPSKWWTCFVKRQFMNKSLSGPGQ >537 bp ATGCCGGCTTACCACTCTTCTCTCATGGATCCTGATACCAAACTCATCGGAAACATGGCA CTGTTGCCTATCAGAAGTCAATTCAAAGGACCTGCCCCCAGAGAGACAAAAGATACAGAT ATTGTGGATGAAGCCATCTATTACTTCAAGGCCAATGTCTTCTTCAAAAACTATGAAATT AAGAATGAAGCTGATAGGACCTTGATATATATAACTCTCTACATTTCTGAATGTCTGAAG AAACTGCAAAAGTGCAATTCCAAAAGCCAAGGTGAGAAAGAAATGTATACGCTGGGAATC ACTAATTTTCCCATTCCTGGAGAGCCTGGTTTTCCACTTAACGCAATTTATGCCAAACCT GCAAACAAACAGGAAGATGAAGTGATGAGAGCCTATTTACCACAGCTAAGGCAAGAGACT GGACTGAGACTTTGTGAGAAAGTTTTCGACCCTCAGAATGATAAACCCAGCAAGTGGTGG ACTTGCTTTGTGAAGAGACAGTTCATGAACAAGAGTCTTTCAGGACCTGGACAGTGA PF04062 P21-Arc component non-membrane-bound organelle component intracellular non-membrane-bound organelle component cytoskeleton component organelle process cytoskeleton organization and biogenesis process actin filament-based process process actin cytoskeleton organization and biogenesis process physiological process process regulation of actin filament length process cellular physiological process process regulation of actin polymerization and/or depolymerization process cell organization and biogenesis process regulation of actin filament polymerization process organelle organization and biogenesis BE0004254 Actin-related protein 2/3 complex subunit 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Actin-related protein 2/3 complex subunit 4 Involved in actin binding Functions as actin-binding component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks. Seems to contact the mother actin filament ARPC4 3p25.3 Cytoplasm, cytoskeleton. Cell projection None 8.71 19666.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:707 GeneCards ARPC4 GenBank Gene Database AF019888 GenBank Protein Database 2444287 UniProtKB P59998 UniProt Accession ARPC4_HUMAN Arp2/3 complex 20 kDa subunit p20-ARC >Actin-related protein 2/3 complex subunit 4 MTATLRPYLSAVRATLQAALCLENFSSQVVERHNKPEVEVRSSKELLLQPVTISRNEKEK VLIEGSINSVRVSIAVKQADEIEKILCHKFMRFMMMRAENFFILRRKPVEGYDISFLITN FHTEQMYKHKLVDFVIHFMEEIDKEISEMKLSVNARARIVAEEFLKNF PF05856 ARPC4 component organelle component non-membrane-bound organelle component intracellular non-membrane-bound organelle component cytoskeleton process cell organization and biogenesis process organelle organization and biogenesis process cytoskeleton organization and biogenesis process actin filament-based process process actin cytoskeleton organization and biogenesis process physiological process process actin polymerization and/or depolymerization process cellular physiological process process actin filament polymerization BE0004255 Actin-related protein 2/3 complex subunit 5 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Actin-related protein 2/3 complex subunit 5 Involved in actin binding Functions as component of the Arp2/3 complex which is involved in regulation of actin polymerization and together with an activating nucleation-promoting factor (NPF) mediates the formation of branched actin networks ARPC5 1q25.3 Cytoplasm, cytoskeleton. Cell projection None 5.29 16320.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:708 GeneCards ARPC5 GenBank Gene Database AF006088 GenBank Protein Database 2282042 UniProtKB O15511 UniProt Accession ARPC5_HUMAN Arp2/3 complex 16 kDa subunit p16-ARC >Actin-related protein 2/3 complex subunit 5 MSKNTVSSARFRKVDVDEYDENKFVDEEDGGDGQAGPDEGEVDSCLRQGNMTAALQAALK NPPINTKSQAVKDRAGSIVLKVLISFKANDIEKAVQSLDKNGVDLLMKYIYKGFESPSDN SSAMLLQWHEKALAAGGVGSIVRVLTARKTV >456 bp ATGTCGAAGAACACAGTGTCGTCGGCCCGCTTCCGGAAGGTGGACGTGGATGAATATGAC GAGAACAAGTTCGTGGACGAAGAAGATGGGGGCGACGGCCAGGCCGGGCCCGACGAGGGC GAGGTGGACTCCTGCCTGCGGCAAGGAAACATGACAGCTGCCCTACAGGCAGCTCTGAAG AACCCCCCTATCAACACCAAGAGTCAGGCAGTGAAGGACCGGGCAGGCAGCATTGTCTTG AAGGTGCTCATCTCTTTTAAAGCTAATGATATAGAAAAGGCAGTTCAATCTCTGGACAAG AATGGTGTGGATCTCCTAATGAAGTATATTTATAAAGGATTTGAGAGCCCGTCTGACAAT AGCAGTGCTATGTTACTGCAATGGCATGAAAAGGCACTTGCTGCTGGAGGAGTAGGGTCC ATTGTTCGTGTCTTGACTGCAAGAAAAACTGTGTAG PF04699 P16-Arc component non-membrane-bound organelle component intracellular non-membrane-bound organelle component cytoskeleton component organelle process actin filament-based process process actin cytoskeleton organization and biogenesis process physiological process process regulation of actin filament length process cellular physiological process process regulation of actin polymerization and/or depolymerization process cell organization and biogenesis process regulation of actin filament polymerization process organelle organization and biogenesis process cytoskeleton organization and biogenesis "
drug:(2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYDROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Guanidines Enolates Polyamines Carboxylic Acids Amidines guanidine carboxylic acid derivative enolate carboxylic acid amidine polyamine amine organonitrogen compound logP 1.25 ALOGPS logS -4.4 ALOGPS Water Solubility 1.66e-02 g/l ALOGPS logP 1.83 ChemAxon IUPAC Name (2S)-2-(3-carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-(3-carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid ChemAxon Molecular Weight 389.3853 ChemAxon Monoisotopic Weight 389.150442783 ChemAxon SMILES [H][C@@](C[P@](O)(=O)CCCC1=CC=CC=C1)(C(O)=O)C1=CC(NC(N)=N)=CC=C1 ChemAxon Molecular Formula C19H24N3O4P ChemAxon InChI InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/t17-/m0/s1 ChemAxon InChIKey InChIKey=HFRHWTYCVGKGIE-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 136.5 ChemAxon Refractivity 116.49 ChemAxon Polarizability 38.83 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.9 ChemAxon pKa (strongest basic) 10.28 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23653500 PubChem Substance 99443653 PDB 606 BE0003257 Carboxypeptidase B Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carboxypeptidase B Involved in carboxypeptidase A activity Preferential release of a C-terminal lysine or arginine amino acid CPB1 3q24 Secreted protein None 6.59 47368.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2299 GenAtlas CPB1 GenBank Gene Database M81057 UniProtKB P15086 UniProt Accession CBPB1_HUMAN Carboxypeptidase B precursor EC 3.4.17.2 Pancreas-specific protein PASP >Carboxypeptidase B MLALLVLVTVALASAHHGGEHFEGEKVFRVNVEDENHINIIRELASTTQIDFWKPDSVTQ IKPHSTVDFRVKAEDTVTVENVLKQNELQYKVLISNLRNVVEAQFDSRVRATGHSYEKYN KWETIEAWTQQVATENPALISRSVIGTTFEGRAIYLLKVGKAGQNKPAIFMDCGFHAREW ISPAFCQWFVREAVRTYGREIQVTELLDKLDFYVLPVLNIDGYIYTWTKSRFWRKTRSTH TGSSCIGTDPNRNFDAGWCEIGASRNPCDETYCGPAAESEKETKALADFIRNKLSSIKAY LTIHSYSQMMIYPYSYAYKLGENNAELNALAKATVKELASLHGTKYTYGPGATTIYPAAG GSDDWAYDQGIRYSFTFELRDTGRYGFLLPESQIRATCEETFLAIKYVASYVLEHLY >1251 bp ATGTTGGCACTCTTGGTTCTGGTGACTGTGGCCCTGGCATCTGCTCATCATGGTGGTGAG CACTTTGAAGGCGAGAAGGTGTTCCGTGTTAACGTTGAAGATGAAAATCACATTAACATA ATCCGCGAGTTGGCCAGCACGACCCAGATTGACTTCTGGAAGCCAGATTCTGTCACACAA ATCAAACCTCACAGTACAGTTGACTTCCGTGTTAAAGCAGAAGATACTGTCACTGTGGAG AATGTTCTAAAGCAGAATGAACTACAATACAAGGTACTGATAAGCAACCTGAGAAATGTG GTGGAGGCTCAGTTTGATAGCCGGGTTCGTGCAACAGGACACAGTTATGAGAAGTACAAC AAGTGGGAAACGATAGAGGCTTGGACTCAACAAGTCGCCACTGAGAATCCAGCCCTCATC TCTCGCAGTGTTATCGGAACCACATTTGAGGGACGCGCTATTTACCTCCTGAAGGTTGGC AAAGCTGGACAAAATAAGCCTGCCATTTTCATGGACTGTGGTTTCCATGCCAGAGAGTGG ATTTCTCCTGCATTCTGCCAGTGGTTTGTAAGAGAGGCTGTTCGTACCTATGGACGTGAG ATCCAAGTGACAGAGCTTCTCGACAAGTTAGACTTTTATGTCCTGCCTGTGCTCAATATT GATGGCTACATCTACACCTGGACCAAGAGCCGATTTTGGAGAAAGACTCGCTCCACCCAT ACTGGATCTAGCATTGGCACAGACCCCAACAGAAATTTTGATGCTGGTTGGTGTGAAATT GGAGCCTCTCGAAACCCCTGTGATGAAACTTACTGTGGACCTGCCGCAGAGTCTGAAAAG GAGACCAAGGCCCTGGCTGATTTCATCCGCAACAAACTCTCTTCCATCAAGGCATATCTG ACAATCCACTCGTACTCCCAAATGATGATCTACCCTTACTCATATGCTTACAAACTCGGT GAGAACAATGCTGAGTTGAATGCCCTGGCTAAAGCTACTGTGAAAGAACTTGCCTCACTG CACGGCACCAAGTACACATATGGCCCGGGAGCTACAACAATCTATCCTGCTGCTGGGGGC TCTGACGACTGGGCTTATGACCAAGGAATCAGATATTCCTTCACCTTTGAACTTCGAGAT ACAGGCAGATATGGCTTTCTCCTTCCAGAATCCCAGATCCGGGCTACCTGCGAGGAGACC TTCCTGGCAATCAAGTATGTTGCCAGCTACGTCCTGGAACACCTGTACTAG PF00246 Peptidase_M14 PF02244 Propep_M14 function peptidase activity function exopeptidase activity function carboxypeptidase activity function metallocarboxypeptidase activity function catalytic activity function carboxypeptidase A activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:(2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE	" experimental This compound belongs to the diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Diphenylmethanes Organic Compounds Benzenoids Benzene and Substituted Derivatives Diphenylmethanes Phenylpyrazoles Aromatic Monoterpenes Phenylpropylamines Chlorobenzenes Aryl Chlorides Polyamines Monoalkylamines Organochlorides phenylpyrazole aromatic monoterpene p-cymene monoterpene phenylpropylamine chlorobenzene aryl halide aryl chloride pyrazole azole polyamine organochloride amine organohalogen primary amine primary aliphatic amine organonitrogen compound logP 3.74 ALOGPS logS -5 ALOGPS Water Solubility 3.14e-03 g/l ALOGPS logP 3.44 ChemAxon IUPAC Name (2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethan-1-amine ChemAxon Traditional IUPAC Name (2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine ChemAxon Molecular Weight 297.782 ChemAxon Monoisotopic Weight 297.103275234 ChemAxon SMILES [H][C@@](CN)(C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C1=CNN=C1 ChemAxon Molecular Formula C17H16ClN3 ChemAxon InChI InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m0/s1 ChemAxon InChIKey InChIKey=HWVGILTYGZFGLR-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 54.7 ChemAxon Refractivity 87.48 ChemAxon Polarizability 32.22 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.63 ChemAxon pKa (strongest basic) 9.68 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 15602982 PubChem Substance 99444329 ChemSpider 13078463 PDB GVO BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003762 cAMP-dependent protein kinase inhibitor alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase inhibitor alpha Involved in cAMP-dependent protein kinase inhibitor act Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains PKIA 8q21.12 None 4.18 7988.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9017 GeneCards PKIA GenBank Gene Database S76965 GenBank Protein Database 243494 UniProtKB P61925 UniProt Accession IPKA_HUMAN cAMP-dependent protein kinase inhibitor, muscle/brain isoform PKI-alpha >cAMP-dependent protein kinase inhibitor alpha MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKTEGEEDAQRSS TEQSGEAQGEAAKSES >231 bp ATGACTGATGTGGAAACTACATATGCAGATTTTATTGCTTCAGGAAGAACAGGTAGAAGA AATGCAATACATGATATCCTGGTTTCCTCTGCAAGTGGCAACAGCAATGAATTAGCCTTG AAATTAGCAGGTCTTGATATCAACAAGACAGAAGGTGAAGAAGATGCACAACGAAGTTCT ACAGAACAAAGTGGGGAAGCCCAGGGAGAAGCAGCAAAATCTGAAAGCTAA PF02827 PKI function enzyme regulator activity function enzyme inhibitor activity function kinase inhibitor activity function protein kinase inhibitor activity function cAMP-dependent protein kinase inhibitor activity process regulation of kinase activity process regulation of protein kinase activity process negative regulation of protein kinase activity process regulation of biological process process regulation of enzyme activity process regulation of transferase activity "
drug:(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid	" experimental This compound belongs to the phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. Phenylpyruvic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylpyruvic Acid Derivatives Phenoxyacetic Acid Derivatives Phenylpropanoic Acids Phenol Ethers Alkyl Aryl Ethers Chlorobenzenes Aryl Chlorides Polyamines Carboxylic Acids Enolates Organochlorides phenol ether alkyl aryl ether chlorobenzene aryl halide aryl chloride ether enolate carboxylic acid polyamine carboxylic acid derivative organochloride organohalogen logP 3.75 ALOGPS logS -4 ALOGPS Water Solubility 2.99e-02 g/l ALOGPS logP 4.12 ChemAxon IUPAC Name (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid ChemAxon Traditional IUPAC Name (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid ChemAxon Molecular Weight 276.715 ChemAxon Monoisotopic Weight 276.055321989 ChemAxon SMILES [H][C@@](CC1=CC=CC=C1)(OC1=CC=C(Cl)C=C1)C(O)=O ChemAxon Molecular Formula C15H13ClO3 ChemAxon InChI InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1 ChemAxon InChIKey InChIKey=CPBLTMSKPQDJPW-AWEZNQCLSA-N ChemAxon Polar Surface Area (PSA) 46.53 ChemAxon Refractivity 72.52 ChemAxon Polarizability 27.69 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.66 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 9634928 PDB YRG BE0000215 Peroxisome proliferator-activated receptor gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor gamma Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis PPARG 3p25 Nucleus None 5.77 57621.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9236 GenAtlas PPARG GeneCards PPARG GenBank Gene Database U79012 GenBank Protein Database 1711117 IUPHAR 595 Guide to Pharmacology 86 UniProtKB P37231 UniProt Accession PPARG_HUMAN PPAR-gamma >Peroxisome proliferator-activated receptor gamma MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSF DIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKT QLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNC RIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLR ALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQE QSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLAS LMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVII LSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL LQVIKKTETDMSLHPLLQEIYKDLY >1518 bp ATGGGTGAAACTCTGGGAGATTCTCCTATTGACCCAGAAAGCGATTCCTTCACTGATACA CTGTCTGCAAACATATCACAAGAAATGACCATGGTTGACACAGAGATGCCATTCTGGCCC ACCAACTTTGGGATCAGCTCCGTGGATCTCTCCGTAATGGAAGACCACTCCCACTCCTTT GATATCAAGCCCTTCACTACTGTTGACTTCTCCAGCATTTCTACTCCACATTACGAAGAC ATTCCATTCACAAGAACAGATCCAGTGGTTGCAGATTACAAGTATGACCTGAAACTTCAA GAGTACCAAAGTGCAATCAAAGTGGAGCCTGCATCTCCACCTTATTATTCTGAGAAGACT CAGCTCTACAATAAGCCTCATGAAGAGCCTTCCAACTCCCTCATGGCAATTGAATGTCGT GTCTGTGGAGATAAAGCTTCTGGATTTCACTATGGAGTTCATGCTTGTGAAGGATGCAAG GGTTTCTTCCGGAGAACAATCAGATTGAAGCTTATCTATGACAGATGTGATCTTAACTGT CGGATCCACAAAAAAAGTAGAAATAAATGTCAGTACTGTCGGTTTCAGAAATGCCTTGCA GTGGGGATGTCTCATAATGCCATCAGGTTTGGGCGGATGCCACAGGCCGAGAAGGAGAAG CTGTTGGCGGAGATCTCCAGTGATATCGACCAGCTGAATCCAGAGTCCGCTGACCTCCGG GCCCTGGCAAAACATTTGTATGACTCATACATAAAGTCCTTCCCGCTGACCAAAGCAAAG GCGAGGGCGATCTTGACAGGAAAGACAACAGACAAATCACCATTCGTTATCTATGACATG AATTCCTTAATGATGGGAGAAGATAAAATCAAGTTCAAACACATCACCCCCCTGCAGGAG CAGAGCAAAGAGGTGGCCATCCGCATCTTTCAGGGCTGCCAGTTTCGCTCCGTGGAGGCT GTGCAGGAGATCACAGAGTATGCCAAAAGCATTCCTGGTTTTGTAAATCTTGACTTGAAC GACCAAGTAACTCTCCTCAAATATGGAGTCCACGAGATCATTTACACAATGCTGGCCTCC TTGATGAATAAAGATGGGGTTCTCATATCCGAGGGCCAAGGCTTCATGACAAGGGAGTTT CTAAAGAGCCTGCGAAAGCCTTTTGGTGACTTTATGGAGCCCAAGTTTGAGTTTGCTGTG AAGTTCAATGCACTGGAATTAGATGACAGCGACTTGGCAATATTTATTGCTGTCATTATT CTCAGTGGAGACCGCCCAGGTTTGCTGAATGTGAAGCCCATTGAAGACATTCAAGACAAC CTGCTACAAGCCCTGGAGCTCCAGCTGAAGCTGAACCACCCTGAGTCCTCACAGCTGTTT GCCAAGCTGCTCCAGAAAATGACAGACCTCAGACAGATTGTCACGGAACACGTGCAGCTA CTGCAGGTGATCAAGAAGACGGAGACAGACATGAGTCTTCACCCGCTCCTGCAGGAGATC TACAAGGACTTGTACTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid	" experimental This compound belongs to the phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. Phenylpyruvic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylpyruvic Acid Derivatives Phenoxyacetic Acid Derivatives Phenylpropanoic Acids Phenol Ethers Alkyl Aryl Ethers Enolates Carboxylic Acids Polyamines phenol ether alkyl aryl ether ether polyamine carboxylic acid carboxylic acid derivative enolate logP 3.87 ALOGPS logS -4.3 ALOGPS Water Solubility 1.33e-02 g/l ALOGPS logP 4.48 ChemAxon IUPAC Name (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid ChemAxon Traditional IUPAC Name (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid ChemAxon Molecular Weight 270.323 ChemAxon Monoisotopic Weight 270.125594442 ChemAxon SMILES [H][C@@](CC1=CC=CC=C1)(OC1=CC=C(CC)C=C1)C(O)=O ChemAxon Molecular Formula C17H18O3 ChemAxon InChI InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1 ChemAxon InChIKey InChIKey=CJMVTSLLWMPEKQ-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 46.53 ChemAxon Refractivity 77.36 ChemAxon Polarizability 29.37 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.06 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11149906 PubChem Substance 99444313 ChemSpider 9325014 PDB GRR BE0000215 Peroxisome proliferator-activated receptor gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor gamma Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis PPARG 3p25 Nucleus None 5.77 57621.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9236 GenAtlas PPARG GeneCards PPARG GenBank Gene Database U79012 GenBank Protein Database 1711117 IUPHAR 595 Guide to Pharmacology 86 UniProtKB P37231 UniProt Accession PPARG_HUMAN PPAR-gamma >Peroxisome proliferator-activated receptor gamma MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSF DIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKT QLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNC RIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLR ALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQE QSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLAS LMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVII LSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL LQVIKKTETDMSLHPLLQEIYKDLY >1518 bp ATGGGTGAAACTCTGGGAGATTCTCCTATTGACCCAGAAAGCGATTCCTTCACTGATACA CTGTCTGCAAACATATCACAAGAAATGACCATGGTTGACACAGAGATGCCATTCTGGCCC ACCAACTTTGGGATCAGCTCCGTGGATCTCTCCGTAATGGAAGACCACTCCCACTCCTTT GATATCAAGCCCTTCACTACTGTTGACTTCTCCAGCATTTCTACTCCACATTACGAAGAC ATTCCATTCACAAGAACAGATCCAGTGGTTGCAGATTACAAGTATGACCTGAAACTTCAA GAGTACCAAAGTGCAATCAAAGTGGAGCCTGCATCTCCACCTTATTATTCTGAGAAGACT CAGCTCTACAATAAGCCTCATGAAGAGCCTTCCAACTCCCTCATGGCAATTGAATGTCGT GTCTGTGGAGATAAAGCTTCTGGATTTCACTATGGAGTTCATGCTTGTGAAGGATGCAAG GGTTTCTTCCGGAGAACAATCAGATTGAAGCTTATCTATGACAGATGTGATCTTAACTGT CGGATCCACAAAAAAAGTAGAAATAAATGTCAGTACTGTCGGTTTCAGAAATGCCTTGCA GTGGGGATGTCTCATAATGCCATCAGGTTTGGGCGGATGCCACAGGCCGAGAAGGAGAAG CTGTTGGCGGAGATCTCCAGTGATATCGACCAGCTGAATCCAGAGTCCGCTGACCTCCGG GCCCTGGCAAAACATTTGTATGACTCATACATAAAGTCCTTCCCGCTGACCAAAGCAAAG GCGAGGGCGATCTTGACAGGAAAGACAACAGACAAATCACCATTCGTTATCTATGACATG AATTCCTTAATGATGGGAGAAGATAAAATCAAGTTCAAACACATCACCCCCCTGCAGGAG CAGAGCAAAGAGGTGGCCATCCGCATCTTTCAGGGCTGCCAGTTTCGCTCCGTGGAGGCT GTGCAGGAGATCACAGAGTATGCCAAAAGCATTCCTGGTTTTGTAAATCTTGACTTGAAC GACCAAGTAACTCTCCTCAAATATGGAGTCCACGAGATCATTTACACAATGCTGGCCTCC TTGATGAATAAAGATGGGGTTCTCATATCCGAGGGCCAAGGCTTCATGACAAGGGAGTTT CTAAAGAGCCTGCGAAAGCCTTTTGGTGACTTTATGGAGCCCAAGTTTGAGTTTGCTGTG AAGTTCAATGCACTGGAATTAGATGACAGCGACTTGGCAATATTTATTGCTGTCATTATT CTCAGTGGAGACCGCCCAGGTTTGCTGAATGTGAAGCCCATTGAAGACATTCAAGACAAC CTGCTACAAGCCCTGGAGCTCCAGCTGAAGCTGAACCACCCTGAGTCCTCACAGCTGTTT GCCAAGCTGCTCCAGAAAATGACAGACCTCAGACAGATTGTCACGGAACACGTGCAGCTA CTGCAGGTGATCAAGAAGACGGAGACAGACATGAGTCTTCACCCGCTCCTGCAGGAGATC TACAAGGACTTGTACTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(2S)-2-(4-{[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]OXY}PHENOXY)PROPANOIC ACID	" experimental This compound belongs to the phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Phenoxyacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenoxyacetic Acid Derivatives Diarylethers Phenol Ethers Pyridinones Alkyl Aryl Ethers Aryl Chlorides Enolates Polyamines Carboxylic Acids Organofluorides Alkyl Fluorides Organochlorides phenol ether alkyl aryl ether pyridinone aryl halide pyridine aryl chloride polyamine enolate carboxylic acid derivative ether carboxylic acid organohalogen organochloride organofluoride alkyl halide alkyl fluoride organonitrogen compound logP 3.83 ALOGPS logS -4.5 ALOGPS Water Solubility 1.04e-02 g/l ALOGPS logP 4.22 ChemAxon IUPAC Name (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid ChemAxon Traditional IUPAC Name (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid ChemAxon Molecular Weight 361.7 ChemAxon Monoisotopic Weight 361.032870167 ChemAxon SMILES [H][C@](C)(OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1)C(O)=O ChemAxon Molecular Formula C15H11ClF3NO4 ChemAxon InChI InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1 ChemAxon InChIKey InChIKey=GOCUAJYOYBLQRH-MRVPVSSYSA-N ChemAxon Polar Surface Area (PSA) 68.65 ChemAxon Refractivity 78.28 ChemAxon Polarizability 30.63 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 2.78 ChemAxon pKa (strongest basic) -0.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 448979 PubChem Substance 99444341 ChemSpider 395627 PDB H1L BE0000702 Acetyl-CoA carboxylase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acetyl-CoA carboxylase 2 Lipid transport and metabolism ACC-beta may be involved in the provision of malonyl-CoA or in the regulation of fatty acid oxidation, rather than fatty acid biosynthesis. This protein carries three functions:biotin carboxyl carrier protein, biotin carboxylase, and carboxyltransferase ACACB 12q24.11 Intracytoplasmic membrane. May associate with membranes None 6.84 279697.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:85 GenAtlas ACACB GeneCards ACACB GenBank Gene Database U89344 GenBank Protein Database 2138330 UniProtKB O00763 UniProt Accession ACACB_HUMAN ACC-beta EC 6.4.1.2 >Acetyl-CoA carboxylase 2 MVLLLCLSCLIFSCLTFSWLKIWEKMTDSKPITKSKSEANLIPSQEPFPASDNSGETPQR NGEGHTLHKDTQPGRAQPPTKAQRSGRRRNSLPPSRQKPPRNPLSSSDAAPSPELQANGT GTQGLEATDTNGLSSSARPQGSKLVPSKEDKKQANIKRQLMTNFILGSFDDYSSDEDSVA GSSRESTRKGSRASLGALSLEAYLTTGEAETRVPTMRPSMSGLHLVKRGREHKKLDLHRD FTVASPAEFVTRFGGDRVIEKVLIANNGIAAVKCMRSIRRWAYEMFRNERAIRFVRMVTP EDLKANAEYIKMADHYGPAPGGPNNNNYANVELIVDIAKRIPLQAVWAGWGHALENPKLP ELLCKNGVAFLGPPRLRPMVGLGDKIASTVVAQTLQVPTLPRSGSALTVEWTEDDLQQGK RISVPEDVYDKGCVKDVDEGLEAAERIGFPLMIKASEGGGGKGIRETESAEDFPILFRQV QSEIPGSPIFLMKLAQHARHLEVQILADQYGNAVSLFGRDCSIQRRHQKIVEEAPATIAP LAIFEFMEQCAIRLAKTVGYVSAGTVEYLYSQDGSFHFLELNPRLQVEHPCTEMIADVNL PAAQLQIAMGAPLHRLKDIRLLYGESPWGDSPISFENSAHLPCPRGHVIATRITSENPDE GFKPSSGTVQELNFRSSKNVWGYFTVAATGGLHEFAISQFGHCFSWGENRKEAISNMVVA LKELSLRGDFRTTVEYLINLLETESFQNNYIDTGWLDYLIAEKVQKKPNIMLGVVCGALE RGDAMFRTCMTDFLHSLERGQVLPADSLLNLVDVELIYEGVKYILKVTRQSLTMFVLIMN GCHIEIDAHRLNDGGLLLSYNGNSYTTYMKEEVDSYRTIGNKTCVFEKENDPTVLRSPSA GKLTQITVEDGGHVEAGRRYAEMEVMKMIMTLNVQERGRVKYIKRPGAVLEAGCVVARLE LDDPSKVHPAEPFTGELPAQQNTADLGKKLHRVFHSVLGSLTNVMSGFCLPEPFFSIKLK EWVQKLMMTLRHPSLLLDVQEIMTSRAGRIPPPVEKSVRKVMAQYASNITSVLCQFPSQQ IATILDCHAATLQRKADREVFFINTQSMVQLVQRYRSGIRGHMKTVVIDLLRRYLRVETI FGKARDADANSSGMVGGVRSLSFTSVWVVLSPPAHYDKCVINLREQFKPDMSQVLDCIFS HAQVTKKNQLVIMLIDELCGPDPSLSDELISILNELTQLSKSEHCKVALRARQILIASPS YELRHNQVESIFLSAIDMYGHQFCPENLQKLILSETTIFDVLNTFFYHANKVVCMASLEV YVGGAYIAYVLNSLQHRQLPDGTCVVEFQFMLPSSHPNRMTVPISITNPDLLRHTTELFM DSGFSPLCQRMGAMVAFRRFEDFTRNFDEVISCFANVPKDPPLFSEARTSLYSEDDCKSL REEPIHILNVSIQCADHLEDEALVPILRTFVQSKKNILVDYGLRRIPFLIAQEKEFPKFF TFRARDEFAEDRIYRHLEPALAFQLELNRMRNFDLTAVPCANHKMHLYLGAAKVEGRYEV TDHRFFIRAIIRHSDLITKEASFEYLQNEGERLLLEAMDELEVAFNNTNVRTDCNHIFLN FVPTVIMDPNKIEESVRYMVMRYGSRLWKLRVLQAEVKINIRQTTTGSAVPIRLFITNES GYYLDISLYKEVTDSRSGNIMFHSFGNKQGPQHGMLINTPYVTKDLLQAKRFQAQTLGTT YIYDFPEMFRQALFKLWGSPDKYPKDILTYTELVLDSQGQLVEMNRLPGGNEVGMVAFKM RFKTQEYPEGRDVIVIGNDITFRIGSFGPGEDLLYLRASEMARAEAIPKIYVAANSGARI GMAEEIKHMFHVAWVDPEDPHKGFKYLYLTPQDYTRISSLNSVHCKHIEEGGESRYMITD IIGKDDGLGVENLRGSGMIAGESSLAYEEIVTISLVTCRAIGIGAYLVRLGQRVIQVENS HIILTGASALNKVLGREVYTSNNQLGGVQIMHYNGVSHITVPDDFEGVYTILEWLSYMPK DNHSPVPIITPTDPIDREIEFLPSRAPYDPRWMLAGRPHPTLKGTWQSGFFDHGSFKEIM APWAQTVVTGRARLGGIPVGVIAVETRTVEVAVPADPANLDSEAKIIQQAGQVWFPDSAY KTAQAIKDFNREKLPLMIFANWRGFSGGMKDMYDQVLKFGAYIVDGLRQYKQPILIYIRP MRELRGGSWVVIDATINPLCIEMYADKESRGGVLEPEGTVEIKFRKEDLIKSMRRIDPAY KKLMEQLGEPDLSDKDRKDLEGRLKAREDLLLPIYHQVAVQFADFHDTPGRMLEKGVISD ILEWKTARTFLYWRLRRLLLEDQVKQEILQASGELSHVHIQSMLRRWFVETEGAVKAYLW DNNQVVVQWLEQHWQAGDGPRSTIRENITYLKHDSVLKTIRGLVEENPEVAVDCVIYLSQ HISPAERAQVVHLLSTMDSPAST >7452 bp ATGGTCTTGCTTCTTTGTCTATCTTGTCTGATTTTCTCCTGTCTGACCTTTTCCTGGTTA AAAATCTGGGAGAAAATGACGGACTCCAAGCCGATCACCAAGAGTAAATCAGAAGCAAAC CTCATCCCGAGCCAGGAGCCCTTTCCAGCCTCTGATAACTCAGGGGAGACACCGCAGAGA AATGGGGAGGGCCACACTCTGCACAAAGACACCCAGCCAGGCCGAGCCCAGCCTCCCACA AAGGCCCAAAGATCCGGTCGGCGGAGAAACTCCCTACCACCCTCCCGCCAGAAGCCCCCA AGAAACCCCCTTTCTTCCAGTGACGCAGCACCCTCCCCAGAGCTTCAAGCCAACGGGACT GGGACACAAGGTCTGGAGGCCACAGATACCAATGGCCTGTCCTCCTCAGCCAGGCCCCAG GGCAGCAAGCTGGTCCCCTCCAAAGAAGACAAGAAGCAGGCAAACATCAAGAGGCAGCTG ATGACCAACTTCATCCTGGGCTCTTTTGATGACTACTCCTCCGACGAGGACTCTGTTGCT GGCTCATCTCGTGAGTCTACCCGGAAGGGCAGCCGGGCCAGCTTGGGGGCCCTGTCCCTG GAGGCTTATCTGACCACAGGTGAAGCTGAGACCCGCGTCCCCACTATGAGGCCGAGCATG TCGGGACTCCACCTGGTGAAGAGGGGACGGGAACACAAGAAGCTGGACCTGCACAGAGAC TTTACCGTGGCTTCTCCCGCTGAGTTTGTCACACGCTTTGGGGGGGATCGGGTCATCGAG AAGGTGCTTATTGCCAACAACGGGATTGCCGCTGTGAAGTGCATGCGCTCCATCCGCAGG TGGGCCTATGAGATGTTCCGCAACGAGCGGGCCATCCGGTTTGTTCGCATGGTGACCCCC GAGGACCTTAAGGCCAACGCAGAGTACATCAAGATGGCGGATCATTACGGGCCCGCCCCA GGAGGGCCCAATAACAACAACTATGCCAACGTGGAGCTGATTGTGGACATTGCCAAGAGA ATCCCGTTGCAGGCGGTGTGGGCTGGCTGGGGCCATGCTTTAGAAAACCCTAAACTTCCG GAGCTGCTGTGCAAGAATGGAGTTGCTTTCTTAGGCCCTCCCAGGTTGAGGCCAATGGTG GGTCTAGGAGATAAGATCGCCTCCACCGTTGTCGCCCAGACGCTACAGGTCCCAACCCTG CCCAGGAGTGGAAGCGCCCTGACAGTGGAGTGGACAGAAGATGATCTGCAGCAGGGAAAA AGAATCAGTGTCCCAGAAGATGTTTATGACAAGGGTTGCGTGAAAGACGTAGATGAGGGC TTGGAGGCAGCAGAAAGAATTGGTTTTCCATTGATGATCAAAGCTTCTGAAGGTGGCGGA GGGAAGGGAATCCGGGAAACTGAGAGTGCGGAGGACTTCCCGATCCTTTTCAGACAAGTA CAGAGTGAGATCCCAGGCTCGCCCATCTTTCTCATGAAGCTGGCCCAGCACGCCCGTCAC CTGGAAGTTCAGATCCTCGCTGACCAGTATGGGAATGCTGTGTCTCTGTTTGGTCGCGAC TGCTCCATCCAGCGGCGGCATCAGAAGATCGTTGAGGAAGCACCGGCCACCATCGCGCCG CTGGCCATATTCGAGTTCATGGAGCAGTGTGCCATTCGCCTGGCCAAGACCGTGGGCTAT GTGAGTGCAGGGACAGTGGAATACCTCTATAGTCAGGATGGTAGCTTCCACTTCTTGGAG CTGAATCCTCGCTTGCAGGTGGAACATCCCTGCACAGAAATGATTGCTGACGTTAATCTG CCGGCCGCCCAGCTACAGATCGCCATGGGTGCCCCACTGCACCGGCTGAAAGATATCCGG CTTCTGTATGGAGAGTCACCCTGGGGAGACTCCCCAATTTCTTTTGAAAACTCAGCTCAT CTCCCCTGCCCCCGAGGCCACGTCATTGCCACCAGAATCACCAGCGAAAACCCAGACGAG GGTTTTAAGCCGAGCTCCGGGACTGTCCAGGAACTGAATTTCCGGAGCAGCAAGAACGTC TGGGGTTACTTCACGGTGGCCGCTACTGGAGGCCTGCACGAGTTTGCGATTTCCCAGTTT GGGCACTGCTTCTCCTGGGGAGAGAACCGGAAAGAGGCCATTTCGAACATGGTGGTGGCT TTGAAGGAACTGTCCCTCCGAGGCGACTTTAGGACTACCGTGGAATACCTCATTAACCTC CTGGAGACCGAGAGCTTCCAGAACAACTACATCGACACCGGGTGGTTGGACTACCTCATT GCTGAGAAAGTGCAAAAGAAACCGAATATCATGCTTGGGGTGGTATGCGGGGCCCTTGAA CGTGGAGATGCGATGTTCAGAACGTGCATGACAGATTTCTTACACTCCCTGGAAAGGGGC CAGGTCCTCCCAGCGGATTCACTACTGAACCTCGTAGATGTGGAATTAATTTACGAGGGT GTAAAGTACATTCTAAAGGTGACCCGGCAGTCTCTGACCATGTTCGTTCTCATCATGAAT GGCTGCCACATCGAGATTGATGCCCACCGGCTGAATGATGGGGGGCTCCTGCTCTCCTAC AATGGGAACAGCTACACCACCTACATGAAGGAAGAGGTTGACAGTTACCGTACCATCGGC AATAAGACGTGTGTTTTTGAGAAGGAGAACGATCCTACAGTCCTGAGATCCCCCTCGGCT GGGAAGCTGACACAGATCACAGTGGAGGATGGGGGCCACGTTGAGGCTGGGAGACGCTAC GCTGAGATGGAGGTGATGAAGATGATCATGACCCTGAACGTTCAGGAAAGAGGCCGGGTG AAGTACATCAAGCGTCCAGGTGCGGTGCTGGAAGCAGGCTGCGTGGTGGCCAGGCTGGAG CTCGATGACCCTTCTAAAGTCCACCCGGCTGAACCGTTCACAGGAGAACTCCCTGCCCAG CAGAACACTGCCGACCTCGGAAAGAAACTGCACAGGGTCTTCCACAGCGTCCTGGGAAGC CTCACCAACGTCATGAGTGGCTTTTGTCTGCCAGAGCCGTTTTTTAGCATAAAGCTGAAG GAGTGGGTGCAGAAGCTCATGATGACCCTCCGGCACCCGTCACTGCTGCTGGACGTGCAG GAGATCATGACCAGTCGTGCAGGCCGCATCCCCCCCCCTGTTGAGAAGTCTGTCCGCAAG GTGATGGCCCAGTATGCCAGCAACATCACCTCGGTGCTGTGCCAGTTCCCCAGCCAGCAG ATAGCCACCATCCTGGACTGCCATGCAGCCACCCTGCAGCGGAAGGCTGATCGAGAGGTC TTCTTCATCAACACCCAGAGCATGGTGCAGTTGGTCCAGAGGTACCGAAGTGGAATCCGC GGTCATATGAAAACAGTGGTGATCGATCTCTTGAGAAGATACTTGCGTGTTGAGACCATT TTCGGCAAGGCAAGAGATGCTGATGCCAACTCCAGTGGGATGGTGGGGGGCGTGAGGAGC CTGAGCTTTACCTCTGTGTGGGTGGTTTTGTCTCCCCCAGCCCACTACGACAAGTGTGTG ATAAACCTCAGGGAACAGTTCAAGCCAGACATGTCCCAGGTGCTGGACTGCATCTTCTCC CACGCACAGGTGACCAAGAAGAACCAGCTGGTGATCATGTTGATCGATGAGCTGTGTGGC CCAGACCCTTCCCTGTCGGACGAGCTGATCTCCATCCTCAACGAGCTCACTCAGCTGAGC AAAAGCGAGCACTGCAAAGTGGCCCTCAGAGCCCGGCAGATCCTGATCGCCTCCCCCTCC TACGAGCTGCGGCATAACCAGGTGGAGTCCATTTTCCTGTCTGCCATTGACATGTACGGC CACCAGTTCTGCCCCGAGAACCTCCAGAAATTAATACTTTCGGAAACAACCATCTTCGAC GTCCTGAATACTTTCTTCTATCACGCAAACAAAGTCGTGTGCATGGCGTCCTTGGAGGTT TACGTGGGGGGGGCTTACATCGCCTATGTGTTAAACAGCCTGCAGCACCGGCAGCTCCCG GACGGCACCTGCGTGGTAGAATTCCAGTTCATGCTGCCGTCCTCCCACCCAAACCGGATG ACCGTGCCCATCAGCATCACCAACCCTGACCTGCTGAGGCACACGACAGAGCTCTTCATG GACAGCGGCTTCTCCCCACTGTGCCAGCGCATGGGAGCCATGGTAGCCTTCAGGAGATTC GAGGACTTCACCAGAAATTTTGATGAAGTCATCTCTTGCTTCGCCAACGTGCCGAAAGAC CCCCCCCTCTTCAGCGAGGCCCGCACCTCCCTATACTCCGAGGATGACTGCAAGAGCCTC AGAGAAGAGCCCATCCACATTCTGAATGTGTCCATCCAGTGTGCGGACCACCTGGAGGAT GAGGCACTGGTGCCGATTTTACGTACATTCGTACAGTCCAAGAAAAATATCCTTGTGGAT TATGGACTCCGACGAATCCCATTCTTGATTGCCCAAGAGAAAGAATTTCCCAAGTTTTTC ACATTCAGAGCAAGAGATGAGTTTGCAGAAGATCGCATTTACCGTCACTTGGAACCTGCC CTGGCTTTCCAGCTGGAACTCAACCGGATGCGTAACTTCGATCTGACCGCCGTGCCCTGT GCCAACCACAAGATGCACCTTTACCTGGGTGCTGCCAAGGTGGAAGGAAGGTATGAAGTG ACGGACCATAGGTTCTTCATCCGTGCCATCATCAGGCACTCTGACCTGATCACAAAGGAA GCCTCCTTCGAATACCTGCAGAACGAGGGTGAGCGGCTGCTCCTGGAGGCCATGGACGAG CTGGAGGTGGCGTTCAATAACACCAACGTGCGCACCGACTGCAACCACATCTTCCTCAAC TTCGTGCCCACTGTCATCATGGACCCCAACAAGATCGAGGAGTCCGTGCGCTACATGGTT ATGCGCTACGGCAGCCGGCTGTGGAAACTCCGTGTGCTACAGGCTGAGGTCAAGATCAAC ATCCGCCAGACCACCACCGGCAGTGCCGTTCCCATCCGCCTGTTCATCACCAATGAGTCG GGCTACTACCTGGACATCAGCCTCTACAAAGAAGTGACTGACTCCAGATCTGGAAATATC ATGTTTCACTCCTTCGGCAACAAGCAAGGGCCCCAGCACGGGATGCTGATCAATACTCCC TACGTCACCAAGGATCTGCTCCAGGCCAAGCGATTCCAGGCCCAGACCCTGGGAACCACC TACATCTATGACTTCCCGGAAATGTTCAGGCAGGCTCTCTTTAAACTGTGGGGCTCCCCA GACAAGTATCCCAAAGACATCCTGACATACACTGAATTAGTGTTGGACTCTCAGGGCCAG CTGGTGGAGATGAACCGACTTCCTGGTGGAAATGAGGTGGGCATGGTGGCCTTCAAAATG AGGTTTAAGACCCAGGAGTACCCGGAAGGACGGGATGTGATCGTCATCGGCAATGACATC ACCTTTCGCATTGGATCCTTTGGCCCTGGAGAGGACCTTCTGTACCTGCGGGCATCCGAG ATGGCCCGGGCAGAGGCGATTCCCAAAATTTACGTGGCAGCCAACAGTGGCGCCCGTATT GGCATGGCAGAGGAGATCAAACACATGTTCCACGTGGCTTGGGTGGACCCAGAAGACCCC CACAAAGGATTTAAATACCTGTACCTGACTCCCCAAGACTACACCAGAATCAGCTCCCTG AACTCCGTCCACTGTAAACACATCGAGGAAGGAGGAGAGTCCAGATACATGATCACGGAT ATCATCGGGAAGGATGATGGCTTGGGCGTGGAGAATCTGAGGGGCTCAGGCATGATTGCT GGGGAGTCCTCTCTGGCTTACGAAGAGATCGTCACCATTAGCTTGGTGACCTGCCGAGCC ATTGGGATTGGGGCCTACTTGGTGAGGCTGGGCCAGCGAGTGATCCAGGTGGAGAATTCC CACATCATCCTCACAGGAGCAAGTGCTCTCAACAAGGTCCTGGGAAGAGAGGTCTACACA TCCAACAACCAGCTGGGTGGCGTTCAGATCATGCATTACAATGGTGTCTCCCACATCACC GTGCCAGATGACTTTGAGGGGGTTTATACCATCCTGGAGTGGCTGTCCTATATGCCAAAG GATAATCACAGCCCTGTCCCTATCATCACACCCACTGACCCCATTGACAGAGAAATTGAA TTCCTCCCATCCAGAGCTCCCTACGACCCCCGGTGGATGCTTGCAGGAAGGCCTCACCCA ACTCTGAAGGGAACGTGGCAGAGCGGATTCTTTGACCACGGCAGTTTCAAGGAAATCATG GCACCCTGGGCGCAGACCGTGGTGACAGGACGAGCAAGGCTTGGGGGGATTCCCGTGGGA GTGATTGCTGTGGAGACACGGACTGTGGAGGTGGCAGTCCCTGCAGACCCTGCCAACCTG GATTCTGAGGCCAAGATAATTCAGCAGGCAGGACAGGTGTGGTTCCCAGACTCAGCCTAC AAAACCGCCCAGGCCATCAAGGACTTCAACCGGGAGAAGTTGCCCCTGATGATCTTTGCC AACTGGAGGGGGTTCTCCGGTGGCATGAAAGACATGTATGACCAGGTGCTGAAGTTTGGA GCCTACATCGTGGACGGCCTTAGACAATACAAACAGCCCATCCTGATCTATATCCGCCCT ATGCGGGAGCTCCGGGGAGGCTCCTGGGTGGTCATAGATGCCACCATCAACCCGCTGTGC ATAGAAATGTATGCAGACAAAGAGAGCAGGGGTGGTGTTCTGGAACCAGAGGGGACAGTG GAGATTAAGTTCCGAAAGGAAGATCTGATAAAGTCCATGAGAAGGATCGATCCAGCTTAC AAGAAGCTCATGGAACAGCTAGGGGAACCTGATCTCTCCGACAAGGACCGAAAGGACCTG GAGGGCCGGCTAAAGGCTCGCGAGGACCTGCTGCTCCCCATCTACCACCAGGTGGCGGTG CAGTTCGCCGACTTCCATGACACACCCGGCCGGATGCTGGAGAAGGGCGTCATATCTGAC ATCCTGGAGTGGAAGACCGCACGCACCTTCCTGTATTGGCGTCTGCGCCGCCTCCTCCTG GAGGACCAGGTCAAGCAGGAGATCCTGCAGGCCAGCGGGGAGCTGAGTCACGTGCATATC CAGTCCATGCTGCGTCGCTGGTTCGTGGAGACGGAGGGGGCTGTCAAGGCCTACTTGTGG GACAACAACCAGGTGGTTGTGCAGTGGCTGGAACAGCACTGGCAGGCAGGGGATGGCCCG CGCTCCACCATCCGTGAGAACATCACGTACCTGAAGCACGACTCTGTCCTCAAGACCATC CGAGGCCTGGTTGAAGAAAACCCCGAGGTGGCCGTGGACTGTGTGATATACCTGAGCCAG CACATCAGCCCAGCTGAGCGGGCGCAGGTCGTTCACCTGCTGTCTACCATGGACAGCCCG GCCTCCACCTGA PF00364 Biotin_lipoyl PF01039 Carboxyl_trans PF02785 Biotin_carb_C PF00289 CPSase_L_chain PF02786 CPSase_L_D2 PF08326 ACC_central function catalytic activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function vitamin binding function ATP binding function ligase activity function biotin binding function binding process physiological process process metabolism "
drug:(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid	" experimental This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. Phenylpropanoic Acids Organic Compounds Phenylpropanoids and Polyketides Phenylpropanoic Acids Naphthalenes Anisoles Alkyl Aryl Ethers Enolates Carboxylic Acids Polyamines anisole phenol ether alkyl aryl ether benzene ether carboxylic acid carboxylic acid derivative polyamine enolate logP 3.29 ALOGPS logS -3.6 ALOGPS Water Solubility 5.11e-02 g/l ALOGPS logP 2.99 ChemAxon IUPAC Name (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid ChemAxon Traditional IUPAC Name naproxen ChemAxon Molecular Weight 230.2592 ChemAxon Monoisotopic Weight 230.094294314 ChemAxon SMILES [H][C@@](C)(C(O)=O)C1=CC=C2C=C(OC)C=CC2=C1 ChemAxon Molecular Formula C14H14O3 ChemAxon InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 ChemAxon InChIKey InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-N ChemAxon Polar Surface Area (PSA) 46.53 ChemAxon Refractivity 64.85 ChemAxon Polarizability 24.64 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.19 ChemAxon pKa (strongest basic) -4.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 156391 PubChem Substance 99444769 ChemSpider 137720 PDB NPS BE0004038 Peptostreptococcal albumin-binding protein Peptostreptococcus magnus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peptostreptococcal albumin-binding protein Involved in protein binding Binds serum albumin pab Secreted, cell wall None 9.79 43057.4 Peptostreptococcus magnus GeneCards pab GenBank Gene Database X77864 GenBank Protein Database 4388777 UniProtKB Q51911 UniProt Accession PAB_PEPMA >Peptostreptococcal albumin-binding protein MKLNKKLLMAALAGAIVVGGGVNTFAADEPGAIKVDKAPEAPSQELKLTKEEAEKALKKE KPIAKERLRRLGITSEFILNQIDKATSREGLESLVQTIKQSYLKDHPIKEEKTEETPKYN NLFDKHELGGLGKDKGPGRFDENGWENNEHGYETRENAEKAAVKALGDKEINKSYTISQG VDGRYYYVLSREEAETPKKPEEKKPEDKRPKMTIDQWLLKNAKEDAIAELKKAGITSDFY FNAINKAKTVEEVNALKNEILKAHAGKEVNPSTPEVTPSVPQNHYHENDYANIGAGEGTK EDGKKENSKEGIKRKTAREEKPGKEEKPAKEDKKENKKKENTDSPNKKKKEKAALPEAGR RKAEILTLAAASLSSVAGAFISLKKRK >1164 bp ATGAAACTTAATAAGAAATTATTAATGGCTGCACTAGCAGGTGCAATTGTAGTAGGTGGC GGAGTTAATACATTCGCAGCTGATGAACCTGGCGCAATAAAAGTAGACAAAGCTCCAGAA GCTCCTAGTCAAGAACTTAAACTAACTAAAGAAGAAGCTGAAAAGGCTCTTAAAAAAGAA AAGCCAATAGCAAAAGAAAGATTAAGAAGACTTGGAATTACAAGCGAATTTATTCTTAAT CAAATAGACAAAGCTACATCTAGAGAAGGATTAGAAAGTTTAGTTCAAACTATAAAACAA TCATACCTTAAAGACCATCCTATCAAAGAAGAAAAAACAGAAGAAACACCAAAATATAAT AACCTATTCGATAAACATGAATTAGGAGGATTAGGAAAAGACAAAGGCCCTGGAAGATTC GATGAGAACGGATGGGAAAACAACGAACATGGATATGAAACTAGAGAAAACGCTGAAAAA GCTGCAGTAAAAGCACTAGGCGATAAAGAAATTAATAAATCATATACTATTTCACAAGGT GTAGATGGAAGATACTACTATGTATTATCTAGAGAAGAAGCTGAAACTCCTAAAAAACCT GAAGAAAAGAAACCTGAAGATAAAAGACCAAAAATGACAATTGATCAATGGTTATTAAAG AACGCTAAAGAAGATGCAATCGCAGAATTAAAAAAAGCTGGAATCACATCTGATTTCTAC TTCAATGCAATTAACAAAGCAAAAACAGTTGAAGAAGTTAATGCTTTAAAGAACGAAATT TTAAAAGCACACGCTGGTAAGGAAGTAAACCCATCAACTCCTGAAGTAACTCCATCAGTT CCACAAAACCACTACCATGAAAACGACTATGCTAACATAGGCGCAGGTGAAGGTACTAAA GAAGACGGTAAGAAGGAAAATTCCAAAGAAGGAATCAAAAGGAAAACGGCAAGGGAAGAA AAACCTGGTAAAGAAGAAAAACCAGCAAAAGAAGACAAGAAAGAAAACAAAAAGAAAGAA AACACTGATTCTCCAAACAAGAAGAAAAAAGAAAAAGCTGCATTACCAGAAGCTGGTAGG CGGAAGGCTGAAATCTTAACATTAGCAGCAGCTTCATTATCAAGCGTTGCAGGTGCTTTC ATTTCACTTAAAAAACGTAAATAA PF00746 Gram_pos_anchor PF01468 GA component cell component cell surface BE0000530 Serum albumin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serum albumin Involved in antioxidant activity Serum albumin, the main protein of plasma, has a good binding capacity for water, Ca(2+), Na(+), K(+), fatty acids, hormones, bilirubin and drugs. Its main function is the regulation of the colloidal osmotic pressure of blood ALB 4q11-q13 Secreted protein None 6.21 69367.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:399 GenAtlas ALB GeneCards ALB GenBank Gene Database V00494 GenBank Protein Database 28590 UniProtKB P02768 UniProt Accession ALBU_HUMAN Serum albumin precursor >Serum albumin precursor MKWVTFISLLFLFSSAYSRGVFRRDAHKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPF EDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEP ERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLF FAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAV ARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLK ECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYAR RHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFE QLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVV LNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTL SEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFAEEGKKLV AASQAALGL >1830 bp ATGAAGTGGGTAACCTTTATTTCCCTTCTTTTTCTCTTTAGCTCGGCTTATTCCAGGGGT GTGTTTCGTCGAGATGCACACAAGAGTGAGGTTGCTCATCGGTTTAAAGATTTGGGAGAA GAAAATTTCAAAGCCTTGGTGTTGATTGCCTTTGCTCAGTATCTTCAGCAGTGTCCATTT GAAGATCATGTAAAATTAGTGAATGAAGTAACTGAATTTGCAAAAACATGTGTTGCTGAT GAGTCAGCTGAAAATTGTGACAAATCACTTCATACCCTTTTTGGAGACAAATTATGCACA GTTGCAACTCTTCGTGAAACCTATGGTGAAATGGCTGACTGCTGTGCAAAACAAGAACCT GGGAGAAATGAATGCTTCTTGCAACACAAAGATGACAACCCAAACCTCCCCCGATTGGTG AGACCAGAGGTTGATGTGATGTGCACTGCTTTTCATGACAATGAAGAGACATTTTTGAAA AAATACTTATATGAAATTGCCAGAAGACATCCTTACTTTTATGCCCCGGAACTCCTTTTC TTTGCTAAAAGGTATAAAGCTGCTTTTACAGAATGTTGCCAAGCTGCTGATAAAGCTGCC TGCCTGTTGCCAAAGCTCGATGAACTTCGGGATGAAGGGAAGGCTTCGTCTGCCAAACAG AGACTCAAGTGTGCCAGTCTCCAAAAATTTGGAGAAAGAGCTTTCAAAGCATGGGCAGTA GCTCGCCTGAGCCAGAGATTTCCCAAAGCTGAGTTTGCAGAAGTTTCCAAGTTAGTGACA GATCTTACCAAAGTCCACACGGAATGCTGCCATGGAGATCTGCTTGAATGTGCTGATGAC AGGGCGGACCTTGCCAAGTATATCTGTGAAAATCAAGATTCGATCTCCAGTAAACTGAAG GAATGCTGTGAAAAACCTCTGTTGGAAAAATCCCACTGCATTGCCGAAGTGGAAAATGAT GAGATGCCTGCTGACTTGCCTTCATTAGCTGCTGATTTTGTTGAAAGTAAGGATGTTTGC AAAAACTATGCTGAGGCAAAGGATGTCTTCTTGGGCATGTTTTTGTATGAATATGCAAGA AGGCATCCTGATTACTCTGTCGTGCTGCTGCTGAGACTTGCCAAGACATATGAAACCACT CTAGAGAAGTGCTGTGCCGCTGCAGATCCTCATGAATGCTATGCCAAAGTGTTCGATGAA TTTAAACCTCTTGTGGAAGAGCCTCAGAATTTAATCAAACAAAATTGTGAGCTTTTTGAG CAGCTTGGAGAGTACAAATTCCAGAATGCGCTGTTAGTTCGTTACACCAAGAAAGTACCC GAAGTGTCAACTCCAACTCTTGTAGAGGTCTCAAGAAACCTAGGAAAAGTGGGCAGCAAA TGTTGTAAACATCCTGAAGCAAAAAGAATGCCCTGTGCAGAAGACTATCTATCCGTGGTC CTGAACCAGTTATGTGTGTTGCATGAGAAAACGCCAGTAAGTGACAGAGTCACCAAATGC TGCACAGAATCCTTGGTGAACAGGCGACCATGCTTTTCAGCTCTGGAAGTCGATGAAACA TACGTTCCCAAAGAGTTTAATGCTGAAACATTCACCTTCCATGCAGATATATGCACACTT TCTGAGAAGGAGAGACAAATCAAGAAACAAACTGCACTTGTTGAGCTCGTGAAACACAAG CCCAAGGCAACAAAAGAGCAACTGAAAGCTGTTATGGATGATTTCGCTGCTTTTGTAGAG AAGTGCTGCAAGGCTGACGATAAGGAGACCTGCTTTGCCGAGGAGGGTAAAAAACTTGTT GCTGCAAGTCAAGCTGCCTTAGGCTTATAA PF00273 Serum_albumin component extracellular space component extracellular region function carrier activity function transporter activity process physiological process process cellular physiological process process transport "
drug:(2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE	" experimental This compound belongs to the diacylglycerols. These are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols Organic Compounds Lipids Glycerolipids Diacylglycerols Fatty Acid Esters Dicarboxylic Acids and Derivatives Carboxylic Acid Esters Ethers Enolates Polyamines Primary Alcohols fatty acid ester dicarboxylic acid derivative carboxylic acid ester carboxylic acid derivative polyamine ether primary alcohol enolate alcohol logP 3.32 ALOGPS logS -3.6 ALOGPS Water Solubility 7.21e-02 g/l ALOGPS logP 3.56 ChemAxon IUPAC Name (2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate ChemAxon Traditional IUPAC Name (2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate ChemAxon Molecular Weight 302.4064 ChemAxon Monoisotopic Weight 302.20932407 ChemAxon SMILES [H][C@](CO)(COC(=O)CCCCCCCC)OC(=O)CCC ChemAxon Molecular Formula C16H30O5 ChemAxon InChI InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1 ChemAxon InChIKey InChIKey=JCEXPOMAGTUEEX-AWEZNQCLSA-N ChemAxon Polar Surface Area (PSA) 72.83 ChemAxon Refractivity 80.28 ChemAxon Polarizability 35.26 ChemAxon Rotatable Bond Count 15 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.58 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 448271 PubChem Substance 99443887 ChemSpider 395124 PDB B3H BE0001355 pH-gated potassium channel KcsA Streptomyces lividans # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown pH-gated potassium channel KcsA Inorganic ion transport and metabolism Acts as a potassium ion channel kcsA Cell membrane; multi-pass membrane protein 28-50 88-111 10.66 17694.0 Streptomyces lividans GenBank Gene Database Z37969 GenBank Protein Database 1089906 UniProtKB P0A334 UniProt Accession KCSA_STRLI >Voltage-gated potassium channel MPPMLSGLLARLVKLLLGRHGSALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLI TYPRALWWSVETATTVGYGDLYPVTLWGRLVAVVVMVAGITSFGLVTAALATWFVGREQE RRGHFVRHSEKAAEEAYTRTTRALHERFDRLERMLDDNRR >483 bp ATGCCACCCATGCTGTCCGGTCTTCTGGCCAGATTGGTCAAACTGCTGCTCGGGCGCCAC GGCAGTGCGCTGCACTGGAGGGCCGCGGGTGCCGCGACGGTCCTCCTGGTGATCGTCCTC CTCGCGGGCTCGTACTTGGCCGTCCTGGCTGAGCGCGGCGCACCGGGCGCGCAGCTGATC ACGTATCCGCGGGCGCTGTGGTGGTCCGTGGAGACCGCGACGACCGTCGGCTACGGCGAC CTGTACCCCGTGACTCTGTGGGGCCGGCTCGTGGCCGTGGTGGTGATGGTCGCCGGGATC ACCTCCTTCGGTCTGGTGACCGCCGCGCTGGCCACCTGGTTCGTCGGCCGGGAACAAGAG CGCCGGGGCCACTTCGTGCGCCACTCCGAGAAGGCCGCCGAGGAGGCGTACACGCGGACG ACCCGGGCGCTGCACGAGCGTTTCGACCGTTTGGAGCGAATGCTCGACGACAACCGCCGG TGA PF07885 Ion_trans_2 component voltage-gated potassium channel complex component protein complex function transporter activity function ion transporter activity function ion channel activity function voltage-gated ion channel activity function voltage-gated potassium channel activity process cellular physiological process process potassium ion transport process transport process ion transport process cation transport process monovalent inorganic cation transport process physiological process BE0003836 Ig kappa chain C region Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ig kappa chain C region Involved in antigen binding IGKC 2p12 None 5.68 11608.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:5716 GeneCards IGKC GenBank Gene Database J00241 GenBank Protein Database 185945 UniProtKB P01834 UniProt Accession IGKC_HUMAN >Ig kappa chain C region TVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDS KDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC PF07654 C1-set BE0003864 pH-gated potassium channel KcsA Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown pH-gated potassium channel KcsA Inorganic ion transport and metabolism Acts as a potassium ion channel (By similarity) kcsA Cell membrane 28-50 88-111 10.66 17693.5 Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) GeneCards kcsA GenBank Gene Database AL939132 GenBank Protein Database 7799279 UniProtKB P0A333 UniProt Accession KCSA_STRCO >Voltage-gated potassium channel MPPMLSGLLARLVKLLLGRHGSALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLI TYPRALWWSVETATTVGYGDLYPVTLWGRLVAVVVMVAGITSFGLVTAALATWFVGREQE RRGHFVRHSEKAAEEAYTRTTRALHERFDRLERMLDDNRR >1275 bp TTGACCGGCATGCAGATGCCCAGCGGAGTGCACGCACTGGTCAGGCGGACCCACGAAGAG CGCGTCATGCGTGCGCTGCAGGAGAACGGCGCCATGAGCCGGGGCGAGATCGCCCGGGTC GTGGGCCTGTCCCGCACCACCCTGTCCGAGATCACCGGCAACCTCCTGCAACGCGGTGCC ATCGTGGTCGTCGACACCGACGCCTCCCGCCGCGAGGGCAGCGGGCGGCCGGCCGAACGG CTGGCGCTCGACCCGGCGTCGGCGCAGTTCATGGGCGTCGACTTCGGACACCGGCGCGTC CACGTCGTCGTCGCCGACGCCGCGCACGAGATCATGGTCTCCGGCTCCGTCCGGTACGAG GACACCGCGACCTGGCCGACCCGCACGGAACGGGCCCTGGAACTGGTCGACCGGCTCAGC GGCGAGGCCGGGGTCCACTACGGGGCGTTGCAGGGCATCGGCATCGGCGTACCCGGTCCC TACCCGGCTCCGGAGGGGGCGGCCTGGCCGCGCGCCACCCCGGGCACCACGGTGCTGCGC CCGGCACCCGAGGGCGTCGACGTGGCCTTCGCCGAACGCTTCGACGCACCGGTCATCGTC GACAACAACACCCGGCTGGCCGCCCTCGCCGAGGCGATCAGCGGCGCCGACAGCGTCGCC GACCTGGTCTACGTACGCCTGTCGGACGGCGTCGGCGGCGGACTCGTCGTCGGGGGCCAG CTGGTGACGGGTTCGTCCGGGCTGGCCGGCGAGCTGGGACACGTGACCGTGGAACCGGCG GGCCGCCCCTGTCGCTGCGGCAAGCGGGGCTGCCTGGAGACCGTGGCCTCGGTGCCCGGA ATCCTCGCCGCCTGCTGGGAGTTCGGCCTGCGCCTGGAGAACCTCGACGACCTCGCCGCC GCCGTGCGCCGCGCCCACCCCGTCGTGGACCGGGTGCTGCGGGAGGCCGCGGGGGCGCTG GGCCGGGTGGTCGGCGCCGCGACCATGATGCTGAACCCGGCGAAGGTGGTCATCGGCGGC GAGATCACCCGGCTGGCGCCCGTCCTCGTGGAACAGGTCGCCGCCACCCTCGCCGCCGAG ATCTTCCCGACCGCCTCGGCGGGACCCGTCGTGGCCGCCGCCCGGCTCTCCGACGACGAC GGCGCCATCGGCGCGCTCGCCGCGGTCTTCCACAGCTCACCCCTCCTGGCGAGGTATCCC GAAACCGCCGACGTGAAGGGCCGTTCCGATGCACCCCACTCCGCCACCGAAGGAGCCGCC CATGTCCGTCCTTGA PF07885 Ion_trans_2 component voltage-gated potassium channel complex component protein complex function transporter activity function ion transporter activity function ion channel activity function voltage-gated ion channel activity function voltage-gated potassium channel activity process transport process ion transport process cation transport process monovalent inorganic cation transport process physiological process process cellular physiological process process potassium ion transport "
drug:(2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid	" experimental This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Phenylpyruvic Acid Derivatives Phenoxyacetic Acid Derivatives Phenylpropanoic Acids Phenol Ethers Alkyl Aryl Ethers Enolates Carboxylic Acids Polyamines phenol ether alkyl aryl ether ether polyamine carboxylic acid carboxylic acid derivative enolate logP 4.5 ALOGPS logS -5.5 ALOGPS Water Solubility 1.12e-03 g/l ALOGPS logP 5.17 ChemAxon IUPAC Name (2S)-3-phenyl-2-(4-phenylphenoxy)propanoic acid ChemAxon Traditional IUPAC Name (2S)-3-phenyl-2-(4-phenylphenoxy)propanoic acid ChemAxon Molecular Weight 318.3658 ChemAxon Monoisotopic Weight 318.125594442 ChemAxon SMILES [H][C@@](CC1=CC=CC=C1)(OC1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O ChemAxon Molecular Formula C21H18O3 ChemAxon InChI InChI=1S/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1 ChemAxon InChIKey InChIKey=TZTPJJNNACUQQR-FQEVSTJZSA-N ChemAxon Polar Surface Area (PSA) 46.53 ChemAxon Refractivity 92.85 ChemAxon Polarizability 34.71 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 11483970 PubChem Substance 99444592 ChemSpider 9658790 PDB LRG BE0000215 Peroxisome proliferator-activated receptor gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor gamma Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis PPARG 3p25 Nucleus None 5.77 57621.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9236 GenAtlas PPARG GeneCards PPARG GenBank Gene Database U79012 GenBank Protein Database 1711117 IUPHAR 595 Guide to Pharmacology 86 UniProtKB P37231 UniProt Accession PPARG_HUMAN PPAR-gamma >Peroxisome proliferator-activated receptor gamma MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSF DIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKT QLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNC RIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLR ALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQE QSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLAS LMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVII LSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL LQVIKKTETDMSLHPLLQEIYKDLY >1518 bp ATGGGTGAAACTCTGGGAGATTCTCCTATTGACCCAGAAAGCGATTCCTTCACTGATACA CTGTCTGCAAACATATCACAAGAAATGACCATGGTTGACACAGAGATGCCATTCTGGCCC ACCAACTTTGGGATCAGCTCCGTGGATCTCTCCGTAATGGAAGACCACTCCCACTCCTTT GATATCAAGCCCTTCACTACTGTTGACTTCTCCAGCATTTCTACTCCACATTACGAAGAC ATTCCATTCACAAGAACAGATCCAGTGGTTGCAGATTACAAGTATGACCTGAAACTTCAA GAGTACCAAAGTGCAATCAAAGTGGAGCCTGCATCTCCACCTTATTATTCTGAGAAGACT CAGCTCTACAATAAGCCTCATGAAGAGCCTTCCAACTCCCTCATGGCAATTGAATGTCGT GTCTGTGGAGATAAAGCTTCTGGATTTCACTATGGAGTTCATGCTTGTGAAGGATGCAAG GGTTTCTTCCGGAGAACAATCAGATTGAAGCTTATCTATGACAGATGTGATCTTAACTGT CGGATCCACAAAAAAAGTAGAAATAAATGTCAGTACTGTCGGTTTCAGAAATGCCTTGCA GTGGGGATGTCTCATAATGCCATCAGGTTTGGGCGGATGCCACAGGCCGAGAAGGAGAAG CTGTTGGCGGAGATCTCCAGTGATATCGACCAGCTGAATCCAGAGTCCGCTGACCTCCGG GCCCTGGCAAAACATTTGTATGACTCATACATAAAGTCCTTCCCGCTGACCAAAGCAAAG GCGAGGGCGATCTTGACAGGAAAGACAACAGACAAATCACCATTCGTTATCTATGACATG AATTCCTTAATGATGGGAGAAGATAAAATCAAGTTCAAACACATCACCCCCCTGCAGGAG CAGAGCAAAGAGGTGGCCATCCGCATCTTTCAGGGCTGCCAGTTTCGCTCCGTGGAGGCT GTGCAGGAGATCACAGAGTATGCCAAAAGCATTCCTGGTTTTGTAAATCTTGACTTGAAC GACCAAGTAACTCTCCTCAAATATGGAGTCCACGAGATCATTTACACAATGCTGGCCTCC TTGATGAATAAAGATGGGGTTCTCATATCCGAGGGCCAAGGCTTCATGACAAGGGAGTTT CTAAAGAGCCTGCGAAAGCCTTTTGGTGACTTTATGGAGCCCAAGTTTGAGTTTGCTGTG AAGTTCAATGCACTGGAATTAGATGACAGCGACTTGGCAATATTTATTGCTGTCATTATT CTCAGTGGAGACCGCCCAGGTTTGCTGAATGTGAAGCCCATTGAAGACATTCAAGACAAC CTGCTACAAGCCCTGGAGCTCCAGCTGAAGCTGAACCACCCTGAGTCCTCACAGCTGTTT GCCAAGCTGCTCCAGAAAATGACAGACCTCAGACAGATTGTCACGGAACACGTGCAGCTA CTGCAGGTGATCAAGAAGACGGAGACAGACATGAGTCTTCACCCGCTCCTGCAGGAGATC TACAAGGACTTGTACTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL	" experimental This compound belongs to the purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Purines and Purine Derivatives Organic Compounds Heterocyclic Compounds Imidazopyrimidines Purines and Purine Derivatives Chlorobenzenes Anilines Aminopyrimidines and Derivatives Primary Aromatic Amines Aryl Chlorides N-substituted Imidazoles 1,2-Aminoalcohols Secondary Amines Primary Alcohols Polyamines Organochlorides chlorobenzene aminopyrimidine aniline aryl chloride primary aromatic amine aryl halide pyrimidine n-substituted imidazole benzene imidazole azole 1,2-aminoalcohol primary alcohol secondary amine polyamine amine organochloride primary amine organohalogen alcohol organonitrogen compound logP 3.11 ALOGPS logS -3.7 ALOGPS Water Solubility 8.22e-02 g/l ALOGPS logP 3.28 ChemAxon IUPAC Name (2S)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol ChemAxon Traditional IUPAC Name (2S)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-isopropylpurin-2-yl}amino)-3-methylbutan-1-ol ChemAxon Molecular Weight 403.909 ChemAxon Monoisotopic Weight 403.188736196 ChemAxon SMILES [H][C@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC(Cl)=CC(N)=C2)=N1)C(C)C ChemAxon Molecular Formula C19H26ClN7O ChemAxon InChI InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1 ChemAxon InChIKey InChIKey=RAMROQQYRRQPDL-OAHLLOKOSA-N ChemAxon Polar Surface Area (PSA) 113.91 ChemAxon Refractivity 113.8 ChemAxon Polarizability 43.58 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 13.99 ChemAxon pKa (strongest basic) 4.47 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 6914609 PubChem Substance 99443850 ChemSpider 5290490 PDB AP9 BE0002212 Cyclin-dependent kinase 6 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 6 Probably involved in the control of the cell cycle. Interacts with D-type G1 cyclins CDK6 7q21-q22 None 6.43 36939.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1777 GenAtlas CDK6 GeneCards CDK6 GenBank Gene Database X66365 GenBank Protein Database 36623 UniProtKB Q00534 UniProt Accession CDK6_HUMAN EC 2.7.11.22 Serine/threonine- protein kinase PLSTIRE >Cell division protein kinase 6 MEKDGLCRADQQYECVAEIGEGAYGKVFKARDLKNGGRFVALKRVRVQTGEEGMPLSTIR EVAVLRHLETFEHPNVVRLFDVCTVSRTDRETKLTLVFEHVDQDLTTYLDKVPEPGVPTE TIKDMMFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLARIYSFQMALTSVV VTLWYRAPEVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLPGE EDWPRDVALPRQAFHSKSAQPIEKFVTDIDELGKDLLLKCLTFNPAKRISAYSALSHPYF QDLERCKENLDSHLPPSQNTSELNTA >981 bp ATGGAGAAGGACGGCCTGTGCCGCGCTGACCAGCAGTACGAATGCGTGGCGGAGATCGGG GAGGGCGCCTATGGGAAGGTGTTCAAGGCCCGCGACTTGAAGAACGGAGGCCGTTTCGTG GCGTTGAAGCGCGTGCGGGTGCAGACCGGCGAGGAGGGCATGCCGCTCTCCACCATCCGC GAGGTGGCGGTGCTGAGGCACCTGGAGACCTTCGAGCACCCCAACGTGGTCAGGTTGTTT GATGTGTGCACAGTGTCACGAACAGACAGAGAAACCAAACTAACTTTAGTGTTTGAACAT GTCGATCAAGACTTGACCACTTACTTGGATAAAGTTCCAGAGCCTGGAGTGCCCACTGAA ACCATAAAGGATATGATGTTTCAGCTTCTCCGAGGTCTGGACTTTCTTCATTCACACCGA GTAGTGCATCGCGATCTAAAACCACAGAACATTCTGGTGACCAGCAGCGGACAAATAAAA CTCGCTGACTTCGGCCTTGCCCGCATCTATAGTTTCCAGATGGCTCTAACCTCAGTGGTC GTCACGCTGTGGTACAGAGCACCCGAAGTCTTGCTCCAGTCCAGCTACGCCACCCCCGTG GATCTCTGGAGTGTTGGCTGCATATTTGCAGAAATGTTTCGTAGAAAGCCTCTTTTTCGT GGAAGTTCAGATGTTGATCAACTAGGAAAAATCTTGGACGTGATTGGACTCCCAGGAGAA GAAGACTGGCCTAGAGATGTTGCCCTTCCCAGGCAGGCTTTTCATTCAAAATCTGCCCAA CCAATTGAGAAGTTTGTAACAGATATCGATGAACTAGGCAAAGACCTACTTCTGAAGTGT TTGACATTTAACCCAGCCAAAAGAATATCTGCCTACAGTGCCCTGTCTCACCCATACTTC CAGGACCTGGAAAGGTGCAAAGAAAACCTGGATTCCCACCTGCCGCCCAGCCAGAACACC TCGGAGCTGAATACAGCCTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003838 Cyclin homolog SaHV-2 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin homolog Involved in cell cycle May be highly relevant to the process of cellular transformation and rapid T-cell proliferation effected by HVS during latent infections of T-cells in susceptible hosts 72 None 5.15 28637.1 SaHV-2 GeneCards 72 GenBank Gene Database S76368 GenBank Protein Database 243355 UniProtKB Q01043 UniProt Accession CGH2_SHV21 V-cyclin >Cyclin homolog MADSPNRLNRAKIDSTTMKDPRVLNNLKLRELLLPKFTSLWEIQTEVTVDNRTILLTWMH LLCESFELDKSVFPLSVSILDRYLCKKQGTKKTLQKIGAACVLIGSKIRTVKPMTVSKLT YLSCDCFTNLELINQEKDILEALKWDTEAVLATDFLIPLCNALKIPEDLWPQLYEAASTT ICKALIQPNIALLSPGLICAGGLLTTIETDNTNCRPWTCYLEDLSSILNFSTNTVRTVKD QVSEAFSLYDLEIL >966 bp ATGGAGGTCAAGCTGGACTTCAGTAGTGAAGACTTTAGCAACTATTCTTACAATTATAGT GGAGACATATATTATGGAGATGTAGCGCCGTGTGTAGTGAACTTTTTAATTTCAGAGAGT GCACTAGCATTCATATATGTGTTGATGTTTTTATGCAATGCAATTGGGAATTCTCTTGTA CTGAGGACTTTTCTAAAGTATAGAGCTCAAGCTCAAAGTTTTGACTACTTGATGATGGGA TTTTGTCTCAACAGCTTGTTCTTAGCTGGGTATCTGCTAATGAGACTTTTGCGCATGTTT GAAATTTTTATGAATACTGAGCTGTGTAAGCTGGAAGCTTTTTTCTTAAATCTCAGCATT TATTGGTCTCCTTTCATATTAGTTTTTATTAGTGTCTTGCGTTGTCTGCTAATATTTTGT GCTACTAGACTGTGGGTGAAAAAGACTCTTATTGGGCAAGTATTTCTGTGCTGTTCATTT GTATTAGCCTGCTTTGGAGCACTTCCTCATGTGATGGTGACATCATATTATGAACCATCT TCTTGCATAGAGGAGGATGGTGTGTTGACTGAGCAGCTACGCACAAAGCTAAACACTTTT CACACATGGTATAGCTTTGCAGGACCCCTCTTTATTACTGTAATATGCTATAGTATGTCA TGTTATAAGTTATTCAAGACAAAGCTGTCTAAAAGAGCAGAGGTAGTCACGATAATTACA ATGACAACACTGCTATTCATAGTGTTTTGTATACCATACTATATTATGGAAAGCATTGAT ACTTTGTTGCGTGTTGGTGTAATAGAAGAGACATGTGCAAAGAGATCTGCTATAGTGTAT GGAATTCAATGTACATATATGCTGTTGGTACTATATTATTGTATGTTACCTCTGATGTTT GCTATGTTTGGAAGTCTCTTTAGGCAGCGCATGGCTGCATGGTGTAAAACTATTTGTCAC TGTTAG PF00134 Cyclin_N PF09241 Herp-Cyclin process regulation of biological process process regulation of physiological process process regulation of cellular physiological process process regulation of cell cycle process regulation of progression through cell cycle "
drug:(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE	" experimental This compound belongs to the oxadiazoles. These are organic compounds containing an oxadiazole ring, which is a five-member aromatic heterocycle with two nitrogen atoms, an oxygen atom, and a carbon atom. Oxadiazoles Organic Compounds Heterocyclic Compounds Azoles Oxadiazoles Ketones Polyamines Enolates Monoalkylamines ketone enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound carbonyl group logP 0.81 ALOGPS logS -2 ALOGPS Water Solubility 2.18e+00 g/l ALOGPS logP 0.46 ChemAxon IUPAC Name (2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one ChemAxon Traditional IUPAC Name ala-tboda ChemAxon Molecular Weight 197.2343 ChemAxon Monoisotopic Weight 197.116426739 ChemAxon SMILES [H][C@@](C)(N)C(=O)C1=NN=C(O1)C(C)(C)C ChemAxon Molecular Formula C9H15N3O2 ChemAxon InChI InChI=1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1 ChemAxon InChIKey InChIKey=PVDZDTVFUVTTDU-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 82.01 ChemAxon Refractivity 52.86 ChemAxon Polarizability 21.03 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 15.23 ChemAxon pKa (strongest basic) 7.04 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 40893 PubChem Compound 6852125 PubChem Substance 99443862 ChemSpider 5254582 PDB ATX BE0001982 Proline iminopeptidase Serratia marcescens # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proline iminopeptidase Involved in hydrolase activity Specifically catalyzes the removal of N-terminal proline residues from peptides pip Cytoplasm None 6.23 36084.0 Serratia marcescens GenBank Gene Database D87897 GenBank Protein Database 2605615 UniProtKB O32449 UniProt Accession PIP_SERMA EC 3.4.11.5 PAP PIP Prolyl aminopeptidase >Proline iminopeptidase MEQLRGLYPPLAAYDSGWLDTGDGHRIYWELSGNPNGKPAVFIHGGPGGGISPHHRQLFD PERYKVLLFDQRGCGRSRPHASLDNNTTWHLVADIERLREMAGVEQWLVFGGSWGSTLAL AYAQTHPERVSEMVLRGIFTLRKQRLHWYYQDGASRFFPEKWERVLSILSDDERKDVIAA YRQRLTSADPQVQLEAAKLWSVWEGETVTLLPSRESASFGEDDFALAFARIENHYFTHLG FLESDDQLLRNVPLIRHIPAVIVHGRYDMACQVQNAWDLAKAWPEAELHIVEGAGHSYDE PGILHQLMIATDRFAGK >954 bp ATGGAACAATTACGAGGTTTGTACCCGCCGTTAGCGGCATACGACAGCGGTTGGCTGGAT ACTGGGGATGGCCACCGGATCTACTGGGAGCTGAGCGGTAACCCGAACGGTAAACCGGCG GTATTCATTCACGGCGGGCCGGGCGGCGGCATCTCCCCGCATCATCGTCAGCTGTTCGAT CCCGAACGCTACAAGGTGCTGCTGTTCGATCAGCGCGGTTGCGGCCGCTCCCGTCCGCAT GCCAGCCTGGACAACAACACCACCTGGCATTTGGTGGCCGATATCGAGCGGCTGCGCGAA ATGGCCGGCGTCGAGCAGTGGCTGGTGTTCGGCGGTTCCTGGGGATCGACGCTGGCGCTC GCCTATGCGCAGACCCACCCGGAGCGCGTCAGTGAAATGGTGCTGCGCGGCATCTTCACC CTGCGCAAGCAGAGGCTGCATTGGTATTACCAGGACGGCGCTTCGCGCTTCTTCCCGGAA AAATGGGAGCGCGTGCTGTCCATCCTCTCGGATGACGAGCGTAAAGACGTGATCGCCGCC TACCGGCAGCGGCTGACCTCGGCCGATCCGCAGGTGCAGCTTGAAGCGGCCAAACTGTGG AGCGTGTGGGAAGGGGAGACGGTCACGCTGCTGCCGAGCCGCGAATCCGCTTCGTTCGGC GAGGATGATTTCGCGCTGGCGTTCGCCCGCATTGAAAACCACTACTTCACCCATCTGGGC TTCCTGGAAAGCGACGACCAACTGCTGCGCAACGTGCCGCTGATCCGCCATATTCCGGCG GTGATCGTCCACGGCCGCTATGACATGGCCTGCCAGGTGCAGAACGCCTGGGACCTGGCC AAGGCCTGGCCGGAGGCGGAGCTGCATATCGTGGAAGGGGCGGGGCATTCGTATGATGAG CCGGGCATTTTGCACCAGCTGATGATCGCCACCGACCGGTTTGCCGGCAAATGA PF00561 Abhydrolase_1 component cell component intracellular component cytoplasm function prolyl aminopeptidase activity function peptidase activity function catalytic activity function exopeptidase activity function hydrolase activity function aminopeptidase activity process macromolecule metabolism process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process aromatic compound metabolism process cellular metabolism "
drug:(2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL	" experimental This compound belongs to the thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. Thiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Thioethers Carbonyl Hydrates Polyamines Monoalkylamines carbonyl hydrate polyamine thioether amine primary amine primary aliphatic amine organonitrogen compound logP -0.17 ALOGPS logS -1.8 ALOGPS Water Solubility 4.12e+00 g/l ALOGPS logP -0.081 ChemAxon IUPAC Name (2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol ChemAxon Traditional IUPAC Name (2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol ChemAxon Molecular Weight 234.339 ChemAxon Monoisotopic Weight 234.049669082 ChemAxon SMILES [H][C@](N)(CCSC)C(O)(O)C1=NC=CS1 ChemAxon Molecular Formula C8H14N2O2S2 ChemAxon InChI InChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1 ChemAxon InChIKey InChIKey=NPPGNJAWTLSRQG-LURJTMIESA-N ChemAxon Polar Surface Area (PSA) 79.37 ChemAxon Refractivity 58.15 ChemAxon Polarizability 23.54 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.06 ChemAxon pKa (strongest basic) 9.84 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288721 PubChem Substance 99444631 ChemSpider 4450821 PDB M3C BE0004187 Methionine aminopeptidase Staphylococcus aureus (strain Mu50 / ATCC 700699) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Methionine aminopeptidase Translation, ribosomal structure and biogenesis Removes the amino-terminal methionine from nascent proteins map Cytoplasmic None 4.94 27502.1 Staphylococcus aureus (strain Mu50 / ATCC 700699) GeneCards map GenBank Gene Database BA000017 GenBank Protein Database 14245768 UniProtKB P0A078 UniProt Accession MAP1_STAAM MAP Peptidase M >Methionine aminopeptidase MIVKTEEELQALKEIGYICAKVRNTMQAATKPGITTKELDNIAKELFEEYGAISAPIHDE NFPGQTCISVNEEVAHGIPSKRVIREGDLVNIDVSALKNGYYADTGISFVVGESDDPMKQ KVCDVATMAFENAIAKVKPGTKLSNIGKAVHNTARQNDLKVIKNLTGHGVGLSLHEAPAH VLNYFDPKDKTLLTEGMVLAIEPFISSNASFVTEGKNEWAFETSDKSFVAQIEHTVIVTK DGPILTTKIEEE >1362 bp ATGTCGGAAAAAGAAATTTGGGAAAAAGTGCTTGAAATTGCTCAAGAAAAATTATCAGCT GTAAGTTACTCAACTTTCCTAAAAGATACTGAGCTTTACACGATTAAAGATGGTGAAGCT ATCGTATTATCGAGTATTCCTTTTAATGCAAATTGGTTAAATCAACAATATGCTGAAATT ATCCAAGCAATCTTATTTGATGTTGTAGGCTATGAAGTTAAACCTCACTTTATTACTACT GAAGAATTAGCAAATTATAGTAATAATGAAACTGCTACTCCAAAAGAAACAACAAAACCT TCTACTGAAACAACTGAGGATAATCATGTGCTTGGTAGAGAGCAATTCAATGCCCATAAC ACATTTGACACTTTTGTAATCGGACCTGGTAACCGCTTTCCACATGCAGCAAGTTTAGCT GTAGCCGAAGCACCAGCCAAAGCGTACAATCCATTATTTATCTATGGAGGGGTTGGTTTA GGAAAAACCCATTTAATGCATGCCATTGGTCATCATGTTTTAGATAATAATCCAGATGCC AAAGTGATTTACACATCAAGTGAAAAATTCACAAATGAATTTATTAAATCAATTCGTGAT AACGAAGGTGAAGCTTTCAGAGAAAGATATCGTAATATCGACGTCTTATTAATCGATGAT ATTCAGTTCATACAAAATAAAGTACAAACACAAGAAGAATTTTTCTATACTTTTAATGAA TTGCATCAGAATAACAAGCAAATAGTTATTTCGAGTGATCGACCACCAAAGGAAATTGCA CAATTAGAAGACCGATTACGTTCACGCTTTGAATGGGGGCTAATTGTTGATATTACGCCA CCAGATTATGAAACTCGAATGGCAATTTTGCAGAAGAAAATTGAAGAAGAAAAATTAGAT ATTCCACCAGAAGCTTTAAATTATATAGCAAATCAAATTCAATCTAATATTCGTGAATTA GAAGGTGCATTAACACGTTTACTTGCATATTCACAATTATTAGGAAAACCAATTACAACT GAATTAACTGCTGAAGCTTTAAAAGATATCATTCAAGCACCAAAATCTAAAAAGATTACC ATCCAAGATATTCAAAAAATTGTAGGCCAGTACTATAATGTTAGGATTGAAGATTTCAGT GCAAAAAAACGTACAAAGTCAATTGCATATCCGCGTCAAATAGCTATGTACTTGTCTAGA GAGCTTACAGATTTCTCATTACCTAAAATTGGTGAAGAATTTGGTGGGCGTGATCATACG ACCGTCATTCATGCTCATGAAAAAATATCTAAAGATTTAAAAGAAGATCCTATTTTTAAA CAAGAAGTAGAGAATCTTGAAAAAGAAATAAGAAATGTATAA PF00557 Peptidase_M24 function methionyl aminopeptidase activity function hydrolase activity function peptidase activity function metallopeptidase activity function exopeptidase activity function metalloexopeptidase activity function catalytic activity function aminopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID	" experimental This compound belongs to the n-substituted phenoxazines. These are phenoxyazines where the nitrogen atom is linked to an atom other than the hydrogen atom. N-substituted Phenoxazines Organic Compounds Heterocyclic Compounds Benzoxazines Phenoxazines Tyrosols and Derivatives Phenylpyruvic Acid Derivatives Phenylpropanoic Acids Diarylethers Phenol Ethers Alkyl Aryl Ethers Tertiary Amines Polyamines Carboxylic Acids Enolates tyrosol derivative phenylpyruvate 3-phenylpropanoic-acid diaryl ether phenol ether alkyl aryl ether benzene tertiary amine polyamine enolate carboxylic acid derivative ether carboxylic acid organonitrogen compound amine logP 4.77 ALOGPS logS -4.6 ALOGPS Water Solubility 9.85e-03 g/l ALOGPS logP 5.02 ChemAxon IUPAC Name (2S)-2-ethoxy-3-{4-[2-(10H-phenoxazin-10-yl)ethoxy]phenyl}propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-ethoxy-3-{4-[2-(phenoxazin-10-yl)ethoxy]phenyl}propanoic acid ChemAxon Molecular Weight 419.4697 ChemAxon Monoisotopic Weight 419.173272915 ChemAxon SMILES [H][C@@](CC1=CC=C(OCCN2C3=C(OC4=C2C=CC=C4)C=CC=C3)C=C1)(OCC)C(O)=O ChemAxon Molecular Formula C25H25NO5 ChemAxon InChI InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1 ChemAxon InChIKey InChIKey=WMUIIGVAWPWQAW-DEOSSOPVSA-N ChemAxon Polar Surface Area (PSA) 68.23 ChemAxon Refractivity 117.08 ChemAxon Polarizability 44.68 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.73 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 447458 PubChem Substance 99444146 ChemSpider 394558 PDB DRF BE0000215 Peroxisome proliferator-activated receptor gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor gamma Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis PPARG 3p25 Nucleus None 5.77 57621.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9236 GenAtlas PPARG GeneCards PPARG GenBank Gene Database U79012 GenBank Protein Database 1711117 IUPHAR 595 Guide to Pharmacology 86 UniProtKB P37231 UniProt Accession PPARG_HUMAN PPAR-gamma >Peroxisome proliferator-activated receptor gamma MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSF DIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKT QLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNC RIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLR ALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQE QSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLAS LMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVII LSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL LQVIKKTETDMSLHPLLQEIYKDLY >1518 bp ATGGGTGAAACTCTGGGAGATTCTCCTATTGACCCAGAAAGCGATTCCTTCACTGATACA CTGTCTGCAAACATATCACAAGAAATGACCATGGTTGACACAGAGATGCCATTCTGGCCC ACCAACTTTGGGATCAGCTCCGTGGATCTCTCCGTAATGGAAGACCACTCCCACTCCTTT GATATCAAGCCCTTCACTACTGTTGACTTCTCCAGCATTTCTACTCCACATTACGAAGAC ATTCCATTCACAAGAACAGATCCAGTGGTTGCAGATTACAAGTATGACCTGAAACTTCAA GAGTACCAAAGTGCAATCAAAGTGGAGCCTGCATCTCCACCTTATTATTCTGAGAAGACT CAGCTCTACAATAAGCCTCATGAAGAGCCTTCCAACTCCCTCATGGCAATTGAATGTCGT GTCTGTGGAGATAAAGCTTCTGGATTTCACTATGGAGTTCATGCTTGTGAAGGATGCAAG GGTTTCTTCCGGAGAACAATCAGATTGAAGCTTATCTATGACAGATGTGATCTTAACTGT CGGATCCACAAAAAAAGTAGAAATAAATGTCAGTACTGTCGGTTTCAGAAATGCCTTGCA GTGGGGATGTCTCATAATGCCATCAGGTTTGGGCGGATGCCACAGGCCGAGAAGGAGAAG CTGTTGGCGGAGATCTCCAGTGATATCGACCAGCTGAATCCAGAGTCCGCTGACCTCCGG GCCCTGGCAAAACATTTGTATGACTCATACATAAAGTCCTTCCCGCTGACCAAAGCAAAG GCGAGGGCGATCTTGACAGGAAAGACAACAGACAAATCACCATTCGTTATCTATGACATG AATTCCTTAATGATGGGAGAAGATAAAATCAAGTTCAAACACATCACCCCCCTGCAGGAG CAGAGCAAAGAGGTGGCCATCCGCATCTTTCAGGGCTGCCAGTTTCGCTCCGTGGAGGCT GTGCAGGAGATCACAGAGTATGCCAAAAGCATTCCTGGTTTTGTAAATCTTGACTTGAAC GACCAAGTAACTCTCCTCAAATATGGAGTCCACGAGATCATTTACACAATGCTGGCCTCC TTGATGAATAAAGATGGGGTTCTCATATCCGAGGGCCAAGGCTTCATGACAAGGGAGTTT CTAAAGAGCCTGCGAAAGCCTTTTGGTGACTTTATGGAGCCCAAGTTTGAGTTTGCTGTG AAGTTCAATGCACTGGAATTAGATGACAGCGACTTGGCAATATTTATTGCTGTCATTATT CTCAGTGGAGACCGCCCAGGTTTGCTGAATGTGAAGCCCATTGAAGACATTCAAGACAAC CTGCTACAAGCCCTGGAGCTCCAGCTGAAGCTGAACCACCCTGAGTCCTCACAGCTGTTT GCCAAGCTGCTCCAGAAAATGACAGACCTCAGACAGATTGTCACGGAACACGTGCAGCTA CTGCAGGTGATCAAGAAGACGGAGACAGACATGAGTCTTCACCCGCTCCTGCAGGAGATC TACAAGGACTTGTACTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID	" experimental This compound belongs to the benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Benzopyrans Organic Compounds Heterocyclic Compounds Benzopyrans Alkyl Aryl Ethers Alpha Hydroxy Acids and Derivatives Benzene and Substituted Derivatives Hemiacetals Carboxylic Acids Enolates Polyamines alkyl aryl ether hydroxy acid benzene alpha-hydroxy acid hemiacetal enolate carboxylic acid carboxylic acid derivative polyamine ether logP 0.92 ALOGPS logS -1.3 ALOGPS Water Solubility 8.80e+00 g/l ALOGPS logP 1.83 ChemAxon IUPAC Name (2S)-2-hydroxy-2H-chromene-2-carboxylic acid ChemAxon Traditional IUPAC Name (2S)-2-hydroxychromene-2-carboxylic acid ChemAxon Molecular Weight 192.1681 ChemAxon Monoisotopic Weight 192.042258744 ChemAxon SMILES OC(=O)[C@@]1(O)OC2=CC=CC=C2C=C1 ChemAxon Molecular Formula C10H8O4 ChemAxon InChI InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/t10-/m0/s1 ChemAxon InChIKey InChIKey=LGYIZQLNYONEFJ-JTQLQIEISA-N ChemAxon Polar Surface Area (PSA) 66.76 ChemAxon Refractivity 48.77 ChemAxon Polarizability 18.05 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.85 ChemAxon pKa (strongest basic) -5.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16122570 PubChem Substance 99443423 ChemSpider 17279488 PDB 2C2 BE0003759 2-hydroxychromene-2-carboxylate isomerase Pseudomonas putida # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 2-hydroxychromene-2-carboxylate isomerase Involved in isomerase activity Catalyzes the isomerization of 2-hydroxychromene-2- carboxylate (HCCA) to trans-O-hydroxybenzylidenepyruvate (THBPA). The reaction is reversible nahD None 5.3 23061.0 Pseudomonas putida GeneCards nahD GenBank Gene Database U09057 GenBank Protein Database 483791 UniProtKB Q51948 UniProt Accession NAHD_PSEPU HCCA isomerase >2-hydroxychromene-2-carboxylate isomerase MIVDFYFDFLSPFSYLANQRLSKLAQDYGLTIRYNAIDLARVKIAIGNVGPSNRDLKVKL DYLKVDLQRWAQLYGIPLVFPANYNSRRMNIGFYYSGAEAQAAAYVNVVFNAVWGEGIAP DLESLPALVSEKLGWDRSAFEHFLSSNAATERYDEQTHAAIERKVFGVPTMFLGDEMWWG NDRLFMLESAMGRLCRQNADLSS >996 bp ATGTTGAATAAAGTTATTAAAACCACGCGTCTTACCGCTGAAGATATCAACGGTGCCTGG ACTATAATGCCCACACCGTCGACGCCTGATGCTTCTGATTGGCGCAGCACTAACACTGTG GACTTAGACGAGACTGCCCGCATAGTTGAAGAGCTGATTGCAGCTGGTGTCAACGGTATT TTAAGTATGGGTACTTTTGGTGAGTGCGCCACGTTGACCTGGGAGGAGAAACGTGATTAT GTTTCGACGGTTGTCGAGACCATTCGTGGTCGTGTGCCTTATTTCTGTGGCACGACGGCC CTGAATACCCGAGAAGTCATCCGCCAGACCCGAGAGCTTATCGATATTGGCGCTAACGGC ACCATGCTAGGCGTGCCGATGTGGGTGAAGATGGACCTGCCCACAGCGGTCCAGTTCTAT CGTGATGTTGCAGGCGCGGTACCGGAGGCTGCCATTGCGATTTACGCCAACCCCGAAGCA TTCAAATTCGACTTCCCTCGCCCATTTTGGGCAGAGATGTCCAAAATTCCTCAGGTAGTG ACTGCCAAGTATCTAGGCATCGGAATGCTTGACTTGGACCTGAAATTGGCGCCTAACATC CGCTTCCTTCCACACGAGGACGACTATTACGCGGCCGCACGCATCAATCCCGAGCGCATA ACCGCGTTCTGGTCAAGCGGGGCCATGTGCGGCCCGGCTACCGCTATCATGTTGCGTGAT GAAGTGGAGCGGGCCAAGAGTACCGGTGACTGGATCAAGGCCAAAGCCATCTCCGATGAT ATGCGTGCAGCCGATTCGACATTGTTTCCGCGTGGCGACTTTTCGGAGTTCTCGAAGTAT AACATCGGGCTTGAAAAGGCACGGATGGACGCGGCTGGTTGGCTCAAGGCTGGTCCCTGC CGTCCTCCCTACAATCTTGTTCCAGAAGATTACCTCGTTGGTGCACAGAAATCAGGCAAG GCGTGGGCCGCGCTGCACGCTAAATACAGTAAATAA PF01323 DSBA component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function disulfide oxidoreductase activity function protein disulfide oxidoreductase activity function catalytic activity function oxidoreductase activity "
drug:(2S)-2-HYDROXYOCTANOIC ACID	" experimental This compound belongs to the medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Medium-chain Hydroxy Acids and Derivatives Organic Compounds Organic Acids and Derivatives Hydroxy Acids and Derivatives Medium-chain Hydroxy Acids and Derivatives Fatty Alcohols Alpha Hydroxy Acids and Derivatives Fatty Acids and Conjugates Secondary Alcohols Enolates Polyamines Carboxylic Acids Aldehydes alpha-hydroxy acid secondary alcohol polyamine enolate carboxylic acid carboxylic acid derivative alcohol aldehyde logP 1.8 ALOGPS logS -1.2 ALOGPS Water Solubility 1.12e+01 g/l ALOGPS logP 1.83 ChemAxon IUPAC Name (2S)-2-hydroxyoctanoic acid ChemAxon Traditional IUPAC Name (2S)-2-hydroxyoctanoic acid ChemAxon Molecular Weight 160.2108 ChemAxon Monoisotopic Weight 160.109944378 ChemAxon SMILES [H][C@](O)(CCCCCC)C(O)=O ChemAxon Molecular Formula C8H16O3 ChemAxon InChI InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1 ChemAxon InChIKey InChIKey=JKRDADVRIYVCCY-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 57.53 ChemAxon Refractivity 41.77 ChemAxon Polarizability 18.19 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.42 ChemAxon pKa (strongest basic) -3.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6995013 PubChem Substance 99444378 ChemSpider 5362983 PDB HOC BE0003766 Hydroxyacid oxidase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Hydroxyacid oxidase 1 Energy production and conversion Has 2-hydroxyacid oxidase activity. Most active on the 2-carbon substrate glycolate, but is also active on 2-hydroxy fatty acids HAO1 20p12 Peroxisome None 8.29 40923.9 Human HUGO Gene Nomenclature Committee (HGNC) GNC:4809 GeneCards HAO1 GenBank Gene Database AF244134 GenBank Protein Database 7530485 UniProtKB Q9UJM8 UniProt Accession HAOX1_HUMAN Glycolate oxidase GOX HAOX1 >Hydroxyacid oxidase 1 MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAET DLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAE AGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQ LRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILR GDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDV LKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLV RKNPLAVSKI PF01070 FMN_dh function catalytic activity function nucleotide binding function FMN binding function oxidoreductase activity function binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process BE0003028 (S)-mandelate dehydrogenase Pseudomonas putida # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown (S)-mandelate dehydrogenase Involved in catalytic activity Reduction of L(+)-mandelate to benzoylformate mdlB None 8.22 43438.0 Pseudomonas putida GenBank Gene Database AY143338 UniProtKB P20932 UniProt Accession MDLB_PSEPU EC 1.-.-.- MDH S-mandelate dehydrogenase >L(+)-mandelate dehydrogenase MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRR SLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLAR QCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYS AKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLR DLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPV LIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIG CPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA >1182 bp TCATGCGTGTGTTCCTTTACCAATGAGGTGATCGACTGGAGCGGTGTTAGTCACTCCCTC GTTTTGGAGGTAATCAGGAGAAAGGGAGGTGATGTCAGGGCATCCAATCTGGGCAAGGGT GCGGTCGATATCCGCTTTTAGGAGGGTTAGCACCTCGTCAACACCCGTTTCACCTCGTGC TGCAAGGCCATACAAAGTTGCACGACCCAGGAGTACAGCCTCAGCACCTAGCGCAAGTGC TTTAACGATGTCCGAACCCCGTCGGAAGCCGCTATCGATAAGCACTGGTTTTCCAGTTTT CGCTACCGATTGAGCCAAAACTTCCATTGGCGATATCGCGCAATCGAGTTGGCGACCGCC GTGGTTTGATAGGATTACGCCGTCTGCACCTTCAGCGATGCACCGATCGGCGTCCTCAGC ACTGAGCAACCCCTTTACGAGGAGTTTGTGCGGCCAGAGGTCACGCAGCCATCTCAATGC CTCCCAGTTGAAACTGGCATCCATTTGGCGGCTCATCAATGCTGCCTGCATTTCTAAGCT AGACGTTTGACTGCTGACGAAATTGGCCAGTTGCGGCATGCCGTGTCGCACGAAGTCGAG CGACCAGCGCGGATGCAGGCATCCGTCCAGCACCACCTTTGCGGAGTAGCTCATTGGTAT CTTGAATCGGTTATGCAGGTCGCGCTCGCGATAGCCGTTAACCGCCACATCCGTAGTAAG CACCAGTGTCGTGTAACCAGTGTGCAGGGCTTTGAGCACCATCCCCTGCGCAATCTCTCG GTGGATCACATAGAGCTGGAACCACAGATCGCCATCACACTGACGTGCGAGGTCTTCAAT GGACATGTTGGAGGCGGTCGACAGCACGAACGGGATTCCGGCCTTGGTTGCTGCTCGAGC TAAAGCGAGATCCCCCTTAGGCCACAGCGCACCGTTCAGCCCAGTAGGCCCAATCAAGAG AGGCATCGACTGCCTCTTTCCAAGTACTTCCGCTTGGAGGCTGCGGCGGCTGACGTCTAC TAGCCGCTTCGGTTTGAATCGCCATTGCTGGAAGACGTCGCGGTTGTGTTTCACCCCGTA TTCGTCTTCAGCCCCACCTTCCAGATAGTCGTAGACCATCTTCGGCAAGCGCTTTTGCCG AAGCTTGCGATAGTCCTCAACGTTAAAGAGATTCTGGCTCAT PF01070 FMN_dh function binding function catalytic activity function nucleotide binding function FMN binding function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism "
drug:(2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Benzothiadiazoles Aminopyridines and Derivatives Thiadiazoles Sulfonamides Sulfonyls Secondary Carboxylic Acid Amides Carboxylic Acids Enolates Polyamines benzenesulfonamide 2,1,3-benzothiadiazole aminopyridine benzene pyridine sulfonyl sulfonamide thiadiazole sulfonic acid derivative azole carboxamide group secondary carboxylic acid amide carboxylic acid polyamine enolate amine organonitrogen compound logP 1.97 ALOGPS logS -4.3 ALOGPS Water Solubility 2.26e-02 g/l ALOGPS logP 2.58 ChemAxon IUPAC Name (2S)-2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-N-(pyridin-4-yl)acetamide ChemAxon Traditional IUPAC Name (2S)-2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-N-(pyridin-4-yl)acetamide ChemAxon Molecular Weight 425.484 ChemAxon Monoisotopic Weight 425.061630751 ChemAxon SMILES [H][C@@](NS(=O)(=O)C1=CC=CC2=NSN=C12)(C(=O)NC1=CC=NC=C1)C1=CC=CC=C1 ChemAxon Molecular Formula C19H15N5O3S2 ChemAxon InChI InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1 ChemAxon InChIKey InChIKey=ADRNPUSZBRQDBG-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 113.94 ChemAxon Refractivity 110.16 ChemAxon Polarizability 40.65 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 7.64 ChemAxon pKa (strongest basic) 5.62 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16214776 PubChem Substance 99444039 ChemSpider 17342443 PDB CM6 BE0001730 Lanosterol 14-alpha demethylase Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lanosterol 14-alpha demethylase Secondary metabolites biosynthesis, transport and catabolism Its precise biological substrate is not known. Catalyzes C14-demethylation of lanosterol, 24,25-dihydrolanosterol and obtusifoliol which is critical for ergosterol biosynthesis. It transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene- 3-beta-ol cyp51 Cytoplasm None 5.71 50878.0 Mycobacterium tuberculosis GenBank Gene Database BX842574 GenBank Protein Database 1550642 UniProtKB P0A512 UniProt Accession CP51_MYCTU CYPLI EC 1.14.13.70 Lanosterol 14-alpha demethylase P450-14DM P450-LIA1 Sterol 14- alpha demethylase >Cytochrome P450 51 MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVLLSGSHANE FFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQ VRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLA YVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPR FSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHA LRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFP DPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMA QPPESYRNDHSKMVVQLAQPACVRYRRRTGV >1356 bp TTAAACTCCCGTTCGCCGGCGGTAGCGCACGCAAGCGGGCTGGGCCAACTGCACCACCAT CTTCGAATGGTCGTTACGATAGCTTTCTGGCGGTTGCGCCATCTCAAACTCATACTCGCG CAACAACACCGAGAAGATCGCTTTGATCTGCATGATGGCGAACGCCGCCCCCACGCAACG ATGCCGGCCGGCGCCGAACGGAATCCACGTCCAGCGGTTGAGCAGATCTTCCTGGCGCGG CTGCTCGTATCGTGCTGGCACGAAGTCGTGGGGATCGGGGAAGTCTTCGGGGATCCGGTT GGAGATCGCCGGGGAGGCCGCCACCAGATCGCCCTCATGAATCCGGTGGCCTTGCACCTC GAACTCGCCCTTGGCCACTCGCATGAGGATGATCAGCGGAGGGTGCAGGCGCAGCGTCTC TTTCAGCACGTTTTCCAGCTGCGGAATCTGGCGCAGCGCATGGAAACTCACCGATCGGCC GTCGCCGTACAGCTCGTCGAGTTCGTCGATCACGGCCGCGTAGGCGTCGCGATGGCGCAT CAACTCGATCAGCGTCCACGAAGCCGTACCCGAGCTGGTGTGATGGCCGGCGAACATCAT CGAGATGAACATGCCGGTGATCTCGTCGGCCGAGAACCGGGGAGTGCCGGTCTCAGCCTT GACGGCGATGAGCACGTCGAGCATGTCACGGTCGCTCTTGTCGGTGGGTGGGTTGGCGAT CCGGCCGTTCATGATGTCCGCAACCAGTGCCACCAGACCATTGCGGGCTTCGTCGCGGCG ACGGAAGCTCTCGATCGGCAGATACGGGTCGACGTAGGCTAGTGGGTCGGTGCCGCGCTC CAACTCGTGATAGAGCTTGGCGAATCGCCCGTCGAGCTGGTCGCGGAACTTCTTGCCGAT CAGGCAGGCCGAGGAGGTGTAGATGGTCAGCTCGGCGAAGAAGTCCAGCAGATCGATCTC GCCGGCCTCACCCCAGTCGGCGATCATCCGTCGGACTTGATCTTCGATGGTGGCAGCGTG GCCCTTCATCTGCTCGCCGCGTAGCGCGGCATTGTGCAGCATCTCTTTACGCCGTTCCGG GCTGGCGTCGAACACCACGCCCTCGCCGAAGATCGGCGTCATGAACGGGTATGCCTTGGC CTGGTCCAGGTCGTCGTCGCCCGCCCGGAAGAAGAATTCGTTGGCGTGCGAGCCGGACAG CAGCACGACCTGCTTCCCGGCCAGCTGGAAGGTACCGACGTCTCCGCATTCGTCGCGGAC CCGTTGCATCAGCCCGATCGGATCGGTGCGGAACTCCTCGAGGTGGCCGTGTTCGTCGTG GCCACCCGAAACCCGGGGTAGTGCAACAGCGCTCAT PF00067 p450 function tetrapyrrole binding function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function binding process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport "
drug:(2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid	" experimental This compound belongs to the isoindolones. These are aromatic polycyclic compounds that an isolindole bearing a ketone. Isoindolones Organic Compounds Heterocyclic Compounds Isoindoles and Derivatives Isoindolines Alpha Amino Acids and Derivatives N-substituted Carboxylic Acid Imides Pyrrolidones Tertiary Carboxylic Acid Amides Tertiary Amines Lactams Polyamines Carboxylic Acids Enolates Isoindlines pyrrolidone carboxylic acid imide, n-substituted carboxylic acid imide tertiary carboxylic acid amide pyrrolidine carboxamide group tertiary amine lactam carboxylic acid derivative polyamine enolate carboxylic acid amine organonitrogen compound logP 0.56 ALOGPS logS -1.2 ALOGPS Water Solubility 1.34e+01 g/l ALOGPS logP 0.45 ChemAxon IUPAC Name (2S)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]propanoic acid ChemAxon Molecular Weight 237.2518 ChemAxon Monoisotopic Weight 237.100107973 ChemAxon SMILES [H][C@@](C)(N1C(=O)[C@@]2([H])[C@@]3([H])CC[C@]([H])(C3)[C@@]2([H])C1=O)C(O)=O ChemAxon Molecular Formula C12H15NO4 ChemAxon InChI InChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1 ChemAxon InChIKey InChIKey=REFMTLIXGKZVDF-VRGHQRLXSA-N ChemAxon Polar Surface Area (PSA) 74.68 ChemAxon Refractivity 57 ChemAxon Polarizability 23.11 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.72 ChemAxon pKa (strongest basic) -6.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 1933963 PubChem Substance 99444294 ChemSpider 1482883 PDB GF1 BE0002718 Beta-lactamase Escherichia coli # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Involved in beta-lactamase activity blaCTX-M-9a Cytoplasmic None 9.38 30952.0 Escherichia coli GenBank Gene Database AF252621 UniProtKB Q9L5C8 UniProt Accession Q9L5C8_ECOLX Beta-lactamase Betalactamase CTX-M-9 CTX-M-9 beta-lactamase >Beta-lactamase CTX-M-9a MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQ VLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTM TLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDP RDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGS GDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL >876 bp ATGGTGACAAAGAGAGTGCAACGGATGATGTTCGCGGCGGCGGCGTGCATTCCGCTGCTG CTGGGCAGCGCGCCGCTTTATGCGCAGACGAGTGCGGTGCAGCAAAAGCTGGCGGCGCTG GAGAAAAGCAGCGGAGGGCGGCTGGGCGTCGCGCTCATCGATACCGCAGATAATACGCAG GTGCTTTATCGCGGTGATGAACGCTTTCCAATGTGCAGTACCAGTAAAGTTATGGCGGCC GCGGCGGTGCTTAAGCAGAGTGAAACGCAAAAGCAGCTGCTTAATCAGCCTGTCGAGATC AAGCCTGCCGATCTGGTTAACTACAATCCGATTGCCGAAAAACACGTCAACGGCACAATG ACGCTGGCAGAGCTGAGCGCGGCCGCGTTGCAGTACAGCGACAATACCGCCATGAACAAA TTGATTGCCCAGCTCGGTGGCCCGGGAGGCGTGACGGCTTTTGCCCGCGCGATCGGCGAT GAGACGTTTCGTCTGGATCGCACTGAACCTACGCTGAATACCGCCATTCCCGGCGACCCG AGAGACACCACCACGCCGCGGGCGATGGCACAGACGTTGCGTCAGCTTACGCTGGGTCAT GCGCTGGGCGAAACCCAGCGGGCGCAGTTGGTGACGTGGCTCAAAGGCAATACGACCGGC GCAGCCAGCATTCGGGCCGGCTTACCGACGTCGTGGACTGCAGGTGATAAGACCGGCAGC GGCGACTACGGCACCACCAATGATATTGCGGTGATCTGGCCGCAGGGTCGTGCGCCGCTG GTTCTGGTGACCTATTTTACCCAGCCGCAACAGAACGCAGAGAGCCGCCGCGATGTGCTG GCTTCAGCGGCGAGAATCATCGCCGAAGGGCTGTAA PF00144 Beta-lactamase function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process BE0001358 Beta-lactamase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 9.07 41556.0 Escherichia coli (strain K12) GenBank Gene Database J01611 GenBank Protein Database 145267 UniProtKB P00811 UniProt Accession AMPC_ECOLI Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWG YADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVK PSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVK STIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSII NGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNY PNPARVDAAWQILNALQ >1134 bp ATGTTCAAAACGACGCTCTGCGCCTTATTAATTACCGCCTCTTGCTCCACATTTGCTGCC CCTCAACAAATCAACGATATTGTGCATCGCACAATTACCCCGCTTATAGAGCAACAAAAG ATCCCGGGTATGGCGGTGGCGGTAATTTATCAGGGTAAACCTTATTACTTTACCTGGGGC TATGCGGACATCGCCAAAAAGCAGCCCGTCACACAGCAAACGTTGTTTGAGTTAGGTTCG GTCAGCAAAACATTTACTGGCGTGCTTGGTGGCGACGCTATTGCTCGAGGGGAAATCAAG TTAAGCGATCCCACAACAAAATACTGGCCTGAACTTACCGCTAAACAGTGGAATGGGATC ACACTATTACATCTCGCAACCTACACTGCTGGCGGCCTGCCATTGCAGGTGCCGGATGAG GTGAAATCCTCAAGCGACTTGCTGCGCTTCTATCAAAACTGGCAGCCTGCATGGGCTCCA GGAACACAACGTCTGTATGCCAACTCCAGTATCGGTTTGTTCGGCGCACTGGCTGTGAAG CCGTCTGGTTTGAGTTTTGAGCAGGCGATGCAAACTCGTGTCTTCCAGCCACTCAAACTC AACCATACGTGGATTAATGTACCGCCCGCAGAAGAAAAGAATTACGCCTGGGGATATCGC GAAGGTAAGGCAGTGCATGTTTCGCCTGGGGCGTTAGATGCTGAAGCTTATGGTGTGAAG TCGACCATTGAAGATATGGCCCGCTGGGTGCAAAGCAATTTAAAACCCCTTGATATCAAT GAGAAAACGCTTCAACAAGGGATACAACTGGCACAATCTCGCTACTGGCAAACCGGCGAT ATGTATCAGGGCCTGGGCTGGGAAATGCTGGACTGGCCGGTAAATCCTGACAGCATCATT AACGGCAGTGACAATAAAATTGCACTGGCAGCACGCCCCGTAAAAGCGATTACGCCCCCA ACTCCTGCAGTACGCGCATCATGGGTACATAAAACAGGGGCGACCGGCGGATTTGGTAGC TATGTCGCGTTTATTCCAGAAAAAGAGCTGGGTATCGTGATGCTGGCAAACAAAAACTAT CCCAATCCAGCGAGAGTCGACGCCGCCTGGCAGATTCTTAACGCTCTACAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic "
drug:(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID	" experimental This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzenesulfonamides Phenylacetic Acid Derivatives Sulfonyls Sulfonamides Polyamines Enolates Carboxylic Acids Monoalkylamines sulfonyl sulfonamide sulfonic acid derivative carboxylic acid derivative enolate carboxylic acid polyamine amine primary aliphatic amine primary amine organonitrogen compound logP -0.63 ALOGPS logS -2.7 ALOGPS Water Solubility 9.39e-01 g/l ALOGPS logP 0.55 ChemAxon IUPAC Name (2S)-2-[3-(aminomethyl)phenyl]-3-{[(1R)-1-benzenesulfonamido-2-methylpropyl](hydroxy)phosphoryl}propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-[3-(aminomethyl)phenyl]-3-[(1R)-1-benzenesulfonamido-2-methylpropyl(hydroxy)phosphoryl]propanoic acid ChemAxon Molecular Weight 454.477 ChemAxon Monoisotopic Weight 454.132743808 ChemAxon SMILES [H][C@@](C[P@](O)(=O)[C@@]([H])(NS(=O)(=O)C1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC(CN)=CC=C1 ChemAxon Molecular Formula C20H27N2O6PS ChemAxon InChI InChI=1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1 ChemAxon InChIKey InChIKey=FNZHLCNFXRRIIC-RBUKOAKNSA-N ChemAxon Polar Surface Area (PSA) 146.79 ChemAxon Refractivity 114.47 ChemAxon Polarizability 45.38 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.51 ChemAxon pKa (strongest basic) 9.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23653508 PubChem Substance 99443392 PDB 235 BE0003257 Carboxypeptidase B Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carboxypeptidase B Involved in carboxypeptidase A activity Preferential release of a C-terminal lysine or arginine amino acid CPB1 3q24 Secreted protein None 6.59 47368.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2299 GenAtlas CPB1 GenBank Gene Database M81057 UniProtKB P15086 UniProt Accession CBPB1_HUMAN Carboxypeptidase B precursor EC 3.4.17.2 Pancreas-specific protein PASP >Carboxypeptidase B MLALLVLVTVALASAHHGGEHFEGEKVFRVNVEDENHINIIRELASTTQIDFWKPDSVTQ IKPHSTVDFRVKAEDTVTVENVLKQNELQYKVLISNLRNVVEAQFDSRVRATGHSYEKYN KWETIEAWTQQVATENPALISRSVIGTTFEGRAIYLLKVGKAGQNKPAIFMDCGFHAREW ISPAFCQWFVREAVRTYGREIQVTELLDKLDFYVLPVLNIDGYIYTWTKSRFWRKTRSTH TGSSCIGTDPNRNFDAGWCEIGASRNPCDETYCGPAAESEKETKALADFIRNKLSSIKAY LTIHSYSQMMIYPYSYAYKLGENNAELNALAKATVKELASLHGTKYTYGPGATTIYPAAG GSDDWAYDQGIRYSFTFELRDTGRYGFLLPESQIRATCEETFLAIKYVASYVLEHLY >1251 bp ATGTTGGCACTCTTGGTTCTGGTGACTGTGGCCCTGGCATCTGCTCATCATGGTGGTGAG CACTTTGAAGGCGAGAAGGTGTTCCGTGTTAACGTTGAAGATGAAAATCACATTAACATA ATCCGCGAGTTGGCCAGCACGACCCAGATTGACTTCTGGAAGCCAGATTCTGTCACACAA ATCAAACCTCACAGTACAGTTGACTTCCGTGTTAAAGCAGAAGATACTGTCACTGTGGAG AATGTTCTAAAGCAGAATGAACTACAATACAAGGTACTGATAAGCAACCTGAGAAATGTG GTGGAGGCTCAGTTTGATAGCCGGGTTCGTGCAACAGGACACAGTTATGAGAAGTACAAC AAGTGGGAAACGATAGAGGCTTGGACTCAACAAGTCGCCACTGAGAATCCAGCCCTCATC TCTCGCAGTGTTATCGGAACCACATTTGAGGGACGCGCTATTTACCTCCTGAAGGTTGGC AAAGCTGGACAAAATAAGCCTGCCATTTTCATGGACTGTGGTTTCCATGCCAGAGAGTGG ATTTCTCCTGCATTCTGCCAGTGGTTTGTAAGAGAGGCTGTTCGTACCTATGGACGTGAG ATCCAAGTGACAGAGCTTCTCGACAAGTTAGACTTTTATGTCCTGCCTGTGCTCAATATT GATGGCTACATCTACACCTGGACCAAGAGCCGATTTTGGAGAAAGACTCGCTCCACCCAT ACTGGATCTAGCATTGGCACAGACCCCAACAGAAATTTTGATGCTGGTTGGTGTGAAATT GGAGCCTCTCGAAACCCCTGTGATGAAACTTACTGTGGACCTGCCGCAGAGTCTGAAAAG GAGACCAAGGCCCTGGCTGATTTCATCCGCAACAAACTCTCTTCCATCAAGGCATATCTG ACAATCCACTCGTACTCCCAAATGATGATCTACCCTTACTCATATGCTTACAAACTCGGT GAGAACAATGCTGAGTTGAATGCCCTGGCTAAAGCTACTGTGAAAGAACTTGCCTCACTG CACGGCACCAAGTACACATATGGCCCGGGAGCTACAACAATCTATCCTGCTGCTGGGGGC TCTGACGACTGGGCTTATGACCAAGGAATCAGATATTCCTTCACCTTTGAACTTCGAGAT ACAGGCAGATATGGCTTTCTCCTTCCAGAATCCCAGATCCGGGCTACCTGCGAGGAGACC TTCCTGGCAATCAAGTATGTTGCCAGCTACGTCCTGGAACACCTGTACTAG PF00246 Peptidase_M14 PF02244 Propep_M14 function peptidase activity function exopeptidase activity function carboxypeptidase activity function metallocarboxypeptidase activity function catalytic activity function carboxypeptidase A activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Benzyloxycarbonyls Benzylethers Dicarboxylic Acids and Derivatives Carbamic Acids and Derivatives Ethers Polyamines Enolates Carboxylic Acids Monoalkylamines dicarboxylic acid derivative carbamic acid derivative polyamine ether carboxylic acid derivative carboxylic acid enolate primary amine primary aliphatic amine amine organonitrogen compound logP 0.01 ALOGPS logS -4.3 ALOGPS Water Solubility 2.27e-02 g/l ALOGPS logP 1.29 ChemAxon IUPAC Name (2S)-2-[3-(aminomethyl)phenyl]-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl}propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-[3-(aminomethyl)phenyl]-3-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl(hydroxy)phosphoryl]propanoic acid ChemAxon Molecular Weight 448.4492 ChemAxon Monoisotopic Weight 448.176323182 ChemAxon SMILES [H][C@@](C[P@](O)(=O)[C@@]([H])(NC(=O)OCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC(CN)=CC=C1 ChemAxon Molecular Formula C22H29N2O6P ChemAxon InChI InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-,20+/m0/s1 ChemAxon InChIKey InChIKey=SFUOOKBZBVUDBC-VQTJNVASSA-N ChemAxon Polar Surface Area (PSA) 138.95 ChemAxon Refractivity 116.95 ChemAxon Polarizability 46.14 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.53 ChemAxon pKa (strongest basic) 9.49 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23653503 PubChem Substance 99443740 PDB 864 BE0003257 Carboxypeptidase B Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carboxypeptidase B Involved in carboxypeptidase A activity Preferential release of a C-terminal lysine or arginine amino acid CPB1 3q24 Secreted protein None 6.59 47368.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2299 GenAtlas CPB1 GenBank Gene Database M81057 UniProtKB P15086 UniProt Accession CBPB1_HUMAN Carboxypeptidase B precursor EC 3.4.17.2 Pancreas-specific protein PASP >Carboxypeptidase B MLALLVLVTVALASAHHGGEHFEGEKVFRVNVEDENHINIIRELASTTQIDFWKPDSVTQ IKPHSTVDFRVKAEDTVTVENVLKQNELQYKVLISNLRNVVEAQFDSRVRATGHSYEKYN KWETIEAWTQQVATENPALISRSVIGTTFEGRAIYLLKVGKAGQNKPAIFMDCGFHAREW ISPAFCQWFVREAVRTYGREIQVTELLDKLDFYVLPVLNIDGYIYTWTKSRFWRKTRSTH TGSSCIGTDPNRNFDAGWCEIGASRNPCDETYCGPAAESEKETKALADFIRNKLSSIKAY LTIHSYSQMMIYPYSYAYKLGENNAELNALAKATVKELASLHGTKYTYGPGATTIYPAAG GSDDWAYDQGIRYSFTFELRDTGRYGFLLPESQIRATCEETFLAIKYVASYVLEHLY >1251 bp ATGTTGGCACTCTTGGTTCTGGTGACTGTGGCCCTGGCATCTGCTCATCATGGTGGTGAG CACTTTGAAGGCGAGAAGGTGTTCCGTGTTAACGTTGAAGATGAAAATCACATTAACATA ATCCGCGAGTTGGCCAGCACGACCCAGATTGACTTCTGGAAGCCAGATTCTGTCACACAA ATCAAACCTCACAGTACAGTTGACTTCCGTGTTAAAGCAGAAGATACTGTCACTGTGGAG AATGTTCTAAAGCAGAATGAACTACAATACAAGGTACTGATAAGCAACCTGAGAAATGTG GTGGAGGCTCAGTTTGATAGCCGGGTTCGTGCAACAGGACACAGTTATGAGAAGTACAAC AAGTGGGAAACGATAGAGGCTTGGACTCAACAAGTCGCCACTGAGAATCCAGCCCTCATC TCTCGCAGTGTTATCGGAACCACATTTGAGGGACGCGCTATTTACCTCCTGAAGGTTGGC AAAGCTGGACAAAATAAGCCTGCCATTTTCATGGACTGTGGTTTCCATGCCAGAGAGTGG ATTTCTCCTGCATTCTGCCAGTGGTTTGTAAGAGAGGCTGTTCGTACCTATGGACGTGAG ATCCAAGTGACAGAGCTTCTCGACAAGTTAGACTTTTATGTCCTGCCTGTGCTCAATATT GATGGCTACATCTACACCTGGACCAAGAGCCGATTTTGGAGAAAGACTCGCTCCACCCAT ACTGGATCTAGCATTGGCACAGACCCCAACAGAAATTTTGATGCTGGTTGGTGTGAAATT GGAGCCTCTCGAAACCCCTGTGATGAAACTTACTGTGGACCTGCCGCAGAGTCTGAAAAG GAGACCAAGGCCCTGGCTGATTTCATCCGCAACAAACTCTCTTCCATCAAGGCATATCTG ACAATCCACTCGTACTCCCAAATGATGATCTACCCTTACTCATATGCTTACAAACTCGGT GAGAACAATGCTGAGTTGAATGCCCTGGCTAAAGCTACTGTGAAAGAACTTGCCTCACTG CACGGCACCAAGTACACATATGGCCCGGGAGCTACAACAATCTATCCTGCTGCTGGGGGC TCTGACGACTGGGCTTATGACCAAGGAATCAGATATTCCTTCACCTTTGAACTTCGAGAT ACAGGCAGATATGGCTTTCTCCTTCCAGAATCCCAGATCCGGGCTACCTGCGAGGAGACC TTCCTGGCAATCAAGTATGTTGCCAGCTACGTCCTGGAACACCTGTACTAG PF00246 Peptidase_M14 PF02244 Propep_M14 function peptidase activity function exopeptidase activity function carboxypeptidase activity function metallocarboxypeptidase activity function catalytic activity function carboxypeptidase A activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-METHYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Sulfonyls Sulfonamides Polyamines Carboxylic Acids Enolates Monoalkylamines sulfonyl sulfonamide sulfonic acid derivative carboxylic acid derivative enolate carboxylic acid polyamine amine primary aliphatic amine primary amine organonitrogen compound logP -0.43 ALOGPS logS -3.6 ALOGPS Water Solubility 1.22e-01 g/l ALOGPS logP 1.08 ChemAxon IUPAC Name (2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-[(3-phenylpropane)sulfonamido]propyl]phosphoryl}propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy(1R)-2-methyl-1-(3-phenylpropanesulfonamido)propylphosphoryl]propanoic acid ChemAxon Molecular Weight 496.557 ChemAxon Monoisotopic Weight 496.179694 ChemAxon SMILES [H][C@@](C[P@](O)(=O)[C@@]([H])(NS(=O)(=O)CCCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC(CN)=CC=C1 ChemAxon Molecular Formula C23H33N2O6PS ChemAxon InChI InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1 ChemAxon InChIKey InChIKey=WFFOOKSVFDUPDH-FCHUYYIVSA-N ChemAxon Polar Surface Area (PSA) 146.79 ChemAxon Refractivity 128.41 ChemAxon Polarizability 50.67 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.52 ChemAxon pKa (strongest basic) 9.43 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 11705956 PubChem Substance 99443607 ChemSpider 9880679 PDB 528 BE0003257 Carboxypeptidase B Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carboxypeptidase B Involved in carboxypeptidase A activity Preferential release of a C-terminal lysine or arginine amino acid CPB1 3q24 Secreted protein None 6.59 47368.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2299 GenAtlas CPB1 GenBank Gene Database M81057 UniProtKB P15086 UniProt Accession CBPB1_HUMAN Carboxypeptidase B precursor EC 3.4.17.2 Pancreas-specific protein PASP >Carboxypeptidase B MLALLVLVTVALASAHHGGEHFEGEKVFRVNVEDENHINIIRELASTTQIDFWKPDSVTQ IKPHSTVDFRVKAEDTVTVENVLKQNELQYKVLISNLRNVVEAQFDSRVRATGHSYEKYN KWETIEAWTQQVATENPALISRSVIGTTFEGRAIYLLKVGKAGQNKPAIFMDCGFHAREW ISPAFCQWFVREAVRTYGREIQVTELLDKLDFYVLPVLNIDGYIYTWTKSRFWRKTRSTH TGSSCIGTDPNRNFDAGWCEIGASRNPCDETYCGPAAESEKETKALADFIRNKLSSIKAY LTIHSYSQMMIYPYSYAYKLGENNAELNALAKATVKELASLHGTKYTYGPGATTIYPAAG GSDDWAYDQGIRYSFTFELRDTGRYGFLLPESQIRATCEETFLAIKYVASYVLEHLY >1251 bp ATGTTGGCACTCTTGGTTCTGGTGACTGTGGCCCTGGCATCTGCTCATCATGGTGGTGAG CACTTTGAAGGCGAGAAGGTGTTCCGTGTTAACGTTGAAGATGAAAATCACATTAACATA ATCCGCGAGTTGGCCAGCACGACCCAGATTGACTTCTGGAAGCCAGATTCTGTCACACAA ATCAAACCTCACAGTACAGTTGACTTCCGTGTTAAAGCAGAAGATACTGTCACTGTGGAG AATGTTCTAAAGCAGAATGAACTACAATACAAGGTACTGATAAGCAACCTGAGAAATGTG GTGGAGGCTCAGTTTGATAGCCGGGTTCGTGCAACAGGACACAGTTATGAGAAGTACAAC AAGTGGGAAACGATAGAGGCTTGGACTCAACAAGTCGCCACTGAGAATCCAGCCCTCATC TCTCGCAGTGTTATCGGAACCACATTTGAGGGACGCGCTATTTACCTCCTGAAGGTTGGC AAAGCTGGACAAAATAAGCCTGCCATTTTCATGGACTGTGGTTTCCATGCCAGAGAGTGG ATTTCTCCTGCATTCTGCCAGTGGTTTGTAAGAGAGGCTGTTCGTACCTATGGACGTGAG ATCCAAGTGACAGAGCTTCTCGACAAGTTAGACTTTTATGTCCTGCCTGTGCTCAATATT GATGGCTACATCTACACCTGGACCAAGAGCCGATTTTGGAGAAAGACTCGCTCCACCCAT ACTGGATCTAGCATTGGCACAGACCCCAACAGAAATTTTGATGCTGGTTGGTGTGAAATT GGAGCCTCTCGAAACCCCTGTGATGAAACTTACTGTGGACCTGCCGCAGAGTCTGAAAAG GAGACCAAGGCCCTGGCTGATTTCATCCGCAACAAACTCTCTTCCATCAAGGCATATCTG ACAATCCACTCGTACTCCCAAATGATGATCTACCCTTACTCATATGCTTACAAACTCGGT GAGAACAATGCTGAGTTGAATGCCCTGGCTAAAGCTACTGTGAAAGAACTTGCCTCACTG CACGGCACCAAGTACACATATGGCCCGGGAGCTACAACAATCTATCCTGCTGCTGGGGGC TCTGACGACTGGGCTTATGACCAAGGAATCAGATATTCCTTCACCTTTGAACTTCGAGAT ACAGGCAGATATGGCTTTCTCCTTCCAGAATCCCAGATCCGGGCTACCTGCGAGGAGACC TTCCTGGCAATCAAGTATGTTGCCAGCTACGTCCTGGAACACCTGTACTAG PF00246 Peptidase_M14 PF02244 Propep_M14 function peptidase activity function exopeptidase activity function carboxypeptidase activity function metallocarboxypeptidase activity function catalytic activity function carboxypeptidase A activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Sulfonyls Sulfonamides Polyamines Carboxylic Acids Enolates Monoalkylamines sulfonyl sulfonamide sulfonic acid derivative carboxylic acid derivative enolate carboxylic acid polyamine amine primary aliphatic amine primary amine organonitrogen compound logP -0.57 ALOGPS logS -3.2 ALOGPS Water Solubility 2.98e-01 g/l ALOGPS logP 0.69 ChemAxon IUPAC Name (2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-[(2-phenylethane)sulfonamido]propyl]phosphoryl}propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy(1R)-2-methyl-1-(2-phenylethanesulfonamido)propylphosphoryl]propanoic acid ChemAxon Molecular Weight 482.53 ChemAxon Monoisotopic Weight 482.164043936 ChemAxon SMILES [H][C@@](C[P@@](O)(=O)[C@@]([H])(NS(=O)(=O)CCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC=CC(CN)=C1 ChemAxon Molecular Formula C22H31N2O6PS ChemAxon InChI InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1 ChemAxon InChIKey InChIKey=CTQDLSDUHUFBQW-LEWJYISDSA-N ChemAxon Polar Surface Area (PSA) 146.79 ChemAxon Refractivity 123.81 ChemAxon Polarizability 48.88 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.52 ChemAxon pKa (strongest basic) 9.42 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 23653507 PubChem Substance 99443306 PDB 059 BE0003257 Carboxypeptidase B Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carboxypeptidase B Involved in carboxypeptidase A activity Preferential release of a C-terminal lysine or arginine amino acid CPB1 3q24 Secreted protein None 6.59 47368.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2299 GenAtlas CPB1 GenBank Gene Database M81057 UniProtKB P15086 UniProt Accession CBPB1_HUMAN Carboxypeptidase B precursor EC 3.4.17.2 Pancreas-specific protein PASP >Carboxypeptidase B MLALLVLVTVALASAHHGGEHFEGEKVFRVNVEDENHINIIRELASTTQIDFWKPDSVTQ IKPHSTVDFRVKAEDTVTVENVLKQNELQYKVLISNLRNVVEAQFDSRVRATGHSYEKYN KWETIEAWTQQVATENPALISRSVIGTTFEGRAIYLLKVGKAGQNKPAIFMDCGFHAREW ISPAFCQWFVREAVRTYGREIQVTELLDKLDFYVLPVLNIDGYIYTWTKSRFWRKTRSTH TGSSCIGTDPNRNFDAGWCEIGASRNPCDETYCGPAAESEKETKALADFIRNKLSSIKAY LTIHSYSQMMIYPYSYAYKLGENNAELNALAKATVKELASLHGTKYTYGPGATTIYPAAG GSDDWAYDQGIRYSFTFELRDTGRYGFLLPESQIRATCEETFLAIKYVASYVLEHLY >1251 bp ATGTTGGCACTCTTGGTTCTGGTGACTGTGGCCCTGGCATCTGCTCATCATGGTGGTGAG CACTTTGAAGGCGAGAAGGTGTTCCGTGTTAACGTTGAAGATGAAAATCACATTAACATA ATCCGCGAGTTGGCCAGCACGACCCAGATTGACTTCTGGAAGCCAGATTCTGTCACACAA ATCAAACCTCACAGTACAGTTGACTTCCGTGTTAAAGCAGAAGATACTGTCACTGTGGAG AATGTTCTAAAGCAGAATGAACTACAATACAAGGTACTGATAAGCAACCTGAGAAATGTG GTGGAGGCTCAGTTTGATAGCCGGGTTCGTGCAACAGGACACAGTTATGAGAAGTACAAC AAGTGGGAAACGATAGAGGCTTGGACTCAACAAGTCGCCACTGAGAATCCAGCCCTCATC TCTCGCAGTGTTATCGGAACCACATTTGAGGGACGCGCTATTTACCTCCTGAAGGTTGGC AAAGCTGGACAAAATAAGCCTGCCATTTTCATGGACTGTGGTTTCCATGCCAGAGAGTGG ATTTCTCCTGCATTCTGCCAGTGGTTTGTAAGAGAGGCTGTTCGTACCTATGGACGTGAG ATCCAAGTGACAGAGCTTCTCGACAAGTTAGACTTTTATGTCCTGCCTGTGCTCAATATT GATGGCTACATCTACACCTGGACCAAGAGCCGATTTTGGAGAAAGACTCGCTCCACCCAT ACTGGATCTAGCATTGGCACAGACCCCAACAGAAATTTTGATGCTGGTTGGTGTGAAATT GGAGCCTCTCGAAACCCCTGTGATGAAACTTACTGTGGACCTGCCGCAGAGTCTGAAAAG GAGACCAAGGCCCTGGCTGATTTCATCCGCAACAAACTCTCTTCCATCAAGGCATATCTG ACAATCCACTCGTACTCCCAAATGATGATCTACCCTTACTCATATGCTTACAAACTCGGT GAGAACAATGCTGAGTTGAATGCCCTGGCTAAAGCTACTGTGAAAGAACTTGCCTCACTG CACGGCACCAAGTACACATATGGCCCGGGAGCTACAACAATCTATCCTGCTGCTGGGGGC TCTGACGACTGGGCTTATGACCAAGGAATCAGATATTCCTTCACCTTTGAACTTCGAGAT ACAGGCAGATATGGCTTTCTCCTTCCAGAATCCCAGATCCGGGCTACCTGCGAGGAGACC TTCCTGGCAATCAAGTATGTTGCCAGCTACGTCCTGGAACACCTGTACTAG PF00246 Peptidase_M14 PF02244 Propep_M14 function peptidase activity function exopeptidase activity function carboxypeptidase activity function metallocarboxypeptidase activity function catalytic activity function carboxypeptidase A activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Alpha Amino Acids and Derivatives Benzylethers Phenol Ethers Amino Fatty Acids Alkyl Aryl Ethers Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Enolates Monoalkylamines phenol ether alkyl aryl ether carboxamide group secondary carboxylic acid amide enolate carboxylic acid derivative carboxylic acid ether polyamine primary amine primary aliphatic amine amine organonitrogen compound logP -0.31 ALOGPS logS -4.5 ALOGPS Water Solubility 9.40e-03 g/l ALOGPS logP -0.19 ChemAxon IUPAC Name (2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoic acid ChemAxon Molecular Weight 328.3624 ChemAxon Monoisotopic Weight 328.142307138 ChemAxon SMILES [H][C@](N)(CCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1)C(O)=O ChemAxon Molecular Formula C18H20N2O4 ChemAxon InChI InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1 ChemAxon InChIKey InChIKey=BYSBXIPCDJNEBG-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 101.65 ChemAxon Refractivity 90.64 ChemAxon Polarizability 34.76 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.86 ChemAxon pKa (strongest basic) 9.31 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24768560 PubChem Substance 99443573 ChemSpider 24699373 PDB 4BQ BE0001680 Leukotriene A-4 hydrolase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Leukotriene A-4 hydrolase Amino acid transport and metabolism Hydrolyzes an epoxide moiety of leukotriene A4 (LTA-4) to form leukotriene B4 (LTB-4). The enzyme also has some peptidase activity LTA4H 12q22 Cytoplasm None 6.1 69286.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6710 GenAtlas LTA4H GeneCards LTA4H GenBank Gene Database U27293 GenBank Protein Database 976396 UniProtKB P09960 UniProt Accession LKHA4_HUMAN EC 3.3.2.6 Leukotriene A(4) hydrolase LTA-4 hydrolase >Leukotriene A-4 hydrolase MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDL TIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLT PEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETP DPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETES MLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISH SWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGET HPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSI TTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAK EDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWL RLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVT AMLVGKDLKVD >1836 bp ATGCCCGAGATAGTGGATACCTGTTCGTTGGCCTCTCCGGCTTCCGTCTGCCGGACCAAG CACCTGCACCTGCGCTGCAGCGTCGACTTTACTCGCCGGACGCTGACCGGGACTGCTGCT CTCACGGTCCAGTCTCAGGAGGACAATCTGCGCAGCCTGGTTTTGGATACAAAGGACCTT ACAATAGAAAAAGTAGTGATCAATGGACAAGAAGTCAAATATGCTCTTGGAGAAAGACAA AGTTACAAGGGATCGCCAATGGAAATCTCTCTTCCTATCGCTTTGAGCAAAAATCAAGAA ATTGTTATAGAAATTTCTTTTGAGACCTCTCCAAAATCTTCTGCTCTCCAGTGGCTCACT CCTGAACAGACTTCTGGGAAGGAACACCCATATCTCTTTAGTCAGTGCCAGGCCATCCAC TGCAGAGCAATCCTTCCTTGTCAGGACACTCCTTCTGTGAAATTAACCTATACTGCAGAG GTGTCTGTCCCTAAAGAACTGGTGGCACTTATGAGTGCTATTCGTGATGGAGAAACACCT GACCCAGAAGACCCAAGCAGGAAAATATACAAATTCATCCAAAAAGTTCCAATACCCTGC TACCTGATTGCTTTAGTTGTTGGAGCTTTAGAAAGCAGGCAAATTGGCCCAAGAACTTTG GTGTGGTCTGAGAAAGAGCAGGTGGAAAAGTCTGCTTATGAGTTTTCTGAGACTGAATCT ATGCTTAAAATAGCAGAAGATCTGGGAGGACCGTATGTATGGGGACAGTATGACCTATTG GTCCTGCCACCATCCTTCCCTTATGGTGGCATGGAGAATCCTTGCCTTACTTTTGTAACT CCTACTCTACTGGCAGGCGACAAGTCACTCTCCAATGTCATTGCACATGAAATATCTCAT AGCTGGACAGGGAATCTAGTGACCAACAAAACTTGGGATCACTTTTGGTTAAATGAGGGA CATACTGTGTACTTGGAACGCCACATTTGCGGACGATTGTTTGGTGAAAAGTTCAGACAT TTTAATGCTCTGGGAGGATGGGGAGAACTACAGAATTCGGTAAAGACATTTGGGGAGACA CATCCTTTCACCAAACTTGTGGTTGATCTGACAGATATAGACCCTGATGTAGCTTATTCT TCAGTTCCCTATGAGAAGGGCTTTGCTTTACTTTTTTACCTTGAACAACTGCTTGGAGGA CCAGAGATTTTCCTAGGATTCTTAAAAGCTTATGTTGAGAAGTTTTCCTATAAGAGCATA ACTACTGATGACTGGAAGGATTTCCTGTATTCCTATTTTAAAGATAAGGTTGATGTTCTC AATCAAGTTGATTGGAATGCCTGGCTCTACTCTCCTGGACTGCCTCCCATAAAGCCCAAT TATGATATGACTCTGACAAATGCTTGTATTGCCTTAAGTCAAAGATGGATTACTGCCAAA GAAGATGATTTAAATTCATTCAATGCCACAGACCTGAAGGATCTCTCTTCTCATCAATTG AATGAGTTTTTAGCACAGACGCTCCAGAGGGCACCTCTTCCATTGGGGCACATAAAGCGA ATGCAAGAGGTGTACAACTTCAATGCCATTAACAATTCTGAAATACGATTCAGATGGCTG CGGCTCTGCATTCAATCCAAGTGGGAGGACGCAATTCCTTTGGCGCTAAAGATGGCAACT GAACAAGGAAGAATGAAGTTTACCCGGCCCTTATTCAAGGATCTTGCTGCCTTTGACAAA TCCCATGATCAAGCTGTCCGAACCTACCAAGAGCACAAAGCAAGCATGCATCCCGTGACT GCAATGCTGGTGGGGAAAGACTTAAAAGTGGATTAA PF01433 Peptidase_M1 PF09127 Leuk-A4-hydro_C function membrane alanyl aminopeptidase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function binding function peptidase activity function catalytic activity function metallopeptidase activity function hydrolase activity function metalloexopeptidase activity process macromolecule metabolism process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism "
drug:(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Nitrobenzenes Phenol Ethers Alkyl Aryl Ethers Fluorobenzenes Aryl Fluorides Tertiary Alcohols Nitronic Acids Secondary Carboxylic Acid Amides Nitro Compounds Enolates Polyamines Carboxylic Acids Organic Oxoazanium Compounds Organofluorides Alkyl Fluorides Aldehydes phenol ether fluorobenzene alkyl aryl ether aryl halide aryl fluoride tertiary alcohol nitro compound secondary carboxylic acid amide nitronic acid carboxamide group polyamine carboxylic acid derivative organic oxoazanium carboxylic acid enolate ether organofluoride organohalogen amine alcohol alkyl halide alkyl fluoride organonitrogen compound aldehyde logP 3.47 ALOGPS logS -4.8 ALOGPS Water Solubility 8.48e-03 g/l ALOGPS logP 4.21 ChemAxon IUPAC Name (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-pentafluorophenoxypropanamide ChemAxon Traditional IUPAC Name (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-pentafluorophenoxypropanamide ChemAxon Molecular Weight 474.2589 ChemAxon Monoisotopic Weight 474.04619708 ChemAxon SMILES C[C@](O)(COC1=C(F)C(F)=C(F)C(F)=C1F)C(=O)NC1=CC=C(C(=C1)C(F)(F)F)[N+]([O-])=O ChemAxon Molecular Formula C17H10F8N2O5 ChemAxon InChI InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1 ChemAxon InChIKey InChIKey=MMNRWNREMUMYQG-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 104.38 ChemAxon Refractivity 92.01 ChemAxon Polarizability 34.12 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.77 ChemAxon pKa (strongest basic) -4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10174090 PubChem Substance 99443893 ChemSpider 8349595 PDB B67 BE0000132 Androgen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Androgen receptor Involved in DNA binding The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Activated, but not phosphorylated, by HIPK3 AR Xq11.2-q12 Nucleus None 6.38 98990.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:644 GenAtlas AR GeneCards AR GenBank Gene Database M20132 GenBank Protein Database 178628 IUPHAR 628 Guide to Pharmacology 107 UniProtKB P10275 UniProt Accession ANDR_HUMAN Dihydrotestosterone receptor >Androgen receptor MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQ QQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSA LECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLK DILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKA VSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKS TEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSR DYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGP GSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPY GYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLE TARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRND CTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLT VSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRM YSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDR IIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIIS VQVPKILSGKVKPIYFHTQ >2760 bp ATGGAAGTGCAGTTAGGGCTGGGAAGGGTCTACCCTCGGCCGCCGTCCAAGACCTACCGA GGAGCTTTCCAGAATCTGTTCCAGAGCGTGCGCGAAGTGATCCAGAACCCGGGCCCCAGG CACCCAGAGGCCGCGAGCGCAGCACCTCCCGGCGCCAGTTTGCTGCTGCTGCAGCAGCAG CAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAAGAGACT AGCCCCAGGCAGCAGCAGCAGCAGCAGGGTGAGGATGGTTCTCCCCAAGCCCATCGTAGA GGCCCCACAGGCTACCTGGTCCTGGATGAGGAACAGCAACCTTCACAGCCGCAGTCGGCC CTGGAGTGCCACCCCGAGAGAGGTTGCGTCCCAGAGCCTGGAGCCGCCGTGGCCGCCAGC AAGGGGCTGCCGCAGCAGCTGCCAGCACCTCCGGACGAGGATGACTCAGCTGCCCCATCC ACGTTGTCCCTGCTGGGCCCCACTTTCCCCGGCTTAAGCAGCTGCTCCGCTGACCTTAAA GACATCCTGAGCGAGGCCAGCACCATGCAACTCCTTCAGCAACAGCAGCAGGAAGCAGTA TCCGAAGGCAGCAGCAGCGGGAGAGCGAGGGAGGCCTCGGGGGCTCCCACTTCCTCCAAG GACAATTACTTAGGGGGCACTTCGACCATTTCTGACAACGCCAAGGAGTTGTGTAAGGCA GTGTCGGTGTCCATGGGCCTGGGTGTGGAGGCGTTGGAGCATCTGAGTCCAGGGGAACAG CTTCGGGGGGATTGCATGTACGCCCCACTTTTGGGAGTTCCACCCGCTGTGCGTCCCACT CCTTGTGCCCCATTGGCCGAATGCAAAGGTTCTCTGCTAGACGACAGCGCAGGCAAGAGC ACTGAAGATACTGCTGAGTATTCCCCTTTCAAGGGAGGTTACACCAAAGGGCTAGAAGGC GAGAGCCTAGGCTGCTCTGGCAGCGCTGCAGCAGGGAGCTCCGGGACACTTGAACTGCCG TCTACCCTGTCTCTCTACAAGTCCGGAGCACTGGACGAGGCAGCTGCGTACCAGAGTCGC GACTACTACAACTTTCCACTGGCTCTGGCCGGACCGCCGCCCCCTCCGCCGCCTCCCCAT CCCCACGCTCGCATCAAGCTGGAGAACCCGCTGGACTACGGCAGCGCCTGGGCGGCTGCG GCGGCGCAGTGCCGCTATGGGGACCTGGCGAGCCTGCATGGCGCGGGTGCAGCGGGACCC GGTTCTGGGTCACCCTCAGCCGCCGCTTCCTCATCCTGGCACACTCTCTTCACAGCCGAA GAAGGCCAGTTGTATGGACCGTGTGGTGGTGGTGGGGGTGGTGGCGGCGGCGGCGGCGGC GGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGAGGCGGGAGCTGTAGCCCCCTAC GGCTACACTCGGCCCCCTCAGGGGCTGGCGGGCCAGGAAAGCGACTTCACCGCACCTGAT GTGTGGTACCCTGGCGGCATGGTGAGCAGAGTGCCCTATCCCAGTCCCACTTGTGTCAAA AGCGAAATGGGCCCCTGGATGGATAGCTACTCCGGACCTTACGGGGACATGCGTTTGGAG ACTGCCAGGGACCATGTTTTGCCCATTGACTATTACTTTCCACCCCAGAAGACCTGCCTG ATCTGTGGAGATGAAGCTTCTGGGTGTCACTATGGAGCTCTCACATGTGGAAGCTGCAAG GTCTTCTTCAAAAGAGCCGCTGAAGGGAAACAGAAGTACCTGTGCGCCAGCAGAAATGAT TGCACTATTGATAAATTCCGAAGGAAAAATTGTCCATCTTGTCGTCTTCGGAAATGTTAT GAAGCAGGGATGACTCTGGGAGCCCGGAAGCTGAAGAAACTTGGTAATCTGAAACTACAG GAGGAAGGAGAGGCTTCCAGCACCACCAGCCCCACTGAGGAGACAACCCAGAAGCTGACA GTGTCACACATTGAAGGCTATGAATGTCAGCCCATCTTTCTGAATGTCCTGGAAGCCATT GAGCCAGGTGTAGTGTGTGCTGGACACGACAACAACCAGCCCGACTCCTTTGCAGCCTTG CTCTCTAGCCTCAATGAACTGGGAGAGAGACAGCTTGTACACGTGGTCAAGTGGGCCAAG GCCTTGCCTGGCTTCCGCAACTTACACGTGGACGACCAGATGGCTGTCATTCAGTACTCC TGGATGGGGCTCATGGTGTTTGCCATGGGCTGGCGATCCTTCACCAATGTCAACTCCAGG ATGCTCTACTTCGCCCCTGATCTGGTTTTCAATGAGTACCGCATGCACAAGTCCCGGATG TACAGCCAGTGTGTCCGAATGAGGCACCTCTCTCAAGAGTTTGGATGGCTCCAAATCACC CCCCAGGAATTCCTGTGCATGAAAGCACTGCTACTCTTCAGCATTATTCCAGTGGATGGG CTGAAAAATCAAAAATTCTTTGATGAACTTCGAATGAACTACATCAAGGAACTCGATCGT ATCATTGCATGCAAAAGAAAAAATCCCACATCCTGCTCAAGACGCTTCTACCAGCTCACC AAGCTCCTGGACTCCGTGCAGCCTATTGCGAGAGAGCTGCATCAGTTCACTTTTGACCTG CTAATCAAGTCACACATGGTGAGCGTGGACTTTCCGGAAATGATGGCAGAGATCATCTCT GTGCAAGTGCCCAAGATCCTTTCTGGGAAAGTCAAGCCCATCTATTTCCACACCCAGTGA PF00104 Hormone_recep PF00105 zf-C4 PF02166 Androgen_recep component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function steroid binding function ligand-dependent nuclear receptor activity function androgen receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine	" experimental This compound belongs to the alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with formula R-O-R' , where R is an alkyl group and R' is an aryl group. Alkyl Aryl Ethers Organic Compounds Organooxygen Compounds Ethers Alkyl Aryl Ethers Thiophenes Polyamines Carboxamidines thiophene amidine polyamine carboxylic acid amidine amine organonitrogen compound logP 1.2 ALOGPS logS -2.6 ALOGPS Water Solubility 4.65e-01 g/l ALOGPS logP 1.12 ChemAxon IUPAC Name (2S)-2-methyl-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine ChemAxon Traditional IUPAC Name (2S)-2-methyl-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine ChemAxon Molecular Weight 182.243 ChemAxon Monoisotopic Weight 182.051383642 ChemAxon SMILES [H][C@]1(C)CN=C(N)C2=C(O1)C=CS2 ChemAxon Molecular Formula C8H10N2OS ChemAxon InChI InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1 ChemAxon InChIKey InChIKey=TUOXPJFCQDMQOX-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 47.61 ChemAxon Refractivity 48.02 ChemAxon Polarizability 18.69 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 6.71 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24894153 PubChem Substance 99443474 ChemSpider 24605319 PDB 329 BE0000005 Nitric oxide synthase, inducible Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, inducible Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions NOS2 17q11.2-q12 None 8.01 131119.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7873 GenAtlas NOS2A GeneCards NOS2A GenBank Gene Database L09210 GenBank Protein Database 292242 UniProtKB P35228 UniProt Accession NOS2_HUMAN EC 1.14.13.39 HEP- NOS Hepatocyte NOS Inducible NO synthase Inducible NOS iNOS NOS type II >Nitric oxide synthase, inducible MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLSKQQNESPQPL VETGKKSPESLVKLDATPLSSPRHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIM TPKSLTRGPRDKPTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQ LTGDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGNI RSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQLCIDLGWKPKYG RFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWFRELELKWYALPAVANMLLEVG GLEFPGCPFNGWYMGTEIGVRDFCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINI AVLHSFQKQNVTIMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEM LNYVLSPFYYYQVEAWKTHVWQDEKRRPKRREIPLKVLVKAVLFACMLMRKTMASRVRVT ILFATETGKSEALAWDLGALFSCAFNPKVVCMDKYRLSCLEEERLLLVVTSTFGNGDCPG NGEKLKKSLFMLKELNNKFRYAVFGLGSSMYPRFCAFAHDIDQKLSHLGASQLTPMGEGD ELSGQEDAFRSWAVQTFKAACETFDVRGKQHIQIPKLYTSNVTWDPHHYRLVQDSQPLDL SKALSSMHAKNVFTMRLKSRQNLQSPTSSRATILVELSCEDGQGLNYLPGEHLGVCPGNQ PALVQGILERVVDGPTPHQTVRLEALDESGSYWVSDKRLPPCSLSQALTYFLDITTPPTQ LLLQKLAQVATEEPERQRLEALCQPSEYSKWKFTNSPTFLEVLEEFPSLRVSAGFLLSQL PILKPRFYSISSSRDHTPTEIHLTVAVVTYHTRDGQGPLHHGVCSTWLNSLKPQDPVPCF VRNASGFHLPEDPSHPCILIGPGTGIAPFRSFWQQRLHDSQHKGVRGGRMTLVFGCRRPD EDHIYQEEMLEMAQKGVLHAVHTAYSRLPGKPKVYVQDILRQQLASEVLRVLHKEPGHLY VCGDVRMARDVAHTLKQLVAAKLKLNEEQVEDYFFQLKSQKRYHEDIFGAVFPYEAKKDR VAVQPSSLEMSAL >3462 bp ATGGCCTGTCCTTGGAAATTTCTGTTCAAGACCAAATTCCACCAGTATGCAATGAATGGG GAAAAAGACATCAACAACAATGTGGAGAAAGCCCCCTGTGCCACCTCCAGTCCAGTGACA CAGGATGACCTTCAGTATCACAACCTCAGCAAGCAGCAGAATGAGTCCCCGCAGCCCCTC GTGGAGACGGGAAAGAAGTCTCCAGAATCTCTGGTCAAGCTGGATGCAACCCCATTGTCC TCCCCACGGCATGTGAGGATCAAAAACTGGGGCAGCGGGATGACTTTCCAAGACACACTT CACCATAAGGCCAAAGGGATTTTAACTTGCAGGTCCAAATCTTGCCTGGGGTCCATTATG ACTCCCAAAAGTTTGACCAGAGGACCCAGGGACAAGCCTACCCCTCCAGATGAGCTTCTA CCTCAAGCTATCGAATTTGTCAACCAATATTACGGCTCCTTCAAAGAGGCAAAAATAGAG GAACATCTGGCCAGGGTGGAAGCGGTAACAAAGGAGATAGAAACAACAGGAACCTACCAA CTGACGGGAGATGAGCTCATCTTCGCCACCAAGCAGGCCTGGCGCAATGCCCCACGCTGC ATTGGGAGGATCCAGTGGTCCAACCTGCAGGTCTTCGATGCCCGCAGCTGTTCCACTGCC CGGGAAATGTTTGAACACATCTGCAGACACGTGCGTTACTCCACCAACAATGGCAACATC AGGTCGGCCATCACCGTGTTCCCCCAGCGGAGTGATGGCAAGCACGACTTCCGGGTGTGG AATGCTCAGCTCATCCGCTATGCTGGCTACCAGATGCCAGATGGCAGCATCAGAGGGGAC CCTGCCAACGTGGAATTCACTCAGCTGTGCATCGACCTGGGCTGGAAGCCCAAGTACGGC CGCTTCGATGTGGTCCCCCTGGTCCTGCAGGCCAATGGCCGTGACCCTGAGCTCTTCGAA ATCCCACCTGACCTTGTGCTTGAGGTGGCCATGGAACATCCCAAATACGAGTGGTTTCGG GAACTGGAGCTAAAGTGGTACGCCCTGCCTGCAGTGGCCAACATGCTGCTTGAGGTGGGC GGCCTGGAGTTCCCAGGGTGCCCCTTCAATGGCTGGTACATGGGCACAGAGATCGGAGTC CGGGACTTCTGTGACGTCCAGCGCTACAACATCCTGGAGGAAGTGGGCAGGAGAATGGGC CTGGAAACGCACAAGCTGGCCTCGCTCTGGAAAGACCAGGCTGTCGTTGAGATCAACATT GCTGTGATCCATAGTTTTCAGAAGCAGAATGTGACCATCATGGACCACCACTCGGCTGCA GAATCCTTCATGAAGTACATGCAGAATGAATACCGGTCCCGTGGGGGCTGCCCGGCAGAC TGGATTTGGCTGGTCCCTCCCATGTCTGGGAGCATCACCCCCGTGTTTCACCAGGAGATG CTGAACTACGTCCTGTCCCCTTTCTACTACTATCAGGTAGAGGCCTGGAAAACCCATGTC TGGCAGGACGAGAAGCGGAGACCCAAGAGAAGAGAGATTCCATTGAAAGTCTTGGTCAAA GCTGTGCTCTTTGCCTGTATGCTGATGCGCAAGACAATGGCGTCCCGAGTCAGAGTCACC ATCCTCTTTGCGACAGAGACAGGAAAATCAGAGGCGCTGGCCTGGGACCTGGGGGCCTTA TTCAGCTGTGCCTTCAACCCCAAGGTTGTCTGCATGGATAAGTACAGGCTGAGCTGCCTG GAGGAGGAACGGCTGCTGTTGGTGGTGACCAGTACGTTTGGCAATGGAGACTGCCCTGGC AATGGAGAGAAACTGAAGAAATCGCTCTTCATGCTGAAAGAGCTCAACAACAAATTCAGG TACGCTGTGTTTGGCCTCGGCTCCAGCATGTACCCTCGGTTCTGCGCCTTTGCTCATGAC ATTGATCAGAAGCTGTCCCACCTGGGGGCCTCTCAGCTCACCCCGATGGGAGAAGGGGAT GAGCTCAGTGGGCAGGAGGACGCCTTCCGCAGCTGGGCCGTGCAAACCTTCAAGGCAGCC TGTGAGACGTTTGATGTCCGAGGCAAACAGCACATTCAGATCCCCAAGCTCTACACCTCC AATGTGACCTGGGACCCGCACCACTACAGGCTCGTGCAGGACTCACAGCCTTTGGACCTC AGCAAAGCCCTCAGCAGCATGCATGCCAAGAACGTGTTCACCATGAGGCTCAAATCTCGG CAGAATCTACAAAGTCCGACATCCAGCCGTGCCACCATCCTGGTGGAACTCTCCTGTGAG GATGGCCAAGGCCTGAACTACCTGCCGGGGGAGCACCTTGGGGTTTGCCCAGGCAACCAG CCGGCCCTGGTCCAAGGCATCCTGGAGCGAGTGGTGGATGGCCCCACACCCCACCAGACA GTGCGCCTGGAGGACCTGGATGAGAGTGGCAGCTACTGGGTCAGTGACAAGAGGCTGCCC CCCTGCTCACTCAGCCAGGCCCTCACCTACTCCCCGGACATCACCACACCCCCAACCCAG CTGCTGCTCCAAAAGCTGGCCCAGGTGGCCACAGAAGAGCCTGAGAGACAGAGGCTGGAG GCCCTGTGCCAGCCCTCAGAGTACAGCAAGTGGAAGTTCACCAACAGCCCCACATTCCTG GAGGTGCTAGAGGAGTTCCCGTCCCTGCGGGTGTCTGCTGGCTTCCTGCTTTCCCAGCTC CCCATTCTGAAGCCCAGGTTCTACTCCATCAGCTCCTCCCGGGATCACACGCCCACGGAG ATCCACCTGACTGTGGCCGTGGTCACCTACCACACCGGAGATGGCCAGGGTCCCCTGCAC CACGGTGTCTGCAGCACATGGCTCAACAGCCTGAAGCCCCAAGACCCAGTGCCCTGCTTT GTGCGGAATGCCAGCGCCTTCCACCTCCCCGAGGATCCCTCCCATCCTTGCATCCTCATC GGGCCTGGCACAGGCATCGTGCCCTTCCGCAGTTTCTGGCAGCAACGGCTCCATGACTCC CAGCACAAGGGAGTGCGGGGAGGCCGCATGACCTTGGTGTTTGGGTGCCGCCGCCCAGAT GAGGACCACATCTACCAGGAGGAGATGCTGGAGATGGCCCAGAAGGGGGTGCTGCATGCG GTGCACACAGCCTATTCCCGCCTGCCTGGCAAGCCCAAGGTCTATGTTCAGGACATCCTG CGGCAGCAGCTGGCCAGCGAGGTGCTCCGTGTGCTCCACAAGGAGCCAGGCCACCTCTAT GTTTGCGGGGATGTGCGCATGGCCCGGGACGTGGCCCACACCCTGAAGCAGCTGGTGGCT GCCAAGCTGAAATTGAATGAGGAGCAGGTCGAGGACTATTTCTTTCAGCTCAAGAGCCAG AAGCGCTATCACGAAGATATCTTCGGTGCTGTATTTCCTTACGAGGCGAAGAAGGACAGG GTGGCGGTGCAGCCCAGCAGCCTGGAGATGTCAGCGCTCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport "
drug:(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid	" experimental This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. Phenylpropanoic Acids Organic Compounds Phenylpropanoids and Polyketides Phenylpropanoic Acids Benzamides Anisoles Benzoyl Derivatives Alkyl Aryl Ethers Fluorobenzenes Aryl Fluorides Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Polyamines Organofluorides Alkyl Fluorides benzamide benzoyl anisole phenol ether alkyl aryl ether fluorobenzene aryl halide aryl fluoride benzene secondary carboxylic acid amide carboxamide group carboxylic acid derivative carboxylic acid ether enolate polyamine organofluoride amine organohalogen alkyl halide alkyl fluoride organonitrogen compound logP 3.93 ALOGPS logS -5.3 ALOGPS Water Solubility 2.13e-03 g/l ALOGPS logP 4.7 ChemAxon IUPAC Name (2S)-2-{[3-({[2-fluoro-4-(trifluoromethyl)phenyl]formamido}methyl)-4-methoxyphenyl]methyl}butanoic acid ChemAxon Traditional IUPAC Name (2S)-2-{[3-({[2-fluoro-4-(trifluoromethyl)phenyl]formamido}methyl)-4-methoxyphenyl]methyl}butanoic acid ChemAxon Molecular Weight 427.3894 ChemAxon Monoisotopic Weight 427.140670985 ChemAxon SMILES [H][C@](CC)(CC1=CC(CNC(=O)C2=C(F)C=C(C=C2)C(F)(F)F)=C(OC)C=C1)C(O)=O ChemAxon Molecular Formula C21H21F4NO4 ChemAxon InChI InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1 ChemAxon InChIKey InChIKey=BDLLIPYDNFENMY-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 75.63 ChemAxon Refractivity 102.38 ChemAxon Polarizability 39.94 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.08 ChemAxon pKa (strongest basic) -1.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11711595 PubChem Substance 99443541 ChemSpider 9886317 PDB 401 BE0001007 Peroxisome proliferator-activated receptor delta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor delta Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Decreases expression of NPC1L1 once activated by a ligand PPARD 6p21.2-p21.1 Nucleus None 7.65 49904.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9235 GenAtlas PPARD GeneCards PPARD GenBank Gene Database L07592 GenBank Protein Database 190230 IUPHAR 594 Guide to Pharmacology 86 UniProtKB Q03181 UniProt Accession PPARD_HUMAN NUC1 NUCI Nuclear hormone receptor 1 PPAR- beta PPAR-delta >Peroxisome proliferator-activated receptor delta MEQPQEEAPEVREEEEKEEVAEAEGAPELNGGPQHALPSSSYTDLSRSSSPPSLLDQLQM GCDGASCGSLNMECRVCGDKASGFHYGVHACEGCKGFFRRTIRMKLEYEKCERSCKIQKK NRNKCQYCRFQKCLALGMSHNAIRFGRMPEAEKRKLVAGLTANEGSQYNPQVADLKAFSK HIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKE ISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNK DGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGD RPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRI KKTETETSLHPLLQEIYKDMY >1326 bp ATGGAGCAGCCACAGGAGGAAGCCCCTGAGGTCCGGGAAGAGGAGGAGAAAGAGGAAGTG GCAGAGGCAGAAGGAGCCCCAGAGCTCAATGGGGGACCACAGCATGCACTTCCTTCCAGC AGCTACACAGACCTCTCCCGGAGCTCCTCGCCACCCTCACTGCTGGACCAACTGCAGATG GGCTGTGACGGGGCCTCATGCGGCAGCCTCAACATGGAGTGCCGGGTGTGCGGGGACAAG GCATCGGGCTTCCACTACGGTGTTCATGCATGTGAGGGGTGCAAGGGCTTCTTCCGTCGT ACGATCCGCATGAAGCTGGAGTACGAGAAGTGTGAGCGCAGCTGCAAGATTCAGAAGAAG AACCGCAACAAGTGCCAGTACTGCCGCTTCCAGAAGTGCCTGGCACTGGGCATGTCACAC AACGCTATCCGTTTTGGTCGGATGCCGGAGGCTGAGAAGAGGAAGCTGGTGGCAGGGCTG ACTGCAAACGAGGGGAGCCAGTACAACCCACAGGTGGCCGACCTGAAGGCCTTCTCCAAG CACATCTACAATGCCTACCTGAAAAACTTCAACATGACCAAAAAGAAGGCCCGCAGCATC CTCACCGGCAAAGCCAGCCACACGGCGCCCTTTGTGATCCACGACATCGAGACATTGTGG CAGGCAGAGAAGGGGCTGGTGTGGAAGCAGTTGGTGAATGGCCTGCCTCCCTACAAGGAG ATCAGCGTGCACGTCTTCTACCGCTGCCAGTGCACCACAGTGGAGACCGTGCGGGAGCTC ACTGAGTTCGCCAAGAGCATCCCCAGCTTCAGCAGCCTCTTCCTCAACGACCAGGTTACC CTTCTCAAGTATGGCGTGCACGAGGCCATCTTCGCCATGCTGGCCTCTATCGTCAACAAG GACGGGCTGCTGGTAGCCAACGGCAGTGGCTTTGTCACCCGTGAGTTCCTGCGCAGCCTC CGCAAACCCTTCAGTGATATCATTGAGCCTAAGTTTGAATTTGCTGTCAAGTTCAACGCC CTGGAACTTGATGACAGTGACCTGGCCCTATTCATTGCGGCCATCATTCTGTGTGGAGAC CGGCCAGGCCTCATGAACGTTCCACGGGTGGAGGCTATCCAGGACACCATCCTGCGTGCC CTCGAATTCCACCTGCAGGCCAACCACCCTGATGCCCAGTACCTCTTCCCCAAGCTGCTG CAGAAGATGGCTGACCTGCGGCAACTGGTCACCGAGCACGCCCAGATGATGCAGCGGATC AAGAAGACCGAAACCGAGACCTCGCTGCACCCTCTGCTCCAGGAGATCTACAAGGACATG TACTAA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism "
drug:(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol	" experimental This compound belongs to the phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Phenylimidazoles Organic Compounds Heterocyclic Compounds Azoles Imidazoles Anilines Aminopyridazines Primary Aromatic Amines 1,2-Aminoalcohols Polyamines Primary Alcohols Secondary Amines aniline aminopyridazine primary aromatic amine benzene pyridazine 1,2-aminoalcohol polyamine secondary amine primary alcohol amine primary amine alcohol organonitrogen compound logP 2.21 ALOGPS logS -3.5 ALOGPS Water Solubility 8.90e-02 g/l ALOGPS logP 2.07 ChemAxon IUPAC Name (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol ChemAxon Traditional IUPAC Name (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol ChemAxon Molecular Weight 311.3815 ChemAxon Monoisotopic Weight 311.174610319 ChemAxon SMILES [H][C@](CO)(NC1=NN2C(C=C1)=NC=C2C1=CC(N)=CC=C1)C(C)C ChemAxon Molecular Formula C17H21N5O ChemAxon InChI InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1 ChemAxon InChIKey InChIKey=PUMVONFFLKPPIM-CQSZACIVSA-N ChemAxon Polar Surface Area (PSA) 88.47 ChemAxon Refractivity 103.7 ChemAxon Polarizability 33.53 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 15.1 ChemAxon pKa (strongest basic) 4.38 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937115 PubChem Substance 99444475 PDB IZZ BE0003794 Serine/threonine-protein kinase haspin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase haspin Involved in ATP binding Required for normal alignment of chromosomes at metaphase. Phosphorylates histone H3 'Thr-3' during mitosis GSG2 17p13 Nucleus None 9.37 88459.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:19682 GeneCards GSG2 GenBank Gene Database AB039834 GenBank Protein Database 118421077 UniProtKB Q8TF76 UniProt Accession HASP_HUMAN Germ cell-specific gene 2 protein H-haspin Haploid germ cell-specific nuclear protein kinase >Serine/threonine-protein kinase haspin MAASLPGPGSRLFRTYGAADGRRQRRPGREAAQWFPPQDRRRFFNSSGSSDASIGDPSQS DDPDDPDDPDFPGSPVRRRRRCPGGRVPKDRPSLTVTPKRWKLRARPSLTVTPRRLGLRA RPPQKCSTPCGPLRLPPFPSRDSGRLSPDLSVCGQPRDGDELGISASLFSSLASPCPGSP TPRDSVISIGTSACLVAASAVPSDLHLPEVSLDRASLPCSQEEATGGAKDTRMVHQTRAS LRSVLFGLMNSGTPEDSEFRADGKNMRESCCKRKLVVGNGPEGPGLSSTGKRRATGQDSC QERGLQEAVRREHQEASVPKGRIVPRGTDRLERTRSSRKSKHQEATETSLLHSHRFKKGQ KLGKDSFPTQDLTPLQNACFWTKTRASFSFHKKKIVTDVSEVCSIYTTATSLSGSLLSEC SNRPVMNRTSGAPSSWHSSSMYLLSPLNTLSISNKKASDAEKVYGECSQKGPVPFSHCLP TEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISK ELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLF IVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKT SLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFD IYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRT MLNFSSATDLLCQHSLFK >2397 bp ATGGCGGCTTCGCTCCCGGGACCTGGGAGCCGGCTTTTCCGCACATATGGGGCTGCGGAC GGCAGGAGACAGCGGCGGCCGGGCCGGGAAGCCGCGCAGTGGTTCCCGCCGCAGGACCGG AGGCGTTTCTTCAACAGCAGCGGCAGCAGCGACGCCAGCATCGGCGACCCCTCGCAGTCC GACGATCCTGACGATCCCGACGACCCCGACTTCCCCGGCAGCCCGGTGAGGCGGCGGCGG AGGCGTCCCGGCGGCCGAGTGCCCAAGGACCGGCCCAGCCTGACCGTGACCCCAAAGCGC TGGAAGCTGCGAGCTCGCCCAAGCCTAACCGTGACCCCAAGACGCCTGGGGCTGCGAGCT CGGCCCCCGCAGAAGTGCAGCACACCCTGCGGCCCGCTCCGACTTCCGCCCTTCCCCAGC CGCGACTCCGGCCGCCTCAGCCCGGACCTCAGCGTGTGCGGCCAGCCCAGGGACGGCGAC GAGCTGGGCATCAGTGCCTCCCTGTTCAGCTCTCTGGCCTCGCCCTGCCCCGGGTCCCCA ACGCCAAGGGACAGTGTCATCTCGATCGGCACCTCCGCCTGTCTGGTTGCAGCCTCAGCC GTCCCGAGCGGCCTCCACCTCCCAGAAGTCTCCCTGGACCGAGCATCTCTCCCCTGCTCC CAGGAGGAAGCGACAGGAGGAGCCAAGGACACCAGGATGGTCCACCAAACCCGCGCCAGC CTCAGGTCAGTTCTCTTTGGCCTTATGAACTCAGGAACCCCTGAGGATTCTGAGTTTCGG GCAGATGGGAAGAATATGAGAGAGTCCTGCTGTAAAAGGAAACTGGTGGTGGGAAATGGA CCAGAGGGTCCAGGTCTGTCAAGCACAGGCAAGAGGAGGGCCACAGGCCAGGACTCTTGT CAAGAGAGAGGGCTTCAAGAGGCCGTCCGGAGAGAGCATCAGGAGGCCAGTGTTCCCAAG GGCCGCATTGTGCCAAGGGGAATAGACAGGCTGGAGAGAACTAGATCAAGCCGGAAGAGC AAACATCAGGAGGCAACGGAAACCTCTCTCCTCCATTCCCACCGCTTTAAAAAGGGCCAA AAGCTGGGAAAAGATTCGTTCCCCACCCAGGACCTGACTCCTTTACAGAATGTCTGCTTT TGGACCAAAACCAGGGCTTCCTTCAGTTTCCACAAGAAGAAAATTGTGACTGATGTGTCA GAGGTCTGCAGCATCTATACCACTGCCACTTCTCTCTCTGGATCCCTCCTATCAGAATGT TCAAACCGGCCTGTCATGAACAGAACAAGTGGTGCTCCGTCCTCTTGGCACTCCTCCTCT ATGTATTTGCTAAGCCCCTTAAACACTCTAAGTATTTCAAACAAAAAGGCATCTGATGCT GAAAAGGTTTATGGGGAATGCAGTCAGAAGGGTCCTGTCCCCTTTAGCCATTGCCTTCCC ACAGAAAAACTGCAACGCTGTGAGAAGATTGGGGAAGGGGTGTTTGGCGAAGTGTTTCAA ACAATTGCTGATCACACACCCGTAGCCATAAAAATCATTGCTATTGAAGGACCAGATTTA GTCAATGGATCCCATCAGAAAACCTTTGAGGAAATCCTGCCAGAGATCATCATCTCCAAA GAGTTGAGCCTCTTATCCGGTGAAGTGTGCAACCGCACAGAAGGCTTTATCGGGCTGAAC TCAGTGCACTGTGTCCAGGGATCTTACCCTCCCTTGCTCCTCAAAGCCTGGGATCACTAT AATTCAACCAAAGGCTCTGCAAATGACCGGCCTGATTTTTTTAAAGACGACCAGCTCTTC ATTGTGCTGGAATTTGAGTTTGGAGGGATTGACTTAGAGCAAATGCGAACCAAGTTGTCT TCCTTGGCTACTGCAAAGAGCATTCTACACCAGCTCACAGCCTCCCTCGCAGTGGCAGAG GCATCACTGCGCTTTGAGCACCGAGACTTACACTGGGGGAACGTGCTCTTAAAGAAAACC AGCCTCAAAAAACTCCACTACACCCTCAATGGGAAGAGCAGCACTATCCCCAGCTGTGGG TTGCAAGTGAGCATCATTGACTACACCCTGTCGCGCTTGGAACGGGATGGGATTGTGGTT TTCTGTGACGTTTCCATGGATGAGGACCTGTTTACCGGTGACGGTGACTACCAGTTTGAC ATCTACAGGCTCATGAAGAAGGAGAATAACAACCGCTGGGGTGAATATCACCCTTATAGT AATGTGCTCTGGTTACATTACCTGACAGACAAGATGCTGAAACAAATGACCTTCAAGACT AAATGTAACACTCCTGCCATGAAGCAAATTAAGAGAAAAATCCAGGAGTTCCACAGGACA ATGCTGAACTTCAGCTCTGCCACTGACTTGCTCTGCCAGCACAGTCTGTTTAAGTAA PF07714 Pkinase_Tyr function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function protein-tyrosine kinase activity function catalytic activity function ATP binding function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein amino acid phosphorylation process protein modification "
drug:(2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID	" experimental This compound belongs to the iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene. Iodobenzenes Organic Compounds Benzenoids Benzene and Substituted Derivatives Halobenzenes Aryl Iodides Dicarboxylic Acids and Derivatives Polyols Enolates Carboxylic Acids Polyamines Organoiodides aryl halide aryl iodide dicarboxylic acid derivative polyol enolate carboxylic acid derivative carboxylic acid polyamine organoiodide organohalogen logP 1.33 ALOGPS logS -2.7 ALOGPS Water Solubility 8.27e-01 g/l ALOGPS logP 1.61 ChemAxon IUPAC Name (2S)-2-({hydroxy[(4-iodophenyl)methyl]phosphoryl}methyl)pentanedioic acid ChemAxon Traditional IUPAC Name (2S)-2-{[hydroxy(4-iodophenyl)methylphosphoryl]methyl}pentanedioic acid ChemAxon Molecular Weight 426.1408 ChemAxon Monoisotopic Weight 425.972918176 ChemAxon SMILES [H][C@@](CCC(O)=O)(C[P@](O)(=O)CC1=CC=C(I)C=C1)C(O)=O ChemAxon Molecular Formula C13H16IO6P ChemAxon InChI InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1 ChemAxon InChIKey InChIKey=PPTCQJLGUKWAEP-SNVBAGLBSA-N ChemAxon Polar Surface Area (PSA) 111.9 ChemAxon Refractivity 85.13 ChemAxon Polarizability 34.13 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.82 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6102781 PubChem Substance 99443399 ChemSpider 4810286 PDB 24I BE0000568 Glutamate carboxypeptidase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate carboxypeptidase 2 Involved in peptidase activity Also exhibits a dipeptidyl-peptidase IV type activity. In vitro, cleaves Gly-Pro-AMC FOLH1 11p11.2 Cell membrane; single-pass type II membrane protein. Isoform PSMA':Cytoplasm 20-43 6.97 84331.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3788 GenAtlas FOLH1 GeneCards FOLH1 GenBank Gene Database M99487 GenBank Protein Database 190664 UniProtKB Q04609 UniProt Accession FOLH1_HUMAN EC 3.4.17.21 FGCP Folate hydrolase 1 Folylpoly-gamma- glutamate carboxypeptidase Glutamate carboxypeptidase II Membrane glutamate carboxypeptidase mGCP N- acetylated-alpha-linked acidic dipeptidase I NAALADase I Prostate- specific membrane antigen PSM PSMA Pteroylpoly-gamma-glutamate carboxypeptidase >Glutamate carboxypeptidase 2 MWNLLHETDSAVATARRPRWLCAGALVLAGGFFLLGFLFGWFIKSSNEATNITPKHNMKA FLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYP NKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYA RTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVK SYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYY DAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIG TLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFAS WDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKE LKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKN WETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDY AVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFDKSNPIV LRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVD PSKAWGEVKRQIYVAAFTVQAAAETLSEVA >2253 bp ATGTGGAATCTCCTTCACGAAACCGACTCGGCTGTGGCCACCGCGCGCCGCCCGCGCTGG CTGTGCGCTGGGGCGCTGGTGCTGGCGGGTGGCTTCTTTCTCCTCGGCTTCCTCTTCGGG TGGTTTATAAAATCCTCCAATGAAGCTACTAACATTACTCCAAAGCATAATATGAAAGCA TTTTTGGATGAATTGAAAGCTGAGAACATCAAGAAGTTCTTATATAATTTTACACAGATA CCACATTTAGCAGGAACAGAACAAAACTTTCAGCTTGCAAAGCAAATTCAATCCCAGTGG AAAGAATTTGGCCTGGATTCTGTTGAGCTAGCACATTATGATGTCCTGTTGTCCTACCCA AATAAGACTCATCCCAACTACATCTCAATAATTAATGAAGATGGAAATGAGATTTTCAAC ACATCATTATTTGAACCACCTCCTCCAGGATATGAAAATGTTTCGGATATTGTACCACCT TTCAGTGCTTTCTCTCCTCAAGGAATGCCAGAGGGCGATCTAGTGTATGTTAACTATGCA CGAACTGAAGACTTCTTTAAATTGGAACGGGACATGAAAATCAATTGCTCTGGGAAAATT GTAATTGCCAGATATGGGAAAGTTTTCAGAGGAAATAAGGTTAAAAATGCCCAGCTGGCA GGGGCCAAAGGAGTCATTCTCTACTCCGACCCTGCTGACTACTTTGCTCCTGGGGTGAAG TCCTATCCAGATGGTTGGAATCTTCCTGGAGGTGGTGTCCAGCGTGGAAATATCCTAAAT CTGAATGGTGCAGGAGACCCTCTCACACCAGGTTACCCAGCAAATGAATATGCTTATAGG CGTGGAATTGCAGAGGCTGTTGGTCTTCCAAGTATTCCTGTTCATCCAATTGGATACTAT GATGCACAGAAGCTCCTAGAAAAAATGGGTGGCTCAGCACCACCAGATAGCAGCTGGAGA GGAAGTCTCAAAGTGCCCTACAATGTTGGACCTGGCTTTACTGGAAACTTTTCTACACAA AAAGTCAAGATGCACATCCACTCTACCAATGAAGTGACAAGAATTTACAATGTGATAGGT ACTCTCAGAGGAGCAGTGGAACCAGACAGATATGTCATTCTGGGAGGTCACCGGGACTCA TGGGTGTTTGGTGGTATTGACCCTCAGAGTGGAGCAGCTGTTGTTCATGAAATTGTGAGG AGCTTTGGAACACTGAAAAAGGAAGGGTGGAGACCTAGAAGAACAATTTTGTTTGCAAGC TGGGATGCAGAAGAATTTGGTCTTCTTGGTTCTACTGAGTGGGCAGAGGAGAATTCAAGA CTCCTTCAAGAGCGTGGCGTGGCTTATATTAATGCTGACTCATCTATAGAAGGAAACTAC ACTCTGAGAGTTGATTGTACACCGCTGATGTACAGCTTGGTACACAACCTAACAAAAGAG CTGAAAAGCCCTGATGAAGGCTTTGAAGGCAAATCTCTTTATGAAAGTTGGACTAAAAAA AGTCCTTCCCCAGAGTTCAGTGGCATGCCCAGGATAAGCAAATTGGGATCTGGAAATGAT TTTGAGGTGTTCTTCCAACGACTTGGAATTGCTTCAGGCAGAGCACGGTATACTAAAAAT TGGGAAACAAACAAATTCAGCGGCTATCCACTGTATCACAGTGTCTATGAAACATATGAG TTGGTGGAAAAGTTTTATGATCCAATGTTTAAATATCACCTCACTGTGGCCCAGGTTCGA GGAGGGATGGTGTTTGAGCTAGCCAATTCCATAGTGCTCCCTTTTGATTGTCGAGATTAT GCTGTAGTTTTAAGAAAGTATGCTGACAAAATCTACAGTATTTCTATGAAACATCCACAG GAAATGAAGACATACAGTGTATCATTTGATTCACTTTTTTCTGCAGTAAAGAATTTTACA GAAATTGCTTCCAAGTTCAGTGAGAGACTCCAGGACTTTGACAAAAGCAACCCAATAGTA TTAAGAATGATGAATGATCAACTCATGTTTCTGGAAAGAGCATTTATTGATCCATTAGGG TTACCAGACAGGCCTTTTTATAGGCATGTCATCTATGCTCCAAGCAGCCACAACAAGTAT GCAGGGGAGTCATTCCCAGGAATTTATGATGCTCTGTTTGATATTGAAAGCAAAGTGGAC CCTTCCAAGGCCTGGGGAGAAGTGAAGAGACAGATTTATGTTGCAGCCTTCACAGTGCAG GCAGCTGCAGAGACTTTGAGTGAAGTAGCCTAA PF02225 PA PF04389 Peptidase_M28 PF04253 TFR_dimer function peptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:(2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID	" experimental This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. Phenylpropanoic Acids Organic Compounds Phenylpropanoids and Polyketides Phenylpropanoic Acids Indoles 2,4,5-trisubstituted Oxazoles Chlorobenzenes Aryl Chlorides N-substituted Pyrroles Ethers Enolates Polyamines Carboxylic Acids Organochlorides indole or derivative indole 2,4,5-trisubstituted 1,3-oxazole chlorobenzene aryl halide n-substituted pyrrole benzene substituted pyrrole aryl chloride pyrrole azole oxazole carboxylic acid derivative carboxylic acid enolate ether polyamine organohalogen organochloride organonitrogen compound amine logP 5.38 ALOGPS logS -4.5 ALOGPS Water Solubility 1.48e-02 g/l ALOGPS logP 5.08 ChemAxon IUPAC Name (2S)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-indol-5-yl)-2-ethoxypropanoic acid ChemAxon Traditional IUPAC Name (2S)-3-(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}indol-5-yl)-2-ethoxypropanoic acid ChemAxon Molecular Weight 438.903 ChemAxon Monoisotopic Weight 438.134634941 ChemAxon SMILES [H][C@@](CC1=CC2=C(C=C1)N(CC1=C(C)OC(=N1)C1=C(Cl)C=CC=C1)C=C2)(OCC)C(O)=O ChemAxon Molecular Formula C24H23ClN2O4 ChemAxon InChI InChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1 ChemAxon InChIKey InChIKey=PAWOPJKHTZCKMT-QFIPXVFZSA-N ChemAxon Polar Surface Area (PSA) 77.49 ChemAxon Refractivity 128.8 ChemAxon Polarizability 46.95 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.02 ChemAxon pKa (strongest basic) 0.37 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 9549225 PubChem Substance 99443379 ChemSpider 7828145 PDB 208 BE0003728 Nuclear receptor coactivator 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor coactivator 1 Involved in androgen receptor binding Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription factors. Displays histone acetyltransferase activity toward H3 and H4; the relevance of such activity remains however unclear. Plays a central role in creating multisubunit coactivator complexes that act via remodeling of chromatin, and possibly acts by participating in both chromatin remodeling and recruitment of general transcription factors. Required with NCOA2 to control energy balance between white and brown adipose tissues. Required for mediating steroid hormone response. Isoform 2 has a higher thyroid hormone-dependent transactivation activity than isoform 1 and isoform 3 NCOA1 2p23 Nucleus (By similarity) None 6.1 156755.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7668 GeneCards NCOA1 GenBank Gene Database U59302 GenBank Protein Database 1480646 UniProtKB Q15788 UniProt Accession NCOA1_HUMAN NCoA-1 Protein Hin-2 Renal carcinoma antigen NY-REN-52 RIP160 SRC-1 Steroid receptor coactivator 1 >Nuclear receptor coactivator 1 MSGLGDSSSDPANPDSHKRKGSPCDTLASSTEKRRREQENKYLEELAELLSANISDIDSL SVKPDKCKILKKTVDQIQLMKRMEQEKSTTDDDVQKSDISSSSQGVIEKESLGPLLLEAL DGFFFVVNCEGRIVFVSENVTSYLGYNQEELMNTSVYSILHVGDHAEFVKNLLPKSLVNG VPWPQEATRRNSHTFNCRMLIHPPDEPGTENQEACQRYEVMQCFTVSQPKSIQEDGEDFQ SCLICIARRLPRPPAITGVESFMTKQDTTGKIISIDTSSLRAAGRTGWEDLVRKCIYAFF QPQGREPSYARQLFQEVMTRGTASSPSYRFILNDGTMLSAHTKCKLCYPQSPDMQPFIMG IHIIDREHSGLSPQDDTNSGMSIPRVNPSVNPSISPAHGVARSSTLPPSNSNMVSTRINR QQSSDLHSSSHSNSSNSQGSFGCSPGSQIVANVALNQGQASSQSSNPSLNLNNSPMEGTG ISLAQFMSPRRQVTSGLATRPRMPNNSFPPNISTLSSPVGMTSSACNNNNRSYSNIPVTS LQGMNEGPNNSVGFSASSPVLRQMSSQNSPSRLNIQPAKAESKDNKEIASILNEMIQSDN SSSDGKPLDSGLLHNNDRLSDGDSKYSQTSHKLVQLLTTTAEQQLRHADIDTSCKDVLSC TGTSNSASANSSGGSCPSSHSSLTERHKILHRLLQEGSPSDITTLSVEPDKKDSASTSVS VTGQVQGNSSIKLELDASKKKESKDHQLLRYLLDKDEKDLRSTPNLSLDDVKVKVEKKEQ MDPCNTNPTPMTKPTPEEIKLEAQSQFTADLDQFDQLLPTLEKAAQLPGLCETDRMDGAV TSVTIKSEILPASLQSATARPTSRLNRLPELELEAIDNQFGQPGTGDQIPWTNNTVTAIN QSKSEDQCISSQLDELLCPPTTVEGRNDEKALLEQLVSFLSGKDETELAELDRALGIDKL VQGGGLDVLSERFPPQQATPPLIMEERPNLYSQPYSSPSPTANLPSPFQGMVRQKPSLGT MPVQVTPPRGAFSPGMGMQPRQTLNRPPAAPNQLRLQLQQRLQGQQQLIHQNRQAILNQF AATAPVGINMRSGMQQQITPQPPLNAQMLAQRQRELYSQQHRQRQLIQQQRAMLMRQQSF GNNLPPSSGLPVQMGNPRLPQGAPQQFPYPPNYGTNPGTPPASTSPFSQLAANPEASLAN RNSMVSRGMTGNIGGQFGTGINPQMQQNVFQYPGAGMVPQGEANFAPSLSPGSSMVPMPI PPPQSSLLQQTPPASGYQSPDMKAWQQGAIGNNNVFSQAVQNQPTPAQPGVYNNMSITVS MAGGNTNVQNMNPMMAQMQMSSLQMPGMNTVCPEQINDPALRHTGLYCNQLSSTDLLKTE ADGTQQVQQVQVFADVQCTVNLVGGDPYLNQPGPLGTQKPTSGPQTPQAQQKSLLQQLLT E >4323 bp ATGAGTGGCCTCGGGGACAGTTCATCCGACCCTGCTAACCCAGACTCACATAAGAGGAAA GGATCGCCATGTGACACACTGGCATCAAGCACGGAAAAGAGGCGCAGGGAGCAAGAAAAT AAATATTTAGAAGAACTAGCTGAGTTACTGTCTGCCAACATTAGTGACATTGACAGCTTG AGTGTAAAACCAGACAAATGCAAGATTTTGAAGAAAACAGTCGATCAGATACAGCTAATG AAGAGAATGGAACAAGAGAAATCAACAACTGATGACGATGTACAGAAATCAGACATCTCA TCAAGTAGTCAAGGAGTGATAGAAAAGGAATCCTTGGGACCCCTTCTTTTGGAGGCTTTG GATGGATTTTTCTTTGTTGTGAACTGTGAAGGGAGAATTGTATTTGTGTCAGAGAATGTA ACCAGCTACTTAGGTTACAATCAGGAGGAATTAATGAATACCAGCGTCTACAGCATACTG CACGTGGGGGATCATGCAGAATTTGTGAAGAATCTGCTACCAAAATCACTAGTAAATGGA GTTCCTTGGCCTCAAGAGGCAACACGACGAAATAGCCATACCTTTAACTGCAGGATGCTA ATTCACCCTCCAGATGAGCCAGGGACCGAGAACCAAGAAGCTTGCCAGCGTTATGAAGTA ATGCAGTGTTTCACTGTGTCACAGCCAAAATCAATTCAAGAGGATGGAGAAGATTTCCAG TCATGTCTGATTTGTATTGCACGGCGATTACCTCGGCCTCCAGCTATTACGGGTGTAGAA TCCTTTATGACCAAGCAAGATACTACAGGTAAAATCATCTCTATTGATACTAGTTCCCTG AGAGCTGCTGGCAGAACTGGTTGGGAAGATTTAGTGAGGAAGTGCATTTATGCTTTTTTC CAACCTCAGGGCAGAGAACCATCTTATGCCAGACAGCTGTTCCAAGAAGTGATGACTCGT GGCACTGCCTCCAGCCCCTCCTATAGATTCATATTGAATGATGGGACAATGCTTAGCGCC CACACCAAGTGTAAACTTTGCTACCCTCAAAGTCCAGACATGCAACCTTTCATCATGGGA ATTCATATCATCGACAGGGAGCACAGTGGGCTTTCTCCTCAAGATGACACTAATTCTGGA ATGTCAATTCCCCGAGTAAATCCCTCGGTCAATCCTAGTATCTCTCCAGCTCATGGTGTG GCTCGTTCATCCACATTGCCACCATCCAACAGCAACATGGTATCCACCAGAATAAACCGC CAGCAGAGCTCAGACCTTCATAGCAGCAGTCATAGTAATTCTAGCAACAGCCAAGGAAGT TTCGGATGCTCACCCGGAAGTCAGATTGTAGCCAATGTTGCCTTAAACCAAGGACAGGCC AGTTCACAGAGCAGTAATCCCTCTTTAAACCTCAATAATTCTCCTATGGAAGGTACAGGA ATATCCCTAGCACAGTTCATGTCTCCAAGGAGACAGGTTACTTCTGGATTGGCAACAAGG CCCAGGATGCCAAACAATTCCTTTCCTCCTAATATTTCGACATTAAGCTCTCCCGTTGGC ATGACAAGTAGTGCCTGTAATAATAATAACCGATCTTATTCAAACATCCCAGTAACATCT TTACAGGGTATGAATGAAGGACCCAATAACTCCGTTGGCTTCTCTGCCAGTTCTCCAGTC CTCAGGCAGATGAGCTCACAGAATTCACCTAGCAGATTAAATATACAACCAGCAAAAGCT GAGTCCAAAGATAACAAAGAGATTGCCTCAATTTTAAATGAAATGATTCAATCTGACAAC AGCTCTAGTGATGGCAAACCTCTGGATTCAGGGCTTCTGCATAACAATGACAGACTTTCA GATGGAGACAGTAAATACTCTCAAACCAGTCACAAACTAGTGCAGCTTTTGACAACAACT GCCGAACAGCAGTTACGGCATGCTGATATAGACACAAGCTGCAAAGATGTCCTGTCTTGC ACAGGCACTTCCAACTCTGCCTCTGCTAACTCTTCAGGAGGTTCTTGTCCCTCTTCTCAT AGCTCATTGACAGAACGGCATAAAATTCTACACCGGCTCTTACAGGAGGGTAGCCCCTCA GATATCACCACTTTGTCTGTCGAGCCTGATAAAAAGGACAGTGCATCTACTTCTGTGTCA GTGACTGGACAGGTACAAGGAAACTCCAGTATAAAACTAGAACTGGATGCTTCAAAGAAA AAAGAATCAAAAGACCATCAGCTCCTACGCTATCTTTTAGATAAAGATGAGAAAGATTTA AGATCAACTCCAAACCTGAGCCTGGATGATGTAAAGGTGAAAGTGGAAAAGAAAGAACAG ATGGATCCATGTAATACAAACCCAACCCCAATGACCAAACCCACTCCTGAGGAAATAAAA CTGGAGGCCCAGAGCCAGTTTACAGCTGACCTTGACCAGTTTGATCAGTTACTGCCCACG CTGGAGAAGGCAGCACAGTTGCCAGGCTTATGTGAGACAGACAGGATGGATGGTGCGGTC ACCAGTGTAACCATCAAATCGGAGATCCTGCCAGCTTCACTTCAGTCCGCCACTGCCAGA CCCACTTCCAGGCTAAATAGATTACCTGAGCTGGAATTGGAAGCAATTGATAACCAATTT GGACAACCAGGAACAGGCGATCAGATTCCATGGACAAATAATACAGTGACAGCTATAAAT CAGAGTAAATCAGAAGACCAGTGTATTAGCTCACAATTAGATGAGCTTCTCTGTCCACCC ACAACAGTAGAAGGGAGAAATGATGAGAAGGCTCTTCTTGAACAGCTGGTATCCTTCCTT AGTGGCAAAGATGAAACTGAGCTAGCTGAACTAGACAGAGCTCTGGGAATTGACAAACTT GTTCAGGGGGGTGGATTAGATGTATTATCAGAGAGATTTCCACCACAACAAGCAACGCCA CCTTTGATCATGGAAGAAAGACCCAACCTTTATTCCCAGCCTTACTCTTCTCCTTCTCCT ACTGCCAATCTCCCTAGCCCTTTCCAAGGCATGGTCAGGCAAAAACCTTCACTGGGGACG ATGCCTGTTCAAGTAACACCTCCCCGAGGTGCTTTTTCACCTGGCATGGGCATGCAGCCC AGGCAAACTCTAAACAGACCTCCGGCTGCACCTAACCAGCTTCGACTTCAACTACAGCAG CGATTACAGGGACAACAGCAGTTGATACACCAAAATCGGCAAGCTATCTTAAACCAGTTT GCAGCAACTGCTCCTGTTGGCATCAATATGAGATCAGGCATGCAACAGCAAATTACACCT CAGCCACCCCTGAATGCTCAAATGTTGGCACAACGTCAGCGGGAACTGTACAGTCAACAG CACCGACAGAGGCAGCTAATACAGCAGCAAAGAGCCATGCTTATGAGGCAGCAAAGCTTT GGGAACAACCTCCCTCCCTCATCTGGACTACCAGTTCAAATGGGGAACCCCCGTCTTCCT CAGGGTGCTCCACAGCAATTCCCCTATCCACCAAACTATGGTACAAATCCAGGAACCCCA CCTGCTTCTACCAGCCCGTTTTCACAACTAGCAGCAAATCCTGAAGCATCCTTGGCCAAC CGCAACAGCATGGTGAGCAGAGGCATGACAGGAAACATAGGAGGACAGTTTGGCACTGGA ATCAATCCTCAGATGCAGCAGAATGTCTTCCAGTATCCAGGAGCAGGAATGGTTCCCCAA GGTGAGGCCAACTTTGCTCCATCTCTAAGCCCTGGGAGCTCCATGGTGCCGATGCCAATC CCTCCTCCTCAGAGTTCTCTGCTCCAGCAAACTCCACCTGCCTCCGGGTATCAGTCACCA GACATGAAGGCCTGGCAGCAAGGAGCGATAGGAAACAACAATGTGTTCAGTCAAGCTGTC CAGAACCAGCCCACGCCTGCACAGCCAGGAGTATACAACAACATGAGCATCACCGTTTCC ATGGCAGGTGGAAATACGAATGTTCAGAACATGAACCCAATGATGGCCCAGATGCAGATG AGCTCTTTGCAGATGCCAGGAATGAACACTGTGTGCCCTGAGCAGATAAATGATCCCGCA CTGAGACACACAGGCCTCTACTGCAACCAGCTCTCATCCACTGACCTTCTCAAAACAGAA GCAGATGGAACCCAGGTGCAACAGGTTCAGGTGTTTGCTGACGTCCAGTGTACAGTGAAT CTGGTAGGCGGGGACCCTTACCTGAACCAGCCTGGTCCACTGGGAACTCAAAAGCCCACG TCAGGACCACAGACCCCCCAGGCCCAGCAGAAGAGCCTCCTTCAGCAGCTACTGACTGAA TAA PF00989 PAS PF00010 HLH PF07469 DUF1518 PF08815 Nuc_rec_co-act PF08832 SRC-1 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function signal transducer activity function transcription factor binding function transcription regulator activity function transcription cofactor activity function transcription coactivator activity function binding function protein binding process cellular process process cell communication process signal transduction process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription BE0000215 Peroxisome proliferator-activated receptor gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor gamma Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis PPARG 3p25 Nucleus None 5.77 57621.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9236 GenAtlas PPARG GeneCards PPARG GenBank Gene Database U79012 GenBank Protein Database 1711117 IUPHAR 595 Guide to Pharmacology 86 UniProtKB P37231 UniProt Accession PPARG_HUMAN PPAR-gamma >Peroxisome proliferator-activated receptor gamma MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSF DIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKT QLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNC RIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLR ALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQE QSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLAS LMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVII LSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL LQVIKKTETDMSLHPLLQEIYKDLY >1518 bp ATGGGTGAAACTCTGGGAGATTCTCCTATTGACCCAGAAAGCGATTCCTTCACTGATACA CTGTCTGCAAACATATCACAAGAAATGACCATGGTTGACACAGAGATGCCATTCTGGCCC ACCAACTTTGGGATCAGCTCCGTGGATCTCTCCGTAATGGAAGACCACTCCCACTCCTTT GATATCAAGCCCTTCACTACTGTTGACTTCTCCAGCATTTCTACTCCACATTACGAAGAC ATTCCATTCACAAGAACAGATCCAGTGGTTGCAGATTACAAGTATGACCTGAAACTTCAA GAGTACCAAAGTGCAATCAAAGTGGAGCCTGCATCTCCACCTTATTATTCTGAGAAGACT CAGCTCTACAATAAGCCTCATGAAGAGCCTTCCAACTCCCTCATGGCAATTGAATGTCGT GTCTGTGGAGATAAAGCTTCTGGATTTCACTATGGAGTTCATGCTTGTGAAGGATGCAAG GGTTTCTTCCGGAGAACAATCAGATTGAAGCTTATCTATGACAGATGTGATCTTAACTGT CGGATCCACAAAAAAAGTAGAAATAAATGTCAGTACTGTCGGTTTCAGAAATGCCTTGCA GTGGGGATGTCTCATAATGCCATCAGGTTTGGGCGGATGCCACAGGCCGAGAAGGAGAAG CTGTTGGCGGAGATCTCCAGTGATATCGACCAGCTGAATCCAGAGTCCGCTGACCTCCGG GCCCTGGCAAAACATTTGTATGACTCATACATAAAGTCCTTCCCGCTGACCAAAGCAAAG GCGAGGGCGATCTTGACAGGAAAGACAACAGACAAATCACCATTCGTTATCTATGACATG AATTCCTTAATGATGGGAGAAGATAAAATCAAGTTCAAACACATCACCCCCCTGCAGGAG CAGAGCAAAGAGGTGGCCATCCGCATCTTTCAGGGCTGCCAGTTTCGCTCCGTGGAGGCT GTGCAGGAGATCACAGAGTATGCCAAAAGCATTCCTGGTTTTGTAAATCTTGACTTGAAC GACCAAGTAACTCTCCTCAAATATGGAGTCCACGAGATCATTTACACAATGCTGGCCTCC TTGATGAATAAAGATGGGGTTCTCATATCCGAGGGCCAAGGCTTCATGACAAGGGAGTTT CTAAAGAGCCTGCGAAAGCCTTTTGGTGACTTTATGGAGCCCAAGTTTGAGTTTGCTGTG AAGTTCAATGCACTGGAATTAGATGACAGCGACTTGGCAATATTTATTGCTGTCATTATT CTCAGTGGAGACCGCCCAGGTTTGCTGAATGTGAAGCCCATTGAAGACATTCAAGACAAC CTGCTACAAGCCCTGGAGCTCCAGCTGAAGCTGAACCACCCTGAGTCCTCACAGCTGTTT GCCAAGCTGCTCCAGAAAATGACAGACCTCAGACAGATTGTCACGGAACACGTGCAGCTA CTGCAGGTGATCAAGAAGACGGAGACAGACATGAGTCTTCACCCGCTCCTGCAGGAGATC TACAAGGACTTGTACTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Benzonitriles Phenol Ethers Alkyl Aryl Ethers Fluorobenzenes Chlorobenzenes Aryl Chlorides Aryl Fluorides Tertiary Alcohols Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Nitriles Polyamines Organofluorides Alkyl Fluorides Organochlorides Aldehydes phenol ether benzonitrile fluorobenzene alkyl aryl ether chlorobenzene aryl chloride aryl fluoride aryl halide tertiary alcohol secondary carboxylic acid amide carboxamide group polyamine carbonitrile carboxylic acid derivative enolate ether nitrile carboxylic acid organonitrogen compound organohalogen organochloride organofluoride amine alkyl halide alkyl fluoride alcohol aldehyde logP 3.68 ALOGPS logS -5 ALOGPS Water Solubility 4.26e-03 g/l ALOGPS logP 4.16 ChemAxon IUPAC Name (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide ChemAxon Traditional IUPAC Name (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide ChemAxon Molecular Weight 416.754 ChemAxon Monoisotopic Weight 416.055082819 ChemAxon SMILES C[C@](O)(COC1=CC=C(Cl)C(F)=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F ChemAxon Molecular Formula C18H13ClF4N2O3 ChemAxon InChI InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1 ChemAxon InChIKey InChIKey=SSFVOEAXHZGTRJ-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 82.35 ChemAxon Refractivity 94.35 ChemAxon Polarizability 36.22 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.95 ChemAxon pKa (strongest basic) -4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24892822 PubChem Substance 99443890 ChemSpider 24715019 PDB B5R BE0000132 Androgen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Androgen receptor Involved in DNA binding The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Activated, but not phosphorylated, by HIPK3 AR Xq11.2-q12 Nucleus None 6.38 98990.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:644 GenAtlas AR GeneCards AR GenBank Gene Database M20132 GenBank Protein Database 178628 IUPHAR 628 Guide to Pharmacology 107 UniProtKB P10275 UniProt Accession ANDR_HUMAN Dihydrotestosterone receptor >Androgen receptor MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQ QQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSA LECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLK DILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKA VSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKS TEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSR DYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGP GSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPY GYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLE TARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRND CTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLT VSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRM YSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDR IIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIIS VQVPKILSGKVKPIYFHTQ >2760 bp ATGGAAGTGCAGTTAGGGCTGGGAAGGGTCTACCCTCGGCCGCCGTCCAAGACCTACCGA GGAGCTTTCCAGAATCTGTTCCAGAGCGTGCGCGAAGTGATCCAGAACCCGGGCCCCAGG CACCCAGAGGCCGCGAGCGCAGCACCTCCCGGCGCCAGTTTGCTGCTGCTGCAGCAGCAG CAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAAGAGACT AGCCCCAGGCAGCAGCAGCAGCAGCAGGGTGAGGATGGTTCTCCCCAAGCCCATCGTAGA GGCCCCACAGGCTACCTGGTCCTGGATGAGGAACAGCAACCTTCACAGCCGCAGTCGGCC CTGGAGTGCCACCCCGAGAGAGGTTGCGTCCCAGAGCCTGGAGCCGCCGTGGCCGCCAGC AAGGGGCTGCCGCAGCAGCTGCCAGCACCTCCGGACGAGGATGACTCAGCTGCCCCATCC ACGTTGTCCCTGCTGGGCCCCACTTTCCCCGGCTTAAGCAGCTGCTCCGCTGACCTTAAA GACATCCTGAGCGAGGCCAGCACCATGCAACTCCTTCAGCAACAGCAGCAGGAAGCAGTA TCCGAAGGCAGCAGCAGCGGGAGAGCGAGGGAGGCCTCGGGGGCTCCCACTTCCTCCAAG GACAATTACTTAGGGGGCACTTCGACCATTTCTGACAACGCCAAGGAGTTGTGTAAGGCA GTGTCGGTGTCCATGGGCCTGGGTGTGGAGGCGTTGGAGCATCTGAGTCCAGGGGAACAG CTTCGGGGGGATTGCATGTACGCCCCACTTTTGGGAGTTCCACCCGCTGTGCGTCCCACT CCTTGTGCCCCATTGGCCGAATGCAAAGGTTCTCTGCTAGACGACAGCGCAGGCAAGAGC ACTGAAGATACTGCTGAGTATTCCCCTTTCAAGGGAGGTTACACCAAAGGGCTAGAAGGC GAGAGCCTAGGCTGCTCTGGCAGCGCTGCAGCAGGGAGCTCCGGGACACTTGAACTGCCG TCTACCCTGTCTCTCTACAAGTCCGGAGCACTGGACGAGGCAGCTGCGTACCAGAGTCGC GACTACTACAACTTTCCACTGGCTCTGGCCGGACCGCCGCCCCCTCCGCCGCCTCCCCAT CCCCACGCTCGCATCAAGCTGGAGAACCCGCTGGACTACGGCAGCGCCTGGGCGGCTGCG GCGGCGCAGTGCCGCTATGGGGACCTGGCGAGCCTGCATGGCGCGGGTGCAGCGGGACCC GGTTCTGGGTCACCCTCAGCCGCCGCTTCCTCATCCTGGCACACTCTCTTCACAGCCGAA GAAGGCCAGTTGTATGGACCGTGTGGTGGTGGTGGGGGTGGTGGCGGCGGCGGCGGCGGC GGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGAGGCGGGAGCTGTAGCCCCCTAC GGCTACACTCGGCCCCCTCAGGGGCTGGCGGGCCAGGAAAGCGACTTCACCGCACCTGAT GTGTGGTACCCTGGCGGCATGGTGAGCAGAGTGCCCTATCCCAGTCCCACTTGTGTCAAA AGCGAAATGGGCCCCTGGATGGATAGCTACTCCGGACCTTACGGGGACATGCGTTTGGAG ACTGCCAGGGACCATGTTTTGCCCATTGACTATTACTTTCCACCCCAGAAGACCTGCCTG ATCTGTGGAGATGAAGCTTCTGGGTGTCACTATGGAGCTCTCACATGTGGAAGCTGCAAG GTCTTCTTCAAAAGAGCCGCTGAAGGGAAACAGAAGTACCTGTGCGCCAGCAGAAATGAT TGCACTATTGATAAATTCCGAAGGAAAAATTGTCCATCTTGTCGTCTTCGGAAATGTTAT GAAGCAGGGATGACTCTGGGAGCCCGGAAGCTGAAGAAACTTGGTAATCTGAAACTACAG GAGGAAGGAGAGGCTTCCAGCACCACCAGCCCCACTGAGGAGACAACCCAGAAGCTGACA GTGTCACACATTGAAGGCTATGAATGTCAGCCCATCTTTCTGAATGTCCTGGAAGCCATT GAGCCAGGTGTAGTGTGTGCTGGACACGACAACAACCAGCCCGACTCCTTTGCAGCCTTG CTCTCTAGCCTCAATGAACTGGGAGAGAGACAGCTTGTACACGTGGTCAAGTGGGCCAAG GCCTTGCCTGGCTTCCGCAACTTACACGTGGACGACCAGATGGCTGTCATTCAGTACTCC TGGATGGGGCTCATGGTGTTTGCCATGGGCTGGCGATCCTTCACCAATGTCAACTCCAGG ATGCTCTACTTCGCCCCTGATCTGGTTTTCAATGAGTACCGCATGCACAAGTCCCGGATG TACAGCCAGTGTGTCCGAATGAGGCACCTCTCTCAAGAGTTTGGATGGCTCCAAATCACC CCCCAGGAATTCCTGTGCATGAAAGCACTGCTACTCTTCAGCATTATTCCAGTGGATGGG CTGAAAAATCAAAAATTCTTTGATGAACTTCGAATGAACTACATCAAGGAACTCGATCGT ATCATTGCATGCAAAAGAAAAAATCCCACATCCTGCTCAAGACGCTTCTACCAGCTCACC AAGCTCCTGGACTCCGTGCAGCCTATTGCGAGAGAGCTGCATCAGTTCACTTTTGACCTG CTAATCAAGTCACACATGGTGAGCGTGGACTTTCCGGAAATGATGGCAGAGATCATCTCT GTGCAAGTGCCCAAGATCCTTTCTGGGAAAGTCAAGCCCATCTATTTCCACACCCAGTGA PF00104 Hormone_recep PF00105 zf-C4 PF02166 Androgen_recep component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function steroid binding function ligand-dependent nuclear receptor activity function androgen receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid	" experimental This compound belongs to the fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Fluorenes Organic Compounds Benzenoids Fluorenes Benzene and Substituted Derivatives Oxime Ethers Enolates Carboxylic Acids Polyamines benzene oxime ether enolate carboxylic acid carboxylic acid derivative polyamine organonitrogen compound logP 3 ALOGPS logS -4.3 ALOGPS Water Solubility 1.45e-02 g/l ALOGPS logP 3.42 ChemAxon IUPAC Name (2S)-3-({[(9E)-9H-fluoren-9-ylidene]amino}oxy)-2-methylpropanoic acid ChemAxon Traditional IUPAC Name (2S)-3-{[(9E)-fluoren-9-ylideneamino]oxy}-2-methylpropanoic acid ChemAxon Molecular Weight 281.3059 ChemAxon Monoisotopic Weight 281.105193351 ChemAxon SMILES [H][C@](C)(CON=C1C2=C(C=CC=C2)C2=C1C=CC=C2)C(O)=O ChemAxon Molecular Formula C17H15NO3 ChemAxon InChI InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1 ChemAxon InChIKey InChIKey=ZHFDVDMCVXUGGF-NSHDSACASA-N ChemAxon Polar Surface Area (PSA) 58.89 ChemAxon Refractivity 79.37 ChemAxon Polarizability 30.33 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.25 ChemAxon pKa (strongest basic) 3.39 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937059 PubChem Substance 99443672 PDB 6BD BE0000337 Transthyretin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Transthyretin Involved in steroid binding Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain TTR 18q12.1 Secreted protein None 5.58 15887.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12405 GenAtlas TTR GeneCards TTR GenBank Gene Database K02091 GenBank Protein Database 189582 UniProtKB P02766 UniProt Accession TTHY_HUMAN ATTR Prealbumin TBPA Transthyretin precursor TTR >Transthyretin precursor MASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDT WEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDS GPRRYTIAALLSPYSYSTTAVVTNPKE >444 bp ATGGCTTCTCATCGTCTGCTCCTCCTCTGCCTTGCTGGACTGGTATTTGTGTCTGAGGCT GGCCCTACGGGCACCGGTGAATCCAAGTGTCCTCTGATGGTCAAAGTTCTAGATGCTGTC CGAGGCAGTCCTGCCATCAATGTGGCCGTGCATGTGTTCAGAAAGGCTGCTGATGACACC TGGGAGCCATTTGCCTCTGGGAAAACCAGTGAGTCTGGAGAGCTGCATGGGCTCACAACT GAGGAGGAATTTGTAGAAGGGATATACAAAGTGGAAATAGACACCAAATCTTACTGGAAG GCACTTGGCATCTCCCCATTCCATGAGCATGCAGAGGTGGTATTCACAGCCAACGACTCC GGCCCCCGCCGCTACACCATTGCCGCCCTGCTGAGCCCCTACTCCTATTCCACCACGGCT GTCGTCACCAATCCCAAGGAATGA PF00576 Transthyretin function carrier activity function steroid binding function binding function transporter activity process physiological process process cellular physiological process process transport "
drug:(2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid	" experimental This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. Phenylpropanoic Acids Organic Compounds Phenylpropanoids and Polyketides Phenylpropanoic Acids Phenylpropylamines Polyamines Enolates Carboxylic Acids Monoalkylamines benzene carboxylic acid enolate polyamine carboxylic acid derivative amine primary amine primary aliphatic amine organonitrogen compound logP -0.11 ALOGPS logS -3.7 ALOGPS Water Solubility 7.09e-02 g/l ALOGPS logP 1.5 ChemAxon IUPAC Name (2S)-3-{[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl}-2-benzylpropanoic acid ChemAxon Traditional IUPAC Name (2S)-3-[(1S)-1-amino-3-phenylpropyl(hydroxy)phosphoryl]-2-benzylpropanoic acid ChemAxon Molecular Weight 361.3719 ChemAxon Monoisotopic Weight 361.144294773 ChemAxon SMILES [H][C@@](CC1=CC=CC=C1)(C[P@](O)(=O)[C@]([H])(N)CCC1=CC=CC=C1)C(O)=O ChemAxon Molecular Formula C19H24NO4P ChemAxon InChI InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18+/m1/s1 ChemAxon InChIKey InChIKey=QELOIXSGJMIHBZ-MSOLQXFVSA-N ChemAxon Polar Surface Area (PSA) 100.62 ChemAxon Refractivity 97.68 ChemAxon Polarizability 37.12 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) -0.057 ChemAxon pKa (strongest basic) 9.92 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25138289 PubChem Substance 99443919 ChemSpider 23296554 PDB BEY BE0003882 Cytosol aminopeptidase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytosol aminopeptidase Amino acid transport and metabolism Presumably involved in the processing and regular turnover of intracellular proteins. Catalyzes the removal of unsubstituted N-terminal amino acids from various peptides LAP3 4p15.32 Cytoplasm None 8.05 56165.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:18449 GeneCards LAP3 GenBank Gene Database AF061738 GenBank Protein Database 4335941 UniProtKB P28838 UniProt Accession AMPL_HUMAN LAP Leucine aminopeptidase Leucine aminopeptidase 3 Leucyl aminopeptidase Peptidase S Proline aminopeptidase Prolyl aminopeptidase >Cytosol aminopeptidase MFLLPLPAAGRVVVRRLAVRRFGSRSLSTADMTKGLVLGIYSKEKEDDVPQFTSAGENFD KLLAGKLRETLNISGPPLKAGKTRTFYGLHQDFPSVVLVGLGKKAAGIDEQENWHEGKEN IRAAVAAGCRQIQDLELSSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKKKMAVSAKLYGS GDQEAWQKGVLFASGQNLARQLMETPANEMTPTRFAEIIEKNLKSASSKTEVHIRPKSWI EEQAMGSFLSVAKGSDEPPVFLEIHYKGSPNANEPPLVFVGKGITFDSGGISIKASANMD LMRADMGGAATICSAIVSAAKLNLPINIIGLAPLCENMPSGKANKPGDVVRAKNGKTIQV DNTDAEGRLILADALCYAHTFNPKVILNAATLTGAMDVALGSGATGVFTNSSWLWNKLFE ASIETGDRVWRMPLFEHYTRQVVDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHL DIAGVMTNKDEVPYLRKGMTGRPTRTLIEFLLRFSQDNA >1560 bp ATGTTCTTGCTGCCTCTTCCGGCTGCGGGGCGAGTAGTCGTCCGACGTCTGGCCGTAGTA CGTTCTGGGAGCCGGAGTCTCTCCACCGCAGACATGACGAAGGGCCTTGTTTTAGGAATC TATTCCAAAGAAAAAGAAGATGATGTGCCACAGTTCACAAGTGCAGGAGAGAATTTTGAT AAATTGTTAGCTGGAAAGCTGAGAGAGACTTTGAACATATCTGGACCACCTCTGAAGGCA GGGAAGACTCGAACCTTTTATGGTCTGCATCAGGACTTCCCCAGCGTGGTGCTAGTTGGC CTCGGCAAAAAGGCAGCTGGAATCGACGAACAGGAAAACTGGCATGAAGGCAAAGAAAAC ATCAGAGCTGCTGTTGCAGCGGGGTGCAGGCAGATTCAAGACCTGGAGCTCTCGTCTGTG GAGGTGGATCCCTGTGGAGACGCTCAGGCTGCTGCGGAGGGAGCGGTGCTTGGTCTCTAT GAATACGATGACCTAAAGCAAAAAAAGAAGATGGCTGTGTCGGCAAAGCTCTATGGAAGT GGGGATCAGGAGGCCTGGCAGAAAGGAGTCCTGTTTGCTTCTGGGCAGAACTTGGCACGC CAATTGATGGAGACGCCAGCCAATGAGATGACGCCAACCAGATTTGCCGAAATTATTGAG AAGAATCTCAAAAGTGCTAGTAGTAAAACCGAGGTCCATATCAGACCCAAGTCTTGGATT GAGGAACAGGCAATGGGATCATTCCTCAGTGTGGCCAAAGGATCTGACGAGCCCCCAGTC TTCTTGGAAATTCACTACAAAGGCAGCCCCAATGCAAACGAACCACCCCTGGTGTTTGTT GGGAAAGGAATTACCTTTGACAGTGGTGGTATCTCCATCAAGGCTTCTGCAAATATGGAC CTCATGAGGGCTGACATGGGAGGAGCTGCAACTATATGCTCAGCCATCGTGTCTGCTGCA AAGTTAAATTTGCCCATTAATATTATAGGTCTGGCCCCTCTTTGTGAAAATATGCCCAGC GGCAAGGCCAACAAGCCGGGGGATGTTGTTAGAGCCAAAAACGGGAAGACCATCCAGGTT GATAACACTGATGCTGAGGGGAGGCTCATACTGGCTGATGCGCTCTGTTACGCACACACG TTTAACCCGAAGGTCATCCTCAATGCCGCCACCTTAACAGGTGCCATGGATGTAGCTTTG GGATCAGGTGCCACTGGGGTCTTTACCAATTCATCCTGGCTCTGGAACAAACTCTTCGAG GCCAGCATTGAAACAGGGGACCGTGTCTGGAGGATGCCTCTCTTCGAACATTATACAAGA CAGGTTGTAGATTGCCAGCTTGCTGATGTTAACAACATTGGAAAATACAGATCTGCAGGA GCATGTACAGCTGCAGCATTCCTGAAAGAATTCGTAACTCATCCTAAGTGGGCACATTTA GACATAGCAGGCGTGATGACCAACAAAGATGAAGTTCCCTATCTACGGAAAGGCATGACT GGGAGGCCCACAAGGACTCTCATTGAGTTCTTACTTCGTTTCAGTCAAGACAATGCTTAG PF00883 Peptidase_M17 PF02789 Peptidase_M17_N component cell component intracellular component cytoplasm function exopeptidase activity function ion binding function manganese ion binding function cation binding function aminopeptidase activity function transition metal ion binding function leucyl aminopeptidase activity function binding function catalytic activity function peptidase activity function hydrolase activity process physiological process process protein metabolism process cellular protein metabolism process metabolism process proteolysis process macromolecule metabolism "
drug:(2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Nitrobenzenes Phenol Ethers Alkyl Aryl Ethers Tertiary Alcohols Nitronic Acids Nitro Compounds Secondary Carboxylic Acid Amides Polyamines Organic Oxoazanium Compounds Carboxylic Acids Enolates Alkyl Fluorides Organofluorides Aldehydes phenol ether alkyl aryl ether tertiary alcohol secondary carboxylic acid amide nitro compound carboxamide group nitronic acid polyamine enolate carboxylic acid derivative carboxylic acid organic oxoazanium ether organohalogen organofluoride amine alcohol alkyl halide alkyl fluoride organonitrogen compound aldehyde logP 2.61 ALOGPS logS -5.6 ALOGPS Water Solubility 1.09e-03 g/l ALOGPS logP 2.74 ChemAxon IUPAC Name (2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide ChemAxon Traditional IUPAC Name (2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide ChemAxon Molecular Weight 441.3579 ChemAxon Monoisotopic Weight 441.114769938 ChemAxon SMILES CC(=O)NC1=CC=C(OC[C@](C)(O)C(=O)NC2=CC(=C(C=C2)[N+]([O-])=O)C(F)(F)F)C=C1 ChemAxon Molecular Formula C19H18F3N3O6 ChemAxon InChI InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1 ChemAxon InChIKey InChIKey=YVXVTLGIDOACBJ-SFHVURJKSA-N ChemAxon Polar Surface Area (PSA) 133.48 ChemAxon Refractivity 105.8 ChemAxon Polarizability 40.1 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.77 ChemAxon pKa (strongest basic) -4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9824562 PubChem Substance 99443894 ChemSpider 8000309 PDB B68 BE0000132 Androgen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Androgen receptor Involved in DNA binding The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Activated, but not phosphorylated, by HIPK3 AR Xq11.2-q12 Nucleus None 6.38 98990.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:644 GenAtlas AR GeneCards AR GenBank Gene Database M20132 GenBank Protein Database 178628 IUPHAR 628 Guide to Pharmacology 107 UniProtKB P10275 UniProt Accession ANDR_HUMAN Dihydrotestosterone receptor >Androgen receptor MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQ QQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSA LECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLK DILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKA VSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKS TEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSR DYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGP GSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPY GYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLE TARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRND CTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLT VSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRM YSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDR IIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIIS VQVPKILSGKVKPIYFHTQ >2760 bp ATGGAAGTGCAGTTAGGGCTGGGAAGGGTCTACCCTCGGCCGCCGTCCAAGACCTACCGA GGAGCTTTCCAGAATCTGTTCCAGAGCGTGCGCGAAGTGATCCAGAACCCGGGCCCCAGG CACCCAGAGGCCGCGAGCGCAGCACCTCCCGGCGCCAGTTTGCTGCTGCTGCAGCAGCAG CAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAAGAGACT AGCCCCAGGCAGCAGCAGCAGCAGCAGGGTGAGGATGGTTCTCCCCAAGCCCATCGTAGA GGCCCCACAGGCTACCTGGTCCTGGATGAGGAACAGCAACCTTCACAGCCGCAGTCGGCC CTGGAGTGCCACCCCGAGAGAGGTTGCGTCCCAGAGCCTGGAGCCGCCGTGGCCGCCAGC AAGGGGCTGCCGCAGCAGCTGCCAGCACCTCCGGACGAGGATGACTCAGCTGCCCCATCC ACGTTGTCCCTGCTGGGCCCCACTTTCCCCGGCTTAAGCAGCTGCTCCGCTGACCTTAAA GACATCCTGAGCGAGGCCAGCACCATGCAACTCCTTCAGCAACAGCAGCAGGAAGCAGTA TCCGAAGGCAGCAGCAGCGGGAGAGCGAGGGAGGCCTCGGGGGCTCCCACTTCCTCCAAG GACAATTACTTAGGGGGCACTTCGACCATTTCTGACAACGCCAAGGAGTTGTGTAAGGCA GTGTCGGTGTCCATGGGCCTGGGTGTGGAGGCGTTGGAGCATCTGAGTCCAGGGGAACAG CTTCGGGGGGATTGCATGTACGCCCCACTTTTGGGAGTTCCACCCGCTGTGCGTCCCACT CCTTGTGCCCCATTGGCCGAATGCAAAGGTTCTCTGCTAGACGACAGCGCAGGCAAGAGC ACTGAAGATACTGCTGAGTATTCCCCTTTCAAGGGAGGTTACACCAAAGGGCTAGAAGGC GAGAGCCTAGGCTGCTCTGGCAGCGCTGCAGCAGGGAGCTCCGGGACACTTGAACTGCCG TCTACCCTGTCTCTCTACAAGTCCGGAGCACTGGACGAGGCAGCTGCGTACCAGAGTCGC GACTACTACAACTTTCCACTGGCTCTGGCCGGACCGCCGCCCCCTCCGCCGCCTCCCCAT CCCCACGCTCGCATCAAGCTGGAGAACCCGCTGGACTACGGCAGCGCCTGGGCGGCTGCG GCGGCGCAGTGCCGCTATGGGGACCTGGCGAGCCTGCATGGCGCGGGTGCAGCGGGACCC GGTTCTGGGTCACCCTCAGCCGCCGCTTCCTCATCCTGGCACACTCTCTTCACAGCCGAA GAAGGCCAGTTGTATGGACCGTGTGGTGGTGGTGGGGGTGGTGGCGGCGGCGGCGGCGGC GGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGAGGCGGGAGCTGTAGCCCCCTAC GGCTACACTCGGCCCCCTCAGGGGCTGGCGGGCCAGGAAAGCGACTTCACCGCACCTGAT GTGTGGTACCCTGGCGGCATGGTGAGCAGAGTGCCCTATCCCAGTCCCACTTGTGTCAAA AGCGAAATGGGCCCCTGGATGGATAGCTACTCCGGACCTTACGGGGACATGCGTTTGGAG ACTGCCAGGGACCATGTTTTGCCCATTGACTATTACTTTCCACCCCAGAAGACCTGCCTG ATCTGTGGAGATGAAGCTTCTGGGTGTCACTATGGAGCTCTCACATGTGGAAGCTGCAAG GTCTTCTTCAAAAGAGCCGCTGAAGGGAAACAGAAGTACCTGTGCGCCAGCAGAAATGAT TGCACTATTGATAAATTCCGAAGGAAAAATTGTCCATCTTGTCGTCTTCGGAAATGTTAT GAAGCAGGGATGACTCTGGGAGCCCGGAAGCTGAAGAAACTTGGTAATCTGAAACTACAG GAGGAAGGAGAGGCTTCCAGCACCACCAGCCCCACTGAGGAGACAACCCAGAAGCTGACA GTGTCACACATTGAAGGCTATGAATGTCAGCCCATCTTTCTGAATGTCCTGGAAGCCATT GAGCCAGGTGTAGTGTGTGCTGGACACGACAACAACCAGCCCGACTCCTTTGCAGCCTTG CTCTCTAGCCTCAATGAACTGGGAGAGAGACAGCTTGTACACGTGGTCAAGTGGGCCAAG GCCTTGCCTGGCTTCCGCAACTTACACGTGGACGACCAGATGGCTGTCATTCAGTACTCC TGGATGGGGCTCATGGTGTTTGCCATGGGCTGGCGATCCTTCACCAATGTCAACTCCAGG ATGCTCTACTTCGCCCCTGATCTGGTTTTCAATGAGTACCGCATGCACAAGTCCCGGATG TACAGCCAGTGTGTCCGAATGAGGCACCTCTCTCAAGAGTTTGGATGGCTCCAAATCACC CCCCAGGAATTCCTGTGCATGAAAGCACTGCTACTCTTCAGCATTATTCCAGTGGATGGG CTGAAAAATCAAAAATTCTTTGATGAACTTCGAATGAACTACATCAAGGAACTCGATCGT ATCATTGCATGCAAAAGAAAAAATCCCACATCCTGCTCAAGACGCTTCTACCAGCTCACC AAGCTCCTGGACTCCGTGCAGCCTATTGCGAGAGAGCTGCATCAGTTCACTTTTGACCTG CTAATCAAGTCACACATGGTGAGCGTGGACTTTCCGGAAATGATGGCAGAGATCATCTCT GTGCAAGTGCCCAAGATCCTTTCTGGGAAAGTCAAGCCCATCTATTTCCACACCCAGTGA PF00104 Hormone_recep PF00105 zf-C4 PF02166 Androgen_recep component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function steroid binding function ligand-dependent nuclear receptor activity function androgen receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE	" experimental This compound belongs to the phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. Phenylpyrrolines Organic Compounds Heterocyclic Compounds Pyrrolines Phenylpyrrolines Pyrroline Carboxylic Acids and Derivatives Fluorobenzenes Aryl Fluorides Pyrroles Tertiary Amines Polyamines Organofluorides pyrroline carboxylic acid or derivative fluorobenzene aryl fluoride aryl halide benzene pyrrole tertiary amine polyamine organohalogen amine organofluoride organonitrogen compound logP 3.37 ALOGPS logS -3.8 ALOGPS Water Solubility 5.13e-02 g/l ALOGPS logP 3.47 ChemAxon IUPAC Name (2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide ChemAxon Traditional IUPAC Name (2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide ChemAxon Molecular Weight 328.3558 ChemAxon Monoisotopic Weight 328.138719618 ChemAxon SMILES [H][C@]1(C=C(CN1C(=O)N(C)C)C1=CC(F)=CC=C1F)C1=CC=CC=C1 ChemAxon Molecular Formula C19H18F2N2O ChemAxon InChI InChI=1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1 ChemAxon InChIKey InChIKey=WFFMEXQHWXEKBV-SFHVURJKSA-N ChemAxon Polar Surface Area (PSA) 23.55 ChemAxon Refractivity 90.17 ChemAxon Polarizability 33.5 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -1.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11840968 PubChem Substance 99444717 ChemSpider 10015471 PDB N5T BE0001852 Kinesin-like protein KIF11 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Kinesin-like protein KIF11 Replication, recombination and repair Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays KIF11 10q24.1 None 5.36 119160.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6388 GenAtlas KIF11 GeneCards KIF11 GenBank Gene Database X85137 GenBank Protein Database 1155084 UniProtKB P52732 UniProt Accession KIF11_HUMAN Kinesin-like protein 1 Kinesin-like spindle protein HKSP Kinesin-related motor protein Eg5 Thyroid receptor-interacting protein 5 TRIP-5 >Kinesin-like protein KIF11 MASQPNSSAKKKEEKGKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADK SSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERS PNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSE RLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFS VTIHMKETTIDGEELVKIGKLNLVDLAGSENIGRSGAVDKRAREAGNINQSLLTLGRVIT ALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNIL NKPEVNQKLTKKALIKEYTEEIERLKRDLAAAREKNGVYISEENFRVMSGKLTVQEEQIV ELIEKIGAVEEELNRVTELFMDNKNELDQCKSDLQNKTQELETTQKHLQETKLQLVKEEY ITSALESTEEKLHDAASKLLNTVEETTKDVSGLHSKLDRKKAVDQHNAEAQDIFGKNLNS LFNNMEELIKDGSSKQKAMLEVHKTLFGNLLSSSVSALDTITTVALGSLTSIPENVSTHV SQIFNMILKEQSLAAESKTVLQELINVLKTDLLSSLEMILSPTVVSILKINSQLKHIFKT SLTVADKIEDQKKELDGFLSILCNNLHELQENTICSLVESQKQCGNLTEDLKTIKQTHSQ ELCKLMNLWTERFCALEEKCENIQKPLSSVQENIQQKSKDIVNKMTFHSQKFCADSDGFS QELRNFNQEGTKLVEESVKHSDKLNGNLEKISQETEQRCESLNTRTVYFSEQWVSSLNER EQELHNLLEVVSQCCEASSSDITEKSDGRKAAHEKQHNIFLDQMTIDEDKLIAQNLELNE TIKIGLTKLNCFLEQDLKLDIPTGTTPQRKSYLYPSTLVRTEPREHLLDQLKRKQPELLM MLNCSENNKEETIPDVDVEEAVLGQYTEEPLSQEPSVDAGVDCSSIGGVPFFQHKKSHGK DKENRGINTLERSKVEETTEHLVTKSRLPLRAQINL >3174 bp ATGGCGTCGCAGCCAAATTCGTCTGCGAAGAAGAAAGAGGAGAAGGGGAAGAACATCCAG GTGGTGGTGAGATGCAGACCATTTAATTTGGCAGAGCGGAAAGCTAGCGCCCATTCAATA GTAGAATGTGATCCTGTACGAAAAGAAGTTAGTGTACGAACTGGAGGATTGGCTGACAAG AGCTCAAGGAAAACATACACTTTTGATATGGTGTTTGGAGCATCTACTAAACAGATTGAT GTTTACCGAAGTGTTGTTTGTCCAATTCTGGATGAAGTTATTATGGGCTATAATTGCACT ATCTTTGCGTATGGCCAAACTGGCACTGGAAAAACTTTTACAATGGAAGGTGAAAGGTCA CCTAATGAAGAGTATACCTGGGAAGAGGATCCCTTGGCTGGTATAATTCCACGTACCCTT CATCAAATTTTTGAGAAACTTACTGATAATGGTACTGAATTTTCAGTCAAAGTGTCTCTG TTGGAGATCTATAATGAAGAGCTTTTTGATCTTCTTAATCCATCATCTGATGTTTCTGAG AGACTACAGATGTTTGATGATCCCCGTAACAAGAGAGGAGTGATAATTAAAGGTTTAGAA GAAATTACAGTACACAACAAGGATGAAGTCTATCAAATTTTAGAAAAGGGGGCAGCAAAA AGGACAACTGCAGCTACTCTGATGAATGCATACTCTAGTCGTTCCCACTCAGTTTTCTCT GTTACAATACATATGAAAGAAACTACGATTGATGGAGAAGAGCTTGTTAAAATCGGAAAG TTGAACTTGGTTGATCTTGCAGGAAGTGAAAACATTGGCCGTTCTGGAGCTGTTGATAAG AGAGCTCGGGAAGCTGGAAATATAAATCAATCCCTGTTGACTTTGGGAAGGGTCATTACT GCCCTTGTAGAAAGAACACCTCATGTTCCTTATCGAGAATCTAAACTAACTAGAATCCTC CAGGATTCTCTTGGAGGGCGTACAAGAACATCTATAATTGCAACAATTTCTCCTGCATCT CTCAATCTTGAGGAAACTCTGAGTACATTGGAATATGCTCATAGAGCAAAGAACATATTG AATAAGCCTGAAGTGAATCAGAAACTCACCAAAAAAGCTCTTATTAAGGAGTATACGGAG GAGATAGAACGTTTAAAACGAGATCTTGCTGCAGCCCGTGAGAAAAATGGAGTGTATATT TCTGAAGAAAATTTTAGAGTCATGAGTGGAAAATTAACTGTTCAAGAAGAGCAGATTGTA GAATTGATTGAAAAAATTGGTGCTGTTGAGGAGGAGCTGAATAGGGTTACAGAGTTGTTT ATGGATAATAAAAATGAACTTGACCAGTGTAAATCTGACCTGCAAAATAAAACACAAGAA CTTGAAACCACTCAAAAACATTTGCAAGAAACTAAATTACAACTTGTTAAAGAAGAATAT ATCACATCAGCTTTGGAAAGTACTGAGGAGAAACTTCATGATGCTGCCAGCAAGCTGCTT AACACAGTTGAAGAAACTACAAAAGATGTATCTGGTCTCCATTCCAAACTGGATCGTAAG AAGGCAGTTGACCAACACAATGCAGAAGCTCAGGATATTTTTGGCAAAAACCTGAATAGT CTGTTTAATAATATGGAAGAATTAATTAAGGATGGCAGCTCAAAGCAAAAGGCCATGCTA GAAGTACATAAGACCTTATTTGGTAATCTGCTGTCTTCCAGTGTCTCTGCATTAGATACC ATTACTACAGTAGCACTTGGATCTCTCACATCTATTCCAGAAAATGTGTCTACTCATGTT TCTCAGATTTTTAATATGATACTAAAAGAACAATCATTAGCAGCAGAAAGTAAAACTGTA CTACAGGAATTGATTAATGTACTCAAGACTGATCTTCTAAGTTCACTGGAAATGATTTTA TCCCCAACTGTGGTGTCTATACTGAAAATCAATAGTCAACTAAAGCATATTTTCAAGACT TCATTGACAGTGGCCGATAAGATAGAAGATCAAAAAAAAAGGAACTCAGATGGCTTTCTC AGTATACTGTGTAACAATCTACATGAACTACAAGAAAATACCATTTGTTCCTTGGTTGAG TCACAAAAGCAATGTGGAAACCTAACTGAAGACCTGAAGACAATAAAGCAGACCCATTCC CAGGAACTTTGCAAGTTAATGAATCTTTGGACAGAGAGATTCTGTGCTTTGGAGGAAAAG TGTGAAAATATACAGAAACCACTTAGTAGTGTCCAGGAAAATATACAGCAGAAATCTAAG GATATAGTCAACAAAATGACTTTTCACAGTCAAAAATTTTGTGCTGATTCTGATGGCTTC TCACAGGAACTCAGAAATTTTAACCAAGAAGGTACAAAATTGGTTGAAGAATCTGTGAAA CACTCTGATAAACTCAATGGCAACCTGGAAAAAATATCTCAAGAGACTGAACAGAGATGT GAATCTCTGAACACAAGAACAGTTTATTTTTCTGAACAGTGGGTATCTTCCTTAAATGAA AGGGAACAGGAACTTCACAACTTATTGGAGGTTGTAAGCCAATGTTGTGAGGCTTCAAGT TCAGACATCACTGAGAAATCAGATGGACGTAAGGCAGCTCATGAGAAACAGCATAACATT TTTCTTGATCAGATGACTATTGATGAAGATAAATTGATAGCACAAAATCTAGAACTTAAT GAAACCATAAAAATTGGTTTGACTAAGCTTAATTGCTTTCTGGAACAGGATCTGAAACTG GATATCCCAACAGGTACGACACCACAGAGGAAAAGTTATTTATACCCATCAACACTGGTA AGAACTGAACCACGTGAACATCTCCTTGATCAGCTGAAAAGGAAACAGCCTGAGCTGTTA ATGATGCTAAACTGTTCAGAAAACAACAAAGAAGAGACAATTCCGGATGTGGATGTAGAA GAGGCAGTTCTGGGGCAGTATACTGAAGAACCTCTAAGTCAAGAGCCATCTGTAGATGCT GGTGTGGATTGTTCATCAATTGGCGGGGTTCCATTTTTCCAGCATAAAAAATCACATGGA AAAGACAAAGAAAACAGAGGCATTAACACACTGGAGAGGTCTAAAGTGGAAGAAACTACA GAGCACTTGGTTACAAAGAGCAGATTACCTCTGCGAGCCCAGATCAACCTTTAA PF00225 Kinesin component microtubule associated complex component protein complex function ATP binding function binding function motor activity function microtubule motor activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding process organelle organization and biogenesis process cytoskeleton organization and biogenesis process microtubule-based process process physiological process process microtubule-based movement process cellular physiological process process cell organization and biogenesis "
drug:(2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE	" experimental This compound belongs to the phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. Phenylpyrrolines Organic Compounds Heterocyclic Compounds Pyrrolines Phenylpyrrolines Pyrroline Carboxylic Acids and Derivatives Aminopiperidines Fluorobenzenes Aryl Fluorides Pyrroles Tertiary Amines Dialkylamines Polyamines Organofluorides pyrroline carboxylic acid or derivative 4-aminopiperidine fluorobenzene piperidine aryl halide aryl fluoride benzene pyrrole tertiary amine polyamine secondary amine secondary aliphatic amine organofluoride organohalogen amine organonitrogen compound logP 3.14 ALOGPS logS -4.2 ALOGPS Water Solubility 2.23e-02 g/l ALOGPS logP 3.12 ChemAxon IUPAC Name (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide ChemAxon Traditional IUPAC Name (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydropyrrole-1-carboxamide ChemAxon Molecular Weight 397.4609 ChemAxon Monoisotopic Weight 397.196568847 ChemAxon SMILES [H][C@]1(C=C(CN1C(=O)N(C)C1CCNCC1)C1=CC(F)=CC=C1F)C1=CC=CC=C1 ChemAxon Molecular Formula C23H25F2N3O ChemAxon InChI InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1 ChemAxon InChIKey InChIKey=NKLVBHMAIMEVEH-QFIPXVFZSA-N ChemAxon Polar Surface Area (PSA) 35.58 ChemAxon Refractivity 110.33 ChemAxon Polarizability 41.29 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 10.03 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11675645 PubChem Substance 99444710 ChemSpider 9850374 PDB N2T BE0001852 Kinesin-like protein KIF11 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Kinesin-like protein KIF11 Replication, recombination and repair Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays KIF11 10q24.1 None 5.36 119160.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6388 GenAtlas KIF11 GeneCards KIF11 GenBank Gene Database X85137 GenBank Protein Database 1155084 UniProtKB P52732 UniProt Accession KIF11_HUMAN Kinesin-like protein 1 Kinesin-like spindle protein HKSP Kinesin-related motor protein Eg5 Thyroid receptor-interacting protein 5 TRIP-5 >Kinesin-like protein KIF11 MASQPNSSAKKKEEKGKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADK SSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERS PNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSE RLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFS VTIHMKETTIDGEELVKIGKLNLVDLAGSENIGRSGAVDKRAREAGNINQSLLTLGRVIT ALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNIL NKPEVNQKLTKKALIKEYTEEIERLKRDLAAAREKNGVYISEENFRVMSGKLTVQEEQIV ELIEKIGAVEEELNRVTELFMDNKNELDQCKSDLQNKTQELETTQKHLQETKLQLVKEEY ITSALESTEEKLHDAASKLLNTVEETTKDVSGLHSKLDRKKAVDQHNAEAQDIFGKNLNS LFNNMEELIKDGSSKQKAMLEVHKTLFGNLLSSSVSALDTITTVALGSLTSIPENVSTHV SQIFNMILKEQSLAAESKTVLQELINVLKTDLLSSLEMILSPTVVSILKINSQLKHIFKT SLTVADKIEDQKKELDGFLSILCNNLHELQENTICSLVESQKQCGNLTEDLKTIKQTHSQ ELCKLMNLWTERFCALEEKCENIQKPLSSVQENIQQKSKDIVNKMTFHSQKFCADSDGFS QELRNFNQEGTKLVEESVKHSDKLNGNLEKISQETEQRCESLNTRTVYFSEQWVSSLNER EQELHNLLEVVSQCCEASSSDITEKSDGRKAAHEKQHNIFLDQMTIDEDKLIAQNLELNE TIKIGLTKLNCFLEQDLKLDIPTGTTPQRKSYLYPSTLVRTEPREHLLDQLKRKQPELLM MLNCSENNKEETIPDVDVEEAVLGQYTEEPLSQEPSVDAGVDCSSIGGVPFFQHKKSHGK DKENRGINTLERSKVEETTEHLVTKSRLPLRAQINL >3174 bp ATGGCGTCGCAGCCAAATTCGTCTGCGAAGAAGAAAGAGGAGAAGGGGAAGAACATCCAG GTGGTGGTGAGATGCAGACCATTTAATTTGGCAGAGCGGAAAGCTAGCGCCCATTCAATA GTAGAATGTGATCCTGTACGAAAAGAAGTTAGTGTACGAACTGGAGGATTGGCTGACAAG AGCTCAAGGAAAACATACACTTTTGATATGGTGTTTGGAGCATCTACTAAACAGATTGAT GTTTACCGAAGTGTTGTTTGTCCAATTCTGGATGAAGTTATTATGGGCTATAATTGCACT ATCTTTGCGTATGGCCAAACTGGCACTGGAAAAACTTTTACAATGGAAGGTGAAAGGTCA CCTAATGAAGAGTATACCTGGGAAGAGGATCCCTTGGCTGGTATAATTCCACGTACCCTT CATCAAATTTTTGAGAAACTTACTGATAATGGTACTGAATTTTCAGTCAAAGTGTCTCTG TTGGAGATCTATAATGAAGAGCTTTTTGATCTTCTTAATCCATCATCTGATGTTTCTGAG AGACTACAGATGTTTGATGATCCCCGTAACAAGAGAGGAGTGATAATTAAAGGTTTAGAA GAAATTACAGTACACAACAAGGATGAAGTCTATCAAATTTTAGAAAAGGGGGCAGCAAAA AGGACAACTGCAGCTACTCTGATGAATGCATACTCTAGTCGTTCCCACTCAGTTTTCTCT GTTACAATACATATGAAAGAAACTACGATTGATGGAGAAGAGCTTGTTAAAATCGGAAAG TTGAACTTGGTTGATCTTGCAGGAAGTGAAAACATTGGCCGTTCTGGAGCTGTTGATAAG AGAGCTCGGGAAGCTGGAAATATAAATCAATCCCTGTTGACTTTGGGAAGGGTCATTACT GCCCTTGTAGAAAGAACACCTCATGTTCCTTATCGAGAATCTAAACTAACTAGAATCCTC CAGGATTCTCTTGGAGGGCGTACAAGAACATCTATAATTGCAACAATTTCTCCTGCATCT CTCAATCTTGAGGAAACTCTGAGTACATTGGAATATGCTCATAGAGCAAAGAACATATTG AATAAGCCTGAAGTGAATCAGAAACTCACCAAAAAAGCTCTTATTAAGGAGTATACGGAG GAGATAGAACGTTTAAAACGAGATCTTGCTGCAGCCCGTGAGAAAAATGGAGTGTATATT TCTGAAGAAAATTTTAGAGTCATGAGTGGAAAATTAACTGTTCAAGAAGAGCAGATTGTA GAATTGATTGAAAAAATTGGTGCTGTTGAGGAGGAGCTGAATAGGGTTACAGAGTTGTTT ATGGATAATAAAAATGAACTTGACCAGTGTAAATCTGACCTGCAAAATAAAACACAAGAA CTTGAAACCACTCAAAAACATTTGCAAGAAACTAAATTACAACTTGTTAAAGAAGAATAT ATCACATCAGCTTTGGAAAGTACTGAGGAGAAACTTCATGATGCTGCCAGCAAGCTGCTT AACACAGTTGAAGAAACTACAAAAGATGTATCTGGTCTCCATTCCAAACTGGATCGTAAG AAGGCAGTTGACCAACACAATGCAGAAGCTCAGGATATTTTTGGCAAAAACCTGAATAGT CTGTTTAATAATATGGAAGAATTAATTAAGGATGGCAGCTCAAAGCAAAAGGCCATGCTA GAAGTACATAAGACCTTATTTGGTAATCTGCTGTCTTCCAGTGTCTCTGCATTAGATACC ATTACTACAGTAGCACTTGGATCTCTCACATCTATTCCAGAAAATGTGTCTACTCATGTT TCTCAGATTTTTAATATGATACTAAAAGAACAATCATTAGCAGCAGAAAGTAAAACTGTA CTACAGGAATTGATTAATGTACTCAAGACTGATCTTCTAAGTTCACTGGAAATGATTTTA TCCCCAACTGTGGTGTCTATACTGAAAATCAATAGTCAACTAAAGCATATTTTCAAGACT TCATTGACAGTGGCCGATAAGATAGAAGATCAAAAAAAAAGGAACTCAGATGGCTTTCTC AGTATACTGTGTAACAATCTACATGAACTACAAGAAAATACCATTTGTTCCTTGGTTGAG TCACAAAAGCAATGTGGAAACCTAACTGAAGACCTGAAGACAATAAAGCAGACCCATTCC CAGGAACTTTGCAAGTTAATGAATCTTTGGACAGAGAGATTCTGTGCTTTGGAGGAAAAG TGTGAAAATATACAGAAACCACTTAGTAGTGTCCAGGAAAATATACAGCAGAAATCTAAG GATATAGTCAACAAAATGACTTTTCACAGTCAAAAATTTTGTGCTGATTCTGATGGCTTC TCACAGGAACTCAGAAATTTTAACCAAGAAGGTACAAAATTGGTTGAAGAATCTGTGAAA CACTCTGATAAACTCAATGGCAACCTGGAAAAAATATCTCAAGAGACTGAACAGAGATGT GAATCTCTGAACACAAGAACAGTTTATTTTTCTGAACAGTGGGTATCTTCCTTAAATGAA AGGGAACAGGAACTTCACAACTTATTGGAGGTTGTAAGCCAATGTTGTGAGGCTTCAAGT TCAGACATCACTGAGAAATCAGATGGACGTAAGGCAGCTCATGAGAAACAGCATAACATT TTTCTTGATCAGATGACTATTGATGAAGATAAATTGATAGCACAAAATCTAGAACTTAAT GAAACCATAAAAATTGGTTTGACTAAGCTTAATTGCTTTCTGGAACAGGATCTGAAACTG GATATCCCAACAGGTACGACACCACAGAGGAAAAGTTATTTATACCCATCAACACTGGTA AGAACTGAACCACGTGAACATCTCCTTGATCAGCTGAAAAGGAAACAGCCTGAGCTGTTA ATGATGCTAAACTGTTCAGAAAACAACAAAGAAGAGACAATTCCGGATGTGGATGTAGAA GAGGCAGTTCTGGGGCAGTATACTGAAGAACCTCTAAGTCAAGAGCCATCTGTAGATGCT GGTGTGGATTGTTCATCAATTGGCGGGGTTCCATTTTTCCAGCATAAAAAATCACATGGA AAAGACAAAGAAAACAGAGGCATTAACACACTGGAGAGGTCTAAAGTGGAAGAAACTACA GAGCACTTGGTTACAAAGAGCAGATTACCTCTGCGAGCCCAGATCAACCTTTAA PF00225 Kinesin component microtubule associated complex component protein complex function ATP binding function binding function motor activity function microtubule motor activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding process organelle organization and biogenesis process cytoskeleton organization and biogenesis process microtubule-based process process physiological process process microtubule-based movement process cellular physiological process process cell organization and biogenesis "
drug:(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide	" experimental This compound belongs to the phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. Phenylpyrrolines Organic Compounds Heterocyclic Compounds Pyrrolines Phenylpyrrolines Pyrroline Carboxylic Acids and Derivatives Fluorobenzenes Aminopiperidines Aryl Fluorides Pyrroles Tertiary Amines Polyamines Primary Alcohols Organofluorides Alkyl Fluorides pyrroline carboxylic acid or derivative fluorobenzene 4-aminopiperidine piperidine aryl fluoride benzene aryl halide pyrrole tertiary amine polyamine primary alcohol organonitrogen compound organohalogen organofluoride amine alcohol alkyl halide alkyl fluoride logP 3.4 ALOGPS logS -3.8 ALOGPS Water Solubility 8.02e-02 g/l ALOGPS logP 2.93 ChemAxon IUPAC Name (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide ChemAxon Traditional IUPAC Name (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide ChemAxon Molecular Weight 459.5039 ChemAxon Monoisotopic Weight 459.21336177 ChemAxon SMILES [H][C@@]1(F)CN(C)CC[C@]1([H])N(C)C(=O)N1CC(=C[C@@]1(CO)C1=CC=CC=C1)C1=CC(F)=CC=C1F ChemAxon Molecular Formula C25H28F3N3O2 ChemAxon InChI InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1 ChemAxon InChIKey InChIKey=MYBGWENAVMIGMM-GIFXNVAJSA-N ChemAxon Polar Surface Area (PSA) 47.02 ChemAxon Refractivity 121.21 ChemAxon Polarizability 46.17 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.61 ChemAxon pKa (strongest basic) 6.98 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11655511 PubChem Substance 99444508 ChemSpider 9830249 PDB K30 BE0001852 Kinesin-like protein KIF11 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Kinesin-like protein KIF11 Replication, recombination and repair Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays KIF11 10q24.1 None 5.36 119160.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6388 GenAtlas KIF11 GeneCards KIF11 GenBank Gene Database X85137 GenBank Protein Database 1155084 UniProtKB P52732 UniProt Accession KIF11_HUMAN Kinesin-like protein 1 Kinesin-like spindle protein HKSP Kinesin-related motor protein Eg5 Thyroid receptor-interacting protein 5 TRIP-5 >Kinesin-like protein KIF11 MASQPNSSAKKKEEKGKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADK SSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERS PNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSE RLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFS VTIHMKETTIDGEELVKIGKLNLVDLAGSENIGRSGAVDKRAREAGNINQSLLTLGRVIT ALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNIL NKPEVNQKLTKKALIKEYTEEIERLKRDLAAAREKNGVYISEENFRVMSGKLTVQEEQIV ELIEKIGAVEEELNRVTELFMDNKNELDQCKSDLQNKTQELETTQKHLQETKLQLVKEEY ITSALESTEEKLHDAASKLLNTVEETTKDVSGLHSKLDRKKAVDQHNAEAQDIFGKNLNS LFNNMEELIKDGSSKQKAMLEVHKTLFGNLLSSSVSALDTITTVALGSLTSIPENVSTHV SQIFNMILKEQSLAAESKTVLQELINVLKTDLLSSLEMILSPTVVSILKINSQLKHIFKT SLTVADKIEDQKKELDGFLSILCNNLHELQENTICSLVESQKQCGNLTEDLKTIKQTHSQ ELCKLMNLWTERFCALEEKCENIQKPLSSVQENIQQKSKDIVNKMTFHSQKFCADSDGFS QELRNFNQEGTKLVEESVKHSDKLNGNLEKISQETEQRCESLNTRTVYFSEQWVSSLNER EQELHNLLEVVSQCCEASSSDITEKSDGRKAAHEKQHNIFLDQMTIDEDKLIAQNLELNE TIKIGLTKLNCFLEQDLKLDIPTGTTPQRKSYLYPSTLVRTEPREHLLDQLKRKQPELLM MLNCSENNKEETIPDVDVEEAVLGQYTEEPLSQEPSVDAGVDCSSIGGVPFFQHKKSHGK DKENRGINTLERSKVEETTEHLVTKSRLPLRAQINL >3174 bp ATGGCGTCGCAGCCAAATTCGTCTGCGAAGAAGAAAGAGGAGAAGGGGAAGAACATCCAG GTGGTGGTGAGATGCAGACCATTTAATTTGGCAGAGCGGAAAGCTAGCGCCCATTCAATA GTAGAATGTGATCCTGTACGAAAAGAAGTTAGTGTACGAACTGGAGGATTGGCTGACAAG AGCTCAAGGAAAACATACACTTTTGATATGGTGTTTGGAGCATCTACTAAACAGATTGAT GTTTACCGAAGTGTTGTTTGTCCAATTCTGGATGAAGTTATTATGGGCTATAATTGCACT ATCTTTGCGTATGGCCAAACTGGCACTGGAAAAACTTTTACAATGGAAGGTGAAAGGTCA CCTAATGAAGAGTATACCTGGGAAGAGGATCCCTTGGCTGGTATAATTCCACGTACCCTT CATCAAATTTTTGAGAAACTTACTGATAATGGTACTGAATTTTCAGTCAAAGTGTCTCTG TTGGAGATCTATAATGAAGAGCTTTTTGATCTTCTTAATCCATCATCTGATGTTTCTGAG AGACTACAGATGTTTGATGATCCCCGTAACAAGAGAGGAGTGATAATTAAAGGTTTAGAA GAAATTACAGTACACAACAAGGATGAAGTCTATCAAATTTTAGAAAAGGGGGCAGCAAAA AGGACAACTGCAGCTACTCTGATGAATGCATACTCTAGTCGTTCCCACTCAGTTTTCTCT GTTACAATACATATGAAAGAAACTACGATTGATGGAGAAGAGCTTGTTAAAATCGGAAAG TTGAACTTGGTTGATCTTGCAGGAAGTGAAAACATTGGCCGTTCTGGAGCTGTTGATAAG AGAGCTCGGGAAGCTGGAAATATAAATCAATCCCTGTTGACTTTGGGAAGGGTCATTACT GCCCTTGTAGAAAGAACACCTCATGTTCCTTATCGAGAATCTAAACTAACTAGAATCCTC CAGGATTCTCTTGGAGGGCGTACAAGAACATCTATAATTGCAACAATTTCTCCTGCATCT CTCAATCTTGAGGAAACTCTGAGTACATTGGAATATGCTCATAGAGCAAAGAACATATTG AATAAGCCTGAAGTGAATCAGAAACTCACCAAAAAAGCTCTTATTAAGGAGTATACGGAG GAGATAGAACGTTTAAAACGAGATCTTGCTGCAGCCCGTGAGAAAAATGGAGTGTATATT TCTGAAGAAAATTTTAGAGTCATGAGTGGAAAATTAACTGTTCAAGAAGAGCAGATTGTA GAATTGATTGAAAAAATTGGTGCTGTTGAGGAGGAGCTGAATAGGGTTACAGAGTTGTTT ATGGATAATAAAAATGAACTTGACCAGTGTAAATCTGACCTGCAAAATAAAACACAAGAA CTTGAAACCACTCAAAAACATTTGCAAGAAACTAAATTACAACTTGTTAAAGAAGAATAT ATCACATCAGCTTTGGAAAGTACTGAGGAGAAACTTCATGATGCTGCCAGCAAGCTGCTT AACACAGTTGAAGAAACTACAAAAGATGTATCTGGTCTCCATTCCAAACTGGATCGTAAG AAGGCAGTTGACCAACACAATGCAGAAGCTCAGGATATTTTTGGCAAAAACCTGAATAGT CTGTTTAATAATATGGAAGAATTAATTAAGGATGGCAGCTCAAAGCAAAAGGCCATGCTA GAAGTACATAAGACCTTATTTGGTAATCTGCTGTCTTCCAGTGTCTCTGCATTAGATACC ATTACTACAGTAGCACTTGGATCTCTCACATCTATTCCAGAAAATGTGTCTACTCATGTT TCTCAGATTTTTAATATGATACTAAAAGAACAATCATTAGCAGCAGAAAGTAAAACTGTA CTACAGGAATTGATTAATGTACTCAAGACTGATCTTCTAAGTTCACTGGAAATGATTTTA TCCCCAACTGTGGTGTCTATACTGAAAATCAATAGTCAACTAAAGCATATTTTCAAGACT TCATTGACAGTGGCCGATAAGATAGAAGATCAAAAAAAAAGGAACTCAGATGGCTTTCTC AGTATACTGTGTAACAATCTACATGAACTACAAGAAAATACCATTTGTTCCTTGGTTGAG TCACAAAAGCAATGTGGAAACCTAACTGAAGACCTGAAGACAATAAAGCAGACCCATTCC CAGGAACTTTGCAAGTTAATGAATCTTTGGACAGAGAGATTCTGTGCTTTGGAGGAAAAG TGTGAAAATATACAGAAACCACTTAGTAGTGTCCAGGAAAATATACAGCAGAAATCTAAG GATATAGTCAACAAAATGACTTTTCACAGTCAAAAATTTTGTGCTGATTCTGATGGCTTC TCACAGGAACTCAGAAATTTTAACCAAGAAGGTACAAAATTGGTTGAAGAATCTGTGAAA CACTCTGATAAACTCAATGGCAACCTGGAAAAAATATCTCAAGAGACTGAACAGAGATGT GAATCTCTGAACACAAGAACAGTTTATTTTTCTGAACAGTGGGTATCTTCCTTAAATGAA AGGGAACAGGAACTTCACAACTTATTGGAGGTTGTAAGCCAATGTTGTGAGGCTTCAAGT TCAGACATCACTGAGAAATCAGATGGACGTAAGGCAGCTCATGAGAAACAGCATAACATT TTTCTTGATCAGATGACTATTGATGAAGATAAATTGATAGCACAAAATCTAGAACTTAAT GAAACCATAAAAATTGGTTTGACTAAGCTTAATTGCTTTCTGGAACAGGATCTGAAACTG GATATCCCAACAGGTACGACACCACAGAGGAAAAGTTATTTATACCCATCAACACTGGTA AGAACTGAACCACGTGAACATCTCCTTGATCAGCTGAAAAGGAAACAGCCTGAGCTGTTA ATGATGCTAAACTGTTCAGAAAACAACAAAGAAGAGACAATTCCGGATGTGGATGTAGAA GAGGCAGTTCTGGGGCAGTATACTGAAGAACCTCTAAGTCAAGAGCCATCTGTAGATGCT GGTGTGGATTGTTCATCAATTGGCGGGGTTCCATTTTTCCAGCATAAAAAATCACATGGA AAAGACAAAGAAAACAGAGGCATTAACACACTGGAGAGGTCTAAAGTGGAAGAAACTACA GAGCACTTGGTTACAAAGAGCAGATTACCTCTGCGAGCCCAGATCAACCTTTAA PF00225 Kinesin component microtubule associated complex component protein complex function ATP binding function binding function motor activity function microtubule motor activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding process organelle organization and biogenesis process cytoskeleton organization and biogenesis process microtubule-based process process physiological process process microtubule-based movement process cellular physiological process process cell organization and biogenesis "
drug:(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide	" experimental This compound belongs to the piperazine carboxamides. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxamide group. Piperazine Carboxamides Organic Compounds Heterocyclic Compounds Piperazines Piperazine Carboxylic Acids and Derivatives Fluorobenzenes Aryl Fluorides Diazinanes Secondary Carboxylic Acid Amides Tertiary Amines Enolates Alkylthiols Dialkylamines Polyamines Carboxylic Acids Organofluorides fluorobenzene aryl halide aryl fluoride 1,4-diazinane benzene secondary carboxylic acid amide carboxamide group tertiary amine polyamine secondary amine alkylthiol enolate carboxylic acid derivative secondary aliphatic amine carboxylic acid organohalogen organofluoride organonitrogen compound amine logP 1.17 ALOGPS logS -3.6 ALOGPS Water Solubility 7.12e-02 g/l ALOGPS logP 1.03 ChemAxon IUPAC Name (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide ChemAxon Traditional IUPAC Name (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide ChemAxon Molecular Weight 297.392 ChemAxon Monoisotopic Weight 297.131111172 ChemAxon SMILES [H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCS ChemAxon Molecular Formula C14H20FN3OS ChemAxon InChI InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1 ChemAxon InChIKey InChIKey=CEXXKSSFAKABEN-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 44.37 ChemAxon Refractivity 80.6 ChemAxon Polarizability 31.29 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 10.08 ChemAxon pKa (strongest basic) 8.06 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25134251 PubChem Substance 99444207 PDB F1J BE0000988 Beta-secretase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-secretase 1 Involved in aspartic-type signal peptidase activity Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the generation and extracellular release of beta-cleaved soluble APP, and a corresponding cell-associated C-terminal fragment which is later released by gamma-secretase BACE1 11q23.2-q23.3 Membrane; single-pass type I membrane protein 458-478 5.19 55764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:933 GenAtlas BACE1 GeneCards BACE1 GenBank Gene Database AF190725 GenBank Protein Database 6118539 UniProtKB P56817 UniProt Accession BACE1_HUMAN Asp 2 ASP2 Aspartyl protease 2 Beta-secretase 1 precursor Beta-site amyloid precursor protein cleaving enzyme 1 Beta-site APP cleaving enzyme 1 EC 3.4.23.46 Memapsin-2 Membrane-associated aspartic protease 2 >Beta-secretase 1 precursor MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSF VEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSST YRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGIL GLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGI DHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKK VFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRIT ILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC HVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQW RCLRCLRQQHDDFADDISLLK >1506 bp ATGGCCCAAGCCCTGCCCTGGCTCCTGCTGTGGATGGGCGCGGGAGTGCTGCCTGCCCAC GGCACCCAGCACGGCATCCGGCTGCCCCTGCGCAGCGGCCTGGGGGGCGCCCCCCTGGGG CTGCGGCTGCCCCGGGAGACCGACGAAGAGCCCGAGGAGCCCGGCCGGAGGGGCAGCTTT GTGGAGATGGTGGACAACCTGAGGGGCAAGTCGGGGCAGGGCTACTACGTGGAGATGACC GTGGGCAGCCCCCCGCAGACGCTCAACATCCTGGTGGATACAGGCAGCAGTAACTTTGCA GTGGGTGCTGCCCCCCACCCCTTCCTGCATCGCTACTACCAGAGGCAGCTGTCCAGCACA TACCGGGACCTCCGGAAGGGTGTGTATGTGCCCTACACCCAGGGCAAGTGGGAAGGGGAG CTGGGCACCGACCTGGTAAGCATCCCCCATGGCCCCAACGTCACTGTGCGTGCCAACATT GCTGCCATCACTGAATCAGACAAGTTCTTCATCAACGGCTCCAACTGGGAAGGCATCCTG GGGCTGGCCTATGCTGAGATTGCCAGGCCTGACGACTCCCTGGAGCCTTTCTTTGACTCT CTGGTAAAGCAGACCCACGTTCCCAACCTCTTCTCCCTGCAGCTTTGTGGTGCTGGCTTC CCCCTCAACCAGTCTGAAGTGCTGGCCTCTGTCGGAGGGAGCATGATCATTGGAGGTATC GACCACTCGCTGTACACAGGCAGTCTCTGGTATACACCCATCCGGCGGGAGTGGTATTAT GAGGTGATCATTGTGCGGGTGGAGATCAATGGACAGGATCTGAAAATGGACTGCAAGGAG TACAACTATGACAAGAGCATTGTGGACAGTGGCACCACCAACCTTCGTTTGCCCAAGAAA GTGTTTGAAGCTGCAGTCAAATCCATCAAGGCAGCCTCCTCCACGGAGAAGTTCCCTGAT GGTTTCTGGCTAGGAGAGCAGCTGGTGTGCTGGCAAGCAGGCACCACCCCTTGGAACATT TTCCCAGTCATCTCACTCTACCTAATGGGTGAGGTTACCAACCAGTCCTTCCGCATCACC ATCCTTCCGCAGCAATACCTGCGGCCAGTGGAAGATGTGGCCACGTCCCAAGACGACTGT TACAAGTTTGCCATCTCACAGTCATCCACGGGCACTGTTATGGGAGCTGTTATCATGGAG GGCTTCTACGTTGTCTTTGATCGGGCCCGAAAACGAATTGGCTTTGCTGTCAGCGCTTGC CATGTGCACGATGAGTTCAGGACGGCAGCGGTGGAAGGCCCTTTTGTCACCTTGGACATG GAAGACTGTGGCTACAACATTCCACAGACAGATGAGTCAACCCTCATGACCATAGCCTAT GTCATGGCTGCCATCTGCGCCCTCTTCATGCTGCCACTCTGCCTCATGGTGTGTCAGTGG CGCTGCCTCCGCTGCCTGCGCCAGCAGCATGATGACTTTGCTGATGACATCTCCCTGCTG AAGTGA PF00026 Asp function hydrolase activity function peptidase activity function endopeptidase activity function pepsin A activity function aspartic-type endopeptidase activity function catalytic activity function aspartic-type signal peptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide	" experimental This compound belongs to the piperazine carboxamides. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxamide group. Piperazine Carboxamides Organic Compounds Heterocyclic Compounds Piperazines Piperazine Carboxylic Acids and Derivatives Fluorobenzenes Aryl Fluorides Diazinanes Secondary Carboxylic Acid Amides Tertiary Amines Enolates Alkylthiols Dialkylamines Polyamines Carboxylic Acids Organofluorides fluorobenzene aryl halide aryl fluoride 1,4-diazinane benzene secondary carboxylic acid amide carboxamide group tertiary amine polyamine secondary amine alkylthiol enolate carboxylic acid derivative secondary aliphatic amine carboxylic acid organohalogen organofluoride organonitrogen compound amine logP 1.62 ALOGPS logS -3.9 ALOGPS Water Solubility 4.41e-02 g/l ALOGPS logP 1.25 ChemAxon IUPAC Name (2S)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide ChemAxon Traditional IUPAC Name (2S)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide ChemAxon Molecular Weight 311.418 ChemAxon Monoisotopic Weight 311.146761236 ChemAxon SMILES [H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCCS ChemAxon Molecular Formula C15H22FN3OS ChemAxon InChI InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1 ChemAxon InChIKey InChIKey=OYTFYWWLBPDTNS-AWEZNQCLSA-N ChemAxon Polar Surface Area (PSA) 44.37 ChemAxon Refractivity 85.31 ChemAxon Polarizability 33.32 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 10.19 ChemAxon pKa (strongest basic) 8.06 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25134252 PubChem Substance 99444208 PDB F1K BE0000988 Beta-secretase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-secretase 1 Involved in aspartic-type signal peptidase activity Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the generation and extracellular release of beta-cleaved soluble APP, and a corresponding cell-associated C-terminal fragment which is later released by gamma-secretase BACE1 11q23.2-q23.3 Membrane; single-pass type I membrane protein 458-478 5.19 55764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:933 GenAtlas BACE1 GeneCards BACE1 GenBank Gene Database AF190725 GenBank Protein Database 6118539 UniProtKB P56817 UniProt Accession BACE1_HUMAN Asp 2 ASP2 Aspartyl protease 2 Beta-secretase 1 precursor Beta-site amyloid precursor protein cleaving enzyme 1 Beta-site APP cleaving enzyme 1 EC 3.4.23.46 Memapsin-2 Membrane-associated aspartic protease 2 >Beta-secretase 1 precursor MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSF VEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSST YRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGIL GLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGI DHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKK VFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRIT ILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC HVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQW RCLRCLRQQHDDFADDISLLK >1506 bp ATGGCCCAAGCCCTGCCCTGGCTCCTGCTGTGGATGGGCGCGGGAGTGCTGCCTGCCCAC GGCACCCAGCACGGCATCCGGCTGCCCCTGCGCAGCGGCCTGGGGGGCGCCCCCCTGGGG CTGCGGCTGCCCCGGGAGACCGACGAAGAGCCCGAGGAGCCCGGCCGGAGGGGCAGCTTT GTGGAGATGGTGGACAACCTGAGGGGCAAGTCGGGGCAGGGCTACTACGTGGAGATGACC GTGGGCAGCCCCCCGCAGACGCTCAACATCCTGGTGGATACAGGCAGCAGTAACTTTGCA GTGGGTGCTGCCCCCCACCCCTTCCTGCATCGCTACTACCAGAGGCAGCTGTCCAGCACA TACCGGGACCTCCGGAAGGGTGTGTATGTGCCCTACACCCAGGGCAAGTGGGAAGGGGAG CTGGGCACCGACCTGGTAAGCATCCCCCATGGCCCCAACGTCACTGTGCGTGCCAACATT GCTGCCATCACTGAATCAGACAAGTTCTTCATCAACGGCTCCAACTGGGAAGGCATCCTG GGGCTGGCCTATGCTGAGATTGCCAGGCCTGACGACTCCCTGGAGCCTTTCTTTGACTCT CTGGTAAAGCAGACCCACGTTCCCAACCTCTTCTCCCTGCAGCTTTGTGGTGCTGGCTTC CCCCTCAACCAGTCTGAAGTGCTGGCCTCTGTCGGAGGGAGCATGATCATTGGAGGTATC GACCACTCGCTGTACACAGGCAGTCTCTGGTATACACCCATCCGGCGGGAGTGGTATTAT GAGGTGATCATTGTGCGGGTGGAGATCAATGGACAGGATCTGAAAATGGACTGCAAGGAG TACAACTATGACAAGAGCATTGTGGACAGTGGCACCACCAACCTTCGTTTGCCCAAGAAA GTGTTTGAAGCTGCAGTCAAATCCATCAAGGCAGCCTCCTCCACGGAGAAGTTCCCTGAT GGTTTCTGGCTAGGAGAGCAGCTGGTGTGCTGGCAAGCAGGCACCACCCCTTGGAACATT TTCCCAGTCATCTCACTCTACCTAATGGGTGAGGTTACCAACCAGTCCTTCCGCATCACC ATCCTTCCGCAGCAATACCTGCGGCCAGTGGAAGATGTGGCCACGTCCCAAGACGACTGT TACAAGTTTGCCATCTCACAGTCATCCACGGGCACTGTTATGGGAGCTGTTATCATGGAG GGCTTCTACGTTGTCTTTGATCGGGCCCGAAAACGAATTGGCTTTGCTGTCAGCGCTTGC CATGTGCACGATGAGTTCAGGACGGCAGCGGTGGAAGGCCCTTTTGTCACCTTGGACATG GAAGACTGTGGCTACAACATTCCACAGACAGATGAGTCAACCCTCATGACCATAGCCTAT GTCATGGCTGCCATCTGCGCCCTCTTCATGCTGCCACTCTGCCTCATGGTGTGTCAGTGG CGCTGCCTCCGCTGCCTGCGCCAGCAGCATGATGACTTTGCTGATGACATCTCCCTGCTG AAGTGA PF00026 Asp function hydrolase activity function peptidase activity function endopeptidase activity function pepsin A activity function aspartic-type endopeptidase activity function catalytic activity function aspartic-type signal peptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzene and Substituted Derivatives Tetrahydrofurans Oxolanes Organic Thiocarbonic Acid Derivatives Secondary Carboxylic Acid Amides Hemiacetals Enolates Carboxylic Acids Polyamines benzene oxolane tetrahydrofuran secondary carboxylic acid amide thiocarbonic acid derivative carboxamide group hemiacetal ether polyamine enolate carboxylic acid amine organonitrogen compound logP 1.38 ALOGPS logS -4 ALOGPS Water Solubility 3.75e-02 g/l ALOGPS logP 2.46 ChemAxon IUPAC Name (2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide ChemAxon Traditional IUPAC Name (2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide ChemAxon Molecular Weight 351.464 ChemAxon Monoisotopic Weight 351.161662371 ChemAxon SMILES [H][C@@](CC(C)C)(NC(=S)NC1=CC=CC=C1)C(=O)N[C@]1([H])CO[C@]([H])(O)C1 ChemAxon Molecular Formula C17H25N3O3S ChemAxon InChI InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1 ChemAxon InChIKey InChIKey=DBPWWBMTZYJGGV-KKUMJFAQSA-N ChemAxon Polar Surface Area (PSA) 82.62 ChemAxon Refractivity 97.68 ChemAxon Polarizability 38 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.43 ChemAxon pKa (strongest basic) -2.7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6857711 PubChem Substance 99444098 ChemSpider 21613589 PDB D5G BE0003346 Calpain-1 catalytic subunit Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Calpain-1 catalytic subunit Involved in calcium ion binding Calcium-regulated non-lysosomal thiol-protease which catalyzes limited proteolysis of substrates involved in cytoskeletal remodelling and signal transduction CAPN1 11q13 Cytoplasm (By similarity). Cell membrane (By similarity) None 5.35 81891.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1476 GenAtlas CAPN1 GenBank Gene Database X04366 UniProtKB P07384 UniProt Accession CAN1_HUMAN Calcium-activated neutral proteinase 1 Calpain mu-type Calpain-1 large subunit CANP 1 EC 3.4.22.52 Micromolar-calpain muCANP >Calpain-1 catalytic subunit MSEEIITPVYCTGVSAQVQKQRARELGLGRHENAIKYLGQDYEQLRVRCLQSGTLFRDEA FPPVPQSLGYKDLGPNSSKTYGIKWKRPTELLSNPQFIVDGATRTDICQGALGDCWLLAA IASLTLNDTLLHRVVPHGQSFQNGYAGIFHFQLWQFGEWVDVVVDDLLPIKDGKLVFVHS AEGNEFWSALLEKAYAKVNGSYEALSGGSTSEGFEDFTGGVTEWYELRKAPSDLYQIILK ALERGSLLGCSIDISSVLDMEAITFKKLVKGHAYSVTGAKQVNYRGQVVSLIRMRNPWGE VEWTGAWSDSSSEWNNVDPYERDQLRVKMEDGEFWMSFRDFMREFTRLEICNLTPDALKS RTIRKWNTTLYEGTWRRGSTAGGCRNYPATFWVNPQFKIRLDETDDPDDYGDRESGCSFV LALMQKHRRRERRFGRDMETIGFAVYEVPPELVGQPAVHLKRDFFLANASRARSEQFINL REVSTRFRLPPGEYVVVPSTFEPNKEGDFVLRFFSEKSAGTVELDDQIQANLPDEQVLSE EEIDENFKALFRQLAGEDMEISVKELRTILNRIISKHKDLRTKGFSLESCRSMVNLMDRD GNGKLGLVEFNILWNRIRNYLSIFRKFDLDKSGSMSAYEMRMAIESAGFKLNKKLYELII TRYSEPDLAVDFDNFVCCLVRLETMFRFFKTLDTDLDGVVTFDLFKWLQLTMFA >2145 bp ATGTCGGAGGAGATCATCACGCCGGTGTACTGCACTGGGGTGTCAGCCCAAGTGCAGAAG CAGCGGGCCAGGGAGCTGGGCCTGGGCCGCCATGAGAATGCCATCAAGTACCTGGGCCAG GATTATGAGCAGCTGCGGGTGCGATGCCTGCAGAGTGGGACCCTCTTCCGTGATGAGGCC TTCCCCCCGGTACCCCAGAGCCTGGGTTACAAGGACCTGGGTCCCAATTCCTCCAAGACC TATGGCATCAAGTGGAAGCGTCCCACGGAACTGCTGTCAAACCCCCAGTTCATTGTGGAT GGAGCTACCCGCACAGACATCTGCCAGGGAGCACTGGGGGACTGCTGGCTCTTGGCGGCC ATTGCCTCCCTCACTCTCAACGACACCCTCCTGCACCGAGTGGTTCCGCACGGCCAGAGC TTCCAGAATGGCTATGCCGGCATCTTCCATTTCCAGCTGTGGCAATTTGGGGAGTGGGTG GACGTGGTCGTGGATGACCTGCTGCCCATCAAGGACGGGAAGCTAGTGTTCGTGCACTCT GCCGAAGGCAACGAGTTCTGGAGCGCCCTGCTTGAGAAGGCCTATGCCAAGGTAAATGGC AGCTACGAGGCCCTGTCAGGGGGCAGCACCTCAGAGGGCTTTGAGGACTTCACAGGCGGG GTTACCGAGTGGTACGAGTTGCGCAAGGCTCCCAGTGACCTCTACCAGATCATCCTCAAG GCGCTGGAGCGGGGCTCCCTGCTGGGCTGCTCCATAGACATCTCCAGCGTTCTAGACATG GAGGCCATCACTTTCAAGAAGTTGGTGAAGGGCCATGCCTACTCTGTGACCGGGGCCAAG CAGGTGAACTACCGAGGCCAGGTGGTGAGCCTGATCCGGATGCGGAACCCCTGGGGCGAG GTGGAGTGGACGGGAGCCTGGAGCGACAGCTCCTCAGAGTGGAACAACGTGGACCCATAT GAACGGGACCAGCTCCGGGTCAAGATGGAGGACGGGGAGTTCTGGATGTCATTCCGAGAC TTCATGCGGGAGTTCACCCGCCTGGAGATCTGCAACCTCACACCCGACGCCCTCAAGAGC CGGACCATCCGCAAATGGAACACCACACTCTACGAAGGCACCTGGCGGCGGGGGAGCACC GCGGGGGGCTGCCGAAACTACCCAGCCACCTTCTGGGTGAACCCTCAGTTCAAGATCCGG CTGGATGAGACGGATGACCCGGACGACTACGGGGACCGCGAGTCAGGCTGCAGCTTCGTG CTCGCCCTTATGCAGAAGCACCGTCGCCGCGAGCGCCGCTTCGGCCGCGACATGGAGACT ATTGGCTTCGCGGTCTACGAGGTCCCTCCGGAGCTGGTGGGCCAGCCGGCCGTACACTTG AAGCGTGACTTCTTCCTGGCCAATGCGTCTCGGGCGCGCTCAGAGCAGTTCATCAACCTG CGAGAGGTCAGCACCCGCTTCCGCCTGCCACCCGGGGAGTATGTGGTGGTGCCCTCCACC TTCGAGCCCAACAAGGAGGGCGACTTCGTGCTGCGCTTCTTCTCAGAGAAGAGTGCTGGG ACTGTGGAGCTGGATGACCAGATCCAGGCCAATCTCCCCGATGAGCAAGTGCTCTCAGAA GAGGAGATTGACGAGAACTTCAAGGCCCTCTTCAGGCAGCTGGCAGGGGAGGACATGGAG ATCAGCGTGAAGGAGTTGCGGACAATCCTCAATAGGATCATCAGCAAACACAAAGACCTG CGGACCAAGGGCTTCAGCCTAGAGTCGTGCCGCAGCATGGTGAACCTCATGGATCGTGAT GGCAATGGGAAGCTGGGCCTGGTGGAGTTCAACATCCTGTGGAACCGCATCCGGAATTAC CTGTCCATCTTCCGGAAGTTTGACCTGGACAAGTCGGGCAGCATGAGTGCCTACGAGATG CGGATGGCCATTGAGTCGGCAGGCTTCAAGCTCAACAAGAAGCTGTACGAGCTCATCATC ACCCGCTACTCGGAGCCCGACCTGGCGGTCGACTTTGACAATTTCGTTTGCTGCCTGGTG CGGCTAGAGACCATGTTCCGATTTTTCAAAACTCTGGACACAGATCTGGATGGAGTTGTG ACCTTTGACTTGTTTAAGTGGTTGCAGCTGACCATGTTTGCATGA PF00036 efhand PF01067 Calpain_III PF00648 Peptidase_C2 component cell component intracellular function catalytic activity function peptidase activity function endopeptidase activity function hydrolase activity function cysteine-type endopeptidase activity function ion binding function calpain activity function cation binding function binding function calcium ion binding process metabolism process proteolysis process macromolecule metabolism process protein metabolism process cellular protein metabolism process physiological process "
drug:(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one	" experimental This compound belongs to the 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 7-O-methylated Flavonoids Organic Compounds Phenylpropanoids and Polyketides Flavonoids O-methylated Flavonoids Flavanones Chromones Methoxyphenols and Derivatives Anisoles Alkyl Aryl Ethers Ketones Enols Polyamines chromone chromane benzopyran methoxyphenol phenol ether anisole phenol derivative alkyl aryl ether benzene ketone enol polyamine ether carbonyl group logP 2.86 ALOGPS logS -3.5 ALOGPS Water Solubility 8.83e-02 g/l ALOGPS logP 2.98 ChemAxon IUPAC Name (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one ChemAxon Traditional IUPAC Name sakuranetin ChemAxon Molecular Weight 286.2794 ChemAxon Monoisotopic Weight 286.084123558 ChemAxon SMILES [H][C@]1(CC(=O)C2=C(O1)C=C(OC)C=C2O)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C16H14O5 ChemAxon InChI InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 ChemAxon InChIKey InChIKey=DJOJDHGQRNZXQQ-AWEZNQCLSA-N ChemAxon Polar Surface Area (PSA) 75.99 ChemAxon Refractivity 75.77 ChemAxon Polarizability 29.41 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.33 ChemAxon pKa (strongest basic) -3.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 73571 PubChem Substance 99444988 ChemSpider 66249 PDB SAK BE0003757 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ Helicobacter pylori # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ Lipid transport and metabolism Involved in saturated fatty acids biosynthesis (By similarity) fabZ Cytoplasm (By similarity) None 6.81 18184.1 Helicobacter pylori GeneCards fabZ GenBank Gene Database AY725427 GenBank Protein Database 56684725 UniProtKB Q5G940 UniProt Accession Q5G940_HELPX >(3R)-hydroxymyristoyl-acyl carrier protein dehydratase MEQSHQNLQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFP NKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLE YHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERE PF07977 FabA component cell component intracellular component cytoplasm function carbon-oxygen lyase activity function hydro-lyase activity function catalytic activity function lyase activity process organic acid metabolism process physiological process process carboxylic acid metabolism process fatty acid metabolism process metabolism process fatty acid biosynthesis process cellular metabolism "
drug:(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE	" experimental This compound belongs to the phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Phenylpyrimidines Organic Compounds Heterocyclic Compounds Diazines Pyrimidines and Pyrimidine Derivatives Benzoxazinones Benzomorpholines Aminopyrimidines and Derivatives Alkyl Aryl Ethers Fluorobenzenes Primary Aromatic Amines Aryl Fluorides Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Carboxylic Acids Organofluorides benzomorpholine benzoxazine aminopyrimidine fluorobenzene alkyl aryl ether oxazinane benzene aryl halide primary aromatic amine aryl fluoride tertiary carboxylic acid amide tertiary amine carboxamide group polyamine ether carboxylic acid carboxylic acid derivative primary amine organohalogen organofluoride amine organonitrogen compound logP 3.14 ALOGPS logS -4.4 ALOGPS Water Solubility 1.76e-02 g/l ALOGPS logP 3.02 ChemAxon IUPAC Name (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one ChemAxon Traditional IUPAC Name (2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2H-1,4-benzoxazin-3-one ChemAxon Molecular Weight 469.4838 ChemAxon Monoisotopic Weight 469.192546101 ChemAxon SMILES [H][C@]1(OC2=C(C=C(C=C2)C2=C(N)N=C(N)N=C2CC)N(CCCOC)C1=O)C1=CC(F)=CC(F)=C1 ChemAxon Molecular Formula C24H25F2N5O3 ChemAxon InChI InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1 ChemAxon InChIKey InChIKey=KHZQOXQOUCGGGA-NRFANRHFSA-N ChemAxon Polar Surface Area (PSA) 116.59 ChemAxon Refractivity 125.32 ChemAxon Polarizability 47.13 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 17.25 ChemAxon pKa (strongest basic) 7.77 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 20843156 PubChem Substance 99443584 ChemSpider 20153226 PDB 4IG BE0000270 Renin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Renin Involved in aspartic-type endopeptidase activity Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of blood pressure and increased sodium retention by the kidney REN 1q32 Secreted protein. Membrane. Associated to membranes via binding to ATP6AP2 None 7.07 45058.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9958 GenAtlas REN GeneCards REN GenBank Gene Database L00073 GenBank Protein Database 190994 UniProtKB P00797 UniProt Accession RENI_HUMAN Angiotensinogenase EC 3.4.23.15 Renin precursor >Renin precursor MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERGVDMARLGPEW SQPMKRLTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRL YTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEM PALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGG QIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISG STSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKK LCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR >1221 bp ATGGATGGATGGAGAAGGATGCCTCGCTGGGGACTGCTGCTGCTGCTCTGGGGCTCCTGT ACCTTTGGTCTCCCGACAGACACCACCACCTTTAAACGGATCTTCCTCAAGAGAATGCCC TCAATCCGAGAAAGCCTGAAGGAACGAGGTGTGGACATGGCCAGGCTTGGTCCCGAGTGG AGCCAACCCATGAAGAGGCTGACACTTGGCAACACCACCTCCTCCGTGATCCTCACCAAC TACATGGACACCCAGTACTATGGCGAGATTGGCATCGGCACCCCACCCCAGACCTTCAAA GTCGTCTTTGACACTGGTTCGTCCAATGTTTGGGTGCCCTCCTCCAAGTGCAGCCGTCTC TACACTGCCTGTGTGTATCACAAGCTCTTCGATGCTTCGGATTCCTCCAGCTACAAGCAC AATGGAACAGAACTCACCCTCCGCTATTCAACAGGGACAGTCAGTGGCTTTCTCAGCCAG GACATCATCACCGTGGGTGGAATCACGGTGACACAGATGTTTGGAGAGGTCACGGAGATG CCCGCCTTACCCTTCATGCTGGCCGAGTTTGATGGGGTTGTGGGCATGGGCTTCATTGAA CAGGCCATTGGCAGGGTCACCCCTATCTTCGACAACATCATCTCCCAAGGGGTGCTAAAA GAGGACGTCTTCTCTTTCTACTACAACAGAGATTCCGAGAATTCCCAATCGCTGGGAGGA CAGATTGTGCTGGGAGGCAGCGACCCCCAGCATTACGAAGGGAATTTCCACTATATCAAC CTCATCAAGACTGGTGTCTGGCAGATTCAAATGAAGGGGGTGTCTGTGGGGTCATCCACC TTGCTCTGTGAAGACGGCTGCCTGGCATTGGTAGACACCGGTGCATCCTACATCTCAGGT TCTACCAGCTCCATAGAGAAGCTCATGGAGGCCTTGGGAGCCAAGAAGAGGCTGTTTGAT TATGTCGTGAAGTGTAACGAGGGCCCTACACTCCCCGACATCTCTTTCCACCTGGGAGGC AAAGAATACACGCTCACCAGCGCGGACTATGTATTTCAGGAATCCTACAGTAGTAAAAAG CTGTGCACACTGGCCATCCACGCCATGGATATCCCGCCACCCACTGGACCCACCTGGGCC CTGGGGGCCACCTTCATCCGAAAGTTCTACACAGAGTTTGATCGGCGTAACAACCGCATT GGCTTCGCCTTGGCCCGCTGA PF07966 A1_Propeptide PF00026 Asp function hydrolase activity function peptidase activity function endopeptidase activity function pepsin A activity function aspartic-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid	" experimental This compound belongs to the indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Indole-3-acetic Acid Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indolyl Carboxylic Acids and Derivatives Indoles Branched Fatty Acids Amino Fatty Acids Heterocyclic Fatty Acids Substituted Pyrroles Benzene and Substituted Derivatives Dicarboxylic Acids and Derivatives Carbamic Acids and Derivatives Ethers Polyamines Carboxylic Acids Enolates indole dicarboxylic acid derivative substituted pyrrole benzene pyrrole carbamic acid derivative polyamine enolate ether carboxylic acid derivative carboxylic acid amine organonitrogen compound logP 4.29 ALOGPS logS -5.1 ALOGPS Water Solubility 3.03e-03 g/l ALOGPS logP 4.42 ChemAxon IUPAC Name (2S)-8-{[(tert-butoxy)carbonyl]amino}-2-(1H-indol-3-yl)octanoic acid ChemAxon Traditional IUPAC Name (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid ChemAxon Molecular Weight 374.4739 ChemAxon Monoisotopic Weight 374.220557458 ChemAxon SMILES [H][C@@](CCCCCCNC(=O)OC(C)(C)C)(C(O)=O)C1=CNC2=C1C=CC=C2 ChemAxon Molecular Formula C21H30N2O4 ChemAxon InChI InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1 ChemAxon InChIKey InChIKey=AWVCKFLATUTBCX-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 91.42 ChemAxon Refractivity 104.49 ChemAxon Polarizability 42.48 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 4.76 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24768548 PubChem Substance 99443453 PDB 2S8 BE0003767 S-phase kinase-associated protein 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown S-phase kinase-associated protein 1 Involved in protein binding Essential component of the SCF (SKP1-CUL1-F-box protein) ubiquitin ligase complex, which mediates the ubiquitination of proteins involved in cell cycle progression, signal transduction and transcription. In the SCF complex, serves as an adapter that links the F-box protein to CUL1 SKP1 5q31 None 4.15 18657.9 Human HUGO Gene Nomenclature Committee (HGNC) GNC:10899 GeneCards SKP1 GenBank Gene Database U33760 GenBank Protein Database 995824 UniProtKB P63208 UniProt Accession SKP1_HUMAN Cyclin A/CDK2-associated protein p19 OCP-2 OCP-II Organ of Corti protein 2 p19A p19skp1 RNA polymerase II elongation factor-like protein SIII Transcription elongation factor B >S-phase kinase-associated protein 1 MPSIKLQSSDGEIFEVDVEIAKQSVTIKTMLEDLGMDDEGDDDPVPLPNVNAAILKKVIQ WCTHHKDDPPPPEDDENKEKRTDDIPVWDQEFLKVDQGTLFELILAANYLDIKGLLDVTC KTVANMIKGKTPEEIRKTFNIKNDFTEEEEAQVRKENQWCEEK >492 bp ATGCCTTCAATTAAGTTGCAGAGTTCTGATGGAGAGATATTTGAAGTTGATGTGGAAATT GCCAAACAATCTGTAACTATTAAGACCATGTTGGAAGATTTGGGAATGGATGATGAAGGA GATGATGACCCAGTTCCTCTACCAAATGTGAATGCAGCAATATTAAAAAAGGTCATTCAG TGGTGCACCCACCACAAGGATGACCCTCCTCCTCCTGAAGATGATGAGAACAAAGAAAAG CGGACAGATGATATCCCTGTTTGGGACCAAGAATTCCTGAAAGTTGACCAAGGAACACTT TTTGAACTCATTCTGGCTGCAAACTACTTAGACATCAAAGGTTTGCTTGATGTTACATGC AAGACTGTTGCCAATATGATCAAGGGGAAAACTCCTGAGGAGATTCGCAAGACCTTCAAT ATCAAAAATGACTTTACTGAAGAGGAGGAAGCCCAGGTACGCAAAGAGAACCAGTGGTGT GAAGAGAAGTGA PF01466 Skp1 PF03931 Skp1_POZ "
drug:(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Benzonitriles Phenol Ethers Iodobenzenes Alkyl Aryl Ethers Aryl Iodides Tertiary Alcohols Secondary Carboxylic Acid Amides Carboxylic Acids Enolates Nitriles Polyamines Organoiodides Aldehydes phenol ether benzonitrile iodobenzene alkyl aryl ether aryl iodide aryl halide tertiary alcohol secondary carboxylic acid amide carboxamide group carbonitrile carboxylic acid derivative polyamine nitrile enolate ether carboxylic acid organohalogen organoiodide amine alcohol organonitrogen compound aldehyde logP 2.29 ALOGPS logS -4.3 ALOGPS Water Solubility 2.24e-02 g/l ALOGPS logP 3.32 ChemAxon IUPAC Name (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide ChemAxon Traditional IUPAC Name (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide ChemAxon Molecular Weight 447.2265 ChemAxon Monoisotopic Weight 447.007984749 ChemAxon SMILES C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC=C(C#N)C(I)=C1 ChemAxon Molecular Formula C18H14IN3O3 ChemAxon InChI InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1 ChemAxon InChIKey InChIKey=RXSZCFAPSDTELY-SFHVURJKSA-N ChemAxon Polar Surface Area (PSA) 106.14 ChemAxon Refractivity 102.44 ChemAxon Polarizability 38.44 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.95 ChemAxon pKa (strongest basic) -4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24892823 PubChem Substance 99443510 PDB 3B6 BE0000132 Androgen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Androgen receptor Involved in DNA binding The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Activated, but not phosphorylated, by HIPK3 AR Xq11.2-q12 Nucleus None 6.38 98990.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:644 GenAtlas AR GeneCards AR GenBank Gene Database M20132 GenBank Protein Database 178628 IUPHAR 628 Guide to Pharmacology 107 UniProtKB P10275 UniProt Accession ANDR_HUMAN Dihydrotestosterone receptor >Androgen receptor MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQ QQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSA LECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLK DILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKA VSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKS TEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSR DYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGP GSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPY GYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLE TARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRND CTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLT VSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRM YSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDR IIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIIS VQVPKILSGKVKPIYFHTQ >2760 bp ATGGAAGTGCAGTTAGGGCTGGGAAGGGTCTACCCTCGGCCGCCGTCCAAGACCTACCGA GGAGCTTTCCAGAATCTGTTCCAGAGCGTGCGCGAAGTGATCCAGAACCCGGGCCCCAGG CACCCAGAGGCCGCGAGCGCAGCACCTCCCGGCGCCAGTTTGCTGCTGCTGCAGCAGCAG CAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAAGAGACT AGCCCCAGGCAGCAGCAGCAGCAGCAGGGTGAGGATGGTTCTCCCCAAGCCCATCGTAGA GGCCCCACAGGCTACCTGGTCCTGGATGAGGAACAGCAACCTTCACAGCCGCAGTCGGCC CTGGAGTGCCACCCCGAGAGAGGTTGCGTCCCAGAGCCTGGAGCCGCCGTGGCCGCCAGC AAGGGGCTGCCGCAGCAGCTGCCAGCACCTCCGGACGAGGATGACTCAGCTGCCCCATCC ACGTTGTCCCTGCTGGGCCCCACTTTCCCCGGCTTAAGCAGCTGCTCCGCTGACCTTAAA GACATCCTGAGCGAGGCCAGCACCATGCAACTCCTTCAGCAACAGCAGCAGGAAGCAGTA TCCGAAGGCAGCAGCAGCGGGAGAGCGAGGGAGGCCTCGGGGGCTCCCACTTCCTCCAAG GACAATTACTTAGGGGGCACTTCGACCATTTCTGACAACGCCAAGGAGTTGTGTAAGGCA GTGTCGGTGTCCATGGGCCTGGGTGTGGAGGCGTTGGAGCATCTGAGTCCAGGGGAACAG CTTCGGGGGGATTGCATGTACGCCCCACTTTTGGGAGTTCCACCCGCTGTGCGTCCCACT CCTTGTGCCCCATTGGCCGAATGCAAAGGTTCTCTGCTAGACGACAGCGCAGGCAAGAGC ACTGAAGATACTGCTGAGTATTCCCCTTTCAAGGGAGGTTACACCAAAGGGCTAGAAGGC GAGAGCCTAGGCTGCTCTGGCAGCGCTGCAGCAGGGAGCTCCGGGACACTTGAACTGCCG TCTACCCTGTCTCTCTACAAGTCCGGAGCACTGGACGAGGCAGCTGCGTACCAGAGTCGC GACTACTACAACTTTCCACTGGCTCTGGCCGGACCGCCGCCCCCTCCGCCGCCTCCCCAT CCCCACGCTCGCATCAAGCTGGAGAACCCGCTGGACTACGGCAGCGCCTGGGCGGCTGCG GCGGCGCAGTGCCGCTATGGGGACCTGGCGAGCCTGCATGGCGCGGGTGCAGCGGGACCC GGTTCTGGGTCACCCTCAGCCGCCGCTTCCTCATCCTGGCACACTCTCTTCACAGCCGAA GAAGGCCAGTTGTATGGACCGTGTGGTGGTGGTGGGGGTGGTGGCGGCGGCGGCGGCGGC GGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGAGGCGGGAGCTGTAGCCCCCTAC GGCTACACTCGGCCCCCTCAGGGGCTGGCGGGCCAGGAAAGCGACTTCACCGCACCTGAT GTGTGGTACCCTGGCGGCATGGTGAGCAGAGTGCCCTATCCCAGTCCCACTTGTGTCAAA AGCGAAATGGGCCCCTGGATGGATAGCTACTCCGGACCTTACGGGGACATGCGTTTGGAG ACTGCCAGGGACCATGTTTTGCCCATTGACTATTACTTTCCACCCCAGAAGACCTGCCTG ATCTGTGGAGATGAAGCTTCTGGGTGTCACTATGGAGCTCTCACATGTGGAAGCTGCAAG GTCTTCTTCAAAAGAGCCGCTGAAGGGAAACAGAAGTACCTGTGCGCCAGCAGAAATGAT TGCACTATTGATAAATTCCGAAGGAAAAATTGTCCATCTTGTCGTCTTCGGAAATGTTAT GAAGCAGGGATGACTCTGGGAGCCCGGAAGCTGAAGAAACTTGGTAATCTGAAACTACAG GAGGAAGGAGAGGCTTCCAGCACCACCAGCCCCACTGAGGAGACAACCCAGAAGCTGACA GTGTCACACATTGAAGGCTATGAATGTCAGCCCATCTTTCTGAATGTCCTGGAAGCCATT GAGCCAGGTGTAGTGTGTGCTGGACACGACAACAACCAGCCCGACTCCTTTGCAGCCTTG CTCTCTAGCCTCAATGAACTGGGAGAGAGACAGCTTGTACACGTGGTCAAGTGGGCCAAG GCCTTGCCTGGCTTCCGCAACTTACACGTGGACGACCAGATGGCTGTCATTCAGTACTCC TGGATGGGGCTCATGGTGTTTGCCATGGGCTGGCGATCCTTCACCAATGTCAACTCCAGG ATGCTCTACTTCGCCCCTGATCTGGTTTTCAATGAGTACCGCATGCACAAGTCCCGGATG TACAGCCAGTGTGTCCGAATGAGGCACCTCTCTCAAGAGTTTGGATGGCTCCAAATCACC CCCCAGGAATTCCTGTGCATGAAAGCACTGCTACTCTTCAGCATTATTCCAGTGGATGGG CTGAAAAATCAAAAATTCTTTGATGAACTTCGAATGAACTACATCAAGGAACTCGATCGT ATCATTGCATGCAAAAGAAAAAATCCCACATCCTGCTCAAGACGCTTCTACCAGCTCACC AAGCTCCTGGACTCCGTGCAGCCTATTGCGAGAGAGCTGCATCAGTTCACTTTTGACCTG CTAATCAAGTCACACATGGTGAGCGTGGACTTTCCGGAAATGATGGCAGAGATCATCTCT GTGCAAGTGCCCAAGATCCTTTCTGGGAAAGTCAAGCCCATCTATTTCCACACCCAGTGA PF00104 Hormone_recep PF00105 zf-C4 PF02166 Androgen_recep component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function steroid binding function ligand-dependent nuclear receptor activity function androgen receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Hydroquinolones Aminoquinolines and Derivatives Hydroquinolines Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Dihydrothiophenes Imidothioesters Secondary Carboxylic Acid Amides Tertiary Amines Primary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates Organochlorides Alkyl Chlorides quinolone tetrahydroquinolone aminoquinoline tetrahydroquinoline benzene 2,5-dihydrothiophene tertiary carboxylic acid amide secondary carboxylic acid amide imidothioester tertiary amine carboxamide group primary carboxylic acid amide polyamine carboxylic acid enolate organonitrogen compound organochloride organohalogen amine alkyl halide alkyl chloride logP 0.82 ALOGPS logS -3.5 ALOGPS Water Solubility 1.28e-01 g/l ALOGPS logP 0.68 ChemAxon IUPAC Name (2S)-N-[(3S)-1-(carbamoylmethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide ChemAxon Traditional IUPAC Name (2S)-N-[(3S)-1-(carbamoylmethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide ChemAxon Molecular Weight 402.855 ChemAxon Monoisotopic Weight 402.055338763 ChemAxon SMILES [H][C@@]1(Cl)SC2=NC(=CC2=C1)C(=O)N[C@@]1([H])CC2=C(C=CC=C2)N(CC(N)=O)C1=O ChemAxon Molecular Formula C18H15ClN4O3S ChemAxon InChI InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1 ChemAxon InChIKey InChIKey=ACSGSLPOHKRZCY-GXTWGEPZSA-N ChemAxon Polar Surface Area (PSA) 104.86 ChemAxon Refractivity 104 ChemAxon Polarizability 40.5 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.4 ChemAxon pKa (strongest basic) 1.45 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937093 PubChem Substance 99444264 PDB FRY BE0000916 Glycogen phosphorylase, muscle form Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glycogen phosphorylase, muscle form Carbohydrate transport and metabolism Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties PYGM 11q12-q13.2 None 7.03 97093.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9726 GenAtlas PYGM GeneCards PYGM GenBank Gene Database M32598 GenBank Protein Database 190784 UniProtKB P11217 UniProt Accession PYGM_HUMAN EC 2.4.1.1 Myophosphorylase >Glycogen phosphorylase, muscle form MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTV RDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDM EELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKISGGWQMEEA DDWLRYGNPWEKARPEFTLPVHFYGHVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVN TMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFV VAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRILVDLERM DWDKAWDVTVRTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFP GDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKF QNKTNGITPRRWLVLCNPGLAEVIAERIGEDFISDLDQLRKLLSFVDDEAFIRDVAKVKQ ENKLKFAAYLEREYKVHINPNSLFDIQVKRIHEYKRQLLNCLHVITLYNRIKREPNKFFV PRTVMIGGKAAPGYHMAKMIIRLVTAIGDVVNHDPAVGDRLRVIFLENYRVSLAEKVIPA ADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVD KLDQRGYNAQEYYDRIPELRQVIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYED YIKCQEKVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDE AI >2529 bp ATGTCCCGGCCCCTGTCAGACCAAGAGAAAAGAAAGCAAATCAGTGTGCGTGGCCTGGCC GGCGTGGAGAACGTGACTGAGCTGAAAAAGAACTTCAACCGGCACCTGCATTTCACACTC GTAAAGGACCGCAATGTGGCCACCCCACGAGACTACTACTTTGCTCTGGCCCATACCGTG CGCGACCACCTCGTGGGGCGGTGGATCCGCACGCAGCAGCACTACTATGAGAAGGACCCC AAGAGGATCTACTACCTGTCTTTAGAGTTCTATATGGGACGGACGCTACAGAACACCATG GTGAACCTGGCCTTAGAGAATGCCTGTGACGAGGCCACCTACCAGCTGGGCCTGGACATG GAGGAGCTGGAGGAAATTGAGGAGGATGCGGGGCTGGGCAACGGGGGCCTGGGCCGGCTG GCAGCCTGCTTTCTTGACTCCATGGCAACACTGGGCCTGGCTGCCTATGGCTACGGGATT CGCTATGAGTTTGGGATTTTTAACCAGAAGATCTCCGGGGGCTGGCAGATGGAGGAGGCC GATGACTGGCTTCGCTACGGCAACCCCTGGGAGAAGGCCCGGCCCGAGTTCACGCTACCT GTGCACTTCTACGGCCATGTGGAGCACACCAGCCAGGGTGCCAAGTGGGTGGACACACAG GTGGTACTGGCCATGCCCTACGATACCCCGGTGCCTGGCTATCGCAACAATGTTGTCAAC ACCATGCGCCTCTGGTCTGCCAAGGCTCCCAATGACTTCAACCTCAAGGACTTCAATGTC GGTGGCTACATCCAGGCTGTGTTGGACCGAAACCTGGCGGAGAACATCTCTCGTGTCCTG TACCCCAATGATAATTTCTTCGAAGGGAAGGAGCTGCGGCTGAAGCAGGAGTATTTCGTG GTGGCTGCCACCCTCCAGGACATCATCCGTCGCTTCAAGTCTTCCAAGTTCGGCTGCCGT GATCCCGTGCGCACGAACTTCGATGCCTTCCCAGATAAGGTGGCCATCCAGCTCAATGAC ACCCACCCCTCCCTGGCCATCCCCGAGCTGATGAGGATCCTGGTGGACCTGGAACGGATG GACTGGGACAAGGCGTGGGATGTGACAGTGAGGACCTGTGCCTACACCAACCACACGGTG CTGCCCGAGGCCCTGGAGCGCTGGCCGGTGCACCTCTTGGAGACGCTGCTGCCGCGGCAC CTCCAGATCATCTACGAGATCAACCAGCGCTTCCTCAACCGGGTGGCGGCCGCATTCCCA GGGGACGTAGACCGGCTGCGGCGCATGTCGCTGGTGGAGGAGGGCGCAGTGAAGCGCATC AACATGGCACACCTGTGCATCGCGGGGTCGCACGCCGTCAACGGTGTGGCCCGCATCCAC TCGGAGATCCTCAAGAAGACCATCTTCAAAGACTTCTATGAGCTGGAGCCTCATAAGTTC CAGAATAAGACCAACGGCATCACCCCTCGGCGCTGGCTGGTTCTGTGTAACCCCGGGCTG GCAGAGGTCATTGCTGAGCGCATCGGGGAGGACTTCATCTCTGACCTGGACCAGCTGCGC AAACTGCTCTCCTTTGTGGATGATGAAGCTTTCATTCGGGATGTGGCCAAAGTGAAGCAG GAAAACAAGTTGAAGTTTGCTGCCTACCTAGAGAGGGAATACAAAGTCCACATCAACCCC AACTCACTCTTCGACATCCAGGTGAAGCGGATTCACGAATATAAACGACAGCTCCTCAAC TGCCTCCATGTCATCACCCTGTACAACCGCATCAAGAGGGAGCCCAATAAGTTTTTTGTG CCTCGGACTGTGATGATTGGAGGGAAGGCTGCACCTGGGTACCACATGGCCAAGATGATC ATCAGACTCGTCACAGCCATCGGGGATGTGGTCAACCATGACCCGGCAGTGGGTGACCGC CTCCGTGTCATCTTCCTGGAGAACTACCGAGTCTCACTGGCCGAGAAAGTGATCCCAGCT GCAGACCTCTCTGAGCAGATCTCCACTGCGGGCACTGAAGCCTCAGGCACCGGCAACATG AAGTTCATGCTCAACGGGGCTCTGACCATTGGCACCATGGACGGGGCCAATGTGGAGATG GCAGAAGAGGCGGGAGAGGAAAACTTCTTCATCTTTGGCATGCGGGTGGAGGATGTGGAT AAGCTTGACCAAAGAGGGTACAATGCCCAGGAGTACTACGATCGCATTCCTGAGCTTCGG CAGGTCATTGAGCAGCTGAGCAGTGGCTTCTTCTCCCCCAAACAACCCGACCTGTTCAAG GACATTGTCAATATGCTCATGCACCATGACCGGTTTAAAGTCTTCGCAGATTATGAAGAC TACATTAAATGCCAGGAGAAAGTCAGCGCCTGGTACAAGAACCCAAGAGAGTGGACGCGG ATGGTGATCCGGAACATAGCCACTTCTGGCAAGTTCTCCAGTGACCGCACCATTGCCCAG TATGCCCGGGAGATCTGGGGTGTGGAGCCTTCCCGCCAGCGCCTGCCAGCCCCGGATGAG GCCATCTGA PF00343 Phosphorylase function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function phosphorylase activity function binding function catalytic activity function vitamin binding function pyridoxal phosphate binding function transferase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism "
drug:(2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE	" experimental This compound belongs to the phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group. Phenylimidazolidines Organic Compounds Heterocyclic Compounds Azolidines Imidazolidines Phenylpropylamines Imidazolidinones Tertiary Amines Azo Compounds Cyclic Alcohols and Derivatives Enolates Carboxylic Acid Amides Polyamines benzene imidazolidinone cyclic alcohol tertiary amine azo compound carboxamide group polyamine carboxylic acid derivative enolate amine organonitrogen compound logP 2.24 ALOGPS logS -3.5 ALOGPS Water Solubility 1.11e-01 g/l ALOGPS logP 0.97 ChemAxon IUPAC Name (2S)-N-[(3Z)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide ChemAxon Traditional IUPAC Name (2S)-N-[(3Z)-5-cyclopropylpyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide ChemAxon Molecular Weight 337.3758 ChemAxon Monoisotopic Weight 337.153874877 ChemAxon SMILES O=C(\N=C1/N=NC(=C1)C1CC1)[C@](C)([H])C1=CC=C(C=C1)N1CCNC1=O ChemAxon Molecular Formula C18H19N5O2 ChemAxon InChI InChI=1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16-/t11-/m0/s1 ChemAxon InChIKey InChIKey=JPAWNIKVRIVDBT-PORMKJMCSA-N ChemAxon Polar Surface Area (PSA) 86.49 ChemAxon Refractivity 93.14 ChemAxon Polarizability 36.09 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 15.08 ChemAxon pKa (strongest basic) -3.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9601217 PubChem Substance 99443608 ChemSpider 7875343 PDB 529 BE0003734 Cyclin-A2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-A2 Involved in protein binding Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions CCNA2 4q25-q31 Nucleus. Cytoplasm None 6.52 48536.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:1578 GeneCards CCNA2 GenBank Gene Database X51688 GenBank Protein Database 30307 UniProtKB P20248 UniProt Accession CCNA2_HUMAN Cyclin-A >Cyclin-A2 MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAALAVLKSGNPRG LAQQQRPKTRRVAPLKDLPVNDEHVTVPPWKANSKQPAFTIHVDEAEKEAQKKPAESQKI EREDALAFNSAISLPGPRKPLVPLDYPMDGSFESPHTMDMSIVLEDEKPVSVNEVPDYHE DIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYID RFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLK VLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAF HLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHG VSLLNPPETLNL >1299 bp ATGTTGGGCAACTCTGCGCCGGGGCCTGCGACCCGCGAGGCGGGCTCGGCGCTGCTAGCA TTGCAGCAGACGGCGCTCCAAGAGGACCAGGAGAATATCAACCCGGAAAAGGCAGCGCCC GTCCAACAACCGCGGACCCGGGCCGCGCTGGCGGTACTGAAGTCCGGGAACCCGCGGGGT CTAGCGCAGCAGCAGAGGCCGAAGACGAGACGGGTTGCACCCCTTAAGGATCTTCCTGTA AATGATGAGCATGTCACCGTTCCTCCTTGGAAAGCAAACAGTAAACAGCCTGCGTTCACC ATTCATGTGGATGAAGCAGAAAAAGAAGCTCAGAAGAAGCCAGCTGAATCTCAAAAAATA GAGCGTGAAGATGCCCTGGCTTTTAATTCAGCCATTAGTTTACCTGGACCCAGAAAACCA TTGGTCCCTCTTGATTATCCAATGGATGGTAGTTTTGAGTCACCACATACTATGGACATG TCAATTGTATTAGAAGATGAAAAGCCAGTGAGTGTTAATGAAGTACCAGACTACCATGAG GATATTCACACATACCTTAGGGAAATGGAGGTTAAATGTAAACCTAAAGTGGGTTACATG AAGAAACAGCCAGACATCACTAACAGTATGAGAGCTATCCTCGTGGACTGGTTAGTTGAA GTAGGAGAAGAATATAAACTACAGAATGAGACCCTGCATTTGGCTGTGAACTACATTGAT AGGTTCCTGTCTTCCATGTCAGTGCTGAGAGGAAAACTTCAGCTTGTGGGCACTGCTGCT ATGCTGTTAGCCTCAAAGTTTGAAGAAATATACCCCCCAGAAGTAGCAGAGTTTGTGTAC ATTACAGATGATACCTACACCAAGAAACAAGTTCTGAGAATGGAGCATCTAGTTTTGAAA GTCCTTACTTTTGACTTAGCTGCTCCAACAGTAAATCAGTTTCTTACCCAATACTTTCTG CATCAGCAGCCTGCAAACTGCAAAGTTGAAAGTTTAGCAATGTTTTTGGGAGAATTAAGT TTGATAGATGCTGACCCATACCTCAAGTATTTGCCATCAGTTATTGCTGGAGCTGCCTTT CATTTAGCACTCTACACAGTCACGGGACAAAGCTGGCCTGAATCATTAATACGAAAGACT GGATATACCCTGGAAAGTCTTAAGCCTTGTCTCATGGACCTTCACCAGACCTACCTCAAA GCACCACAGCATGCACAACAGTCAATAAGAGAAAAGTACAAAAATTCAAAGTATCATGGT GTTTCTCTCCTCAACCCACCAGAGACACTAAATCTGTAA PF02984 Cyclin_C PF00134 Cyclin_N component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle process regulation of biological process process regulation of physiological process process regulation of cellular physiological process process regulation of cell cycle process regulation of progression through cell cycle BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(2S)-hydroxy(4-hydroxyphenyl)ethanoic acid	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Phenols and Derivatives Alpha Hydroxy Acids and Derivatives Polyols Secondary Alcohols Enols Enolates Carboxylic Acids Polyamines Aldehydes phenol derivative hydroxy acid alpha-hydroxy acid polyol secondary alcohol polyamine enolate enol carboxylic acid derivative carboxylic acid alcohol aldehyde logP 0.86 ALOGPS logS -1.3 ALOGPS Water Solubility 7.69e+00 g/l ALOGPS logP 0.59 ChemAxon IUPAC Name (2S)-2-hydroxy-2-(4-hydroxyphenyl)acetic acid ChemAxon Traditional IUPAC Name (S)-hydroxy(4-hydroxyphenyl)acetic acid ChemAxon Molecular Weight 168.1467 ChemAxon Monoisotopic Weight 168.042258744 ChemAxon SMILES [H][C@@](O)(C(O)=O)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C8H8O4 ChemAxon InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1 ChemAxon InChIKey InChIKey=YHXHKYRQLYQUIH-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 77.76 ChemAxon Refractivity 40.68 ChemAxon Polarizability 15.63 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.3 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 439940 PubChem Substance 99444367 ChemSpider 388970 PDB HHH BE0004115 4-hydroxymandelate synthase Amycolatopsis orientalis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 4-hydroxymandelate synthase Amino acid transport and metabolism None 4.59 38338.2 Amycolatopsis orientalis GenBank Gene Database AJ223998 GenBank Protein Database 2894184 UniProtKB O52791 UniProt Accession HMAS_AMYOR >PCZA361.1 MQNFEIDYVEMYVENLEVAAFSWVDKYAFAVAGTSRSADHRSIALRQGQVTLVLTEPTSD RHPAAAYLQTHGDGVADIAMATSDVAAAYEAAVRAGAEAVRAPGQHSEAAVTTATIGGFG DVVHTLIQRDGTSAELPPGFTGSMDVTNHGKGDVDLLGIDHFAICLNAGDLGPTVEYYER ALGFRQIFDEHIVVGAQAMNSTVVQSASGAVTLTLIEPDRNADPGQIDEFLKDHQGAGVQ HIAFNSNDAVRAVKALSERGVEFLKTPGAYYDLLGERITLQTHSLDDLRATNVLADEDHG GQLFQIFTASTHPRHTIFFEVIERQGAGTFGSSNIKALYEAVELERTGQSEFGAARR >1476 bp ATGTCGGTCGAAGACTTCGATGTGGTTGTTGCTGGTGGCGGGCCTGCCGGTTCGACCGTG GCCACCTTGGTGGCGATGCAGGGGCATCGGGTGCTGTTGCTGGAGAAAGAGGTCTTTCCC CGGTACCAGATCGGTGAGTCGCTGCTGCCTGCCACGGTGCACGGGGTGTGCCGGATGCTC GGCATCACGGACGAGCTGGCCAATGCCGGGTTCCCGGTGAAGCGGGGCGGCACTTTCCGC TGGGGTGCGCGTCCGGAGCCGTGGACGTTCCACTTCGGTATCTCCGCCAAGATGGCGGGC TCGACGTCGCACGCCTATCAGGTCGAGCGGGCGCGGTTCGACGAGATCTTGCTGAACAAC GCCAAGCGCAAGGGCGTGGTCGTGCGGGAAGGGTCCCCGGTCACCGATGTGGTGGAAGAC GGTGAGCGGGTCACCGGTCTGCGGTACACCGACGCCGATGGCAACGAGCGTGAAGTGTCA GCGCGCTTCGTGATCGACGCGTCGGGCAACAAGAGCCGCCTCTACTCCAAGGTCGGCGGT TCGCGGAACTACTCGGAGTTCTTCCGCAGCCTCGCGCTGTTCGGCTACTTCGAGGGTGGC AAGCGGCTGCCCGCGCCGGTCTCGGGAAACATCCTGAGCGTTGCCTTCGACAGCGGCTGG TTCTGGTACATCCCGCTGAGCGACACGCTGACCAGCGTCGGCGCGGTGGTGCGCCGGGAG GACGCCGAGAAGATCCAGGGTGACCGGGAGAAGGCGCTCAACGCCCTGATCGCCGAGTGC CCGCTGATCTCGGAGTACCTCGCGAACGCGACCAGGGTGACGACCGGCAAGTACGGGGAG TTACGCGTCCGCAAGGACTACTCCTACCAGCAGGAGACCTACTGGCGGCCGGGGATGATC CTGATCGGCGACGCCGCGTGCTTCGTGGACCCGGTGTTCTCGTCCGGTGTGCACCTGGCG ACCTACAGCGCGCTGCTCGCGGCCCGGTCAATCAACAGCGTCCTGGCGGGCGATCTGGAC GAGAAGACCGCACTGAACGAGTTCGAAATGCGGTATCGCCGCGAGTACGGGGTGTTCTAC GAGTTCCTCGTGTCGTTCTATCAGATGAACGTGAATGAGGAGTCGTATTTCTGGCAGGCC AAGAAGGTCACGCAGAACCAGAGCACCGATATCGAGTCGTTCGTCGAACTGATCGGTGGG GTGTCGTCCGGTGAGACCGCGCTGACGGCCGCTGACCGGATCGCCGCGCGCAGTGCCGAA TTCGCCGCGGCCGTGGACCAGATGGCCAGCGGCGACGGCGACAACATGGTGCCGATGTTC AAGTCGACGGTGGTCAAGCAGGCGATGCAGGAAGCGGGCCAGGTCCAGATGAAGGCGCTG CTCGGCGAGGACGCCGAACCCGAGCTGCCGCTGTTCCCCGGCGGCCTGGTGACCTCGCCC GACGGAATGAAATGGCTGCCGCACCATCCGGCATGA PF00903 Glyoxalase function oxidoreductase activity function oxidoreductase activity, acting on single donors with incorporation of molecular oxygen function oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen function 4-hydroxyphenylpyruvate dioxygenase activity function catalytic activity process amino acid and derivative metabolism process aromatic amino acid family metabolism process physiological process process metabolism process cellular metabolism process amino acid metabolism "
drug:(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol	" experimental This compound belongs to the purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Purines and Purine Derivatives Organic Compounds Heterocyclic Compounds Imidazopyrimidines Purines and Purine Derivatives Aminopyrimidines and Derivatives Primary Aromatic Amines N-substituted Imidazoles Secondary Alcohols Polyamines aminopyrimidine pyrimidine primary aromatic amine n-substituted imidazole azole imidazole secondary alcohol polyamine alcohol primary amine amine organonitrogen compound logP 2.1 ALOGPS logS -2.8 ALOGPS Water Solubility 4.40e-01 g/l ALOGPS logP 2.14 ChemAxon IUPAC Name (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol ChemAxon Traditional IUPAC Name (2S,3R)-3-(6-aminopurin-9-yl)nonan-2-ol ChemAxon Molecular Weight 277.3653 ChemAxon Monoisotopic Weight 277.190260383 ChemAxon SMILES [H][C@@](C)(O)[C@@]([H])(CCCCCC)N1C=NC2=C(N)N=CN=C12 ChemAxon Molecular Formula C14H23N5O ChemAxon InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1 ChemAxon InChIKey InChIKey=IOSAAWHGJUZBOG-WDEREUQCSA-N ChemAxon Polar Surface Area (PSA) 89.85 ChemAxon Refractivity 79.55 ChemAxon Polarizability 31.05 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.81 ChemAxon pKa (strongest basic) 5.11 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 149790 PubChem Substance 99444182 ChemSpider 132030 PDB EH9 BE0002214 Adenosine deaminase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Adenosine deaminase Replication, recombination and repair Adenosine + H(2)O = inosine + NH(3) ADA 20q12-q13.11 Cytoplasmic None 5.8 40765.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:186 GenAtlas ADA GeneCards ADA GenBank Gene Database X02994 GenBank Protein Database 28380 UniProtKB P00813 UniProt Accession ADA_HUMAN Adenosine aminohydrolase EC 3.5.4.4 >Adenosine deaminase MAQTPAFDKPKVELHVHLDGSIKPETILYYGRRRGIALPANTAEGLLNVIGMDKPLTLPD FLAKFDYYMPAIAGCREAIKRIAYEFVEMKAKEGVVYVEVRYSPHLLANSKVEPIPWNQA EGDLTPDEVVALVGQGLQEGERDFGVKARSILCCMRHQPNWSPKVVELCKKYQQQTVVAI DLAGDETIPGSSLLPGHVQAYQEAVKSGIHRTVHAGEVGSAEVVKEAVDILKTERLGHGY HTLEDQALYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRLKNDQANYSLNTDDPLIF KSTLDTDYQMTKRDMGFTEEEFKRLNINAAKSSFLPEDEKRELLDLLYKAYGMPPSASAG QNL >1092 bp ATGGCCCAGACGCCCGCCTTCGACAAGCCCAAAGTAGAACTGCATGTCCACCTAGACGGA TCCATCAAGCCTGAAACCATCTTATACTATGGCAGGAGGAGAGGGATCGCCCTCCCAGCT AACACAGCAGAGGGGCTGCTGAACGTCATTGGCATGGACAAGCCGCTCACCCTTCCAGAC TTCCTGGCCAAGTTTGACTACTACATGCCTGCTATCGCGGGCTGCCGGGAGGCTATCAAA AGGATCGCCTATGAGTTTGTAGAGATGAAGGCCAAAGAGGGCGTGGTGTATGTGGAGGTG CGGTACAGTCCGCACCTGCTGGCCAACTCCAAAGTGGAGCCAATCCCCTGGAACCAGGCT GAAGGGGACCTCACCCCAGACGAGGTGGTGGCCCTAGTGGGCCAGGGCCTGCAGGAGGGG GAGCGAGACTTCGGGGTCAAGGCCCGGTCCATCCTGTGCTGCATGCGCCACCAGCCCAAC TGGTCCCCCAAGGTGGTGGAGCTGTGTAAGAAGTACCAGCAGCAGACCGTGGTGGCCATT GACCTGGCTGGAGATGAGACCATCCCAGGAAGCAGCCTCTTGCCTGGACATGTCCAGGCC TACCAGGAGGCTGTGAAGAGCGGCATTCACCGTACTGTCCACGCCGGGGAGGTGGGCTCG GCCGAAGTAGTAAAAGAGGCTGTGGACATACTCAAGACAGAGCGGCTGGGACACGGCTAC CACACCCTGGAAGACCAGGCCCTTTATAACAGGCTGCGGCAGGAAAACATGCACTTCGAG ATCTGCCCCTGGTCCAGCTACCTCACTGGTGCCTGGAAGCCGGACACGGAGCATGCAGTC ATTCGGCTCAAAAATGACCAGGCTAACTACTCGCTCAACACAGATGACCCGCTCATCTTC AAGTCCACCCTGGACACTGATTACCAGATGACCAAACGGGACATGGGCTTTACTGAAGAG GAGTTTAAAAGGCTGAACATCAATGCGGCCAAATCTAGTTTCCTCCCAGAAGATGAAAAG AGGGAGCTTCTCGACCTGCTCTATAAAGCCTATGGGATGCCACCTTCAGCCTCTGCAGGG CAGAACCTCTGA PF00962 A_deaminase function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amidines function deaminase activity function adenosine deaminase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process purine nucleoside monophosphate biosynthesis process purine ribonucleoside monophosphate biosynthesis process purine nucleotide metabolism process physiological process process purine nucleotide biosynthesis "
drug:(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid	" experimental This compound belongs to the phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. Phenylpyruvic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylpyruvic Acid Derivatives Phenylpropanoic Acids Sugar Acids and Derivatives Beta Hydroxy Acids and Derivatives Fluorobenzenes Trioses Aryl Fluorides Alpha Hydroxy Acids and Derivatives 1,2-Diols Secondary Alcohols Carboxylic Acids Enolates Polyamines Aldehydes Organofluorides beta-hydroxy acid fluorobenzene sugar acid hydroxy acid monosaccharide triose monosaccharide alpha-hydroxy acid saccharide aryl halide aryl fluoride secondary alcohol 1,2-diol carboxylic acid carboxylic acid derivative enolate polyamine organofluoride organohalogen alcohol aldehyde logP 0.28 ALOGPS logS -1.4 ALOGPS Water Solubility 7.39e+00 g/l ALOGPS logP 0.41 ChemAxon IUPAC Name (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid ChemAxon Traditional IUPAC Name (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid ChemAxon Molecular Weight 200.1638 ChemAxon Monoisotopic Weight 200.048486981 ChemAxon SMILES [H][C@@](O)(C(O)=O)[C@@]([H])(O)C1=CC=C(F)C=C1 ChemAxon Molecular Formula C9H9FO4 ChemAxon InChI InChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1 ChemAxon InChIKey InChIKey=DWYLYIVEFVSGCP-YUMQZZPRSA-N ChemAxon Polar Surface Area (PSA) 77.76 ChemAxon Refractivity 44.88 ChemAxon Polarizability 17.61 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.27 ChemAxon pKa (strongest basic) -3.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23644579 PubChem Substance 99443417 PDB 295 BE0003755 MIO-dependent tyrosine 2,3-aminomutase Streptomyces globisporus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown MIO-dependent tyrosine 2,3-aminomutase Amino acid transport and metabolism L-histidine = urocanate + NH(3) Cytoplasm (By similarity) None 5.4 58138.4 Streptomyces globisporus GenBank Gene Database AY048670 GenBank Protein Database 24575077 UniProtKB Q8GMG0 UniProt Accession TAM_STRGL >Histidine ammonia-lyase MALTQVETEIVPVSVDGETLTVEAVRRVAEERATVDVPAESIAKAQKSREIFEGIAEQNI PIYGVTTGYGEMIYMQVDKSKEVELQTNLVRSHSAGVGPLFAEDEARAIVAARLNTLAKG HSAVRPIILERLAQYLNEGITPAIPEIGSLGASGDLAPLSHVASTLIGEGYVLRDGRPVE TAQVLAERGIEPLELRFKEGLALINGTSGMTGLGSLVVGRALEQAQQAEIVTALLIEAVR GSTSPFLAEGHDIARPHEGQIDTAANMRALMRGSGLTVEHADLRRELQKDKEAGKDVQRS EIYLQKAYSLRAIPQVVGAVRDTLYHARHKLRIELNSANDNPLFFEGKEIFHGANFHGQP IAFAMDFVTIALTQLGVLAERQINRVLNRHLSYGLPEFLVSGDPGLHSGFAGAQYPATAL VAENRTIGPASTQSVPSNGDNQDVVSMGLISARNARRVLSNNNKILAVEYLAAAQAVDIS GRFDGLSPAAKATYEAVRRLVPTLGVDRYMADDIELVADALSRGEFLRAIARETDIQLR >1497 bp GTGAGGGCTCTGCCGGGAAGTGGCGGATTGCGCATGGCAGGAGATGCCCCGACAGCGGCC GGGAATCGACGATGTCCCCCGACCCCTATCCAGCGTCCGCTGATCCTCAGGAGGCAGACC TTGCAGGCTCCAGAAGCGAAGAACGGCCGGTCCCCGGAGCAGCCGCAGGAAGAGCGGATC GTCCTGGACGTATGGCTGGCGAACTACCCGTTCCCCACCTATGACGGGCGTGACTTCCTC GCTCCGCTGCGCGAGCGGGCGGCGGAGTTCGAGCGCGCCCACCCCCGATACCGGGTCGAC ATCAACGGCCACGACTTCTGGACCATCCCCGAGAAGGTGGCGCGCGCCACCGCGGAGGGC AGGCCTCCGCACATAGCGGGCTACTACGCCACCGACAGCCAGTTGGCGCGGGACGCGCGC AGGCCCGACGGGAAGCCGGTCTTCACCTCGGTGGAGGCCGCGTTGGCCGGCCGGACGGAG ATACTGGGACACCCGGTGGTGGTGGAGGACCTCGACCCCGTGGTGCGCGACTCCTACTCG TTCGGGGGCGAGTTGGTGTCGCTGCCGCTCACGGTCACCACCATGCTCTGCTACGCCAAC TCCTCCCTCCTCGCGCGCGCCGGTGTTCCGGAGTTGCCCCGTACCTGGGATGAGGTCGAA GCAGCCTGCCAGGCGGTGGCCAGCGTCGACGGGGGGCCCGGTCACGGAATCACCTGGGCC AACGACGGCTGGGTTTTCCAGCAGGCCGTCGCCCTTCAGAACGGGGTGCTGACCGATCAG GACAACGGCCGCTCCGGCTCCGCCACGACGGTGGACGTCACATCGGACGAGATGCTGGAC TGGGTCCGCTGGTGGACGCACCTCCATGAGCGCGGCCATTACCTCTACACGGGCGGGCCC TCGGACTGGGGCGGGGCGTTCGAGGCTTTCGTCCAGCAGAAGGTCGCATTCACCTTCGAC TCGTCCAAGGCCGCCCGGGAACTCATCCAGGCCGGTGCACAGGCCGGTTTCGAGGTCGCG GTGTTCCCGTTGCCCAGGAACGCGAAGGCCCCGGTAGCGGGCCAGCCCGTCTCGGGAGAC TCCCTGTGGCTGGCCGCGGGACTCGACGAGACCACGCAGGACGGGCTGCTCGCTCTCACC CAGTACCTGATCAGCCCGGCCAACGCCGCGGACTGGCACCGCACCAACGGTTTCGTACCG GTGACCGGCGCGGCCGGGGAACTGCTGGAAGCGACAGGCTGGTTCGACCGCCGGCCGCAG CAACGGGTGGCCGGGGAGCAGTTGAAGGCGTCCGACCGGTCACCGGCGGCGCTCGGCGCG CTGCTCGGCGACTTCGCGGCCGTCAACGAGGTCATCACCGCAGCGATGGACGATGTCCTG CGCAGTGGAGCGGACCCCGCGAAGGCCTTCGCCGAAGCCGGCGTGGCCGCCCAGCAACTG CTCGATGCCTACAACGCCCGGAACCGCTCCGGATCCGGGACCCCCTCCGCCGTCTGA PF00221 PAL component cell component intracellular component cytoplasm function ammonia-lyase activity function histidine ammonia-lyase activity function ligase activity function catalytic activity function ligase activity, forming carbon-nitrogen bonds function acid-ammonia (or amide) ligase activity function ammonia ligase activity function lyase activity function carbon-nitrogen lyase activity process amino acid metabolism process amino acid and derivative metabolism process biosynthesis process histidine family amino acid metabolism process histidine metabolism process histidine catabolism process physiological process process metabolism process cellular metabolism "
drug:(2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Bicyclic Monoterpenes Aromatic Monoterpenes Triazolopyridines Pyridines and Derivatives Tertiary Carboxylic Acid Amides Pyrrolidines Triazoles Tertiary Amines Polyamines Enolates Carboxylic Acids Organofluorides Monoalkylamines Alkyl Fluorides limonane-,terpinane-,phellandrane monoterpene aromatic monoterpene bicyclic monoterpene monoterpene triazolopyridine pyridine pyrrolidine azole tertiary carboxylic acid amide 1,2,4-triazole carboxamide group tertiary amine carboxylic acid polyamine enolate amine primary aliphatic amine organofluoride organohalogen primary amine alkyl halide alkyl fluoride organonitrogen compound logP 1.56 ALOGPS logS -3.3 ALOGPS Water Solubility 2.30e-01 g/l ALOGPS logP 1.62 ChemAxon IUPAC Name (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide ChemAxon Traditional IUPAC Name (2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide ChemAxon Molecular Weight 448.5094 ChemAxon Monoisotopic Weight 448.239830644 ChemAxon SMILES [H][C@@](N)(C(=O)N1CCC(F)(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CN2N=CN=C2C=C1 ChemAxon Molecular Formula C22H30F2N6O2 ChemAxon InChI InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1 ChemAxon InChIKey InChIKey=JNAZOMVWUGPITI-LNMJFAINSA-N ChemAxon Polar Surface Area (PSA) 96.83 ChemAxon Refractivity 125.98 ChemAxon Polarizability 46.09 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 18.91 ChemAxon pKa (strongest basic) 7.39 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11554165 PubChem Substance 99443563 ChemSpider 24685560 PDB 474 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOHEXYL)BUTANAMIDE	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Bicyclic Monoterpenes Aromatic Monoterpenes Triazolopyridines Pyridines and Derivatives Tertiary Carboxylic Acid Amides Pyrrolidines Triazoles Tertiary Amines Polyamines Enolates Carboxylic Acids Organofluorides Monoalkylamines Alkyl Fluorides limonane-,terpinane-,phellandrane monoterpene aromatic monoterpene bicyclic monoterpene monoterpene triazolopyridine pyridine pyrrolidine azole tertiary carboxylic acid amide 1,2,4-triazole carboxamide group tertiary amine carboxylic acid polyamine enolate amine primary aliphatic amine organofluoride organohalogen primary amine alkyl halide alkyl fluoride organonitrogen compound logP 1.2 ALOGPS logS -3.5 ALOGPS Water Solubility 1.52e-01 g/l ALOGPS logP 0.81 ChemAxon IUPAC Name (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-5-yl}cyclohexyl]butanamide ChemAxon Traditional IUPAC Name (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-5-yl}cyclohexyl]butanamide ChemAxon Molecular Weight 430.5189 ChemAxon Monoisotopic Weight 430.249252471 ChemAxon SMILES [H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CC=CC2=NC=NN12 ChemAxon Molecular Formula C22H31FN6O2 ChemAxon InChI InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1 ChemAxon InChIKey InChIKey=ZPWDKZWKUOYOHA-UKSSEWCLSA-N ChemAxon Polar Surface Area (PSA) 96.83 ChemAxon Refractivity 125.95 ChemAxon Polarizability 45.57 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 18.94 ChemAxon pKa (strongest basic) 7.39 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11495704 PubChem Substance 99443606 ChemSpider 24684686 PDB 524 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Toluenes Sulfonamides Sulfonyls Enolates Carboxylic Acids Polyamines Aldehydes Alcohols and Polyols toluene benzene sulfonamide sulfonyl sulfonic acid derivative enolate carboxylic acid polyamine organonitrogen compound amine alcohol aldehyde logP 0.43 ALOGPS logS -2.4 ALOGPS Water Solubility 1.20e+00 g/l ALOGPS logP 1.53 ChemAxon IUPAC Name (2S,3S)-3-formyl-2-[(4-methylbenzene)sulfonamidomethyl]pentanoic acid ChemAxon Traditional IUPAC Name (2S,3S)-3-formyl-2-(4-methylbenzenesulfonamidomethyl)pentanoic acid ChemAxon Molecular Weight 313.369 ChemAxon Monoisotopic Weight 313.098393413 ChemAxon SMILES [H][C@@](CC)(C=O)[C@@]([H])(CNS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O ChemAxon Molecular Formula C14H19NO5S ChemAxon InChI InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1 ChemAxon InChIKey InChIKey=IDDWUPNJUMHKFQ-DGCLKSJQSA-N ChemAxon Polar Surface Area (PSA) 100.54 ChemAxon Refractivity 78.03 ChemAxon Polarizability 31.01 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.58 ChemAxon pKa (strongest basic) -7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6323526 PubChem Substance 99445111 ChemSpider 4883462 PDB TPX BE0003758 Chymotrypsin-like elastase family member 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Chymotrypsin-like elastase family member 1 Involved in calcium ion binding Acts upon elastin CELA1 12q13 Secreted None 8.38 27798.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:3308 GeneCards CELA1 GenBank Gene Database AF120493 GenBank Protein Database 4731318 UniProtKB Q9UNI1 UniProt Accession CELA1_HUMAN Elastase-1 >Chymotrypsin-like elastase family member 1 MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGGTLIRQNWVMT AAHCVDYQKTFRVVAGDHNLSQNDGTEQYVSVQKIVVHPYWNSDNVAAGYDIALLRLAQS VTLNSYVQLGVLPQEGAILANNSPCYITGWGKTKTNGQLAQTLQQAYLPSVDYAICSSSS YWGSTVKNTMVCAGGDGVRSGCQGDSGGPLHCLVNGKYSVHGVTSFVSSRGCNVSRKPTV FTQVSAYISWINNVIASN >777 bp ATGCTGGTCCTTTATGGACACAGCACCCAGGACCTTCCGGAAACCAATGCCCGCGTAGTC GGAGGGACTGAGGCCGGGAGGAATTCCTGGCCCTCTCAGATTTCCCTCCAGTACCGGTCT GGAGGTTCCCGGTATCACACCTGTGGAGGGACCCTTATCAGACAGAACTGGGTGATGACA GCTGCTCACTGCGTGGATTACCAGAAGACTTTCCGCGTGGTGGCTGGAGACCATAACCTG AGCCAGAATGATGGCACTGAGCAGTACGTGAGTGTGCAGAAGATCGTGGTGCATCCATAC TGGAACAGCGATAACGTGGCTGCCGGCTATGACATCGCCCTGCTGCGCCTGGCCCAGAGC GTTACCCTCAATAGCTATGTCCAGCTGGGTGTTCTGCCCCAGGAGGGAGCCATCCTGGCT AACAACAGTCCCTGCTACATCACAGGCTGGGGCAAGACCAAGACCAATGGGCAGCTGGCC CAGACCCTGCAGCAGGCTTACCTGCCCTCTGTGGACTATGCCATCTGCTCCAGCTCCTCC TACTGGGGCTCCACTGTGAAGAACACCATGGTGTGTGCTGGTGGAGATGGAGTTCGCTCT GGATGCCAGGGTGACTCTGGGGGCCCCCTCCATTGCTTGGTGAATGGCAAGTATTCTCTC CATGGAGTGACCAGCTTTGTGTCCAGCCGGGGCTGTAATGTCTCCAGGAAGCCTACAGTC TTCACCCAGGTCTCTGCTTACATCTCCTGGATAAATAATGTCATCGCCTCCAACTGA PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID	" experimental This compound belongs to the aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Aminobenzenesulfonamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzenesulfonamides Beta Amino Acids and Derivatives Nitrobenzenes Sulfonyls Sulfonamides Nitronic Acids Nitro Compounds Polyamines Organic Oxoazanium Compounds Carboxylic Acids Enolates Aldehydes Alcohols and Polyols nitrobenzene sulfonic acid derivative sulfonamide sulfonyl nitronic acid nitro compound polyamine enolate carboxylic acid derivative carboxylic acid organic oxoazanium amine organonitrogen compound alcohol aldehyde logP 0.59 ALOGPS logS -3.4 ALOGPS Water Solubility 1.25e-01 g/l ALOGPS logP 0.95 ChemAxon IUPAC Name (2S,3S)-3-formyl-2-[(4-nitrobenzene)sulfonamidomethyl]pentanoic acid ChemAxon Traditional IUPAC Name (2S,3S)-3-formyl-2-(4-nitrobenzenesulfonamidomethyl)pentanoic acid ChemAxon Molecular Weight 344.34 ChemAxon Monoisotopic Weight 344.067821566 ChemAxon SMILES [H][C@@](CC)(C=O)[C@@]([H])(CNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O ChemAxon Molecular Formula C13H16N2O7S ChemAxon InChI InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1 ChemAxon InChIKey InChIKey=JPQYVEFTAZEPOD-BXKDBHETSA-N ChemAxon Polar Surface Area (PSA) 146.36 ChemAxon Refractivity 80.31 ChemAxon Polarizability 31.27 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.12 ChemAxon pKa (strongest basic) -7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6323527 PubChem Substance 99445112 ChemSpider 4883463 PDB TPY BE0003758 Chymotrypsin-like elastase family member 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Chymotrypsin-like elastase family member 1 Involved in calcium ion binding Acts upon elastin CELA1 12q13 Secreted None 8.38 27798.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:3308 GeneCards CELA1 GenBank Gene Database AF120493 GenBank Protein Database 4731318 UniProtKB Q9UNI1 UniProt Accession CELA1_HUMAN Elastase-1 >Chymotrypsin-like elastase family member 1 MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGGTLIRQNWVMT AAHCVDYQKTFRVVAGDHNLSQNDGTEQYVSVQKIVVHPYWNSDNVAAGYDIALLRLAQS VTLNSYVQLGVLPQEGAILANNSPCYITGWGKTKTNGQLAQTLQQAYLPSVDYAICSSSS YWGSTVKNTMVCAGGDGVRSGCQGDSGGPLHCLVNGKYSVHGVTSFVSSRGCNVSRKPTV FTQVSAYISWINNVIASN >777 bp ATGCTGGTCCTTTATGGACACAGCACCCAGGACCTTCCGGAAACCAATGCCCGCGTAGTC GGAGGGACTGAGGCCGGGAGGAATTCCTGGCCCTCTCAGATTTCCCTCCAGTACCGGTCT GGAGGTTCCCGGTATCACACCTGTGGAGGGACCCTTATCAGACAGAACTGGGTGATGACA GCTGCTCACTGCGTGGATTACCAGAAGACTTTCCGCGTGGTGGCTGGAGACCATAACCTG AGCCAGAATGATGGCACTGAGCAGTACGTGAGTGTGCAGAAGATCGTGGTGCATCCATAC TGGAACAGCGATAACGTGGCTGCCGGCTATGACATCGCCCTGCTGCGCCTGGCCCAGAGC GTTACCCTCAATAGCTATGTCCAGCTGGGTGTTCTGCCCCAGGAGGGAGCCATCCTGGCT AACAACAGTCCCTGCTACATCACAGGCTGGGGCAAGACCAAGACCAATGGGCAGCTGGCC CAGACCCTGCAGCAGGCTTACCTGCCCTCTGTGGACTATGCCATCTGCTCCAGCTCCTCC TACTGGGGCTCCACTGTGAAGAACACCATGGTGTGTGCTGGTGGAGATGGAGTTCGCTCT GGATGCCAGGGTGACTCTGGGGGCCCCCTCCATTGCTTGGTGAATGGCAAGTATTCTCTC CATGGAGTGACCAGCTTTGTGTCCAGCCGGGGCTGTAATGTCTCCAGGAAGCCTACAGTC TTCACCCAGGTCTCTGCTTACATCTCCTGGATAAATAATGTCATCGCCTCCAACTGA PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine	" experimental This compound belongs to the chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety. Chlorobenzenes Organic Compounds Benzenoids Benzene and Substituted Derivatives Halobenzenes Aryl Chlorides Oxadiazoles Sulfones Sulfoxides Polyamines Organochlorides Monoalkylamines Organofluorides aryl chloride aryl halide sulfone oxadiazole azole sulfonyl sulfoxide polyamine amine primary amine organofluoride organochloride organohalogen primary aliphatic amine organonitrogen compound logP 3.65 ALOGPS logS -4.2 ALOGPS Water Solubility 2.62e-02 g/l ALOGPS logP 3.64 ChemAxon IUPAC Name (2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1Z)-cyclopentylidene]-4-cyclopropyl-1-fluorobutan-2-amine ChemAxon Traditional IUPAC Name (2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1Z)-cyclopentylidene]-4-cyclopropyl-1-fluorobutan-2-amine ChemAxon Molecular Weight 453.958 ChemAxon Monoisotopic Weight 453.128918283 ChemAxon SMILES [H][C@@](N)(C(F)=C1CCCC1)[C@]([H])(CC1CC1)C1=NC(=NO1)C1=CC=C(C=C1Cl)S(C)(=O)=O ChemAxon Molecular Formula C21H25ClFN3O3S ChemAxon InChI InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1 ChemAxon InChIKey InChIKey=XCCSSVMRGIQMGF-LPHOPBHVSA-N ChemAxon Polar Surface Area (PSA) 99.08 ChemAxon Refractivity 126.23 ChemAxon Polarizability 46.63 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 19.65 ChemAxon pKa (strongest basic) 7.55 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 24768547 PubChem Substance 99443465 PDB 317 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Oxadiazoles Sulfones Pyrrolidines Sulfoxides Tertiary Amines Enolates Polyamines Carboxylic Acids Monoalkylamines benzene pyrrolidine oxadiazole tertiary carboxylic acid amide azole sulfonyl sulfone tertiary amine sulfoxide carboxamide group carboxylic acid enolate polyamine primary aliphatic amine primary amine amine organonitrogen compound logP 0.88 ALOGPS logS -3.1 ALOGPS Water Solubility 2.71e-01 g/l ALOGPS logP 0.78 ChemAxon IUPAC Name (2S,3S)-2-amino-3-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one ChemAxon Traditional IUPAC Name (2S,3S)-2-amino-3-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one ChemAxon Molecular Weight 378.446 ChemAxon Monoisotopic Weight 378.136175902 ChemAxon SMILES [H][C@@](N)(C(=O)N1CCCC1)[C@]([H])(C)C1=NC(=NO1)C1=CC=C(C=C1)S(C)(=O)=O ChemAxon Molecular Formula C17H22N4O4S ChemAxon InChI InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1 ChemAxon InChIKey InChIKey=SQCDMTZMCHZYGO-FZMZJTMJSA-N ChemAxon Polar Surface Area (PSA) 119.39 ChemAxon Refractivity 108.15 ChemAxon Polarizability 39.89 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 19.22 ChemAxon pKa (strongest basic) 7.53 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23645698 PubChem Substance 99443538 ChemSpider 24684245 PDB 3TP BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Aminocyclitols and Derivatives Fluorobenzenes Aryl Fluorides Sulfones Pyrrolidines Tertiary Carboxylic Acid Amides Oxadiazolidines Tertiary Amines Sulfoxides Polyamines Enolates Dialkylamines Carboxylic Acids Organofluorides Monoalkylamines Alkyl Fluorides aminocyclitol derivative cyclitol derivative fluorobenzene benzene aryl halide aryl fluoride sulfone pyrrolidine cyclic alcohol 1,2,4-oxadiazolidine sulfonyl tertiary carboxylic acid amide sulfoxide tertiary amine carboxamide group polyamine secondary amine secondary aliphatic amine enolate carboxylic acid organonitrogen compound organofluoride organohalogen amine primary amine primary aliphatic amine alkyl halide alkyl fluoride logP 0.38 ALOGPS logS -2.9 ALOGPS Water Solubility 6.55e-01 g/l ALOGPS logP 0.72 ChemAxon IUPAC Name (2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one ChemAxon Traditional IUPAC Name (2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one ChemAxon Molecular Weight 458.523 ChemAxon Monoisotopic Weight 458.179932504 ChemAxon SMILES [H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@]([H])(CC1CC1)[C@]1([H])N[C@]([H])(NO1)C1=CC=C(C=C1F)S(C)(=O)=O ChemAxon Molecular Formula C20H28F2N4O4S ChemAxon InChI InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19+/m0/s1 ChemAxon InChIKey InChIKey=PTAHVQJZNFGPHN-MQPLHJKPSA-N ChemAxon Polar Surface Area (PSA) 113.76 ChemAxon Refractivity 119.31 ChemAxon Polarizability 45.04 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 19.67 ChemAxon pKa (strongest basic) 8.37 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46937042 PubChem Substance 99443464 PDB 315 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Carbocyclic Fatty Acids Amino Fatty Acids Branched Fatty Acids Benzene and Substituted Derivatives Unsaturated Fatty Acids Carboxylic Acids Enolates Ethers Polyamines Monoalkylamines Alcohols and Polyols benzene enolate ether polyamine carboxylic acid primary amine amine primary aliphatic amine alcohol organonitrogen compound logP 0.71 ALOGPS logS -4.6 ALOGPS Water Solubility 8.13e-03 g/l ALOGPS logP 1.41 ChemAxon IUPAC Name (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid ChemAxon Traditional IUPAC Name (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid ChemAxon Molecular Weight 331.4492 ChemAxon Monoisotopic Weight 331.214743799 ChemAxon SMILES [H][C@](C)(\C=C(/C)\C=C\[C@]([H])(N)[C@]([H])(C)C(O)=O)[C@]([H])(CC1=CC=CC=C1)OC ChemAxon Molecular Formula C20H29NO3 ChemAxon InChI InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16-,18-,19-/m0/s1 ChemAxon InChIKey InChIKey=HJVCHYDYCYBBQX-HLTLHRPFSA-N ChemAxon Polar Surface Area (PSA) 72.55 ChemAxon Refractivity 99.17 ChemAxon Polarizability 38.17 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.01 ChemAxon pKa (strongest basic) 10.01 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 14205264 PubChem Substance 99443376 ChemSpider 20137047 PDB 1ZN BE0003749 Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoform Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoform Involved in protein binding The B regulatory subunit might modulate substrate selectivity and catalytic activity, and also might direct the localization of the catalytic enzyme to a particular subcellular compartment PPP2R5C 14q32.31 Nucleus None 6.87 61060.2 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9311 GeneCards PPP2R5C GenBank Gene Database U37352 GenBank Protein Database 1203812 UniProtKB Q13362 UniProt Accession 2A5G_HUMAN PP2A, B subunit, B' gamma isoform PP2A, B subunit, B56 gamma isoform PP2A, B subunit, PR61 gamma isoform PP2A, B subunit, R5 gamma isoform Renal carcinoma antigen NY-REN-29 >Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoform MLTCNKAGSRMVVDAANSNGPFQPVVLLHIRDVPPADQEKLFIQKLRQCCVLFDFVSDPL SDLKWKEVKRAALSEMVEYITHNRNVITEPIYPEVVHMFAVNMFRTLPPSSNPTGAEFDP EEDEPTLEAAWPHLQLVYEFFLRFLESPDFQPNIAKKYIDQKFVLQLLELFDSEDPRERD FLKTTLHRIYGKFLGLRAYIRKQINNIFYRFIYETEHHNGIAELLEILGSIINGFALPLK EEHKIFLLKVLLPLHKVKSLSVYHPQLAYCVVQFLEKDSTLTEPVVMALLKYWPKTHSPK EVMFLNELEEILDVIEPSEFVKIMEPLFRQLAKCVSSPHFQVAERALYYWNNEYIMSLIS DNAAKILPIMFPSLYRNSKTHWNKTIHGLIYNALKLFMEMNQKLFDDCTQQFKAEKLKEK LKMKEREEAWVKIENLAKANPQYTVYSQASTMSIPVAMETDGPLFEDVQMLRKTVKDEAH QAQKDPKKDRPLARRKSELPQDPHTKKALEAHCRADELASQDGR >1545 bp ATGGTGGTGGATGCGGCCAACTCCAATGGGCCTTTCCAGCCCGTGGTCCTTCTCCATATT CGAGATGTTCCTCCTGCTGATCAAGAGAAGCTTTTTATCCAGAAGTTACGTCAGTGTTGC GTCCTCTTTGACTTTGTTTCTGATCCACTAAGTGACCTAAAGTGGAAGGAAGTAAAACGA GCTGCTTTAAGTGAAATGGTAGAATATATCACCCATAATCGGAATGTGATCACAGAGCCT ATTTACCCAGAAGTAGTCCATATGTTTGCAGTTAACATGTTTCGAACATTACCACCTTCC TCCAATCCTACGGGAGCGGAATTTGACCCGGAGGAAGATGAACCAACGTTAGAAGCAGCC TGGCCTCATCTACAGCTTGTTTATGAATTTTTCTTAAGATTTTTAGAGTCTCCAGATTTC CAACCTAATATAGCGAAGAAATATATTGATCAGAAGTTTGTATTGCAGCTTTTAGAGCTC TTTGACAGTGAAGATCCTCGGGAGAGAGATTTTCTTAAAACCACCCTTCACAGAATCTAT GGGAAATTCCTAGGCTTGAGAGCTTACATCAGAAAACAGATAAATAATATATTTTATAGG TTTATTTATGAAACAGAGCATCATAATGGCATAGCAGAGTTACTGGAAATATTGGGAAGT ATAATTAATGGATTTGCCTTACCACTAAAAGAAGAGCACAAGATTTTCTTATTGAAGGTG TTACTACCTTTGCACAAAGTGAAATCTCTGAGTGTCTACCATCCCCAGCTGGCATACTGT GTAGTGCAGTTTTTAGAAAAGGACAGCACCCTCACGGAACCAGTGGTGATGGCACTTCTC AAATACTGGCCAAAGACTCACAGTCCAAAAGAAGTAATGTTCTTAAACGAATTAGAAGAG ATTTTAGATGTCATTGAACCATCAGAATTTGTGAAGATCATGGAACCCCTCTTCCGGCAG TTGGCCAAATGTGTCTCCAGCCCACACTTCCAGGTGGCAGAGCGAGCTCTCTATTACTGG AATAATGAATACATCATGAGTTTAATCAGTGACAACGCAGCGAAGATTCTGCCCATCATG TTTCCTTCCTTGTACCGCAACTCAAAGACCCATTGGAACAAGACAATACATGGCTTGATA TACAACGCCCTGAAGCTCTTCATGGAGATGAACCAAAAGCTATTTGATGACTGTACACAA CAGTTCAAAGCAGAGAAACTAAAAGAGAAGCTAAAAATGAAAGAACGGGAAGAAGCATGG GTTAAAATAGAAAATCTAGCCAAAGCCAATCCCCAGTACACAGTGTATAGTCAAGCCAGC ACCATGAGCATTCCGGTTGCAATGGAGACAGATGGGCCTTTATTTGAAGATGTGCAGATG CTGAGAAAGACAGTGAAGGACGAGGCTCATCAGGCACAGAAAGATCCGAAGAAGGACCGT CCTCTTGCACTCCGCAAGTCCGAGCTGCCTCAGGACCCCCACACCAAGAAAGCCTTGGAA GCTCACTGCAGGGCCGATGAGCTGGCCTCCCAGGACGGCCGCTAG PF01603 B56 component protein serine/threonine phosphatase complex component protein phosphatase type 2A complex component protein complex component unlocalized protein complex function protein phosphatase regulator activity function protein phosphatase type 2A regulator activity function enzyme regulator activity function phosphatase regulator activity process cellular process process cell communication process signal transduction BE0002326 Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform Signal transduction mechanisms PP2A can modulate the activity of phosphorylase B kinase casein kinase 2, mitogen-stimulated S6 kinase, and MAP-2 kinase. Can dephosphorylate SV40 large T antigen and p53. Dephosphorylates SV40 large T antigen, preferentially on serine residues 120, 123, 677, and perhaps 679. The C subunit was most active, followed by the AC form, which was more active than the ABC form, and activity of all three forms was strongly stimulated by manganese, and to a lesser extent by magnesium. Dephosphorylation by the AC form, but not C or ABC form is inhibited by small T antigen PPP2CA 5q31.1 Cytoplasm None 5.22 35595.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9299 GenAtlas PPP2CA GeneCards PPP2CA GenBank Gene Database X12646 GenBank Protein Database 36120 UniProtKB P67775 UniProt Accession PP2AA_HUMAN EC 3.1.3.16 PP2A-alpha Replication protein C RP-C >Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform MDEKVFTKELDQWIEQLNECKQLSESQVKSLCEKAKEILTKESNVQEVRCPVTVCGDVHG QFHDLMELFRIGGKSPDTNYLFMGDYVDRGYYSVETVTLLVALKVRYRERITILRGNHES RQITQVYGFYDECLRKYGNANVWKYFTDLFDYLPLTALVDGQIFCLHGGLSPSIDTLDHI RALDRLQEVPHEGPMCDLLWSDPDDRGGWGISPRGAGYTFGQDISETFNHANGLTLVSRA HQLVMEGYNWCHDRNVVTIFSAPNYCYRCGNQAAIMELDDTLKYSFLQFDPAPRRGEPHV TRRTPDYFL >930 bp ATGGACGAGAAGGTGTTCACCAAGGAGCTGGACCAGTGGATCGAGCAGCTGAACGAGTGC AAGCAGCTGTCCGAGTCCCAGGTCAAGAGCCTCTGCGAGAAGGCTAAAGAAATCCTGACA AAAGAATCCAACGTGCAAGAGGTTCGATGTCCAGTTACTGTCTGTGGAGATGTGCATGGG CAATTTCATGATCTCATGGAACTGTTTAGAATTGGTGGCAAATCACCAGATACAAATTAC TTGTTTATGGGAGATTATGTTGACAGAGGATATTATTCAGTTGAAACAGTTACACTGCTT GTAGCTCTTAAGGTTCGTTACCGTGAACGCATCACCATTCTTCGAGGGAATCATGAGAGC AGACAGATCACACAAGTTTATGGTTTCTATGATGAATGTTTAAGAAAATATGGAAATGCA AATGTTTGGAAATATTTTACAGATCTTTTTGACTATCTTCCTCTCACTGCCTTGGTGGAT GGGCAGATCTTCTGTCTACATGGTGGTCTCTCGCCATCTATAGATACACTGGATCATATC AGAGCACTTGATCGCCTACAAGAAGTTCCCCATGAGGGTCCAATGTGTGACTTGCTGTGG TCAGATCCAGATGACCGTGGTGGTTGGGGTATATCTCCTCGAGGAGCTGGTTACACCTTT GGGCAAGATATTTCTGAGACATTTAATCATGCCAATGGCCTCACGTTGGTGTCTAGAGCT CACCAGCTAGTGATGGAGGGATATAACTGGTGCCATGACCGGAATGTAGTAACGATTTTC AGTGCTCCAAACTATTGTTATCGTTGTGGTAACCAAGCTGCAATCATGGAACTTGACGAT ACTCTAAAATACTCTTTCTTGCAGTTTGACCCAGCACCTCGTAGAGGCGAGCCACATGTT ACTCGTCGTACCCCAGACTACTTCCTGTAA PF00149 Metallophos function catalytic activity function hydrolase activity BE0003750 Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform Involved in antigen binding The PR65 subunit of protein phosphatase 2A serves as a scaffolding molecule to coordinate the assembly of the catalytic subunit and a variable regulatory B subunit PPP2R1A 19q13.41 None 4.75 65307.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9302 GeneCards PPP2R1A GenBank Gene Database M31786 GenBank Protein Database 178663 UniProtKB P30153 UniProt Accession 2AAA_HUMAN Medium tumor antigen-associated 61 kDa protein PP2A, subunit A, PR65-alpha isoform PP2A, subunit A, R1-alpha isoform >Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform MAAADGDDSLYPIAVLIDELRNEDVQLRLNSIKKLSTIALALGVERTRSELLPFLTDTIY DEDEVLLALAEQLGTFTTLVGGPEYVHCLLPPLESLATVEETVVRDKAVESLRAISHEHS PSDLEAHFVPLVKRLAGGDWFTSRTSACGLFSVCYPRVSSAVKAELRQYFRNLCSDDTPM VRRAAASKLGEFAKVLELDNVKSEIIPMFSNLASDEQDSVRLLAVEACVNIAQLLPQEDL EALVMPTLRQAAEDKSWRVRYMVADKFTELQKAVGPEITKTDLVPAFQNLMKDCEAEVRA AASHKVKEFCENLSADCRENVIMSQILPCIKELVSDANQHVKSALASVIMGLSPILGKDN TIEHLLPLFLAQLKDECPEVRLNIISNLDCVNEVIGIRQLSQSLLPAIVELAEDAKWRVR LAIIEYMPLLAGQLGVEFFDEKLNSLCMAWLVDHVYAIREAATSNLKKLVEKFGKEWAHA TIIPKVLAMSGDPNYLHRMTTLFCINVLSEVCGQDITTKHMLPTVLRMAGDPVANVRFNV AKSLQKIGPILDNSTLQSEVKPILEKLTQDQDVDVKYFAQEALTVLSLA PF02985 HEAT function binding "
drug:(2S,3S,4R,5R,6R)-5-Amino-2-(Aminomethyl)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-Diamino-2-((2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-6-hydroxycyclohexyloxy)-2-(hydroxymethyl)-4-(2-((R)-piperidin-3-ylmethylamin	" experimental This compound belongs to the aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidially linked to a carbohydrate moiety. Aminocyclitol Glycosides Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Amino Sugars Dihexoses O-glycosyl Compounds Aminocyclitols and Derivatives Cyclohexanols Piperidines Oxanes Oxolanes Tetrahydrofurans 1,2-Diols 1,2-Aminoalcohols Dialkylamines Polyamines Primary Alcohols Acetals Monoalkylamines glycosyl compound o-glycosyl compound disaccharide aminocyclitol derivative cyclitol derivative cyclohexanol piperidine oxane tetrahydrofuran oxolane cyclic alcohol 1,2-aminoalcohol 1,2-diol secondary alcohol polyol acetal polyamine secondary amine primary alcohol secondary aliphatic amine ether primary amine alcohol organonitrogen compound primary aliphatic amine amine JS5 logP -2.4 ALOGPS logS -1.4 ALOGPS Water Solubility 2.77e+01 g/l ALOGPS logP -7.9 ChemAxon IUPAC Name (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)-4-(2-{[(3R)-piperidin-3-ylmethyl]amino}ethoxy)oxolan-3-yl]oxy}oxane-3,4-diol ChemAxon Traditional IUPAC Name JS5 ChemAxon Molecular Weight 755.8545 ChemAxon Monoisotopic Weight 755.427649695 ChemAxon SMILES NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2OCCNC[C@@H]2CCCNC2)[C@H](N)[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C31H61N7O14 ChemAxon InChI InChI=1S/C31H61N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h12-31,37-45H,1-11,32-36H2/t12-,13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1 ChemAxon InChIKey InChIKey=AHJDGUQMOYBKDU-WUTRCVLTSA-N ChemAxon Polar Surface Area (PSA) 360.38 ChemAxon Refractivity 176.59 ChemAxon Polarizability 77.86 ChemAxon Rotatable Bond Count 15 ChemAxon H Bond Acceptor Count 21 ChemAxon H Bond Donor Count 14 ChemAxon pKa (strongest acidic) 13.09 ChemAxon pKa (strongest basic) 10.66 ChemAxon Physiological Charge 7 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46937017 PubChem Substance 46505683 PDB JS5 "
drug:(2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID	" experimental This compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Aromatic Monoterpenes Benzamides Cumenes Benzoyl Derivatives Pyrrolidine Carboxylic Acids Dicarboxylic Acids and Derivatives Thiazoles Tertiary Carboxylic Acid Amides Polyols Tertiary Amines Carboxylic Acids Polyamines Enolates aromatic monoterpene monoterpene p-cymene benzamide cumene pyrrolidine carboxylic acid pyrrolidine carboxylic acid or derivative benzoyl dicarboxylic acid derivative benzene azole thiazole tertiary carboxylic acid amide pyrrolidine carboxamide group polyol tertiary amine carboxylic acid polyamine enolate amine organonitrogen compound logP 2.82 ALOGPS logS -5.1 ALOGPS Water Solubility 3.45e-03 g/l ALOGPS logP 4.48 ChemAxon IUPAC Name (2S,4S,5R)-1-[(4-tert-butylphenyl)carbonyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid ChemAxon Traditional IUPAC Name (2S,4S,5R)-1-[(4-tert-butylphenyl)carbonyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid ChemAxon Molecular Weight 458.57 ChemAxon Monoisotopic Weight 458.18754277 ChemAxon SMILES [H][C@@]1(C[C@](CC(C)C)(N(C(=O)C2=CC=C(C=C2)C(C)(C)C)[C@@]1([H])C1=NC=CS1)C(O)=O)C(O)=O ChemAxon Molecular Formula C24H30N2O5S ChemAxon InChI InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1 ChemAxon InChIKey InChIKey=SWYJAQWTBADJTB-RHGYRFJNSA-N ChemAxon Polar Surface Area (PSA) 107.8 ChemAxon Refractivity 120.33 ChemAxon Polarizability 48.68 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.61 ChemAxon pKa (strongest basic) 2.07 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 15991559 PubChem Substance 99443670 ChemSpider 13122494 PDB 698 BE0001478 Genome polyprotein HCV # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Genome polyprotein Involved in structural molecule activity NS5B is a RNA-dependent RNA polymerase that plays an essential role in the virus replication Core protein p21:Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass membrane protein 169-189 359-379 726-746 758-778 783-803 814-834 882-902 929-949 1658-1678 1806-1826 1829-1849 1851-1871 1882-1902 2990-3010 8.14 327196.0 HCV GenBank Gene Database M58335 GenBank Protein Database 329771 UniProtKB P26663 UniProt Accession POLG_HCVBK Capsid protein C Core protein p19 EC 2.7.7.48 EC 3.4.21.98 EC 3.4.22.- EC 3.6.1.- EC 3.6.1.15 Envelope glycoprotein E1 Envelope glycoprotein E2 Genome polyprotein [Contains: Core protein p21 gp32 gp35 gp68 gp70 Hepacivirin Non-structural protein 4A Non-structural protein 4B Non-structural protein 5A NS1 NS3P NS4A NS4B NS5A NS5B p21 p23 p27 p56 p68] p7 p70 p8 Protease NS2-3 RNA-directed RNA polymerase Serine protease/NTPase/helicase NS3 >Genome polyprotein [Contains: Core protein p21 MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRAPRKTSERSQPRG RRQPIPKARRPEGRTWAQPGYPWPLYGNEGLGWAGWLLSPRGSRPSWGPTDPRRRSRNLG KVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLA LLSCLTTPASAYEVHNVSGIYHVTNDCSNASIVYEAADLIMHTPGCVPCVREGNSSRCWV ALTPTLAARNVTIPTTTIRRHVDLLVGAAAFCSAMYVGDLCGSVFLVSQLFTFSPRRHVT LQDCNCSIYPGHVSGHRMAWDMMMNWSPTTALVVSQLLRIPQAVVDMVAGAHWGVLAGLA YYSMAGNWAKVLIVMLLFAGVDGDTHVTGGAQAKTTNRLVSMFASGPSQKIQLINTNGSW HINRTALNCNDSLQTGFLAALFYTHSFNSSGCPERMAQCRTIDKFDQGWGPITYAESSRS DQRPYCWHYPPPQCTIVPASEVCGPVYCFTPSPVVVGTTDRFGVPTYRWGENETDVLLLN NTRPPQGNWFGCTWMNSTGFTKTCGGPPCNIGGVGNNTLTCPTDCFRKHPEATYTKCGSG PWLTPRCMVDYPYRLWHYPCTVNFTIFKVRMYVGGVEHRLNAACNWTRGERCDLEDRDRP ELSPLLLSTTEWQVLPCSFTTLPALSTGLIHLHQNIVDVQYLYGIGSAVVSFAIKWEYVL LLFLLLADARVCACLWMMLLIAQAEAALENLVVLNSASVAGAHGILSFLVFFCAAWYIKG RLVPGATYALYGVWPLLLLLLALPPRAYAMDREMAASCGGAVFVGLVLLTLSPYYKVFLA RLIWWLQYFTTRAEADLHVWIPPLNARGGRDAIILLMCAVHPELIFDITKLLIAILGPLM VLQAGITRVPYFVRAQGLIHACMLVRKVAGGHYVQMAFMKLGALTGTYIYNHLTPLRDWP RAGLRDLAVAVEPVVFSDMETKIITWGADTAACGDIILGLPVSARRGKEILLGPADSLEG RGLRLLAPITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWT VYHGAGSKTLAAPKGPITQMYTNVDQDLVGWPKPPGARSLTPCTCGSSDLYLVTRHADVI PVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPFGHAVGIFRAAVCTRGVAKAVDFVPVES METTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAA TLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHS TDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAI PIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDAL MTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYR FVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWES VFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHG PTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTSTWVLVGGVLAALAAYCLTTGSV VIVGRIILSGRPAIVPDRELLYQEFDEMEECASHLPYIEQGMQLAEQFKQKALGLLQTAT KQAEAAAPVVESKWRALETFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTASITSP LTTQSTLLFNILGGWVAAQLAPPSAASAFVGAGIAGAAVGSIGLGKVLVDILAGYGAGVA GALVAFKVMSGEMPSTEDLVNLLPAILSPGALVVGVVCAAILRRHVGPGEGAVQWMNRLI AFASRGNHVSPTHYVPESDAAARVTQILSSLTITQLLKRLHQWINEDCSTPCSGSWLRDV WDWICTVLTDFKTWLQSKLLPQLPGVPFFSCQRGYKGVWRGDGIMQTTCPCGAQITGHVK NGSMRIVGPKTCSNTWHGTFPINAYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFH YVTGMTTDNVKCPCQVPAPEFFSEVDGVRLHRYAPACRPLLREEVTFQVGLNQYLVGSQL PCEPEPDVAVLTSMLTDPSHITAETAKRRLARGSPPSLASSSASQLSAPSLKATCTTHHV SPDADLIEANLLWRQEMGGNITRVESENKVVVLDSFDPLRAEEDEREVSVPAEILRKSKK FPAAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPIKAPPIPPPRRKRTVVLTESSV SSALAELATKTFGSSESSAVDSGTATALPDQASDDGDKGSDVESYSSMPPLEGEPGDPDL SDGSWSTVSEEASEDVVCCSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATT SRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKF GYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIV FPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDT RCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRA SGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTE AMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETAR HTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQ IIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATC GKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYHSLSRARPRWFMLCLLLLSV GVGIYLLPNR >9033 bp ATGAGCACGAATCCTAAACCTCAAAGAAAAACCAAACGTAACACCAACCGCCGCCCACAG GACGTCAAGTTCCCGGGCGGTGGTCAGATCGTTGGTGGAGTTTACCTGTTGCCGCGCAGG GGCCCCAGGTTGGGTGTGCGCGCGCCCAGGAAGACTTCCGAGCGGTCGCAACCTCGTGGA AGGCGACAACCTATCCCCAAGGCTCGCCGGCCCGAGGGCAGGACCTGGGCTCAGCCCGGG TACCCTTGGCCTCTCTATGGCAATGAGGGCTTAGGGTGGGCAGGATGGCTCCTGTCACCC CGCGGCTCCCGGCCTAGTTGGGGCCCCACGGACCCCCGGCGTAGGTCGCGTAATTTGGGT AAGGTCATCGATACCCTCACATGCGGCTTCGCCGATCTCATGGGGTACATTCCGCTCGTC GGCGCCCCCCTGGGGGGCGCTGCCAGGGCCCTGGCACATGGTGTCCGGGTTCTGGAGGAC GGCGTGAACTATGCAACAGGGAATCTGCCCGGTTGCTCTTTTTCTATCTTCCTCTTGGCT CTGCTGTCCTGCCTGACCACCCCAGCTTCCGCTTACGAAGTGCACAACGTGTCCGGGATA TATCATGTCACGAACGACTGCTCCAACGCAAGCATTGTGTATGAGGCAGCGGACTTGATC ATGCATACTCCTGGGTGCGTGCCCTGCGTTCGGGAAGGCAACTCCTCCCGCTGCTGGGTA GCGCTCACTCCCACGCTCGCAGCCAGGAACGTCACCATCCCCACCACGACGATACGACGC CACGTCGATCTGCTCGTTGGGGCGGCTGCTTTCTGTTCCGCTATGTACGTGGGGGACCTC TGCGGATCTGTTTTCCTCGTCTCTCAGCTGTTCACCTTCTCGCCTCGCCGGCATGTGACA TTACAGGACTGTAACTGCTCAATTTATCCCGGCCATGTGTCGGGTCACCGTATGGCTTGG GACATGATGATGAACTGGTCGCCCACAACAGCCCTAGTGGTGTCGCAGTTACTCCGGATC CCACAAGCCGTCGTGGACATGGTGGCGGGGGCCCACTGGGGAGTCCTGGCGGGCCTTGCC TACTATTCCATGGCGGGGAACTGGGCTAAGGTTCTGATTGTGATGCTACTTTTTGCTGGC GTTGACGGGGATACCCACGTGACAGGGGGGGCGCAAGCCAAAACCACCAACAGGCTCGTG TCCATGTTCGCAAGTGGGCCGTCTCAGAAAATCCAGCTTATAAACACCAATGGGAGTTGG CACATCAACAGGACTGCCCTGAACTGCAATGACTCTCTCCAGACTGGGTTTCTTGCCGCG CTGTTCTACACACATAGTTTCAACTCGTCCGGGTGCCCAGAGCGCATGGCCCAGTGCCGC ACCATTGACAAGTTCGACCAGGGATGGGGTCCCATTACTTATGCTGAGTCTAGCAGATCA GACCAGAGGCCATATTGCTGGCACTACCCACCTCCACAATGTACCATCGTACCTGCGTCG GAGGTGTGCGGCCCAGTGTACTGCTTCACCCCAAGCCCTGTCGTCGTGGGGACGACCGAT CGTTTCGGTGTCCCTACGTATAGATGGGGGGAGAACGAGACTGACGTGCTGCTGCTCAAC AACACGCGGCCGCCGCAAGGCAACTGGTTCGGCTGCACATGGATGAATAGCACCGGGTTC ACCAAGACATGTGGGGGGCCCCCGTGTAACATCGGGGGGGTCGGCAACAACACCCTGACC TGCCCCACGGACTGCTTCCGGAAGCACCCCGAGGCTACCTACACAAAATGTGGTTCGGGG CCTTGGCTGACACCTAGGTGCATGGTTGACTATCCATACAGGCTCTGGCATTACCCCTGC ACTGTTAACTTTACCATCTTCAAGGTTAGGATGTATGTGGGGGGGGTGGAGCACAGGCTC AATGCTGCATGCAATTGGACCCGAGGAGAGCGTTGTGACTTGGAGGACAGGGATAGGCCG GAGCTCAGCCCGCTGCTGCTGTCTACAACAGAGTGGCAGGTACTGCCCTGTTCCTTCACC ACCCTACCAGCTCTGTCCACTGGCTTGATTCACCTCCATCAGAACATCGTGGACGTGCAA TACCTATACGGTATAGGGTCAGCGGTTGTCTCCTTTGCAATCAAATGGGAGTATGTCCTG TTGCTTTTCCTTCTCCTAGCGGACGCACGTGTCTGTGCCTGCTTGTGGATGATGCTGCTG ATAGCCCAGGCCGAGGCCGCCTTGGAGAACCTGGTGGTCCTCAATTCGGCGTCTGTGGCC GGCGCACATGGCATCCTCTCCTTCCTTGTGTTCTTCTGTGCCGCCTGGTACATCAAAGGC AGGCTGGTCCCTGGGGCGACATATGCTCTTTATGGCGTGTGGCCGCTGCTCCTGCTCTTG CTGGCATTACCACCGCGAGCTTACGCCATGGACCGGGAGATGGCTGCATCGTGCGGAGGC GCGGTTTTTGTGGGTCTGGTACTCCTGACTTTGTCACCATACTACAAGGTGTTCCTCGCT AGGCTCATATGGTGGTTACAATATTTTACCACCAGAGCCGAGGCGGACTTACATGTGTGG ATCCCCCCCCTCAACGCTCGGGGAGGCCGCGATGCCATCATCCTCCTCATGTGCGCAGTC CATCCAGAGCTAATCTTTGACATCACCAAACTTCTAATTGCCATACTCGGTCCGCTCATG GTGCTCCAAGCTGGCATAACCAGAGTGCCGTACTTCGTGCGCGCTCAAGGGCTCATTCAT GCATGCATGTTAGTGCGGAAGGTCGCTGGGGGTCATTATGTCCAAATGGCCTTCATGAAG CTGGGCGCGCTGACAGGCACGTACATTTACAACCATCTTACCCCGCTACGGGATTGGCCA CGCGCGGGCCTACGAGACCTTGCGGTGGCAGTGGAGCCCGTCGTCTTCTCCGACATGGAG ACCAAGATCATCACCTGGGGAGCAGACACCGCGGCGTGTGGGGACATCATCTTGGGTCTG CCCGTCTCCGCCCGAAGGGGAAAGGAGATACTCCTGGGCCCGGCCGATAGTCTTGAAGGG CGGGGGTTGCGACTCCTCGCGCCCATCACGGCCTACTCCCAACAGACGCGGGGCCTACTT GGTTGCATCATCACTAGCCTTACAGGCCGGGACAAGAACCAGGTCGAGGGAGAGGTTCAG GTGGTTTCCACCGCAACACAATCCTTCCTGGCGACCTGCGTCAACGGCGTGTGTTGGACC GTTTACCATGGTGCTGGCTCAAAGACCTTAGCCGCGCCAAAGGGGCCAATCACCCAGATG TACACTAATGTGGACCAGGACCTCGTCGGCTGGCCCAAGCCCCCCGGGGCGCGTTCCTTG ACACCATGCACCTGTGGCAGCTCAGACCTTTACTTGGTCACGAGACATGCTGACGTCATT CCGGTGCGCCGGCGGGGCGACAGTAGGGGGAGCCTGCTCTCCCCCAGGCCTGTCTCCTAC TTGAAGGGCTCTTCGGGTGGTCCACTGCTCTGCCCCTTCGGGCACGCTGTGGGCATCTTC CGGGCTGCCGTATGCACCCGGGGGGTTGCGAAGGCGGTGGACTTTGTGCCCGTAGAGTCC ATGGAAACTACTATGCGGTCTCCGGTCTTCACGGACAACTCATCCCCCCCGGCCGTACCG CAGTCATTTCAAGTGGCCCACCTACACGCTCCCACTGGCAGCGGCAAGAGTACTAAAGTG CCGGCTGCATATGCAGCCCAAGGGTACAAGGTGCTCGTCCTCAATCCGTCCGTTGCCGCT ACCTTAGGGTTTGGGGCGTATATGTCTAAGGCACACGGTATTGACCCCAACATCAGAACT GGGGTAAGGACCATTACCACAGGCGCCCCCGTCACATACTCTACCTATGGCAAGTTTCTT GCCGATGGTGGTTGCTCTGGGGGCGCTTATGACATCATAATATGTGATGAGTGCCATTCA ACTGACTCGACTACAATCTTGGGCATCGGCACAGTCCTGGACCAAGCGGAGACGGCTGGA GCGCGGCTTGTCGTGCTCGCCACCGCTACGCCTCCGGGATCGGTCACCGTGCCACACCCA AACATCGAGGAGGTGGCCCTGTCTAATACTGGAGAGATCCCCTTCTATGGCAAAGCCATC CCCATTGAAGCCATCAGGGGGGGAAGGCATCTCATTTTCTGTCATTCCAAGAAGAAGTGC GACGAGCTCGCCGCAAAGCTGTCAGGCCTCGGAATCAACGCTGTGGCGTATTACCGGGGG CTCGATGTGTCCGTCATACCAACTATCGGAGACGTCGTTGTCGTGGCAACAGACGCTCTG ATGACGGGCTATACGGGCGACTTTGACTCAGTGATCGACTGTAACACATGTGTCACCCAG ACAGTCGACTTCAGCTTGGATCCCACCTTCACCATTGAGACGACGACCGTGCCTCAAGAC GCAGTGTCGCGCTCGCAGCGGCGGGGTAGGACTGGCAGGGGTAGGAGAGGCATCTACAGG TTTGTGACTCCGGGAGAACGGCCCTCGGGCATGTTCGATTCCTCGGTCCTGTGTGAGTGC TATGACGCGGGCTGTGCTTGGTACGAGCTCACCCCGGCCGAGACCTCGGTTAGGTTGCGG GCCTACCTGAACACACCAGGGTTGCCCGTTTGCCAGGACCACCTGGAGTTCTGGGAGAGT GTCTTCACAGGCCTCACCCATATAGATGCACACTTCTTGTCCCAGACCAAGCAGGCAGGA GACAACTTCCCCTACCTGGTAGCATACCAAGCCACGGTGTGCGCCAGGGCTCAGGCCCCA CCTCCATCATGGGATCAAATGTGGAAGTGTCTCATACGGCTGAAACCTACGCTGCACGGG CCAACACCCTTGCTGTACAGGCTGGGAGCCGTCCAGAATGAGGTCACCCTCACCCACCCC ATAACCAAATACATCATGGCATGCATGTCGGCTGACCTGGAGGTCGTCACTAGCACCTGG GTGCTGGTGGGCGGAGTCCTTGCAGCTCTGGCCGCGTATTGCCTGACAACAGGCAGTGTG GTCATTGTGGGTAGGATTATCTTGTCCGGGAGGCCGGCCATTGTTCCCGACAGGGAGCTT CTCTACCAGGAGTTCGATGAAATGGAAGAGTGCGCCTCGCACCTCCCTTACATCGAGCAG GGAATGCAGCTCGCCGAGCAATTCAAGCAGAAAGCGCTCGGGTTACTGCAAACAGCCACC AAACAAGCGGAGGCTGCTGCTCCCGTGGTGGAGTCCAAGTGGCGAGCCCTTGAGACATTC TGGGCGAAGCACATGTGGAATTTCATCAGCGGGATACAGTACTTAGCAGGCTTATCCACT CTGCCTGGGAACCCCGCAATAGCATCATTGATGGCATTCACAGCCTCTATCACCAGCCCG CTCACCACCCAAAGTACCCTCCTGTTTAACATCTTGGGGGGGTGGGTGGCTGCCCAACTC GCCCCCCCCAGCGCCGCTTCGGCTTTCGTGGGCGCCGGCATCGCCGGTGCGGCTGTTGGC AGCATAGGCCTTGGGAAGGTGCTTGTGGACATTCTGGCGGGTTATGGAGCAGGAGTGGCC GGCGCGCTCGTGGCCTTTAAGGTCATGAGCGGCGAGATGCCCTCCACCGAGGACCTGGTC AATCTACTTCCTGCCATCCTCTCTCCTGGCGCCCTGGTCGTCGGGGTCGTGTGTGCAGCA ATACTGCGTCGACACGTGGGTCCGGGAGAGGGGGCTGTGCAGTGGATGAACCGGCTGATA GCGTTCGCCTCGCGGGGTAATCATGTTTCCCCCACGCACTATGTGCCTGAGAGCGACGCC GCAGCGCGTGTTACTCAGATCCTCTCCAGCCTTACCATCACTCAGCTGCTGAAAAGGCTC CACCAGTGGATTAATGAAGACTGCTCCACACCGTGTTCCGGCTCGTGGCTAAGGGATGTT TGGGACTGGATATGCACGGTGTTGACTGACTTCAAGACCTGGCTCCAGTCCAAGCTCCTG CCGCAGCTACCTGGAGTCCCTTTTTTCTCGTGCCAACGCGGGTACAAGGGAGTCTGGCGG GGAGACGGCATCATGCAAACCACCTGCCCATGTGGAGCACAGATCACCGGACATGTCAAA AACGGTTCCATGAGGATCGTCGGGCCTAAGACCTGCAGCAACACGTGGCATGGAACATTC CCCATCAACGCATACACCACGGGCCCCTGCACACCCTCTCCAGCGCCAAACTATTCTAGG GCGCTGTGGCGGGTGGCCGCTGAGGAGTACGTGGAGGTCACGCGGGTGGGGGATTTCCAC TACGTGACGGGCATGACCACTGACAACGTAAAGTGCCCATGCCAGGTTCCGGCTCCTGAA TTCTTCTCGGAGGTGGACGGAGTGCGGTTGCACAGGTACGCTCCGGCGTGCAGGCCTCTC CTACGGGAGGAGGTTACATTCCAGGTCGGGCTCAACCAATACCTGGTTGGGTCACAGCTA CCATGCGAGCCCGAACCGGATGTAGCAGTGCTCACTTCCATGCTCACCGACCCCTCCCAC ATCACAGCAGAAACGGCTAAGCGTAGGTTGGCCAGGGGGTCTCCCCCCTCCTTGGCCAGC TCTTCAGCTAGCCAGTTGTCTGCGCCTTCCTTGAAGGCGACATGCACTACCCACCATGTC TCTCCGGACGCTGACCTCATCGAGGCCAACCTCCTGTGGCGGCAGGAGATGGGCGGGAAC ATCACCCGCGTGGAGTCGGAGAACAAGGTGGTAGTCCTGGACTCTTTCGACCCGCTTCGA GCGGAGGAGGATGAGAGGGAAGTATCCGTTCCGGCGGAGATCCTGCGGAAATCCAAGAAG TTCCCCGCAGCGATGCCCATCTGGGCGCGCCCGGATTACAACCCTCCACTGTTAGAGTCC TGGAAGGACCCGGACTACGTCCCTCCGGTGGTGCACGGGTGCCCGTTGCCACCTATCAAG GCCCCTCCAATACCACCTCCACGGAGAAAGAGGACGGTTGTCCTAACAGAGTCCTCCGTG TCTTCTGCCTTAGCGGAGCTCGCTACTAAGACCTTCGGCAGCTCCGAATCATCGGCCGTC GACAGCGGCACGGCGACCGCCCTTCCTGACCAGGCCTCCGACGACGGTGACAAAGGATCC GACGTTGAGTCGTACTCCTCCATGCCCCCCCTTGAGGGGGAACCGGGGGACCCCGATCTC AGTGACGGGTCTTGGTCTACCGTGAGCGAGGAAGCTAGTGAGGATGTCGTCTGCTGCTCA ATGTCCTACACATGGACAGGCGCCTTGATCACGCCATGCGCTGCGGAGGAAAGCAAGCTG CCCATCAACGCGTTGAGCAACTCTTTGCTGCGCCACCATAACATGGTTTATGCCACAACA TCTCGCAGCGCAGGCCTGCGGCAGAAGAAGGTCACCTTTGACAGACTGCAAGTCCTGGAC GACCACTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCTAAA CTCCTATCCGTAGAGGAAGCCTGCAAGCTGACGCCCCCACATTCGGCCAAATCCAAGTTT GGCTATGGGGCAAAGGACGTCCGGAACCTATCCAGCAAGGCCGTTAACCACATCCACTCC GTGTGGAAGGACTTGCTGGAAGACACTGTGACACCAATTGACACCACCATCATGGCAAAA AATGAGGTTTTCTGTGTCCAACCAGAGAAAGGAGGCCGTAAGCCAGCCCGCCTTATCGTA TTCCCAGATCTGGGAGTCCGTGTATGCGAGAAGATGGCCCTCTATGATGTGGTCTCCACC CTTCCTCAGGTCGTGATGGGCTCCTCATACGGATTCCAGTACTCTCCTGGGCAGCGAGTC GAGTTCCTGGTGAATACCTGGAAATCAAAGAAAAACCCCATGGGCTTTTCATATGACACT CGCTGTTTCGACTCAACGGTCACCGAGAACGACATCCGTGTTGAGGAGTCAATTTACCAA TGTTGTGACTTGGCCCCCGAAGCCAGACAGGCCATAAAATCGCTCACAGAGCGGCTTTAT ATCGGGGGTCCTCTGACTAATTCAAAAGGGCAGAACTGCGGTTATCGCCGGTGCCGCGCG AGCGGCGTGCTGACGACTAGCTGCGGTAACACCCTCACATGTTACTTGAAGGCCTCTGCA GCCTGTCGAGCTGCGAAGCTCCAGGACTGCACGATGCTCGTGAACGGAGACGACCTCGTC GTTATCTGTGAAAGCGCGGGAACCCAAGAGGACGCGGCGAGCCTACGAGTCTTCACGGAG GCTATGACTAGGTACTCCGCCCCCCCCGGGGACCCGCCCCAACCAGAATACGACTTGGAG CTGATAACATCATGTTCCTCCAATGTGTCGGTCGCCCACGATGCATCAGGCAAAAGGGTG TACTACCTCACCCGTGATCCCACCACCCCCCTAGCACGGGCTGCGTGGGAGACAGCTAGA CACACTCCAGTTAACTCCTGGCTAGGCAACATTATTATGTATGCGCCCACTTTGTGGGCA AGGATGATTCTGATGACTCACTTCTTCTCCATCCTTCTAGCGCAGGAGCAACTTGAAAAA GCCCTGGACTGCCAGATCTACGGGGCCTGTTACTCCATTGAGCCACTTGACCTACCTCAG ATCATTGAACGACTCCATGGCCTTAGCGCATTTTCACTCCATAGTTACTCTCCAGGTGAG ATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCACCCTTGCGAGTCTGGAGA CATCGGGCCAGGAGCGTCCGCGCTAGGCTACTGTCCCAGGGAGGGAGGGCCGCCACTTGT GGCAAATACCTCTTCAACTGGGCAGTAAAAACCAAACTTAAACTCACTCCAATCCCGGCT GCGTCCCGGCTGGACTTGTCCGGCTGGTTCGTTGCTGGTTACAGCGGGGGAGACATATAT CACAGCCTGTCTCGTGCCCGACCCCGTTGGTTCATGCTGTGCCTACTCCTACTTTCTGTA GGGGTAGGCATCTACCTGCTCCCCAACCGATGA PF01543 HCV_capsid PF01542 HCV_core PF01539 HCV_env PF01560 HCV_NS1 PF01538 HCV_NS2 PF01006 HCV_NS4a PF01001 HCV_NS4b PF01506 HCV_NS5a PF08300 HCV_NS5a_1a PF08301 HCV_NS5a_1b PF02907 Peptidase_S29 PF00998 RdRP_3 component viral capsid component virion component viral envelope function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity function hydrolase activity function nucleotide binding function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function transferase activity function nucleotidyltransferase activity function binding function ATP binding function transferase activity, transferring phosphorus-containing groups function serine-type peptidase activity process interaction with host process virus-host interaction process metabolism process viral life cycle process transformation of host cell by virus process cellular metabolism process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process interaction between organisms process interspecies interaction between organisms process transcription process physiological process process symbiosis, encompassing mutualism through parasitism BE0002403 RNA-dependent RNA-polymerase Hepatitis C virus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown RNA-dependent RNA-polymerase Involved in RNA binding NS5b Cytoplasmic None 9.02 65754.0 Hepatitis C virus GenBank Gene Database Z97730 UniProtKB O39930 UniProt Accession O39930_9HEPC >RNA-dependent RNA-polymerase SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVL DDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIR SVWKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVS TLPQAVMGSSYGFQYSPGQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTENDIRVEESIY QCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAS AACRAAKLQDCTMLVCGDDLVVICESAGTQEDAASLRAFTEAMTRYSAPPGDPPQPEYDL ELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLW ARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFSLHSYSPG EINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVRTKLKLTPIP AASQLDLSSWFVAGYSGGDIYHSLSRARPRWFMWCLLLLSVGVGIYLLPNR >1776 bp TCGATGTCCTACACATGGACAGGCGCCCTGATCACGCCATGCGCTGCGGAGGAATCCAAG CTGCCCATCAATGCACTGAGCAACTCTTTGCTCCGTCACCACAACATGGTCTATGCTACA ACATCTCGCAGCGCAAGCCTGCGGCAGAAGAAGGTCACCTTTGACAGACTGCAGGTCCTG GACGACCACTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCT AAACTTCTATCCGTGGAGGAAGCCTGTAAGCTGACGCCCCCACATTCGGCCAAATCTAAA TTTGGCTATGGGGCAAAGGACGTCCGGAACCTATCCAGCAAGGCCGTTAACCACATCCGC TCCGTGTGGAAGGACTTGCTGGAAGACACTGAGACACCAATTGACACCACCATCATGGCA AAAAATGAGGTTTTCTGCGTCCAACCAGAGAAGGGGGGCCGCAAGCCAGCTCGCCTTATC GTATTCCCAGATTTGGGGGTTCGTGTGTGCGAGAAAATGGCCCTTTACGATGTGGTCTCC ACCCTCCCTCAGGCCGTGATGGGCTCTTCATACGGATTCCAGTACTCTCCTGGACAGCGG GTCGAGTTCCTGGTGAATACCTGGAAATCGAAAAAATGCCCTATGGGCTTCTCATATGAC ACCCGCTGCTTTGACTCAACGGTCACTGAGAATGACATCCGTGTTGAGGAGTCAATCTAC CAATGTTGTGACTTGGCCCCCGAAGCCAGACAGGCCATAAGGTCGCTCACAGAGCGGCTT TACATCGGGGGCCCCCTGACTAATTCAAAGGGGCAGAACTGCGGCTATCGCCGGTGCCGC GCGAGCGGTGTACTGACGACCAGCTGCGGTAATACCCTCACATGTTACTTGAAGGCCTCT GCGGCCTGTCGAGCTGCGAAGCTCCAGGACTGCACGATGCTCGTGTGCGGAGACGACCTT GTCGTTATCTGTGAAAGCGCGGGGACCCAAGAGGACGCGGCGAGCCTACGAGCCTTCACG GAGGCTATGACTAGATACTCTGCCCCCCCTGGGGACCCGCCCCAACCAGAATACGACTTG GAGTTGATAACATCATGCTCCTCCAATGTGTCTGTCGCGCACGATGCATCTGGCAAAAGG GTGTACTATCTCACCCGTGACCCCACCACCCCCCTTGCGCGGGCTGCGTGGGAGACAGCT AGACACACTCCAGTCAATTCCTGGCTAGGCAACATCATCATGTATGCGCCCACCTTGTGG GCAAGGATGATCCTGATGACTCATTTCTTCTCCATCCTTCTAGCTCAGGAACAACTTGAA AAAGCCCTAGATTGTCAGATCTACGGGGCCTGTTACTCCATTGAGCCACTTGACCTACCT CAGATCATTCAACGACTCCATGGCCTTAGCGCATTTTCACTCCATAGTTACTCTCCAGGT GAGATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCGCCCTTGCGAGTCTGG AGACATCGGGCCAGAAGTGTCCGCGCTAGGCTACTGTCCCAGGGGGGGAGGGCTGCCACT TGTGGCAAGTACCTCTTCAACTGGGCAGTAAGGACCAAGCTCAAACTCACTCCAATCCCG GCTGCGTCCCAGTTGGATTTATCCAGCTGGTTCGTTGCTGGTTACAGCGGGGGAGACATA TATCACAGCCTGTCTCGTGCCCGACCCCGCTGGTTCATGTGGTGCCTACTCCTACTTTCT GTAGGGGTAGGCATCTACCTGCTCCCCAACCGGTGA PF00998 RdRP_3 function adenyl nucleotide binding function transferase activity function ATP binding function transferase activity, transferring phosphorus-containing groups function binding function nucleic acid binding function RNA binding function catalytic activity function nucleotidyltransferase activity function nucleotide binding function RNA-directed RNA polymerase activity function purine nucleotide binding process viral infectious cycle process viral genome replication process physiological process process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process metabolism process cellular metabolism process transcription process viral life cycle "
drug:(2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID	" experimental This compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzamides Benzoyl Derivatives Pyrrolidine Carboxylic Acids Dicarboxylic Acids and Derivatives Thiophenes Tertiary Carboxylic Acid Amides Tertiary Amines Polyols Enolates Carboxylic Acids Polyamines Organofluorides Alkyl Fluorides benzamide pyrrolidine carboxylic acid pyrrolidine carboxylic acid or derivative benzoyl benzene dicarboxylic acid derivative thiophene pyrrolidine tertiary carboxylic acid amide tertiary amine polyol carboxamide group enolate carboxylic acid polyamine organonitrogen compound organofluoride organohalogen amine alkyl halide alkyl fluoride logP 3.51 ALOGPS logS -5.2 ALOGPS Water Solubility 3.17e-03 g/l ALOGPS logP 5.01 ChemAxon IUPAC Name (2S,4S,5R)-2-(2-methylpropyl)-5-(thiophen-2-yl)-1-{[4-(trifluoromethyl)phenyl]carbonyl}pyrrolidine-2,4-dicarboxylic acid ChemAxon Traditional IUPAC Name (2S,4S,5R)-2-(2-methylpropyl)-5-(thiophen-2-yl)-1-{[4-(trifluoromethyl)phenyl]carbonyl}pyrrolidine-2,4-dicarboxylic acid ChemAxon Molecular Weight 469.474 ChemAxon Monoisotopic Weight 469.117078124 ChemAxon SMILES [H][C@@]1(C[C@](CC(C)C)(N(C(=O)C2=CC=C(C=C2)C(F)(F)F)[C@@]1([H])C1=CC=CS1)C(O)=O)C(O)=O ChemAxon Molecular Formula C22H22F3NO5S ChemAxon InChI InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1 ChemAxon InChIKey InChIKey=ZNCZVHCYBGHCHA-XPIZARPCSA-N ChemAxon Polar Surface Area (PSA) 94.91 ChemAxon Refractivity 109.92 ChemAxon Polarizability 42.77 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.1 ChemAxon pKa (strongest basic) -0.6 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5275422 PubChem Substance 99443671 ChemSpider 4439526 PDB 699 BE0001478 Genome polyprotein HCV # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Genome polyprotein Involved in structural molecule activity NS5B is a RNA-dependent RNA polymerase that plays an essential role in the virus replication Core protein p21:Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass membrane protein 169-189 359-379 726-746 758-778 783-803 814-834 882-902 929-949 1658-1678 1806-1826 1829-1849 1851-1871 1882-1902 2990-3010 8.14 327196.0 HCV GenBank Gene Database M58335 GenBank Protein Database 329771 UniProtKB P26663 UniProt Accession POLG_HCVBK Capsid protein C Core protein p19 EC 2.7.7.48 EC 3.4.21.98 EC 3.4.22.- EC 3.6.1.- EC 3.6.1.15 Envelope glycoprotein E1 Envelope glycoprotein E2 Genome polyprotein [Contains: Core protein p21 gp32 gp35 gp68 gp70 Hepacivirin Non-structural protein 4A Non-structural protein 4B Non-structural protein 5A NS1 NS3P NS4A NS4B NS5A NS5B p21 p23 p27 p56 p68] p7 p70 p8 Protease NS2-3 RNA-directed RNA polymerase Serine protease/NTPase/helicase NS3 >Genome polyprotein [Contains: Core protein p21 MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRAPRKTSERSQPRG RRQPIPKARRPEGRTWAQPGYPWPLYGNEGLGWAGWLLSPRGSRPSWGPTDPRRRSRNLG KVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLA LLSCLTTPASAYEVHNVSGIYHVTNDCSNASIVYEAADLIMHTPGCVPCVREGNSSRCWV ALTPTLAARNVTIPTTTIRRHVDLLVGAAAFCSAMYVGDLCGSVFLVSQLFTFSPRRHVT LQDCNCSIYPGHVSGHRMAWDMMMNWSPTTALVVSQLLRIPQAVVDMVAGAHWGVLAGLA YYSMAGNWAKVLIVMLLFAGVDGDTHVTGGAQAKTTNRLVSMFASGPSQKIQLINTNGSW HINRTALNCNDSLQTGFLAALFYTHSFNSSGCPERMAQCRTIDKFDQGWGPITYAESSRS DQRPYCWHYPPPQCTIVPASEVCGPVYCFTPSPVVVGTTDRFGVPTYRWGENETDVLLLN NTRPPQGNWFGCTWMNSTGFTKTCGGPPCNIGGVGNNTLTCPTDCFRKHPEATYTKCGSG PWLTPRCMVDYPYRLWHYPCTVNFTIFKVRMYVGGVEHRLNAACNWTRGERCDLEDRDRP ELSPLLLSTTEWQVLPCSFTTLPALSTGLIHLHQNIVDVQYLYGIGSAVVSFAIKWEYVL LLFLLLADARVCACLWMMLLIAQAEAALENLVVLNSASVAGAHGILSFLVFFCAAWYIKG RLVPGATYALYGVWPLLLLLLALPPRAYAMDREMAASCGGAVFVGLVLLTLSPYYKVFLA RLIWWLQYFTTRAEADLHVWIPPLNARGGRDAIILLMCAVHPELIFDITKLLIAILGPLM VLQAGITRVPYFVRAQGLIHACMLVRKVAGGHYVQMAFMKLGALTGTYIYNHLTPLRDWP RAGLRDLAVAVEPVVFSDMETKIITWGADTAACGDIILGLPVSARRGKEILLGPADSLEG RGLRLLAPITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWT VYHGAGSKTLAAPKGPITQMYTNVDQDLVGWPKPPGARSLTPCTCGSSDLYLVTRHADVI PVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPFGHAVGIFRAAVCTRGVAKAVDFVPVES METTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAA TLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHS TDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAI PIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDAL MTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYR FVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWES VFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHG PTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTSTWVLVGGVLAALAAYCLTTGSV VIVGRIILSGRPAIVPDRELLYQEFDEMEECASHLPYIEQGMQLAEQFKQKALGLLQTAT KQAEAAAPVVESKWRALETFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTASITSP LTTQSTLLFNILGGWVAAQLAPPSAASAFVGAGIAGAAVGSIGLGKVLVDILAGYGAGVA GALVAFKVMSGEMPSTEDLVNLLPAILSPGALVVGVVCAAILRRHVGPGEGAVQWMNRLI AFASRGNHVSPTHYVPESDAAARVTQILSSLTITQLLKRLHQWINEDCSTPCSGSWLRDV WDWICTVLTDFKTWLQSKLLPQLPGVPFFSCQRGYKGVWRGDGIMQTTCPCGAQITGHVK NGSMRIVGPKTCSNTWHGTFPINAYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFH YVTGMTTDNVKCPCQVPAPEFFSEVDGVRLHRYAPACRPLLREEVTFQVGLNQYLVGSQL PCEPEPDVAVLTSMLTDPSHITAETAKRRLARGSPPSLASSSASQLSAPSLKATCTTHHV SPDADLIEANLLWRQEMGGNITRVESENKVVVLDSFDPLRAEEDEREVSVPAEILRKSKK FPAAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPIKAPPIPPPRRKRTVVLTESSV SSALAELATKTFGSSESSAVDSGTATALPDQASDDGDKGSDVESYSSMPPLEGEPGDPDL SDGSWSTVSEEASEDVVCCSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATT SRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKF GYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIV FPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDT RCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRA SGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTE AMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETAR HTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQ IIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATC GKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYHSLSRARPRWFMLCLLLLSV GVGIYLLPNR >9033 bp ATGAGCACGAATCCTAAACCTCAAAGAAAAACCAAACGTAACACCAACCGCCGCCCACAG GACGTCAAGTTCCCGGGCGGTGGTCAGATCGTTGGTGGAGTTTACCTGTTGCCGCGCAGG GGCCCCAGGTTGGGTGTGCGCGCGCCCAGGAAGACTTCCGAGCGGTCGCAACCTCGTGGA AGGCGACAACCTATCCCCAAGGCTCGCCGGCCCGAGGGCAGGACCTGGGCTCAGCCCGGG TACCCTTGGCCTCTCTATGGCAATGAGGGCTTAGGGTGGGCAGGATGGCTCCTGTCACCC CGCGGCTCCCGGCCTAGTTGGGGCCCCACGGACCCCCGGCGTAGGTCGCGTAATTTGGGT AAGGTCATCGATACCCTCACATGCGGCTTCGCCGATCTCATGGGGTACATTCCGCTCGTC GGCGCCCCCCTGGGGGGCGCTGCCAGGGCCCTGGCACATGGTGTCCGGGTTCTGGAGGAC GGCGTGAACTATGCAACAGGGAATCTGCCCGGTTGCTCTTTTTCTATCTTCCTCTTGGCT CTGCTGTCCTGCCTGACCACCCCAGCTTCCGCTTACGAAGTGCACAACGTGTCCGGGATA TATCATGTCACGAACGACTGCTCCAACGCAAGCATTGTGTATGAGGCAGCGGACTTGATC ATGCATACTCCTGGGTGCGTGCCCTGCGTTCGGGAAGGCAACTCCTCCCGCTGCTGGGTA GCGCTCACTCCCACGCTCGCAGCCAGGAACGTCACCATCCCCACCACGACGATACGACGC CACGTCGATCTGCTCGTTGGGGCGGCTGCTTTCTGTTCCGCTATGTACGTGGGGGACCTC TGCGGATCTGTTTTCCTCGTCTCTCAGCTGTTCACCTTCTCGCCTCGCCGGCATGTGACA TTACAGGACTGTAACTGCTCAATTTATCCCGGCCATGTGTCGGGTCACCGTATGGCTTGG GACATGATGATGAACTGGTCGCCCACAACAGCCCTAGTGGTGTCGCAGTTACTCCGGATC CCACAAGCCGTCGTGGACATGGTGGCGGGGGCCCACTGGGGAGTCCTGGCGGGCCTTGCC TACTATTCCATGGCGGGGAACTGGGCTAAGGTTCTGATTGTGATGCTACTTTTTGCTGGC GTTGACGGGGATACCCACGTGACAGGGGGGGCGCAAGCCAAAACCACCAACAGGCTCGTG TCCATGTTCGCAAGTGGGCCGTCTCAGAAAATCCAGCTTATAAACACCAATGGGAGTTGG CACATCAACAGGACTGCCCTGAACTGCAATGACTCTCTCCAGACTGGGTTTCTTGCCGCG CTGTTCTACACACATAGTTTCAACTCGTCCGGGTGCCCAGAGCGCATGGCCCAGTGCCGC ACCATTGACAAGTTCGACCAGGGATGGGGTCCCATTACTTATGCTGAGTCTAGCAGATCA GACCAGAGGCCATATTGCTGGCACTACCCACCTCCACAATGTACCATCGTACCTGCGTCG GAGGTGTGCGGCCCAGTGTACTGCTTCACCCCAAGCCCTGTCGTCGTGGGGACGACCGAT CGTTTCGGTGTCCCTACGTATAGATGGGGGGAGAACGAGACTGACGTGCTGCTGCTCAAC AACACGCGGCCGCCGCAAGGCAACTGGTTCGGCTGCACATGGATGAATAGCACCGGGTTC ACCAAGACATGTGGGGGGCCCCCGTGTAACATCGGGGGGGTCGGCAACAACACCCTGACC TGCCCCACGGACTGCTTCCGGAAGCACCCCGAGGCTACCTACACAAAATGTGGTTCGGGG CCTTGGCTGACACCTAGGTGCATGGTTGACTATCCATACAGGCTCTGGCATTACCCCTGC ACTGTTAACTTTACCATCTTCAAGGTTAGGATGTATGTGGGGGGGGTGGAGCACAGGCTC AATGCTGCATGCAATTGGACCCGAGGAGAGCGTTGTGACTTGGAGGACAGGGATAGGCCG GAGCTCAGCCCGCTGCTGCTGTCTACAACAGAGTGGCAGGTACTGCCCTGTTCCTTCACC ACCCTACCAGCTCTGTCCACTGGCTTGATTCACCTCCATCAGAACATCGTGGACGTGCAA TACCTATACGGTATAGGGTCAGCGGTTGTCTCCTTTGCAATCAAATGGGAGTATGTCCTG TTGCTTTTCCTTCTCCTAGCGGACGCACGTGTCTGTGCCTGCTTGTGGATGATGCTGCTG ATAGCCCAGGCCGAGGCCGCCTTGGAGAACCTGGTGGTCCTCAATTCGGCGTCTGTGGCC GGCGCACATGGCATCCTCTCCTTCCTTGTGTTCTTCTGTGCCGCCTGGTACATCAAAGGC AGGCTGGTCCCTGGGGCGACATATGCTCTTTATGGCGTGTGGCCGCTGCTCCTGCTCTTG CTGGCATTACCACCGCGAGCTTACGCCATGGACCGGGAGATGGCTGCATCGTGCGGAGGC GCGGTTTTTGTGGGTCTGGTACTCCTGACTTTGTCACCATACTACAAGGTGTTCCTCGCT AGGCTCATATGGTGGTTACAATATTTTACCACCAGAGCCGAGGCGGACTTACATGTGTGG ATCCCCCCCCTCAACGCTCGGGGAGGCCGCGATGCCATCATCCTCCTCATGTGCGCAGTC CATCCAGAGCTAATCTTTGACATCACCAAACTTCTAATTGCCATACTCGGTCCGCTCATG GTGCTCCAAGCTGGCATAACCAGAGTGCCGTACTTCGTGCGCGCTCAAGGGCTCATTCAT GCATGCATGTTAGTGCGGAAGGTCGCTGGGGGTCATTATGTCCAAATGGCCTTCATGAAG CTGGGCGCGCTGACAGGCACGTACATTTACAACCATCTTACCCCGCTACGGGATTGGCCA CGCGCGGGCCTACGAGACCTTGCGGTGGCAGTGGAGCCCGTCGTCTTCTCCGACATGGAG ACCAAGATCATCACCTGGGGAGCAGACACCGCGGCGTGTGGGGACATCATCTTGGGTCTG CCCGTCTCCGCCCGAAGGGGAAAGGAGATACTCCTGGGCCCGGCCGATAGTCTTGAAGGG CGGGGGTTGCGACTCCTCGCGCCCATCACGGCCTACTCCCAACAGACGCGGGGCCTACTT GGTTGCATCATCACTAGCCTTACAGGCCGGGACAAGAACCAGGTCGAGGGAGAGGTTCAG GTGGTTTCCACCGCAACACAATCCTTCCTGGCGACCTGCGTCAACGGCGTGTGTTGGACC GTTTACCATGGTGCTGGCTCAAAGACCTTAGCCGCGCCAAAGGGGCCAATCACCCAGATG TACACTAATGTGGACCAGGACCTCGTCGGCTGGCCCAAGCCCCCCGGGGCGCGTTCCTTG ACACCATGCACCTGTGGCAGCTCAGACCTTTACTTGGTCACGAGACATGCTGACGTCATT CCGGTGCGCCGGCGGGGCGACAGTAGGGGGAGCCTGCTCTCCCCCAGGCCTGTCTCCTAC TTGAAGGGCTCTTCGGGTGGTCCACTGCTCTGCCCCTTCGGGCACGCTGTGGGCATCTTC CGGGCTGCCGTATGCACCCGGGGGGTTGCGAAGGCGGTGGACTTTGTGCCCGTAGAGTCC ATGGAAACTACTATGCGGTCTCCGGTCTTCACGGACAACTCATCCCCCCCGGCCGTACCG CAGTCATTTCAAGTGGCCCACCTACACGCTCCCACTGGCAGCGGCAAGAGTACTAAAGTG CCGGCTGCATATGCAGCCCAAGGGTACAAGGTGCTCGTCCTCAATCCGTCCGTTGCCGCT ACCTTAGGGTTTGGGGCGTATATGTCTAAGGCACACGGTATTGACCCCAACATCAGAACT GGGGTAAGGACCATTACCACAGGCGCCCCCGTCACATACTCTACCTATGGCAAGTTTCTT GCCGATGGTGGTTGCTCTGGGGGCGCTTATGACATCATAATATGTGATGAGTGCCATTCA ACTGACTCGACTACAATCTTGGGCATCGGCACAGTCCTGGACCAAGCGGAGACGGCTGGA GCGCGGCTTGTCGTGCTCGCCACCGCTACGCCTCCGGGATCGGTCACCGTGCCACACCCA AACATCGAGGAGGTGGCCCTGTCTAATACTGGAGAGATCCCCTTCTATGGCAAAGCCATC CCCATTGAAGCCATCAGGGGGGGAAGGCATCTCATTTTCTGTCATTCCAAGAAGAAGTGC GACGAGCTCGCCGCAAAGCTGTCAGGCCTCGGAATCAACGCTGTGGCGTATTACCGGGGG CTCGATGTGTCCGTCATACCAACTATCGGAGACGTCGTTGTCGTGGCAACAGACGCTCTG ATGACGGGCTATACGGGCGACTTTGACTCAGTGATCGACTGTAACACATGTGTCACCCAG ACAGTCGACTTCAGCTTGGATCCCACCTTCACCATTGAGACGACGACCGTGCCTCAAGAC GCAGTGTCGCGCTCGCAGCGGCGGGGTAGGACTGGCAGGGGTAGGAGAGGCATCTACAGG TTTGTGACTCCGGGAGAACGGCCCTCGGGCATGTTCGATTCCTCGGTCCTGTGTGAGTGC TATGACGCGGGCTGTGCTTGGTACGAGCTCACCCCGGCCGAGACCTCGGTTAGGTTGCGG GCCTACCTGAACACACCAGGGTTGCCCGTTTGCCAGGACCACCTGGAGTTCTGGGAGAGT GTCTTCACAGGCCTCACCCATATAGATGCACACTTCTTGTCCCAGACCAAGCAGGCAGGA GACAACTTCCCCTACCTGGTAGCATACCAAGCCACGGTGTGCGCCAGGGCTCAGGCCCCA CCTCCATCATGGGATCAAATGTGGAAGTGTCTCATACGGCTGAAACCTACGCTGCACGGG CCAACACCCTTGCTGTACAGGCTGGGAGCCGTCCAGAATGAGGTCACCCTCACCCACCCC ATAACCAAATACATCATGGCATGCATGTCGGCTGACCTGGAGGTCGTCACTAGCACCTGG GTGCTGGTGGGCGGAGTCCTTGCAGCTCTGGCCGCGTATTGCCTGACAACAGGCAGTGTG GTCATTGTGGGTAGGATTATCTTGTCCGGGAGGCCGGCCATTGTTCCCGACAGGGAGCTT CTCTACCAGGAGTTCGATGAAATGGAAGAGTGCGCCTCGCACCTCCCTTACATCGAGCAG GGAATGCAGCTCGCCGAGCAATTCAAGCAGAAAGCGCTCGGGTTACTGCAAACAGCCACC AAACAAGCGGAGGCTGCTGCTCCCGTGGTGGAGTCCAAGTGGCGAGCCCTTGAGACATTC TGGGCGAAGCACATGTGGAATTTCATCAGCGGGATACAGTACTTAGCAGGCTTATCCACT CTGCCTGGGAACCCCGCAATAGCATCATTGATGGCATTCACAGCCTCTATCACCAGCCCG CTCACCACCCAAAGTACCCTCCTGTTTAACATCTTGGGGGGGTGGGTGGCTGCCCAACTC GCCCCCCCCAGCGCCGCTTCGGCTTTCGTGGGCGCCGGCATCGCCGGTGCGGCTGTTGGC AGCATAGGCCTTGGGAAGGTGCTTGTGGACATTCTGGCGGGTTATGGAGCAGGAGTGGCC GGCGCGCTCGTGGCCTTTAAGGTCATGAGCGGCGAGATGCCCTCCACCGAGGACCTGGTC AATCTACTTCCTGCCATCCTCTCTCCTGGCGCCCTGGTCGTCGGGGTCGTGTGTGCAGCA ATACTGCGTCGACACGTGGGTCCGGGAGAGGGGGCTGTGCAGTGGATGAACCGGCTGATA GCGTTCGCCTCGCGGGGTAATCATGTTTCCCCCACGCACTATGTGCCTGAGAGCGACGCC GCAGCGCGTGTTACTCAGATCCTCTCCAGCCTTACCATCACTCAGCTGCTGAAAAGGCTC CACCAGTGGATTAATGAAGACTGCTCCACACCGTGTTCCGGCTCGTGGCTAAGGGATGTT TGGGACTGGATATGCACGGTGTTGACTGACTTCAAGACCTGGCTCCAGTCCAAGCTCCTG CCGCAGCTACCTGGAGTCCCTTTTTTCTCGTGCCAACGCGGGTACAAGGGAGTCTGGCGG GGAGACGGCATCATGCAAACCACCTGCCCATGTGGAGCACAGATCACCGGACATGTCAAA AACGGTTCCATGAGGATCGTCGGGCCTAAGACCTGCAGCAACACGTGGCATGGAACATTC CCCATCAACGCATACACCACGGGCCCCTGCACACCCTCTCCAGCGCCAAACTATTCTAGG GCGCTGTGGCGGGTGGCCGCTGAGGAGTACGTGGAGGTCACGCGGGTGGGGGATTTCCAC TACGTGACGGGCATGACCACTGACAACGTAAAGTGCCCATGCCAGGTTCCGGCTCCTGAA TTCTTCTCGGAGGTGGACGGAGTGCGGTTGCACAGGTACGCTCCGGCGTGCAGGCCTCTC CTACGGGAGGAGGTTACATTCCAGGTCGGGCTCAACCAATACCTGGTTGGGTCACAGCTA CCATGCGAGCCCGAACCGGATGTAGCAGTGCTCACTTCCATGCTCACCGACCCCTCCCAC ATCACAGCAGAAACGGCTAAGCGTAGGTTGGCCAGGGGGTCTCCCCCCTCCTTGGCCAGC TCTTCAGCTAGCCAGTTGTCTGCGCCTTCCTTGAAGGCGACATGCACTACCCACCATGTC TCTCCGGACGCTGACCTCATCGAGGCCAACCTCCTGTGGCGGCAGGAGATGGGCGGGAAC ATCACCCGCGTGGAGTCGGAGAACAAGGTGGTAGTCCTGGACTCTTTCGACCCGCTTCGA GCGGAGGAGGATGAGAGGGAAGTATCCGTTCCGGCGGAGATCCTGCGGAAATCCAAGAAG TTCCCCGCAGCGATGCCCATCTGGGCGCGCCCGGATTACAACCCTCCACTGTTAGAGTCC TGGAAGGACCCGGACTACGTCCCTCCGGTGGTGCACGGGTGCCCGTTGCCACCTATCAAG GCCCCTCCAATACCACCTCCACGGAGAAAGAGGACGGTTGTCCTAACAGAGTCCTCCGTG TCTTCTGCCTTAGCGGAGCTCGCTACTAAGACCTTCGGCAGCTCCGAATCATCGGCCGTC GACAGCGGCACGGCGACCGCCCTTCCTGACCAGGCCTCCGACGACGGTGACAAAGGATCC GACGTTGAGTCGTACTCCTCCATGCCCCCCCTTGAGGGGGAACCGGGGGACCCCGATCTC AGTGACGGGTCTTGGTCTACCGTGAGCGAGGAAGCTAGTGAGGATGTCGTCTGCTGCTCA ATGTCCTACACATGGACAGGCGCCTTGATCACGCCATGCGCTGCGGAGGAAAGCAAGCTG CCCATCAACGCGTTGAGCAACTCTTTGCTGCGCCACCATAACATGGTTTATGCCACAACA TCTCGCAGCGCAGGCCTGCGGCAGAAGAAGGTCACCTTTGACAGACTGCAAGTCCTGGAC GACCACTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCTAAA CTCCTATCCGTAGAGGAAGCCTGCAAGCTGACGCCCCCACATTCGGCCAAATCCAAGTTT GGCTATGGGGCAAAGGACGTCCGGAACCTATCCAGCAAGGCCGTTAACCACATCCACTCC GTGTGGAAGGACTTGCTGGAAGACACTGTGACACCAATTGACACCACCATCATGGCAAAA AATGAGGTTTTCTGTGTCCAACCAGAGAAAGGAGGCCGTAAGCCAGCCCGCCTTATCGTA TTCCCAGATCTGGGAGTCCGTGTATGCGAGAAGATGGCCCTCTATGATGTGGTCTCCACC CTTCCTCAGGTCGTGATGGGCTCCTCATACGGATTCCAGTACTCTCCTGGGCAGCGAGTC GAGTTCCTGGTGAATACCTGGAAATCAAAGAAAAACCCCATGGGCTTTTCATATGACACT CGCTGTTTCGACTCAACGGTCACCGAGAACGACATCCGTGTTGAGGAGTCAATTTACCAA TGTTGTGACTTGGCCCCCGAAGCCAGACAGGCCATAAAATCGCTCACAGAGCGGCTTTAT ATCGGGGGTCCTCTGACTAATTCAAAAGGGCAGAACTGCGGTTATCGCCGGTGCCGCGCG AGCGGCGTGCTGACGACTAGCTGCGGTAACACCCTCACATGTTACTTGAAGGCCTCTGCA GCCTGTCGAGCTGCGAAGCTCCAGGACTGCACGATGCTCGTGAACGGAGACGACCTCGTC GTTATCTGTGAAAGCGCGGGAACCCAAGAGGACGCGGCGAGCCTACGAGTCTTCACGGAG GCTATGACTAGGTACTCCGCCCCCCCCGGGGACCCGCCCCAACCAGAATACGACTTGGAG CTGATAACATCATGTTCCTCCAATGTGTCGGTCGCCCACGATGCATCAGGCAAAAGGGTG TACTACCTCACCCGTGATCCCACCACCCCCCTAGCACGGGCTGCGTGGGAGACAGCTAGA CACACTCCAGTTAACTCCTGGCTAGGCAACATTATTATGTATGCGCCCACTTTGTGGGCA AGGATGATTCTGATGACTCACTTCTTCTCCATCCTTCTAGCGCAGGAGCAACTTGAAAAA GCCCTGGACTGCCAGATCTACGGGGCCTGTTACTCCATTGAGCCACTTGACCTACCTCAG ATCATTGAACGACTCCATGGCCTTAGCGCATTTTCACTCCATAGTTACTCTCCAGGTGAG ATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCACCCTTGCGAGTCTGGAGA CATCGGGCCAGGAGCGTCCGCGCTAGGCTACTGTCCCAGGGAGGGAGGGCCGCCACTTGT GGCAAATACCTCTTCAACTGGGCAGTAAAAACCAAACTTAAACTCACTCCAATCCCGGCT GCGTCCCGGCTGGACTTGTCCGGCTGGTTCGTTGCTGGTTACAGCGGGGGAGACATATAT CACAGCCTGTCTCGTGCCCGACCCCGTTGGTTCATGCTGTGCCTACTCCTACTTTCTGTA GGGGTAGGCATCTACCTGCTCCCCAACCGATGA PF01543 HCV_capsid PF01542 HCV_core PF01539 HCV_env PF01560 HCV_NS1 PF01538 HCV_NS2 PF01006 HCV_NS4a PF01001 HCV_NS4b PF01506 HCV_NS5a PF08300 HCV_NS5a_1a PF08301 HCV_NS5a_1b PF02907 Peptidase_S29 PF00998 RdRP_3 component viral capsid component virion component viral envelope function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity function hydrolase activity function nucleotide binding function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function transferase activity function nucleotidyltransferase activity function binding function ATP binding function transferase activity, transferring phosphorus-containing groups function serine-type peptidase activity process interaction with host process virus-host interaction process metabolism process viral life cycle process transformation of host cell by virus process cellular metabolism process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process interaction between organisms process interspecies interaction between organisms process transcription process physiological process process symbiosis, encompassing mutualism through parasitism BE0002403 RNA-dependent RNA-polymerase Hepatitis C virus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown RNA-dependent RNA-polymerase Involved in RNA binding NS5b Cytoplasmic None 9.02 65754.0 Hepatitis C virus GenBank Gene Database Z97730 UniProtKB O39930 UniProt Accession O39930_9HEPC >RNA-dependent RNA-polymerase SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSASLRQKKVTFDRLQVL DDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIR SVWKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVS TLPQAVMGSSYGFQYSPGQRVEFLVNTWKSKKCPMGFSYDTRCFDSTVTENDIRVEESIY QCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAS AACRAAKLQDCTMLVCGDDLVVICESAGTQEDAASLRAFTEAMTRYSAPPGDPPQPEYDL ELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLW ARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFSLHSYSPG EINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVRTKLKLTPIP AASQLDLSSWFVAGYSGGDIYHSLSRARPRWFMWCLLLLSVGVGIYLLPNR >1776 bp TCGATGTCCTACACATGGACAGGCGCCCTGATCACGCCATGCGCTGCGGAGGAATCCAAG CTGCCCATCAATGCACTGAGCAACTCTTTGCTCCGTCACCACAACATGGTCTATGCTACA ACATCTCGCAGCGCAAGCCTGCGGCAGAAGAAGGTCACCTTTGACAGACTGCAGGTCCTG GACGACCACTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCT AAACTTCTATCCGTGGAGGAAGCCTGTAAGCTGACGCCCCCACATTCGGCCAAATCTAAA TTTGGCTATGGGGCAAAGGACGTCCGGAACCTATCCAGCAAGGCCGTTAACCACATCCGC TCCGTGTGGAAGGACTTGCTGGAAGACACTGAGACACCAATTGACACCACCATCATGGCA AAAAATGAGGTTTTCTGCGTCCAACCAGAGAAGGGGGGCCGCAAGCCAGCTCGCCTTATC GTATTCCCAGATTTGGGGGTTCGTGTGTGCGAGAAAATGGCCCTTTACGATGTGGTCTCC ACCCTCCCTCAGGCCGTGATGGGCTCTTCATACGGATTCCAGTACTCTCCTGGACAGCGG GTCGAGTTCCTGGTGAATACCTGGAAATCGAAAAAATGCCCTATGGGCTTCTCATATGAC ACCCGCTGCTTTGACTCAACGGTCACTGAGAATGACATCCGTGTTGAGGAGTCAATCTAC CAATGTTGTGACTTGGCCCCCGAAGCCAGACAGGCCATAAGGTCGCTCACAGAGCGGCTT TACATCGGGGGCCCCCTGACTAATTCAAAGGGGCAGAACTGCGGCTATCGCCGGTGCCGC GCGAGCGGTGTACTGACGACCAGCTGCGGTAATACCCTCACATGTTACTTGAAGGCCTCT GCGGCCTGTCGAGCTGCGAAGCTCCAGGACTGCACGATGCTCGTGTGCGGAGACGACCTT GTCGTTATCTGTGAAAGCGCGGGGACCCAAGAGGACGCGGCGAGCCTACGAGCCTTCACG GAGGCTATGACTAGATACTCTGCCCCCCCTGGGGACCCGCCCCAACCAGAATACGACTTG GAGTTGATAACATCATGCTCCTCCAATGTGTCTGTCGCGCACGATGCATCTGGCAAAAGG GTGTACTATCTCACCCGTGACCCCACCACCCCCCTTGCGCGGGCTGCGTGGGAGACAGCT AGACACACTCCAGTCAATTCCTGGCTAGGCAACATCATCATGTATGCGCCCACCTTGTGG GCAAGGATGATCCTGATGACTCATTTCTTCTCCATCCTTCTAGCTCAGGAACAACTTGAA AAAGCCCTAGATTGTCAGATCTACGGGGCCTGTTACTCCATTGAGCCACTTGACCTACCT CAGATCATTCAACGACTCCATGGCCTTAGCGCATTTTCACTCCATAGTTACTCTCCAGGT GAGATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCGCCCTTGCGAGTCTGG AGACATCGGGCCAGAAGTGTCCGCGCTAGGCTACTGTCCCAGGGGGGGAGGGCTGCCACT TGTGGCAAGTACCTCTTCAACTGGGCAGTAAGGACCAAGCTCAAACTCACTCCAATCCCG GCTGCGTCCCAGTTGGATTTATCCAGCTGGTTCGTTGCTGGTTACAGCGGGGGAGACATA TATCACAGCCTGTCTCGTGCCCGACCCCGCTGGTTCATGTGGTGCCTACTCCTACTTTCT GTAGGGGTAGGCATCTACCTGCTCCCCAACCGGTGA PF00998 RdRP_3 function adenyl nucleotide binding function transferase activity function ATP binding function transferase activity, transferring phosphorus-containing groups function binding function nucleic acid binding function RNA binding function catalytic activity function nucleotidyltransferase activity function nucleotide binding function RNA-directed RNA polymerase activity function purine nucleotide binding process viral infectious cycle process viral genome replication process physiological process process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process metabolism process cellular metabolism process transcription process viral life cycle "
drug:(2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID	" experimental This compound belongs to the hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta). Hybrid Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acids and Derivatives Benzene and Substituted Derivatives Dicarboxylic Acids and Derivatives Tertiary Carboxylic Acid Amides Secondary Carboxylic Acid Amides Polyols Tertiary Amines Polyamines Carboxylic Acids Enolates Ethers alpha-amino acid or derivative dicarboxylic acid derivative benzene tertiary carboxylic acid amide carboxamide group secondary carboxylic acid amide polyol tertiary amine polyamine carboxylic acid ether enolate amine organonitrogen compound logP 2.25 ALOGPS logS -5.2 ALOGPS Water Solubility 6.39e-03 g/l ALOGPS logP 2.68 ChemAxon IUPAC Name (2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid ChemAxon Traditional IUPAC Name (2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid ChemAxon Molecular Weight 914.0956 ChemAxon Monoisotopic Weight 913.516070771 ChemAxon SMILES CO[C@@H](CC1=CC=CC=C1)[C@@H](C)C[C@H](C)CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC\C(=N/C(=O)[C@H]1C)C(O)=O)C(O)=O ChemAxon Molecular Formula C46H71N7O12 ChemAxon InChI InChI=1S/C46H71N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-16,24-31,33,35-36,38H,17-23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b50-34+/t25-,26+,27+,28+,29+,30-,31+,33+,35+,36+,38-/m1/s1 ChemAxon InChIKey InChIKey=QFLFLIKKNNTVJN-ZJYBNNGWSA-N ChemAxon Polar Surface Area (PSA) 279.07 ChemAxon Refractivity 237.49 ChemAxon Polarizability 98.18 ChemAxon Rotatable Bond Count 13 ChemAxon H Bond Acceptor Count 13 ChemAxon H Bond Donor Count 7 ChemAxon pKa (strongest acidic) 2.9 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46937013 PubChem Substance 46505619 PDB DLQ BE0001447 Serine/threonine-protein phosphatase PP1-gamma catalytic subunit Human unknown Serine/threonine-protein phosphatase PP1-gamma catalytic subunit Signal transduction mechanisms Protein phosphatase 1 (PP1) is essential for cell division, and participates in the regulation of glycogen metabolism, muscle contractility and protein synthesis. Involved in regulation of ionic conductances and long-term synaptic plasticity. May play an important role in dephosphorylating substrates such as the postsynaptic density-associated Ca(2+)/calmodulin dependent protein kinase II PPP1CC 12q24.1-q24.2 Cytoplasm. Note=Colocalizes with SPZ1 in the nucleus None 6.5 36984.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9283 GenAtlas PPP1CC GeneCards PPP1CC GenBank Gene Database X74008 GenBank Protein Database 402778 UniProtKB P36873 UniProt Accession PP1G_HUMAN EC 3.1.3.16 PP-1G Protein phosphatase 1C catalytic subunit >Serine/threonine-protein phosphatase PP1-gamma catalytic subunit MADLDKLNIDSIIQRLLEVRGSKPGKNVQLQENEIRGLCLKSREIFLSQPILLELEAPLK ICGDIHGQYYDLLRLFEYGGFPPESNYLFLGDYVDRGKQSLETICLLLAYKIKYPENFFL LRGNHECASINRIYGFYDECKRRYNIKLWKTFTDCFNCLPIAAIVDEKIFCCHGGLSPDL QSMEQIRRIMRPTDVPDQGLLCDLLWSDPDKDVLGWGENDRGVSFTFGAEVVAKFLHKHD LDLICRAHQVVEDGYEFFAKRQLVTLFSAPNYCGEFDNAGAMMSVDETLMCSFQILKPAE KKKPNATRPVTPPRGMITKQAKK >972 bp ATGGCGGATTTAGATAAACTCAACATCGACAGCATTATCCAACGGCTGCTGGAAGTGAGA GGGTCCAAGCCTGGTAAGAATGTCCAGCTTCAGGAGAATGAAATCAGAGGACTGTGCTTA AAGTCTCGTGAAATCTTTCTCAGTCAGCCTATCCTACTAGAACTTGAAGCACCACTCAAA ATATGTGGTGACATCCATGGACAATACTATGATTTGCTGCGACTTTTTGAGTACGGTGGT TTCCCACCAGAAAGCAACTACCTGTTTCTTGGGGACTATGTGGACAGGGGAAAGCAGTCA TTGGAGACGATCTGCCTCTTACTGGCCTACAAAATAAAATATCCTGAGAATTTTTTTCTT CTCAGAGGGAACCATGAATGTGCCAGCATCAACAGAATTTATGGATTTTATGATGAATGT AAAAGAAGATACAACATTAAACTATGGAAAACTTTCACAGACTGTTTTAACTGTTTACCG ATAGCAGCCATCGTGGATGAGAAGATATTCTGCTGTCATGGAGGTTTATCACCAGATCTT CAATCTATGGAGCAGATTCGGCGAATTATGCGACCAACTGATGTACCAGATCAAGGTCTT CTTTGTGATCTTTTGTGGTCTGACCCCGATAAAGATGTCTTAGGCTGGGGTGAAAATGAC AGAGGAGTGTCCTTCACATTTGGTGCAGAAGTGGTTGCAAAATTTCTCCATAAGCATGAT TTGGATCTTATATGTAGAGCCCATCAGGTGGTTGAAGATGGATATGAATTTTTTGCAAAG AGGCAGTTGGTCACTCTGTTTTCTGCGCCCAATTATTGCGGAGAGTTTGACAATGCAGGT GCCATGATGAGTGTGGATGAAACACTAATGTGTTCTTTTCAGATTTTAAAGCCTGCAGAG AAAAAGAAGCCAAATGCCACGAGACCTGTAACGCCTCCAAGGGGTATGATCACAAAGCAA GCAAAGAAATAG PF00149 Metallophos function catalytic activity function hydrolase activity "
drug:(2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide	" experimental This compound belongs to the chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moeity. Chlorinated Biphenyls Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Anilides Chlorobenzenes Aryl Chlorides Enones Secondary Carboxylic Acid Amides Nitriles Enolates Polyamines Carboxylic Acids Enols Organochlorides acetanilide chlorobenzene aryl halide aryl chloride enone secondary carboxylic acid amide carboxamide group carbonitrile polyamine nitrile enolate enol carboxylic acid derivative carboxylic acid organohalogen amine organochloride organonitrogen compound logP 4.43 ALOGPS logS -5.1 ALOGPS Water Solubility 2.66e-03 g/l ALOGPS logP 4.12 ChemAxon IUPAC Name (2Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide ChemAxon Traditional IUPAC Name (2Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide ChemAxon Molecular Weight 347.195 ChemAxon Monoisotopic Weight 346.027583052 ChemAxon SMILES C\C(O)=C(/C#N)C(=O)NC1=CC(Cl)=C(C=C1)C1=CC=CC=C1Cl ChemAxon Molecular Formula C17H12Cl2N2O2 ChemAxon InChI InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10- ChemAxon InChIKey InChIKey=DDSLONVJHZPSBB-UVTDQMKNSA-N ChemAxon Polar Surface Area (PSA) 73.12 ChemAxon Refractivity 93.16 ChemAxon Polarizability 34.19 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 5.87 ChemAxon pKa (strongest basic) -3.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 42617949 PubChem Substance 99444030 ChemSpider 24701735 PDB CIH BE0000382 Dihydroorotate dehydrogenase (quinone), mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dihydroorotate dehydrogenase (quinone), mitochondrial Nucleotide transport and metabolism DHODH 16q22 Mitochondrion; mitochondrial inner membrane 13-32 10.23 42868.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2867 GenAtlas DHODH GeneCards DHODH GenBank Gene Database M94065 GenBank Protein Database 555594 UniProtKB Q02127 UniProt Accession PYRD_HUMAN DHOdehase Dihydroorotate dehydrogenase, mitochondrial precursor Dihydroorotate oxidase EC 1.3.3.1 >Dihydroorotate dehydrogenase, mitochondrial precursor MAWRHLKKRAQDAVIILGGGGLLFASYLMATGDERFYAEHLMPTLQGLLDPESAHRLAVR FTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSV TPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVN LGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQER DGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSET GGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTF WGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR >1191 bp AAATTACCGTGGAGACACCTGCAAAAGCGGGCCCAGGATGCTGTGATCATCCTGGGGGGA GGAGGACTTCTCTTCGCCTCCTACCTGATGGCCACGGGAGATGAGCGTTTCTATGCTGAA CACCTGATGCCGACTCTGCAGGGGCTGCTGGACCCGGAGTCAGCCCACAGACTGGCTGTT CGCTTCACCTCCCTGGGGCTCCTTCCACGGGCCAGATTTCAAGACTCTGACATGCTGGAA GTGAGAGTTCTGGGCCATAAATTCCGAAATCCAGTAGGAATTGCTGCAGGATTTGACAAG CATGGGGAAGCCGTGGACGGACTTTATAAGATGGGCTTTGGTTTTGTTGAGATAGGAAGT GTGACTCCAAAACCTCAGGAAGGAAACCCTAGACCCAGAGTCTTCCGCCTCCCTGAGGAC CAAGCTGTCATTAACAGGTATGGATTTAACAGTCACGGGCTTTCAGTGGTGGAACACAGG TTACGGGCCAGACAGCAGAAGCAGGCCAAGCTCACAGAAGATGGACTGCCTCTGGGGGTC AACTTGGGGAAGAACAAGACCTCAGTGGACGCCGCGGAGGACTACGCAGAAGGGGTGCGC GTACTGGGCCCCCTGGCCGACTACCTGGTGGTGAATGTGTCCAGCCCCAACACTGCCGGG CTGCGGAGCCTTCAGGGAAAGGCCGAGCTGCGCCGCCTGCTGACCAAGGTGCTGCAGGAG AGGGATGGCTTGCGGAGAGTGCACAGGCCGGCAGTCCTGGTGAAGATCGCTCCTGACCTC ACCAGCCAGGATAAGGAGGACATTGCCAGTGTGGTCAAAGAGTTGGGCATCGATGGGCTG ATTGTTACGAACACCACCGTGAGTCGCCCTGCGGGCCTCCAGGGTGCCCTGCGCTCTGAA ACAGGAGGGCTGAGTGGGAAGCCCCTCCGGGATTTATCAACTCAAACCATTCGGGAGATG TATGCACTCACCCAAGGCCGAGTTCCCATAATTGGGGTTGGTGGTGTGAGCAGCGGGCAG GACGCGCTGGAGAAGATCCGGGCAGGGGCCTCCCTGGTGCAGCTGTACACGGCCCTCACC TTCTGGGGGCCACCCGTTGTGGGCAAAGTCAAGCGGGAACTGGAGGCCCTTCTGAAAGAG CAGGGCTTTGGCGGAGTCACAGATGCCATTGGAGCAGATCATCGGAGGTGA PF01180 DHO_dh component membrane component cell function dihydroorotate oxidase activity function catalytic activity function oxidoreductase activity, acting on the CH-CH group of donors function dihydroorotate dehydrogenase activity function oxidoreductase activity function oxidoreductase activity, acting on the CH-CH group of donors, oxygen as acceptor process pyrimidine base metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process pyrimidine base biosynthesis process nucleotide metabolism process 'de novo' pyrimidine base biosynthesis process pyrimidine nucleotide metabolism process pyrimidine ribonucleoside monophosphate biosynthesis process pyrimidine nucleotide biosynthesis process UMP biosynthesis process physiological process process pyrimidine nucleoside monophosphate biosynthesis process nucleobase metabolism process metabolism process cellular metabolism "
drug:(2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide	" experimental This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Anilides Phenol Ethers Alkyl Aryl Ethers Enones Secondary Carboxylic Acid Amides Enolates Enols Carboxylic Acids Polyamines Nitriles acetanilide phenol ether alkyl aryl ether enone carboxamide group secondary carboxylic acid amide carbonitrile polyamine nitrile ether enolate carboxylic acid derivative carboxylic acid enol amine organonitrogen compound logP 3.6 ALOGPS logS -4.8 ALOGPS Water Solubility 5.43e-03 g/l ALOGPS logP 3.11 ChemAxon IUPAC Name (2Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide ChemAxon Traditional IUPAC Name (2Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide ChemAxon Molecular Weight 322.3578 ChemAxon Monoisotopic Weight 322.131742452 ChemAxon SMILES CCOC1=CC(=CC=C1)C1=CC=C(NC(=O)C(\C#N)=C(\C)O)C=C1 ChemAxon Molecular Formula C19H18N2O3 ChemAxon InChI InChI=1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13- ChemAxon InChIKey InChIKey=RPILZQUCBKIPAZ-AQTBWJFISA-N ChemAxon Polar Surface Area (PSA) 82.35 ChemAxon Refractivity 94.77 ChemAxon Polarizability 35.26 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 6.39 ChemAxon pKa (strongest basic) -3.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 42617954 PubChem Substance 99444032 ChemSpider 24702216 PDB CJH BE0000382 Dihydroorotate dehydrogenase (quinone), mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dihydroorotate dehydrogenase (quinone), mitochondrial Nucleotide transport and metabolism DHODH 16q22 Mitochondrion; mitochondrial inner membrane 13-32 10.23 42868.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2867 GenAtlas DHODH GeneCards DHODH GenBank Gene Database M94065 GenBank Protein Database 555594 UniProtKB Q02127 UniProt Accession PYRD_HUMAN DHOdehase Dihydroorotate dehydrogenase, mitochondrial precursor Dihydroorotate oxidase EC 1.3.3.1 >Dihydroorotate dehydrogenase, mitochondrial precursor MAWRHLKKRAQDAVIILGGGGLLFASYLMATGDERFYAEHLMPTLQGLLDPESAHRLAVR FTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSV TPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVN LGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQER DGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSET GGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTF WGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR >1191 bp AAATTACCGTGGAGACACCTGCAAAAGCGGGCCCAGGATGCTGTGATCATCCTGGGGGGA GGAGGACTTCTCTTCGCCTCCTACCTGATGGCCACGGGAGATGAGCGTTTCTATGCTGAA CACCTGATGCCGACTCTGCAGGGGCTGCTGGACCCGGAGTCAGCCCACAGACTGGCTGTT CGCTTCACCTCCCTGGGGCTCCTTCCACGGGCCAGATTTCAAGACTCTGACATGCTGGAA GTGAGAGTTCTGGGCCATAAATTCCGAAATCCAGTAGGAATTGCTGCAGGATTTGACAAG CATGGGGAAGCCGTGGACGGACTTTATAAGATGGGCTTTGGTTTTGTTGAGATAGGAAGT GTGACTCCAAAACCTCAGGAAGGAAACCCTAGACCCAGAGTCTTCCGCCTCCCTGAGGAC CAAGCTGTCATTAACAGGTATGGATTTAACAGTCACGGGCTTTCAGTGGTGGAACACAGG TTACGGGCCAGACAGCAGAAGCAGGCCAAGCTCACAGAAGATGGACTGCCTCTGGGGGTC AACTTGGGGAAGAACAAGACCTCAGTGGACGCCGCGGAGGACTACGCAGAAGGGGTGCGC GTACTGGGCCCCCTGGCCGACTACCTGGTGGTGAATGTGTCCAGCCCCAACACTGCCGGG CTGCGGAGCCTTCAGGGAAAGGCCGAGCTGCGCCGCCTGCTGACCAAGGTGCTGCAGGAG AGGGATGGCTTGCGGAGAGTGCACAGGCCGGCAGTCCTGGTGAAGATCGCTCCTGACCTC ACCAGCCAGGATAAGGAGGACATTGCCAGTGTGGTCAAAGAGTTGGGCATCGATGGGCTG ATTGTTACGAACACCACCGTGAGTCGCCCTGCGGGCCTCCAGGGTGCCCTGCGCTCTGAA ACAGGAGGGCTGAGTGGGAAGCCCCTCCGGGATTTATCAACTCAAACCATTCGGGAGATG TATGCACTCACCCAAGGCCGAGTTCCCATAATTGGGGTTGGTGGTGTGAGCAGCGGGCAG GACGCGCTGGAGAAGATCCGGGCAGGGGCCTCCCTGGTGCAGCTGTACACGGCCCTCACC TTCTGGGGGCCACCCGTTGTGGGCAAAGTCAAGCGGGAACTGGAGGCCCTTCTGAAAGAG CAGGGCTTTGGCGGAGTCACAGATGCCATTGGAGCAGATCATCGGAGGTGA PF01180 DHO_dh component membrane component cell function dihydroorotate oxidase activity function catalytic activity function oxidoreductase activity, acting on the CH-CH group of donors function dihydroorotate dehydrogenase activity function oxidoreductase activity function oxidoreductase activity, acting on the CH-CH group of donors, oxygen as acceptor process pyrimidine base metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process pyrimidine base biosynthesis process nucleotide metabolism process 'de novo' pyrimidine base biosynthesis process pyrimidine nucleotide metabolism process pyrimidine ribonucleoside monophosphate biosynthesis process pyrimidine nucleotide biosynthesis process UMP biosynthesis process physiological process process pyrimidine nucleoside monophosphate biosynthesis process nucleobase metabolism process metabolism process cellular metabolism "
drug:(2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE	" experimental This compound belongs to the indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Indolines Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indolines Bromobenzenes Aryl Bromides Ketones Secondary Carboxylic Acid Amides Carboxylic Acids Enamines Polyamines Organobromides bromobenzene benzene aryl halide aryl bromide ketone secondary carboxylic acid amide carboxamide group polyamine enamine carboxylic acid carboxylic acid derivative organobromide carbonyl group organohalogen organonitrogen compound logP 3.75 ALOGPS logS -4.3 ALOGPS Water Solubility 1.89e-02 g/l ALOGPS logP 3.2 ChemAxon IUPAC Name 5-bromo-3-(3-oxo-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indol-2-one ChemAxon Traditional IUPAC Name 5-bromo-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one ChemAxon Molecular Weight 341.159 ChemAxon Monoisotopic Weight 339.984740189 ChemAxon SMILES BrC1=CC2=C(NC(=O)\C2=C2/NC3=C(C=CC=C3)C2=O)C=C1 ChemAxon Molecular Formula C16H9BrN2O2 ChemAxon InChI InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13- ChemAxon InChIKey InChIKey=IEQQJQHHJMQETK-YPKPFQOOSA-N ChemAxon Polar Surface Area (PSA) 58.2 ChemAxon Refractivity 86.62 ChemAxon Polarizability 30.99 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 7.25 ChemAxon pKa (strongest basic) -2.6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5287845 PubChem Substance 99443964 ChemSpider 4450135 PDB BRY BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide	" experimental This compound belongs to the chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moeity. Chlorinated Biphenyls Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Anilides Anisoles Alkyl Aryl Ethers Chlorobenzenes Aryl Chlorides Enones Secondary Carboxylic Acid Amides Enols Carboxylic Acids Polyamines Enolates Nitriles Organochlorides acetanilide phenol ether anisole alkyl aryl ether chlorobenzene aryl halide aryl chloride enone secondary carboxylic acid amide carboxamide group nitrile ether carbonitrile enol enolate carboxylic acid polyamine carboxylic acid derivative organochloride amine organohalogen organonitrogen compound logP 3.77 ALOGPS logS -4.9 ALOGPS Water Solubility 4.11e-03 g/l ALOGPS logP 3.35 ChemAxon IUPAC Name (2Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide ChemAxon Traditional IUPAC Name (2Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide ChemAxon Molecular Weight 342.776 ChemAxon Monoisotopic Weight 342.077120063 ChemAxon SMILES COC1=CC=CC=C1C1=CC(Cl)=C(NC(=O)C(\C#N)=C(\C)O)C=C1 ChemAxon Molecular Formula C18H15ClN2O3 ChemAxon InChI InChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11- ChemAxon InChIKey InChIKey=YUDQXOMZBLEWBH-KAMYIIQDSA-N ChemAxon Polar Surface Area (PSA) 82.35 ChemAxon Refractivity 94.82 ChemAxon Polarizability 34.93 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 5.84 ChemAxon pKa (strongest basic) -3.3 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 42617944 PubChem Substance 99444643 ChemSpider 24700256 PDB MDY BE0000382 Dihydroorotate dehydrogenase (quinone), mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dihydroorotate dehydrogenase (quinone), mitochondrial Nucleotide transport and metabolism DHODH 16q22 Mitochondrion; mitochondrial inner membrane 13-32 10.23 42868.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2867 GenAtlas DHODH GeneCards DHODH GenBank Gene Database M94065 GenBank Protein Database 555594 UniProtKB Q02127 UniProt Accession PYRD_HUMAN DHOdehase Dihydroorotate dehydrogenase, mitochondrial precursor Dihydroorotate oxidase EC 1.3.3.1 >Dihydroorotate dehydrogenase, mitochondrial precursor MAWRHLKKRAQDAVIILGGGGLLFASYLMATGDERFYAEHLMPTLQGLLDPESAHRLAVR FTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSV TPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVN LGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQER DGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSET GGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTF WGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR >1191 bp AAATTACCGTGGAGACACCTGCAAAAGCGGGCCCAGGATGCTGTGATCATCCTGGGGGGA GGAGGACTTCTCTTCGCCTCCTACCTGATGGCCACGGGAGATGAGCGTTTCTATGCTGAA CACCTGATGCCGACTCTGCAGGGGCTGCTGGACCCGGAGTCAGCCCACAGACTGGCTGTT CGCTTCACCTCCCTGGGGCTCCTTCCACGGGCCAGATTTCAAGACTCTGACATGCTGGAA GTGAGAGTTCTGGGCCATAAATTCCGAAATCCAGTAGGAATTGCTGCAGGATTTGACAAG CATGGGGAAGCCGTGGACGGACTTTATAAGATGGGCTTTGGTTTTGTTGAGATAGGAAGT GTGACTCCAAAACCTCAGGAAGGAAACCCTAGACCCAGAGTCTTCCGCCTCCCTGAGGAC CAAGCTGTCATTAACAGGTATGGATTTAACAGTCACGGGCTTTCAGTGGTGGAACACAGG TTACGGGCCAGACAGCAGAAGCAGGCCAAGCTCACAGAAGATGGACTGCCTCTGGGGGTC AACTTGGGGAAGAACAAGACCTCAGTGGACGCCGCGGAGGACTACGCAGAAGGGGTGCGC GTACTGGGCCCCCTGGCCGACTACCTGGTGGTGAATGTGTCCAGCCCCAACACTGCCGGG CTGCGGAGCCTTCAGGGAAAGGCCGAGCTGCGCCGCCTGCTGACCAAGGTGCTGCAGGAG AGGGATGGCTTGCGGAGAGTGCACAGGCCGGCAGTCCTGGTGAAGATCGCTCCTGACCTC ACCAGCCAGGATAAGGAGGACATTGCCAGTGTGGTCAAAGAGTTGGGCATCGATGGGCTG ATTGTTACGAACACCACCGTGAGTCGCCCTGCGGGCCTCCAGGGTGCCCTGCGCTCTGAA ACAGGAGGGCTGAGTGGGAAGCCCCTCCGGGATTTATCAACTCAAACCATTCGGGAGATG TATGCACTCACCCAAGGCCGAGTTCCCATAATTGGGGTTGGTGGTGTGAGCAGCGGGCAG GACGCGCTGGAGAAGATCCGGGCAGGGGCCTCCCTGGTGCAGCTGTACACGGCCCTCACC TTCTGGGGGCCACCCGTTGTGGGCAAAGTCAAGCGGGAACTGGAGGCCCTTCTGAAAGAG CAGGGCTTTGGCGGAGTCACAGATGCCATTGGAGCAGATCATCGGAGGTGA PF01180 DHO_dh component membrane component cell function dihydroorotate oxidase activity function catalytic activity function oxidoreductase activity, acting on the CH-CH group of donors function dihydroorotate dehydrogenase activity function oxidoreductase activity function oxidoreductase activity, acting on the CH-CH group of donors, oxygen as acceptor process pyrimidine base metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process pyrimidine base biosynthesis process nucleotide metabolism process 'de novo' pyrimidine base biosynthesis process pyrimidine nucleotide metabolism process pyrimidine ribonucleoside monophosphate biosynthesis process pyrimidine nucleotide biosynthesis process UMP biosynthesis process physiological process process pyrimidine nucleoside monophosphate biosynthesis process nucleobase metabolism process metabolism process cellular metabolism "
drug:(2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide	" experimental This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Anilides Enones Secondary Carboxylic Acid Amides Enols Polyamines Enolates Carboxylic Acids Nitriles acetanilide enone secondary carboxylic acid amide carboxamide group carbonitrile polyamine carboxylic acid derivative nitrile carboxylic acid enol enolate amine organonitrogen compound logP 3.43 ALOGPS logS -4.6 ALOGPS Water Solubility 8.32e-03 g/l ALOGPS logP 3.33 ChemAxon IUPAC Name (2Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-phenylphenyl)prop-2-enamide ChemAxon Traditional IUPAC Name (2Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-phenylphenyl)prop-2-enamide ChemAxon Molecular Weight 304.3425 ChemAxon Monoisotopic Weight 304.121177766 ChemAxon SMILES O\C(C1CC1)=C(\C#N)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1 ChemAxon Molecular Formula C19H16N2O2 ChemAxon InChI InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/b18-17- ChemAxon InChIKey InChIKey=CAGGGMPTWTUYHZ-ZCXUNETKSA-N ChemAxon Polar Surface Area (PSA) 73.12 ChemAxon Refractivity 90.75 ChemAxon Polarizability 33.31 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 6.01 ChemAxon pKa (strongest basic) -2.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 42617941 PubChem Substance 99444640 ChemSpider 23217375 PDB MD7 BE0000382 Dihydroorotate dehydrogenase (quinone), mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dihydroorotate dehydrogenase (quinone), mitochondrial Nucleotide transport and metabolism DHODH 16q22 Mitochondrion; mitochondrial inner membrane 13-32 10.23 42868.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2867 GenAtlas DHODH GeneCards DHODH GenBank Gene Database M94065 GenBank Protein Database 555594 UniProtKB Q02127 UniProt Accession PYRD_HUMAN DHOdehase Dihydroorotate dehydrogenase, mitochondrial precursor Dihydroorotate oxidase EC 1.3.3.1 >Dihydroorotate dehydrogenase, mitochondrial precursor MAWRHLKKRAQDAVIILGGGGLLFASYLMATGDERFYAEHLMPTLQGLLDPESAHRLAVR FTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSV TPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVN LGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQER DGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSET GGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTF WGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR >1191 bp AAATTACCGTGGAGACACCTGCAAAAGCGGGCCCAGGATGCTGTGATCATCCTGGGGGGA GGAGGACTTCTCTTCGCCTCCTACCTGATGGCCACGGGAGATGAGCGTTTCTATGCTGAA CACCTGATGCCGACTCTGCAGGGGCTGCTGGACCCGGAGTCAGCCCACAGACTGGCTGTT CGCTTCACCTCCCTGGGGCTCCTTCCACGGGCCAGATTTCAAGACTCTGACATGCTGGAA GTGAGAGTTCTGGGCCATAAATTCCGAAATCCAGTAGGAATTGCTGCAGGATTTGACAAG CATGGGGAAGCCGTGGACGGACTTTATAAGATGGGCTTTGGTTTTGTTGAGATAGGAAGT GTGACTCCAAAACCTCAGGAAGGAAACCCTAGACCCAGAGTCTTCCGCCTCCCTGAGGAC CAAGCTGTCATTAACAGGTATGGATTTAACAGTCACGGGCTTTCAGTGGTGGAACACAGG TTACGGGCCAGACAGCAGAAGCAGGCCAAGCTCACAGAAGATGGACTGCCTCTGGGGGTC AACTTGGGGAAGAACAAGACCTCAGTGGACGCCGCGGAGGACTACGCAGAAGGGGTGCGC GTACTGGGCCCCCTGGCCGACTACCTGGTGGTGAATGTGTCCAGCCCCAACACTGCCGGG CTGCGGAGCCTTCAGGGAAAGGCCGAGCTGCGCCGCCTGCTGACCAAGGTGCTGCAGGAG AGGGATGGCTTGCGGAGAGTGCACAGGCCGGCAGTCCTGGTGAAGATCGCTCCTGACCTC ACCAGCCAGGATAAGGAGGACATTGCCAGTGTGGTCAAAGAGTTGGGCATCGATGGGCTG ATTGTTACGAACACCACCGTGAGTCGCCCTGCGGGCCTCCAGGGTGCCCTGCGCTCTGAA ACAGGAGGGCTGAGTGGGAAGCCCCTCCGGGATTTATCAACTCAAACCATTCGGGAGATG TATGCACTCACCCAAGGCCGAGTTCCCATAATTGGGGTTGGTGGTGTGAGCAGCGGGCAG GACGCGCTGGAGAAGATCCGGGCAGGGGCCTCCCTGGTGCAGCTGTACACGGCCCTCACC TTCTGGGGGCCACCCGTTGTGGGCAAAGTCAAGCGGGAACTGGAGGCCCTTCTGAAAGAG CAGGGCTTTGGCGGAGTCACAGATGCCATTGGAGCAGATCATCGGAGGTGA PF01180 DHO_dh component membrane component cell function dihydroorotate oxidase activity function catalytic activity function oxidoreductase activity, acting on the CH-CH group of donors function dihydroorotate dehydrogenase activity function oxidoreductase activity function oxidoreductase activity, acting on the CH-CH group of donors, oxygen as acceptor process pyrimidine base metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process pyrimidine base biosynthesis process nucleotide metabolism process 'de novo' pyrimidine base biosynthesis process pyrimidine nucleotide metabolism process pyrimidine ribonucleoside monophosphate biosynthesis process pyrimidine nucleotide biosynthesis process UMP biosynthesis process physiological process process pyrimidine nucleoside monophosphate biosynthesis process nucleobase metabolism process metabolism process cellular metabolism "
drug:(2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide	" experimental This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Anilides Enones Secondary Carboxylic Acid Amides Enols Polyamines Enolates Carboxylic Acids Nitriles acetanilide enone secondary carboxylic acid amide carboxamide group carbonitrile polyamine carboxylic acid derivative nitrile carboxylic acid enol enolate amine organonitrogen compound logP 3.12 ALOGPS logS -4.5 ALOGPS Water Solubility 9.36e-03 g/l ALOGPS logP 2.91 ChemAxon IUPAC Name (2Z)-2-cyano-3-hydroxy-N-(4-phenylphenyl)but-2-enamide ChemAxon Traditional IUPAC Name (2Z)-2-cyano-3-hydroxy-N-(4-phenylphenyl)but-2-enamide ChemAxon Molecular Weight 278.3053 ChemAxon Monoisotopic Weight 278.105527702 ChemAxon SMILES C\C(O)=C(/C#N)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1 ChemAxon Molecular Formula C17H14N2O2 ChemAxon InChI InChI=1S/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/b16-12- ChemAxon InChIKey InChIKey=MUVPBAIVOHJDOC-VBKFSLOCSA-N ChemAxon Polar Surface Area (PSA) 73.12 ChemAxon Refractivity 83.56 ChemAxon Polarizability 30.26 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 6.41 ChemAxon pKa (strongest basic) -3.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 42617940 PubChem Substance 99443914 ChemSpider 24718252 PDB BCE BE0000382 Dihydroorotate dehydrogenase (quinone), mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dihydroorotate dehydrogenase (quinone), mitochondrial Nucleotide transport and metabolism DHODH 16q22 Mitochondrion; mitochondrial inner membrane 13-32 10.23 42868.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2867 GenAtlas DHODH GeneCards DHODH GenBank Gene Database M94065 GenBank Protein Database 555594 UniProtKB Q02127 UniProt Accession PYRD_HUMAN DHOdehase Dihydroorotate dehydrogenase, mitochondrial precursor Dihydroorotate oxidase EC 1.3.3.1 >Dihydroorotate dehydrogenase, mitochondrial precursor MAWRHLKKRAQDAVIILGGGGLLFASYLMATGDERFYAEHLMPTLQGLLDPESAHRLAVR FTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSV TPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVN LGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQER DGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSET GGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTF WGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR >1191 bp AAATTACCGTGGAGACACCTGCAAAAGCGGGCCCAGGATGCTGTGATCATCCTGGGGGGA GGAGGACTTCTCTTCGCCTCCTACCTGATGGCCACGGGAGATGAGCGTTTCTATGCTGAA CACCTGATGCCGACTCTGCAGGGGCTGCTGGACCCGGAGTCAGCCCACAGACTGGCTGTT CGCTTCACCTCCCTGGGGCTCCTTCCACGGGCCAGATTTCAAGACTCTGACATGCTGGAA GTGAGAGTTCTGGGCCATAAATTCCGAAATCCAGTAGGAATTGCTGCAGGATTTGACAAG CATGGGGAAGCCGTGGACGGACTTTATAAGATGGGCTTTGGTTTTGTTGAGATAGGAAGT GTGACTCCAAAACCTCAGGAAGGAAACCCTAGACCCAGAGTCTTCCGCCTCCCTGAGGAC CAAGCTGTCATTAACAGGTATGGATTTAACAGTCACGGGCTTTCAGTGGTGGAACACAGG TTACGGGCCAGACAGCAGAAGCAGGCCAAGCTCACAGAAGATGGACTGCCTCTGGGGGTC AACTTGGGGAAGAACAAGACCTCAGTGGACGCCGCGGAGGACTACGCAGAAGGGGTGCGC GTACTGGGCCCCCTGGCCGACTACCTGGTGGTGAATGTGTCCAGCCCCAACACTGCCGGG CTGCGGAGCCTTCAGGGAAAGGCCGAGCTGCGCCGCCTGCTGACCAAGGTGCTGCAGGAG AGGGATGGCTTGCGGAGAGTGCACAGGCCGGCAGTCCTGGTGAAGATCGCTCCTGACCTC ACCAGCCAGGATAAGGAGGACATTGCCAGTGTGGTCAAAGAGTTGGGCATCGATGGGCTG ATTGTTACGAACACCACCGTGAGTCGCCCTGCGGGCCTCCAGGGTGCCCTGCGCTCTGAA ACAGGAGGGCTGAGTGGGAAGCCCCTCCGGGATTTATCAACTCAAACCATTCGGGAGATG TATGCACTCACCCAAGGCCGAGTTCCCATAATTGGGGTTGGTGGTGTGAGCAGCGGGCAG GACGCGCTGGAGAAGATCCGGGCAGGGGCCTCCCTGGTGCAGCTGTACACGGCCCTCACC TTCTGGGGGCCACCCGTTGTGGGCAAAGTCAAGCGGGAACTGGAGGCCCTTCTGAAAGAG CAGGGCTTTGGCGGAGTCACAGATGCCATTGGAGCAGATCATCGGAGGTGA PF01180 DHO_dh component membrane component cell function dihydroorotate oxidase activity function catalytic activity function oxidoreductase activity, acting on the CH-CH group of donors function dihydroorotate dehydrogenase activity function oxidoreductase activity function oxidoreductase activity, acting on the CH-CH group of donors, oxygen as acceptor process pyrimidine base metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process pyrimidine base biosynthesis process nucleotide metabolism process 'de novo' pyrimidine base biosynthesis process pyrimidine nucleotide metabolism process pyrimidine ribonucleoside monophosphate biosynthesis process pyrimidine nucleotide biosynthesis process UMP biosynthesis process physiological process process pyrimidine nucleoside monophosphate biosynthesis process nucleobase metabolism process metabolism process cellular metabolism "
drug:(2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}	" experimental This compound belongs to the indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Indolines Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indolines Benzene and Substituted Derivatives Oxime Ethers 1,2-Diols Secondary Carboxylic Acid Amides Secondary Alcohols Enamines Carboxylic Acids Polyamines Primary Alcohols benzene oxime ether 1,2-diol secondary alcohol carboxamide group secondary carboxylic acid amide carboxylic acid derivative primary alcohol polyamine carboxylic acid enamine alcohol organonitrogen compound logP 1.7 ALOGPS logS -3.4 ALOGPS Water Solubility 1.44e-01 g/l ALOGPS logP 0.91 ChemAxon IUPAC Name 3-[(3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one ChemAxon Traditional IUPAC Name 3-[(3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-1H-indol-2-ylidene]-1H-indol-2-one ChemAxon Molecular Weight 365.3826 ChemAxon Monoisotopic Weight 365.137556111 ChemAxon SMILES [H][C@](O)(CO)CCO\N=C1\C(\NC2=CC=CC=C\12)=C1\C(=O)NC2=C1C=CC=C2 ChemAxon Molecular Formula C20H19N3O4 ChemAxon InChI InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1 ChemAxon InChIKey InChIKey=RKUMZEVCWKZXFV-YOCZKUTFSA-N ChemAxon Polar Surface Area (PSA) 103.18 ChemAxon Refractivity 104.42 ChemAxon Polarizability 39.33 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 10.69 ChemAxon pKa (strongest basic) 6.85 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24880018 PubChem Substance 99444237 PDB FEF BE0004076 Calcium/calmodulin-dependent protein kinase type II subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Calcium/calmodulin-dependent protein kinase type II subunit alpha Involved in ATP binding CaM-kinase II (CAMK2) is a prominent kinase in the central nervous system that may function in long-term potentiation and neurotransmitter release. Member of the NMDAR signaling complex in excitatory synapses it may regulate NMDAR-dependent potentiation of the AMPAR and synaptic plasticity (By similarity) CAMK2A 5q32 Cell junction, synapse, presynaptic cell membrane (By similarity). Cell junction, synapse (By simila None 7.2 54029.2 Human HUGO Gene Nomenclature Committee (HGNC) GNC:1460 GeneCards CAMK2A GenBank Gene Database AF145710 GenBank Protein Database 4836793 UniProtKB Q9UQM7 UniProt Accession KCC2A_HUMAN CaM kinase II subunit alpha CaM-kinase II alpha chain CaMK-II subunit alpha >Calcium/calmodulin-dependent protein kinase type II alpha chain MATITCTRFTEEYQLFEELGKGAFSVVRRCVKVLAGQEYAAKIINTKKLSARDHQKLERE ARICRLLKHPNIVRLHDSISEEGHHYLIFDLVTGGELFEDIVAREYYSEADASHCIQQIL EAVLHCHQMGVVHRDLKPENLLLASKLKGAAVKLADFGLAIEVEGEQQAWFGFAGTPGYL SPEVLRKDPYGKPVDLWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTV TPEAKDLINKMLTINPSKRITAAEALKHPWISHRSTVASCMHRQETVDCLKKFNARRKLK GAILTTMLATRNFSGGKSGGNKKSDGVKESSESTNTTIEDEDTKVRKQEIIKVTEQLIEA ISNGGFESYTKMCDPGMTAFEPEALGNLVEGLDFHRFYFENLWSRNSKPVHTTILNPHIH LMGDESACIAYIRITQYLDAGGIPRTAQSEETRVWHRRDGKWQIVHFHRSGAPSVLPH >1437 bp ATGGCTACCATCACCTGCACCCGCTTCACGGAAGAGTACCAGCTCTTCGAGGAATTGGGC AAGGGAGCCTTCTCGGTGGTGCGAAGGTGTGTGAAGGTGCTGGCTGGCCAGGAGTATGCT GCCAAGATCATCAACACAAAGAAGCTGTCAGCCAGAGACCATCAGAAGCTGGAGCGTGAA GCCCGCATCTGCCGCCTGCTGAAGCACCCCAACATCGTCCGACTACATGACAGCATCTCA GAGGAGGGACACCACTACCTGATCTTCGACCTGGTCACTGGTGGGGAACTGTTTGAAGAT ATCGTGGCCCGGGAGTATTACAGTGAGGCGGATGCCAGTCACTGTATCCAGCAGATCCTG GAGGCTGTGCTGCACTGCCACCAGATGGGGGTGGTGCACCGGGACCTGAAGCCTGAGAAT CTGTTGCTGGCCTCCAAGCTCAAGGGTGCCGCAGTGAAGCTGGCAGACTTTGGCCTGGCC ATAGAGGTGGAGGGGGAGCAGCAGGCATGGTTTGGGTTTGCAGGGACTCCTGGATATCTC TCCCCAGAAGTGCTGCGGAAGGACCCGTACGGGAAGCCTGTGGACCTGTGGGCTTGTGGG GTCATCCTGTACATCCTGCTGGTTGGGTACCCCCCGTTCTGGGATGAGGACCAGCACCGC CTGTACCAGCAGATCAAAGCCGGCGCCTATGATTTCCCATCGCCGGAATGGGACACTGTC ACCCCGGAAGCCAAGGATCTGATCAATAAGATGCTGACCATTAACCCATCCAAACGCATC ACAGCTGCCGAAGCCCTTAAGCACCCCTGGATCTCGCACCGCTCCACCGTGGCATCCTGC ATGCACAGACAGGAGACCGTGGACTGCCTGAAGAAGTTCAATGCCAGGAGGAAACTGAAG GGAGCCATTCTCACCACGATGCTGGCCACCAGGAACTTCTCCGGAGGGAAGAGTGGGGGA AACAAGAAGAGCGATGGTGTGAAGGAATCCTCAGAGAGCACCAACACCACCATCGAGGAT GAAGACACCAAAGTGCGGAAACAGGAAATTATAAAAGTGACAGAGCAGCTGATTGAAGCC ATAAGCAATGGAGGTTTTGAGTCCTACACGAAGATGTGCGACCCTGGCATGACAGCCTTC GAACCTGAGGCCCTGGGGAACCTGGTTGAGGGCCTGGACTTCCATCGATTCTATTTTGAA AACCTGTGGTCCCGGAACAGCAAGCCCGTGCACACCACCATCCTGAATCCCCACATCCAC CTGATGGGCGACGAGTCAGCCTGCATCGCCTACATCCGCATCACGCAGTACCTGGACGCT GGCGGCATCCCACGCACCGCCCAGTCGGAGGAGACCCGTGTCTGGCACCGCCGGGACGGC AAATGGCAGATCGTCCACTTCCACAGATCTGGGGCGCCCTCCGTCCTGCCCCATTGA PF00069 Pkinase PF08332 CaMKII_AD function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification BE0004077 Cyclin-dependent kinase 16 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 16 Involved in ATP binding May play a role in signal transduction cascades in terminally differentiated cells CDK16 None 7.71 55715.1 Human HUGO Gene Nomenclature Committee (HGNC) GNC:8749 GeneCards PCTK1 GenBank Gene Database X66363 GenBank Protein Database 36619 UniProtKB Q00536 UniProt Accession CDK16_HUMAN PCTAIRE-motif protein kinase 1 >Serine/threonine-protein kinase PCTAIRE-1 MDRMKKIKRQLSMTLRGGRGIDKTNGAPEQIGLDESGGGGGSDPGEAPTRAAPGELRSAR GPLSSAPEIVHEDLKMGSDGESDQASATSSDEVQSPVRVRMRNHPPRKISTEDINKRLSL PADIRLPEGYLEKLTLNSPIFDKPLSRRLRRVSLSEIGFGKLETYIKLDKLGEGTYATVY KGKSKLTDNLVALKEIRLEHEEGAPCTAIREVSLLKDLKHANIVTLHDIIHTEKSLTLVF EYLDKDLKQYLDDCGNIINMHNVKLFLFQLLRGLAYCHRQKVLHRDLKPQNLLINERGEL KLADFGLARAKSIPTKTYSNEVVTLWYRPPDILLGSTDYSTQIDMWGVGCIFYEMATGRP LFPGSTVEEQLHFIFRILGTPTEETWPGILSNEEFKTYNYPKYRAEALLSHAPRLDSDGA DLLTKLLQFEGRNRISAEDAMKHPFFLSLGERIHKLPDTTSIFALKEIQLQKEASLRSSS MPDSGRPAFRVVDTEF >1491 bp ATGGATCGGATGAAGAAGATCAAACGGCAGCTGTCAATGACACTCCGAGGTGGCCGAGGC ATAGACAAGACCAATGGTGCCCCTGAGCAGATAGGCCTGGATGAGAGTGGTGGTGGTGGC GGCAGTGACCCTGGAGAGGCCCCCACACGTGCTGCTCCTGGGGAACTTCGTTCTGCACGG GGCCCACTCAGCTCTGCACCAGAGATTGTGCACGAGGACTTGAAGATGGGGTCTGATGGG GAGAGTGACCAGGCTTCAGCCACGTCCTCGGATGAGGTGCAGTCTCCAGTGAGAGTGCGT ATGCGCAACCATCCCCCACGCAAGATCTCCACTGAGGACATCAACAAGCGCCTATCACTA CCAGCTGACATCCGGCTGCCTGAGGGCTACCTGGAGAAGCTGACCCTCAATAGCCCCATC TTTGACAAGCCCCTCAGCCGCCGCCTCCGTCGTGTCAGCCTATCTGAGATTGGCTTTGGG AAACTGGAGACCTACATTAAGCTGGACAAACTGGGCGAGGGTACCTATGCCACCGTCTAC AAAGGCAAAAGCAAGCTCACAGACAACCTTGTGGCACTCAAGGAGATCAGACTGGAACAT GAAGAGGGGGCACCCTGCACCGCCATCCGGGAAGTGTCCCTGCTCAAGGACCTCAAACAC GCCAACATCGTTACGCTACATGACATTATCCACACGGAGAAGTCCCTCACCCTTGTCTTT GAGTACCTGGACAAGGACCTGAAGCAGTACCTGGATGACTGTGGGAACATCATCAACATG CACAACGTGAAACTGTTCCTGTTCCAGCTGCTCCGTGGCCTGGCCTACTGCCACCGGCAG AAGGTGCTACACCGAGACCTCAAGCCCCAGAACCTGCTCATCAACGAGAGGGGAGAGCTC AAGCTGGCTGACTTTGGCCTGGCCCGAGCCAAGTCAATCCCAACAAAGACATACTCCAAT GAGGTGGTGACACTGTGGTACCGGCCCCCTGACATCCTGCTTGGGTCCACGGACTACTCC ACTCAGATTGACATGTGGGGTGTGGGCTGCATCTTCTATGAGATGGCCACAGGCCGTCCC CTCTTTCCGGGCTCCACGGTGGAGGAACAGCTACACTTCATCTTCCGTATCTTAGGAACC CCAACTGAGGAGACGTGGCCAGGCATCCTGTCCAACGAGGAGTTCAAGACATACAACTAC CCCAAGTACCGAGCCGAGGCCCTTTTGAGCCACGCACCCCGACTTGATAGCGACGGGGCC GACCTCCTCACCAAGCTGTTGCAGTTTGAGGGTCGAAATCGGATCTCCGCAGAGGATGCC ATGAAACATCCATTCTTCCTCAGTCTGGGGGAGCGGATCCACAAACTTCCTGACACTACT TCCATATTTGCACTAAAGGAGATTCAGCTACAAAAGGAGGCCAGCCTTCGGTCTTCGTCG ATGCCTGACTCAGGCAGGCCAGCTTTCCGCGTGGTGGACACCGAGTTCTAA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation "
drug:(2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID	" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Carbocyclic Fatty Acids Medium-chain Keto Acids and Derivatives Benzoyl Derivatives Unsaturated Fatty Acids Enones Acryloyl Compounds Carboxylic Acids Enolates Polyamines Enols benzoyl acryloyl-group enone ketone enol carboxylic acid carboxylic acid derivative polyamine enolate carbonyl group logP 1.63 ALOGPS logS -2.8 ALOGPS Water Solubility 3.59e-01 g/l ALOGPS logP 1.72 ChemAxon IUPAC Name (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Traditional IUPAC Name (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Molecular Weight 218.2054 ChemAxon Monoisotopic Weight 218.057908808 ChemAxon SMILES OC(=O)C(\O)=C/C=C/C(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C12H10O4 ChemAxon InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+ ChemAxon InChIKey InChIKey=RDRDHXDYMGUCKE-VCABWLAWSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 60.71 ChemAxon Polarizability 21.7 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.48 ChemAxon pKa (strongest basic) -6.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5462192 PubChem Substance 99444385 ChemSpider 16188846 PDB HPX BE0004124 Glutathione S-transferase Burkholderia xenovorans (strain LB400) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutathione S-transferase Posttranslational modification, protein turnover, chaperones bphK None 5.63 22391.1 Burkholderia xenovorans (strain LB400) GeneCards bphK GenBank Gene Database CP000272 GenBank Protein Database 91692732 UniProtKB Q59721 UniProt Accession Q59721_BURXL SubName: Glutathione S-transferase >Glutathione S-transferase (BphK) MKLYYSPGACSLSPHIALREAGLNFELVQVDLASKKTASGQDYLEINPAGYVPCLQLDDG RTLTEGPAIVQYVADQVPGKQLAPANGSFERYHLQQWLNFISSELHKSFSPLFNPASSDE WKNAVRQSLNTRLGQVARQLEHAPYLLGDQLSVADIYLFVVLGWSAYVNIDLSPWPSLQA FQGRVGGREAVQSALRAEGLIKE >894 bp ATGTCGTGCATCGCCGGTCTGTTTGGATCGGCGGCGCAGCGATCGGCCGGCTCGGCGTGG CTGCTGTTCGCCGGATGCGGCGTGCTGCAGGTCGCCCTCAGCTATCTGTTCTGTACCCCG CTCGAACGGTTCTGGCCACTGTTGCGCTGGCCGGTCCGGCAACCGATGGCGACCGACATC GTCTACACGTTCATCGTCCGGATCGTACTTTTTCCGCTCGCCGCTTACTTCGAGTACGGA CTCGTGAAAGCGCTGGTCGAGCGCTGGCTGCTCGCGCATCAGTGGCCGGTGCCGTCTTTG CTCACACGCATCGCGGACGTCGCGGGGACGCCGCTCGCCGGCTTCCTGATCGGGTTCGTG ATACTCGACTGTGCCGATTACTGGCGGCACCGGATCTCGCATCGTCTGGGCTGGTGGTAT GGGCTGCATACGCTACATCATGCCGAGCTGCAGATGACGTTCTGGTCTGACGACCGCTCG CACCTGCTCGAGGACATCATCACGTACGTGTGGCTTTTCGTCGTCGCGATCGCGATCGGG ATGCCGGCGCTGCAGTTTCCGTTCGTGATTCTCGGGTTTCGTTTCGTTGGCAGCTTTGCG CACGCGAATACGCGCGCCCGCTACGGATGGCTAGGCGAGAGACTGCTGATCTCGCCGCAA TTCCACCGCGCGCATCACTGCCCTGAGATTGCGAGGCGCAAGAGCTGTAATTTCGGCACC GTGTTGCCGTGGTGGGACATGCTGTTCGGCACCGCGAATTTTACCCACGACGCGCGCGAG ACCGGAGACCCGACCGCAGATCAGATCATCGCAACGGGCAACTGGTGGCAGCAGCATGTG GGCGGCGTGCGCCGGATGATCCAGCTCGCGCGCAGGCGACGCCCGGCCCATTGA PF00043 GST_C PF02798 GST_N BE0004125 Catechol 2,3-dioxygenase Rhodococcus sp. (strain RHA1) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Catechol 2,3-dioxygenase Amino acid transport and metabolism RHA1_ro03865 None 4.97 40178.6 Rhodococcus sp. (strain RHA1) GenBank Gene Database CP000431 GenBank Protein Database 110816553 UniProtKB Q0S9X1 UniProt Accession Q0S9X1_RHOSR >Catechol 2,3-dioxygenase MSDARFDIAHLARAELFSPKPQETLDFFTKFLGMYVTHREGQSVYLRGYEDPYPWSLKIT EAPEAGMGHAAMRTSSPEALERRAKSLTDGNVDGTWSEDQFGYGKTFEYQSPDGHNLQLL WEAEKYVAPPELRSKILTRPSKKPLQGIPVKRIDHLNLMSSDVTAVKDSFERHLGFRTTE RVVDGNVEIGAWMSSNLLGHEVACMRDMTGGHGKLHHLAFFYGTGQHNIDAVEMFRDYDI QIEAGPDKHGITQSQFLYVFEPGGNRIELFGEAGYLHLDPDAETKTWQMSDIDTGLAVGG AKLPWESYFTYGTPSPLSLDQHIEKYAHFGPGAPDPDALAAELSVPDELEHSRAVADASL >567 bp ATGCCCACCGTGGCCGCGCACTGCACCCTCCACCTCGTCTCCGGCCCCGAACCACCCCCA CCGTCTTCGTGGTCGATTGGCACGCGACCGGACTGGCCCTCGCCGGTGTCGTCCTCGCCG CCGGCGGCGTCTGGCTCCGGTGGCGATCCCCGCTCCGCAGCACGGACCGAACGAGTTGGG CCGGAGCGACCGCACCGCCGCGCTGCCTGTGATCCGCCGTTGCCGCCTGCCGACCGAGAG GAACCCCAGTGCCGACACCCAAACCTGACGACCAGACGACCAGACGACCAGACGATCGTC AGTCTGAACGCGGTGCGTCAGAGGACAACCGACGACCTACTGTCCGGGCACGTACCACTG ACGTCGCTGCTGTACCGCCGACGCGACCGAATCGCCGCCGACCTACTCGTCTCCGACGTC CTCACCACATACATGCGCGGTCACGGGATCGGGCCGGCCGGGGTCATGGTCATGCTCGGC ATCGCCGACGACGCCCGGGCCCGCGACCCGACCGCCGAACAGCGCGGGCAGATCACCGAC GCGATCGCCGCGACGAGCGAGCGATAG PF00903 Glyoxalase "
drug:(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid	" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Medium-chain Keto Acids and Derivatives Carbocyclic Fatty Acids Benzoyl Derivatives Unsaturated Fatty Acids Enones Acryloyl Compounds Enolates Carboxylic Acids Polyamines Organochlorides benzoyl acryloyl-group enone ketone enolate polyamine carboxylic acid derivative carboxylic acid carbonyl group organochloride organohalogen logP 2.1 ALOGPS logS -3.6 ALOGPS Water Solubility 6.92e-02 g/l ALOGPS logP 1.96 ChemAxon IUPAC Name (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Traditional IUPAC Name (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid ChemAxon Molecular Weight 252.65 ChemAxon Monoisotopic Weight 252.018936483 ChemAxon SMILES OC(=O)C(\O)=C(\Cl)/C=C/C(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C12H9ClO4 ChemAxon InChI InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9- ChemAxon InChIKey InChIKey=IBJDCVXDXGFGIO-FKTQTOOFSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 65.43 ChemAxon Polarizability 23.76 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.28 ChemAxon pKa (strongest basic) -6.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 17749729 PubChem Substance 99443987 ChemSpider 22376702 PDB C1E BE0003969 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Burkholderia xenovorans (strain LB400) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Involved in 2,6-dioxo-6-phenylhexa-3-enoate hydrolase a Catalyzes an unusual C-C bond hydrolysis of 2-hydroxy-6- oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) to produce benzoic acid and 2-hydroxy-2,4-pentadienoic acid (HPD) bphD None 6.61 32029.4 Burkholderia xenovorans (strain LB400) GeneCards bphD GenBank Gene Database X66123 GenBank Protein Database 397886 UniProtKB P47229 UniProt Accession BPHD_BURXL 2,6-dioxo-6-phenylhexa-3-enoate hydrolase HOPDA hydrolase >2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFV DAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNSMGGATALN FALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQS LITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFV PLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA >861 bp ATGACCGCACTCACCGAAAGTTCTACCAGCAAGTTCGTGAAAATAAATGAAAAAGGTTTT TCCGATTTCAATATTCACTACAACGAGGCGGGTAACGGCGAAACCGTCATCATGCTGCAT GGCGGGGGCCCCGGCGCTGGCGGCTGGAGTAACTACTACCGCAACGTCGGACCGTTTGTC GACGCCGGTTACCGGGTGATCCTGAAGGATTCGCCCGGCTTCAACAAGTCGGACGCGGTG GTGATGGACGAGCAGCGCGGCCTGGTCAACGCCCGTGCCGTCAAAGGGCTGATGGATGCG CTGGACATCGACCGGGCGCACCTGGTCGGCAACTCGATGGGGGGCGCCACGGCGCTGAAC TTCGCGCTCGAATACCCCGACCGCATCGGCAAACTGATCCTCATGGGGCCCGGCGGCCTG GGCCCCAGCATGTTCGCGCCGATGCCGATGGAAGGCATCAAGCTGCTGTTCAAGCTGTAT GCCGAGCCGTCCTACGAGACGCTGAAACAGATGCTTCAGGTGTTTTTGTACGACCAGTCC CTTATCACCGAGGAGTTGCTGCAGGGCCGCTGGGAAGCCATTCAGCGCCAACCGGAACAC CTGAAGAACTTCCTCATCAGCGCACAAAAGGCGCCGCTTTCAACCTGGGATGTGACTGCC AGACTTGGAGAAATCAAGGCCAAGACATTCATTACCTGGGGGCGCGATGATCGCTTCGTT CCCCTTGACCACGGTTTGAAGCTGCTCTGGAACATCGACGACGCGCGTTTGCACGTTTTC TCCAAGTGCGGCCATTGGGCGCAATGGGAGCATGCCGATGAATTCAACCGCCTGGTGATT GACTTCCTGCGGCACGCGTAA PF00561 Abhydrolase_1 function catalytic activity "
drug:(2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine	" experimental This compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Phenylpyrazoles Organic Compounds Heterocyclic Compounds Azoles Pyrazoles Indazoles Phenol Ethers Alkyl Aryl Ethers Fluorobenzenes Bromobenzenes Aryl Fluorides Aryl Bromides Tertiary Amines Polyamines Organobromides Organofluorides benzopyrazole indazole phenol ether fluorobenzene alkyl aryl ether bromobenzene aryl fluoride aryl halide benzene aryl bromide tertiary amine ether polyamine organohalogen organobromide organofluoride amine organonitrogen compound logP 5.35 ALOGPS logS -5.3 ALOGPS Water Solubility 2.41e-03 g/l ALOGPS logP 5.48 ChemAxon IUPAC Name [(2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}but-2-en-1-yl](methyl)(prop-2-en-1-yl)amine ChemAxon Traditional IUPAC Name [(2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy}but-2-en-1-yl](methyl)prop-2-en-1-ylamine ChemAxon Molecular Weight 444.34 ChemAxon Monoisotopic Weight 443.100853225 ChemAxon SMILES CN(CC=C)C\C=C\COC1=CC2=C(C=C1F)C(=NN2C)C1=CC=C(Br)C=C1 ChemAxon Molecular Formula C22H23BrFN3O ChemAxon InChI InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+ ChemAxon InChIKey InChIKey=YDWPQZUWZDRRSE-AATRIKPKSA-N ChemAxon Polar Surface Area (PSA) 30.29 ChemAxon Refractivity 127.86 ChemAxon Polarizability 44.84 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 8.56 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 445990 PubChem Substance 46509024 ChemSpider 393466 PDB R04 BE0001553 Squalene--hopene cyclase Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Squalene--hopene cyclase Lipid transport and metabolism Catalyzes the cyclization of squalene into hopene shc Cell membrane; peripheral membrane protein None 5.17 71571.0 Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) GenBank Gene Database M73834 GenBank Protein Database 987617 UniProtKB P33247 UniProt Accession SQHC_ALIAD EC 5.4.99.17 >Squalene--hopene cyclase MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDR MEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQ GGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIV MSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAA EIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYG GWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKP GGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAY DVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQK PDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSY EDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTG FPGDFYLGYTMYRHVFPTLALGRYKQAIERR >1896 bp ATGGCTGAGCAGTTGGTGGAAGCGCCGGCCTACGCGCGGACGCTGGATCGCGCGGTGGAG TATCTCCTCTCCTGCCAAAAGGACGAAGGCTACTGGTGGGGGCCGCTTCTGAGCAACGTC ACGATGGAAGCGGAGTACGTCCTCTTGTGCCACATTCTCGATCGCGTCGATCGGGATCGC ATGGAGAAGATCCGGCGGTACCTGTTGCACGAGCAGCGCGAGGACGGCACGTGGGCCCTG TACCCGGGTGGGCCGCCGGACCTCGACACGACCATCGAGGCGTACGTCGCGCTCAAGTAT ATCGGCATGTCGCGCGACGAGGAGCCGATGCAGAAGGCGCTCCGGTTCATTCAGAGCCAG GGCGGGATCGAGTCGTCGCGCGTGTTCACGCGGATGTGGCTGGCGCTGGTGGGAGAATAT CCGTGGGAGAAGGTGCCCATGGTCCCGCCGGAGATCATGTTCCTCGGCAAGCGCATGCCG CTCAACATCTACGAGTTTGGCTCGTGGGCTCGGGCGACCGTCGTGGCGCTCTCGATTGTG ATGAGCCGCCAGCCGGTGTTCCCGCTGCCCGAGCGGGCGCGCGTGCCCGAGCTGTACGAG ACCGACGTGCCTCCGCGCCGGCGCGGCGCCAAGGGAGGGGGTGGGTGGATCTTCGACGCG CTCGACCGGGCGCTGCACGGGTATCAGAAGCTGTCGGTGCACCCGTTCCGCCGCGCGGCC GAGATCCGCGCCTTGGACTGGTTGCTCGAGCGCCAGGCCGGAGACGGCAGCTGGGGCGGG ATTCAGCCGCCTTGGTTTTACGCGCTCATCGCGCTCAAGATTCTCGACATGACGCAGCAT CCGGCGTTCATCAAGGGCTGGGAAGGTCTAGAGCTGTACGGCGTGGAGCTGGATTACGGA GGATGGATGTTTCAGGCTTCCATCTCGCCGGTGTGGGACACGGGCCTCGCCGTGCTCGCG CTGCGCGCTGCGGGGCTTCCGGCCGATCACGACCGCTTGGTCAAGGCGGGCGAGTGGCTG TTGGACCGGCAGATCACGGTTCCGGGCGACTGGGCGGTGAAGCGCCCGAACCTCAAGCCG GGCGGGTTCGCGTTCCAGTTCGACAACGTGTACTACCCGGACGTGGACGACACGGCCGTC GTGGTGTGGGCGCTCAACACCCTGCGCTTGCCGGACGAGCGCCGCAGGCGGGACGCCATG ACGAAGGGATTCCGCTGGATTGTCGGCATGCAGAGCTCGAACGGCGGTTGGGGCGCCTAC GACGTCGACAACACGAGCGATCTCCCGAACCACATCCCGTTCTGCGACTTCGGCGAAGTG ACCGATCCGCCGTCAGAGGACGTCACCGCCCACGTGCTCGAGTGTTTCGGCAGCTTCGGG TACGATGACGCCTGGAAGGTCATCCGGCGCGCGGTGGAATATCTCAAGCGGGAGCAGAAG CCGGACGGCAGCTGGTTCGGTCGTTGGGGCGTCAATTACCTCTACGGCACGGGCGCGGTG GTGTCGGCGCTGAAGGCGGTCGGGATCGACACGCGCGAGCCGTACATTCAAAAGGCGCTC GACTGGGTCGAGCAGCATCAGAACCCGGACGGCGGCTGGGGCGAGGACTGCCGCTCGTAC GAGGATCCGGCGTACGCGGGTAAGGGCGCGAGCACCCCGTCGCAGACGGCCTGGGCGCTG ATGGCGCTCATCGCGGGCGGCAGGGCGGAGTCCGAGGCCGCGCGCCGCGGCGTGCAATAC CTCGTGGAGACGCAGCGCCCGGACGGCGGCTGGGATGAGCCGTACTACACCGGCACGGCT TCCCCAGGGGATTTCTACCTCGGCTACACCATGTACCGCCACGTGTTTCCGACGCTCGCG CTCGGCCGCTACAAGCAAGCCATCGAGCGCAGGTGA PF00432 Prenyltrans function catalytic activity function lyase activity process physiological process process metabolism "
drug:(2e,3s)-3-Hydroxy-5'-[(4-Hydroxypiperidin-1-Yl)Sulfonyl]-3-Methyl-1,3-Dihydro-2,3'-Biindol-2'(1'h)-One	" experimental This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzenesulfonamides Indolines Piperidines Sulfonamides Sulfonyls Tertiary Alcohols Secondary Alcohols Secondary Carboxylic Acid Amides Polyamines Enamines Carboxylic Acids piperidine sulfonamide sulfonic acid derivative sulfonyl tertiary alcohol carboxamide group secondary alcohol secondary carboxylic acid amide carboxylic acid derivative polyamine carboxylic acid enamine alcohol organonitrogen compound logP 1.55 ALOGPS logS -3.4 ALOGPS Water Solubility 1.76e-01 g/l ALOGPS logP -0.0056 ChemAxon IUPAC Name 3-[(3S)-3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-ylidene]-5-(4-hydroxypiperidine-1-sulfonyl)-2,3-dihydro-1H-indol-2-one ChemAxon Traditional IUPAC Name 3-[(3S)-3-hydroxy-3-methyl-1H-indol-2-ylidene]-5-(4-hydroxypiperidine-1-sulfonyl)-1H-indol-2-one ChemAxon Molecular Weight 441.5 ChemAxon Monoisotopic Weight 441.135841551 ChemAxon SMILES OC1CCN(CC1)S(=O)(=O)C1=CC2=C(C=C1)NC(=O)\C2=C1/NC2=C(C=CC=C2)[C@]1(C)O ChemAxon Molecular Formula C22H23N3O5S ChemAxon InChI InChI=1S/C22H23N3O5S/c1-22(28)16-4-2-3-5-18(16)23-20(22)19-15-12-14(6-7-17(15)24-21(19)27)31(29,30)25-10-8-13(26)9-11-25/h2-7,12-13,23,26,28H,8-11H2,1H3,(H,24,27)/b20-19-/t22-/m0/s1 ChemAxon InChIKey InChIKey=AYOAIABDFUJDKQ-SQJPUDIVSA-N ChemAxon Polar Surface Area (PSA) 118.97 ChemAxon Refractivity 119.83 ChemAxon Polarizability 45.18 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 10.55 ChemAxon pKa (strongest basic) -1.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289321 PubChem Substance 46506569 ChemSpider 4451312 PDB RYU BE0001072 Cyclin-dependent kinase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:(2r)-2,3-Dihydroxypropanal	" 367-47-5 experimental This compound belongs to the secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Secondary Alcohols Organic Compounds Organooxygen Compounds Alcohols and Polyols Secondary Alcohols 1,2-Diols Enolates Polyamines Primary Alcohols Aldehydes enolate polyamine primary alcohol aldehyde logP -1.6 ALOGPS logS 0.96 ALOGPS Water Solubility 8.14e+02 g/l ALOGPS logP -1.7 ChemAxon IUPAC Name (2R)-2,3-dihydroxypropanal ChemAxon Traditional IUPAC Name glyceraldehyde ChemAxon Molecular Weight 90.0779 ChemAxon Monoisotopic Weight 90.031694058 ChemAxon SMILES OC[C@@H](O)C=O ChemAxon Molecular Formula C3H6O3 ChemAxon InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1 ChemAxon InChIKey InChIKey=MNQZXJOMYWMBOU-VKHMYHEASA-N ChemAxon Polar Surface Area (PSA) 57.53 ChemAxon Refractivity 19.46 ChemAxon Polarizability 8.05 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 12.8 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Melting Point 145 °C PhysProp ChEBI 5445 PubChem Compound 79014 PubChem Substance 46508159 KEGG Compound C02154 ChemSpider 731 PDB 3GR "
drug:(2r)-2-(Aminomethyl)-2,4-Dihydroxy-5-Oxo-3-(2-Oxoethyl)-2,5-Dihydro-1h-Imidazol-3-Ium	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acids and Derivatives Ureides Imidazolinones Polyols Secondary Carboxylic Acid Amides Enolates Polyamines Carboxylic Acids Monoalkylamines alpha-amino acid or derivative ureide imidazolinone 3-imidazoline polyol secondary carboxylic acid amide carboxamide group enolate polyamine carboxylic acid primary aliphatic amine organonitrogen compound amine primary amine logP -0.41 ALOGPS logS -1.3 ALOGPS Water Solubility 1.20e+01 g/l ALOGPS logP -7.4 ChemAxon IUPAC Name (2S)-2-(aminomethyl)-3-(carboxymethyl)-2,4-dihydroxy-5-oxo-2,5-dihydro-1H-imidazol-3-ium ChemAxon Traditional IUPAC Name (2S)-2-(aminomethyl)-1-(carboxymethyl)-2,5-dihydroxy-4-oxo-3H-imidazol-1-ium ChemAxon Molecular Weight 204.1607 ChemAxon Monoisotopic Weight 204.062045445 ChemAxon SMILES NC[C@]1(O)NC(=O)C(O)=[N+]1CC(O)=O ChemAxon Molecular Formula C6H10N3O5 ChemAxon InChI InChI=1S/C6H9N3O5/c7-2-6(14)8-4(12)5(13)9(6)1-3(10)11/h14H,1-2,7H2,(H2,8,10,11,12)/p+1/t6-/m0/s1 ChemAxon InChIKey InChIKey=IMYOMVNQPPPJHU-LURJTMIESA-O ChemAxon Polar Surface Area (PSA) 135.89 ChemAxon Refractivity 53.66 ChemAxon Polarizability 17.4 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.77 ChemAxon pKa (strongest basic) 7.25 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936219 PubChem Substance 46507549 PDB CR5 "
drug:(2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid	" experimental This compound belongs to the amino fatty acids. These are fatty acids contaning an amine group. Amino Fatty Acids Organic Compounds Lipids Fatty Acids and Conjugates Amino Fatty Acids Branched Fatty Acids Enolates Carboxylic Acids Polyamines carboxylic acid derivative enolate carboxylic acid polyamine amine organonitrogen compound logP 0.38 ALOGPS logS -1.1 ALOGPS Water Solubility 1.64e+01 g/l ALOGPS logP 0.73 ChemAxon IUPAC Name (2S)-2-[(N-hydroxyformamido)methyl]hexanoic acid ChemAxon Traditional IUPAC Name (2S)-2-[(N-hydroxyformamido)methyl]hexanoic acid ChemAxon Molecular Weight 189.209 ChemAxon Monoisotopic Weight 189.100107973 ChemAxon SMILES CCCC[C@@H](CN(O)C=O)C(O)=O ChemAxon Molecular Formula C8H15NO4 ChemAxon InChI InChI=1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m0/s1 ChemAxon InChIKey InChIKey=NOSUUIPGNMAALM-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 77.84 ChemAxon Refractivity 45.8 ChemAxon Polarizability 19.17 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.4 ChemAxon pKa (strongest basic) -5.7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 22096207 PubChem Substance 46504579 ChemSpider 11388715 PDB BRR BE0002810 Formylmethionine deformylase, putative Plasmodium falciparum (isolate 3D7) unknown Formylmethionine deformylase, putative Involved in iron ion binding PFI0380c Cytoplasmic None 9.88 28395.0 Plasmodium falciparum (isolate 3D7) GenBank Gene Database AL929356 UniProtKB Q8I372 UniProt Accession Q8I372_PLAF7 EC 3.5.1.31 >Formylmethionine deformylase, putative MLMYYSLFLFNLIICCNVTSIYGYIHNVRSLEPYIKNDQIKNYSSNIKQKRKGSLYLLKN EKDEIKIVKYPDPILRRRSEEVTNFDDNLKRVVRKMFDIMYESKGIGLSAPQVNISKRII VWNALYEKRKEENERIFINPSIVEQSLVKLKLIEGCLSFPGIEGKVERPSIVSISYYDIN GYKHLKILKGIHSRIFQHEFDHLNGTLFIDKMTQVDKKKVRPKLNELIRDYKATHSEEPA L >726 bp ATGTTGATGTATTATTCACTTTTCCTTTTTAATTTAATAATATGTTGTAATGTTACAAGT ATTTATGGATATATACACAATGTTAGATCACTTGAACCATATATAAAAAATGATCAGATA AAAAATTATAGTAGTAATATAAAACAAAAGAGAAAAGGCTCTTTATATTTATTAAAAAAT GAAAAGGATGAGATAAAAATCGTCAAGTACCCGGACCCTATATTAAGGCGACGAAGTGAA GAAGTCACAAATTTTGATGATAATTTGAAGAGAGTTGTGAGAAAAATGTTTGATATTATG TACGAGAGCAAAGGTATTGGTTTGTCTGCACCACAAGTAAATATAAGCAAACGAATTATT GTATGGAATGCATTATATGAAAAAAGAAAAGAAGAAAATGAACGAATATTTATTAATCCG TCCATAGTAGAACAGAGTCTAGTTAAATTAAAATTAATAGAAGGATGTTTATCATTTCCT GGAATAGAAGGAAAAGTTGAACGACCTAGTATAGTATCTATATCATATTATGATATTAAT GGATATAAACATTTAAAAATTTTGAAAGGTATACATTCTAGAATATTTCAACATGAATTT GATCATCTTAATGGTACATTATTTATTGATAAAATGACACAAGTCGATAAAAAAAAAGTA AGACCAAAACTTAACGAGCTAATTAGGGATTATAAGGCTACTCACTCAGAAGAACCAGCC CTATAA PF01327 Pep_deformylase function catalytic activity function peptide deformylase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function ion binding function cation binding function transition metal ion binding function binding function iron ion binding process macromolecule biosynthesis process protein biosynthesis process metabolism process macromolecule metabolism process physiological process "
drug:(2r)-Amino(3,5-Dihydroxyphenyl)Acetic Acid	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Alpha Amino Acids and Derivatives Resorcinols Polyols Polyamines Carboxylic Acids Enolates Enols Monoalkylamines resorcinol phenol derivative polyol carboxylic acid derivative polyamine carboxylic acid enol enolate amine primary aliphatic amine primary amine organonitrogen compound logP -2.4 ALOGPS logS -1.4 ALOGPS Water Solubility 8.09e+00 g/l ALOGPS logP -2.1 ChemAxon IUPAC Name (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid ChemAxon Traditional IUPAC Name (S)-amino(3,5-dihydroxyphenyl)acetic acid ChemAxon Molecular Weight 183.1614 ChemAxon Monoisotopic Weight 183.053157781 ChemAxon SMILES N[C@H](C(O)=O)C1=CC(O)=CC(O)=C1 ChemAxon Molecular Formula C8H9NO4 ChemAxon InChI InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 ChemAxon InChIKey InChIKey=HOOWCUZPEFNHDT-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 103.78 ChemAxon Refractivity 44.32 ChemAxon Polarizability 17.11 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.37 ChemAxon pKa (strongest basic) 8.07 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 443586 PubChem Substance 46504565 PDB D3P "
drug:(2r)-Amino(4-Hydroxyphenyl)Acetic Acid	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Alpha Amino Acids and Derivatives Phenols and Derivatives Polyols Polyamines Enols Carboxylic Acids Enolates Monoalkylamines phenol derivative polyol carboxylic acid derivative polyamine carboxylic acid enol enolate primary amine primary aliphatic amine amine organonitrogen compound logP -2.4 ALOGPS logS -1.4 ALOGPS Water Solubility 7.44e+00 g/l ALOGPS logP -1.8 ChemAxon IUPAC Name (2S)-2-amino-2-(4-hydroxyphenyl)acetic acid ChemAxon Traditional IUPAC Name 4-hydroxyphenylglycine ChemAxon Molecular Weight 167.162 ChemAxon Monoisotopic Weight 167.058243159 ChemAxon SMILES N[C@H](C(O)=O)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C8H9NO3 ChemAxon InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 ChemAxon InChIKey InChIKey=LJCWONGJFPCTTL-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 83.55 ChemAxon Refractivity 42.34 ChemAxon Polarizability 16.18 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.74 ChemAxon pKa (strongest basic) 8.75 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 36143 PubChem Substance 46506018 PDB DGH "
drug:(2r)-N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-3-[(4-Fluorophenyl)Sulfonyl]-2-Hydroxy-2-Methylpropanamide	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Benzonitriles Fluorobenzenes Aryl Fluorides Tertiary Alcohols Sulfones Sulfoxides Secondary Carboxylic Acid Amides Nitriles Enolates Carboxylic Acids Polyamines Organofluorides Alkyl Fluorides Aldehydes benzonitrile fluorobenzene aryl fluoride aryl halide sulfone tertiary alcohol sulfonyl secondary carboxylic acid amide sulfoxide carboxamide group carboxylic acid derivative polyamine carboxylic acid carbonitrile nitrile enolate organofluoride organohalogen amine alcohol organonitrogen compound alkyl halide alkyl fluoride aldehyde logP 2.7 ALOGPS logS -4.7 ALOGPS Water Solubility 9.28e-03 g/l ALOGPS logP 2.71 ChemAxon IUPAC Name (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorobenzene)sulfonyl]-2-hydroxy-2-methylpropanamide ChemAxon Traditional IUPAC Name (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzenesulfonyl)-2-hydroxy-2-methylpropanamide ChemAxon Molecular Weight 430.373 ChemAxon Monoisotopic Weight 430.061040456 ChemAxon SMILES C[C@](O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F ChemAxon Molecular Formula C18H14F4N2O4S ChemAxon InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 ChemAxon InChIKey InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 107.26 ChemAxon Refractivity 96.59 ChemAxon Polarizability 37.05 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.95 ChemAxon pKa (strongest basic) -4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 56069 PubChem Substance 46506892 ChemSpider 50614 PDB 198 BE0000132 Androgen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Androgen receptor Involved in DNA binding The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Activated, but not phosphorylated, by HIPK3 AR Xq11.2-q12 Nucleus None 6.38 98990.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:644 GenAtlas AR GeneCards AR GenBank Gene Database M20132 GenBank Protein Database 178628 IUPHAR 628 Guide to Pharmacology 107 UniProtKB P10275 UniProt Accession ANDR_HUMAN Dihydrotestosterone receptor >Androgen receptor MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQ QQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSA LECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLK DILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKA VSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKS TEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSR DYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGP GSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPY GYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLE TARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRND CTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLT VSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRM YSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDR IIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIIS VQVPKILSGKVKPIYFHTQ >2760 bp ATGGAAGTGCAGTTAGGGCTGGGAAGGGTCTACCCTCGGCCGCCGTCCAAGACCTACCGA GGAGCTTTCCAGAATCTGTTCCAGAGCGTGCGCGAAGTGATCCAGAACCCGGGCCCCAGG CACCCAGAGGCCGCGAGCGCAGCACCTCCCGGCGCCAGTTTGCTGCTGCTGCAGCAGCAG CAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAAGAGACT AGCCCCAGGCAGCAGCAGCAGCAGCAGGGTGAGGATGGTTCTCCCCAAGCCCATCGTAGA GGCCCCACAGGCTACCTGGTCCTGGATGAGGAACAGCAACCTTCACAGCCGCAGTCGGCC CTGGAGTGCCACCCCGAGAGAGGTTGCGTCCCAGAGCCTGGAGCCGCCGTGGCCGCCAGC AAGGGGCTGCCGCAGCAGCTGCCAGCACCTCCGGACGAGGATGACTCAGCTGCCCCATCC ACGTTGTCCCTGCTGGGCCCCACTTTCCCCGGCTTAAGCAGCTGCTCCGCTGACCTTAAA GACATCCTGAGCGAGGCCAGCACCATGCAACTCCTTCAGCAACAGCAGCAGGAAGCAGTA TCCGAAGGCAGCAGCAGCGGGAGAGCGAGGGAGGCCTCGGGGGCTCCCACTTCCTCCAAG GACAATTACTTAGGGGGCACTTCGACCATTTCTGACAACGCCAAGGAGTTGTGTAAGGCA GTGTCGGTGTCCATGGGCCTGGGTGTGGAGGCGTTGGAGCATCTGAGTCCAGGGGAACAG CTTCGGGGGGATTGCATGTACGCCCCACTTTTGGGAGTTCCACCCGCTGTGCGTCCCACT CCTTGTGCCCCATTGGCCGAATGCAAAGGTTCTCTGCTAGACGACAGCGCAGGCAAGAGC ACTGAAGATACTGCTGAGTATTCCCCTTTCAAGGGAGGTTACACCAAAGGGCTAGAAGGC GAGAGCCTAGGCTGCTCTGGCAGCGCTGCAGCAGGGAGCTCCGGGACACTTGAACTGCCG TCTACCCTGTCTCTCTACAAGTCCGGAGCACTGGACGAGGCAGCTGCGTACCAGAGTCGC GACTACTACAACTTTCCACTGGCTCTGGCCGGACCGCCGCCCCCTCCGCCGCCTCCCCAT CCCCACGCTCGCATCAAGCTGGAGAACCCGCTGGACTACGGCAGCGCCTGGGCGGCTGCG GCGGCGCAGTGCCGCTATGGGGACCTGGCGAGCCTGCATGGCGCGGGTGCAGCGGGACCC GGTTCTGGGTCACCCTCAGCCGCCGCTTCCTCATCCTGGCACACTCTCTTCACAGCCGAA GAAGGCCAGTTGTATGGACCGTGTGGTGGTGGTGGGGGTGGTGGCGGCGGCGGCGGCGGC GGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGAGGCGGGAGCTGTAGCCCCCTAC GGCTACACTCGGCCCCCTCAGGGGCTGGCGGGCCAGGAAAGCGACTTCACCGCACCTGAT GTGTGGTACCCTGGCGGCATGGTGAGCAGAGTGCCCTATCCCAGTCCCACTTGTGTCAAA AGCGAAATGGGCCCCTGGATGGATAGCTACTCCGGACCTTACGGGGACATGCGTTTGGAG ACTGCCAGGGACCATGTTTTGCCCATTGACTATTACTTTCCACCCCAGAAGACCTGCCTG ATCTGTGGAGATGAAGCTTCTGGGTGTCACTATGGAGCTCTCACATGTGGAAGCTGCAAG GTCTTCTTCAAAAGAGCCGCTGAAGGGAAACAGAAGTACCTGTGCGCCAGCAGAAATGAT TGCACTATTGATAAATTCCGAAGGAAAAATTGTCCATCTTGTCGTCTTCGGAAATGTTAT GAAGCAGGGATGACTCTGGGAGCCCGGAAGCTGAAGAAACTTGGTAATCTGAAACTACAG GAGGAAGGAGAGGCTTCCAGCACCACCAGCCCCACTGAGGAGACAACCCAGAAGCTGACA GTGTCACACATTGAAGGCTATGAATGTCAGCCCATCTTTCTGAATGTCCTGGAAGCCATT GAGCCAGGTGTAGTGTGTGCTGGACACGACAACAACCAGCCCGACTCCTTTGCAGCCTTG CTCTCTAGCCTCAATGAACTGGGAGAGAGACAGCTTGTACACGTGGTCAAGTGGGCCAAG GCCTTGCCTGGCTTCCGCAACTTACACGTGGACGACCAGATGGCTGTCATTCAGTACTCC TGGATGGGGCTCATGGTGTTTGCCATGGGCTGGCGATCCTTCACCAATGTCAACTCCAGG ATGCTCTACTTCGCCCCTGATCTGGTTTTCAATGAGTACCGCATGCACAAGTCCCGGATG TACAGCCAGTGTGTCCGAATGAGGCACCTCTCTCAAGAGTTTGGATGGCTCCAAATCACC CCCCAGGAATTCCTGTGCATGAAAGCACTGCTACTCTTCAGCATTATTCCAGTGGATGGG CTGAAAAATCAAAAATTCTTTGATGAACTTCGAATGAACTACATCAAGGAACTCGATCGT ATCATTGCATGCAAAAGAAAAAATCCCACATCCTGCTCAAGACGCTTCTACCAGCTCACC AAGCTCCTGGACTCCGTGCAGCCTATTGCGAGAGAGCTGCATCAGTTCACTTTTGACCTG CTAATCAAGTCACACATGGTGAGCGTGGACTTTCCGGAAATGATGGCAGAGATCATCTCT GTGCAAGTGCCCAAGATCCTTTCTGGGAAAGTCAAGCCCATCTATTTCCACACCCAGTGA PF00104 Hormone_recep PF00105 zf-C4 PF02166 Androgen_recep component membrane-bound organelle component intracellular membrane-bound organelle component nucleus component organelle function signal transducer activity function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function steroid binding function ligand-dependent nuclear receptor activity function androgen receptor activity function DNA binding function binding process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process "
drug:(2r,3r,4r,5r)-3,4-Dihydroxy-N,N'-Bis[(1s,2r)-2-Hydroxy-2,3-Dihydro-1h-Inden-1-Yl]-2,5-Bis(2-Phenylethyl)Hexanediamide	" experimental This compound belongs to the n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. N-acyl Amines Organic Compounds Lipids Fatty Amides N-acyl Amines Indanes Benzene and Substituted Derivatives Secondary Carboxylic Acid Amides 1,2-Diols Secondary Alcohols Carboxylic Acids Enolates Polyamines indane benzene 1,2-diol secondary alcohol secondary carboxylic acid amide carboxamide group carboxylic acid derivative polyamine enolate carboxylic acid amine alcohol organonitrogen compound logP 3.31 ALOGPS logS -5 ALOGPS Water Solubility 6.21e-03 g/l ALOGPS logP 4.69 ChemAxon IUPAC Name (2S,3R,4R,5S)-3,4-dihydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide ChemAxon Traditional IUPAC Name (2S,3R,4R,5S)-3,4-dihydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide ChemAxon Molecular Weight 648.7872 ChemAxon Monoisotopic Weight 648.31993715 ChemAxon SMILES O[C@@H]([C@H](O)[C@H](CCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)[C@H](CCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12 ChemAxon Molecular Formula C40H44N2O6 ChemAxon InChI InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33+,34+,35+,36+,37+,38+/m0/s1 ChemAxon InChIKey InChIKey=GQKBYZPVKVXMJL-UGHBPTLLSA-N ChemAxon Polar Surface Area (PSA) 139.12 ChemAxon Refractivity 183.75 ChemAxon Polarizability 71.67 ChemAxon Rotatable Bond Count 13 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 12.66 ChemAxon pKa (strongest basic) -0.75 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 6 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936462 PubChem Substance 46507613 BindingDB 585 PDB BLL BE0002050 Gag-Pol polyprotein HIV-1 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Gag-Pol polyprotein Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.11 163290.0 HIV-1 GenBank Gene Database M15654 GenBank Protein Database 326388 UniProtKB P03366 UniProt Accession POL_HV1B1 CA Capsid protein p24 EC 2.7.7.49 EC 2.7.7.7 EC 3.1.26.4 EC 3.4.23.16 IN] Integrase MA NC Nucleocapsid protein p7 p15 p51 RT p6-pol p6* p66 RT PR Pr160Gag-Pol[Contains: Matrix protein p17 Protease Retropepsin Reverse transcriptase/ribonuclease H Spacer peptide p2 TF Transframe peptide >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNTATIMMQRGNFRNQRKMVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGR DNNSPSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPG RWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVF AIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLD EDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIY QYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTV QPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAEL ELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAH TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPP LVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQA IYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKG IGGNEQVDKLVSAGIRKILFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCD KCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFL LKLAGRWPVKTIHTDNGSNFTSATVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKI IGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQ NFRVYYRDSRNPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCV ASRQDED >1539 bp ATGGGTGCGAGAGCGTCAGTATTAAGCGGGGGAGAATTAGATCGATGGGAAAAAATTCGG TTAAGGCCAGGGGGAAAGAAAAAATATAAATTAAAACATATAGTATGGGCAAGCAGGGAG CTAGAACGATTCGCAGTTAATCCTGGCCTGTTAGAAACATCAGAAGGCTGTAGACAAATA CTGGGACAGCTACAACCATCCCTTCAGACAGGATCAGAAGAACTTAGATCATTATATAAT ACAGTAGCAACCCTCTATTGTGTGCATCAAAGGATAGAGATAAAAGACACCAAGGAAGCT TTAGACAAGATAGAGGAAGAGCAAAACAAAAGTAAGAAAAAAGCACAGCAAGCAGCAGCT GACACAGGACACAGCAGTCAGGTCAGCCAAAATTACCCTATAGTGCAGAACATCCAGGGG CAAATGGTACATCAGGCCATATCACCTAGAACTTTAAATGCATGGGTAAAAGTAGTAGAA GAGAAGGCTTTCAGCCCAGAAGTAATACCCATGTTTTCAGCATTATCAGAAGGAGCCACC CCACAAGATTTAAACACCATGCTAAACACAGTGGGGGGACATCAAGCAGCCATGCAAATG TTAAAAGAGACCATCAATGAGGAAGCTGCAGAATGGGATAGAGTACATCCAGTGCATGCA GGGCCTATTGCACCAGGCCAGATGAGAGAACCAAGGGGAAGTGACATAGCAGGAACTACT AGTACCCTTCAGGAACAAATAGGATGGATGACAAATAATCCACCTATCCCAGTAGGAGAA ATTTATAAAAGATGGATAATCCTGGGATTAAATAAAATAGTAAGAATGTATAGCCCTACC AGCATTCTGGACATAAGACAAGGACCAAAAGAACCTTTTAGAGACTATGTAGACCGGTTC TATAAAACTCTAAGAGCCGAGCAAGCTTCACAGGAGGTAAAAAATTGGATGACAGAAACC TTGTTGGTCCAAAATGCGAACCCAGATTGTAAGACTATTTTAAAAGCATTGGGACCAGCG GCTACACTAGAAGAAATGATGACAGCATGTCAGGGAGTAGGAGGACCCGGCCATAAGGCA AGAGTTTTGGCTGAAGCAATGAGCCAAGTAACAAATACAGCTACCATAATGATGCAGAGA GGCAATTTTAGGAACCAAAGAAAGATGGTTAAGTGTTTCAATTGTGGCAAAGAAGGGCAC ACAGCCAGAAATTGCAGGGCCCCTAGGAAAAAGGGCTGTTGGAAATGTGGAAAGGAAGGA CACCAAATGAAAGATTGTACTGAGAGACAGGCTAATTTTTTAGGGAAGATCTGGCCTTCC TACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAGACCAGAGCCAACAGCCCCACCATTT CTTCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTCTGGGGTAGAG ACAACAACTCCCCCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCC CTCAGATCACTCTTTGGCAACGACCCCTCGTCACAATAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "
drug:(2r,3r,4s,5r)-2-Acetamido-3,4-Dihydroxy-5-Hydroxymethyl-Piperidinium	" experimental This compound belongs to the aminopiperidines. Aminopiperidines Organic Compounds Heterocyclic Compounds Piperidines Aminopiperidines Secondary Carboxylic Acid Amides Secondary Alcohols 1,2-Diols Primary Alcohols Enolates Dialkylamines Carboxylic Acids Polyamines secondary alcohol 1,2-diol secondary carboxylic acid amide carboxamide group secondary amine secondary aliphatic amine polyamine enolate carboxylic acid carboxylic acid derivative primary alcohol amine alcohol organonitrogen compound logP -1.7 ALOGPS logS -0.56 ALOGPS Water Solubility 5.61e+01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide ChemAxon Traditional IUPAC Name N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide ChemAxon Molecular Weight 204.2236 ChemAxon Monoisotopic Weight 204.11100701 ChemAxon SMILES CC(=O)N[C@@H]1NC[C@@H](CO)[C@H](O)[C@H]1O ChemAxon Molecular Formula C8H16N2O4 ChemAxon InChI InChI=1S/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6-,7+,8-/m0/s1 ChemAxon InChIKey InChIKey=IWVRQJNSUOIUFV-HSNKUXOKSA-N ChemAxon Polar Surface Area (PSA) 101.82 ChemAxon Refractivity 47.63 ChemAxon Polarizability 20.65 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.39 ChemAxon pKa (strongest basic) 7.25 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936809 PubChem Substance 46508888 PDB IFG BE0001153 Beta-hexosaminidase subunit beta Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-hexosaminidase subunit beta Carbohydrate transport and metabolism Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues HEXB 5q13 Lysosome None 6.75 63112.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4879 GenAtlas HEXB GeneCards HEXB GenBank Gene Database M13519 GenBank Protein Database 179462 UniProtKB P07686 UniProt Accession HEXB_HUMAN Beta-hexosaminidase beta chain precursor Beta-N-acetylhexosaminidase Cervical cancer proto-oncogene 7 EC 3.2.1.52 HCC-7 Hexosaminidase B N-acetyl-beta- glucosaminidase >Beta-hexosaminidase beta chain precursor MELCGLGLPRPPMLLALLLATLLAAMLALLTQVALVVQVAEAARAPSVSAKPGPALWPLP LSVKMTPNLLHLAPENFYISHSPNSTAGPSCTLLEEAFRRYHGYIFGFYKWHHEPAEFQA KTQVQQLLVSITLQSECDAFPNISSDESYTLLVKEPVAVLKANRVWGALRGLETFSQLVY QDSYGTFTINESTIIDSPRFSHRGILIDTSRHYLPVKIILKTLDAMAFNKFNVLHWHIVD DQSFPYQSITFPELSNKGSYSLSHVYTPNDVRMVIEYARLRGIRVLPEFDTPGHTLSWGK GQKDLLTPCYSRQNKLDSFGPINPTLNTTYSFLTTFFKEISEVFPDQFIHLGGDEVEFKC WESNPKIQDFMRQKGFGTDFKKLESFYIQKVLDIIATINKGSIVWQEVFDDKAKLAPGTI VEVWKDSAYPEELSRVTASGFPVILSAPWYLDLISYGQDWRKYYKVEPLDFGGTQKQKQL FIGGEACLWGEYVDATNLTPRLWPRASAVGERLWSSKDVRDMDDAYDRLTRHRCRMVERG IAAQPLYAGYCNHENM >1719 bp GTCCCGAGGCTCCGGCTCGGCAGACCGGGCGGAAAGCAGCCGAGCGGCCATGGAGCTGTG CGGGCTGGGGCTGCCCCGGCCGCCCATGCTGCTGGCGCTGCTGTTGGCGACATGCTGGCG GCGATGTTGGCGCTGCTGACTCAGGTGGCGCTGGTGGTGCAGGTGGCGGAGGCGGCTCGG GCCCCGAGCGTCTCGGCCAAGCCGGGGCCGGCGCTGTGGCCCCTGCCGCTCTCGGTGAAG ATGACCCCGAACCTGCTGCATCTCGCCCCGGAGAACTTCTACATCAGCCACAGCCCCAAT TCCACGGCGGGCCCCTCCTGCACCCTGCTGGAGGAAGCGTTTCGACGATATCATGGCTAT ATTTTTGGTTTCTACAAGTGGCATCATGAACCTGCTGAATTCCAGGCTAAAACCCAGGTT CAGCAACTTCTTGTCTCAATCACCCTTCAGTCAGAGTGTGATGCTTTCCCCAACATATCT TCAGATGAGTCTTATACTTTACTTGTGAAAGAACCAGTGGCTGTCCTTAAGGCCAACAGA GTTTGGGGAGCATTACGAGGTTTAGAGACCTTTAGCCAGTTAGTTTATCAAGATTCTTAT GGAACTTTCACCATCAATGAATCCACCATTATTGATTCTCCAAGGTTTTCTCACAGAGGA ATTTTGATTGATACATCCAGACATTATCTGCCAGTTAAGATTATTCTTAAAACTCTGGAT GCCATGGCTTTTAATAAGTTTAATGTTCTTCACTGGCACATAGTTGATGACCAGTCTTTC CCATATCAGAGCATCACTTTTCCTGAGTTAAGCAATAAAGGAAGCTATTCTTTGTCTCAT GTTTATACACCAAATGATGTCCGTATGGTGATTGAATATGCCAGATTACGAGGAATTCGA GTCCTGCCAGAATTTGATACCCCTGGGCATACACTATCTTGGGGAAAAGGTCAGAAAGAC CTCCTGACTCCATGTTACAGTAGACAAAACAAGTTGGACTCTTTTGGACCTATAAACCCT ACTCTGAATACAACATACAGCTTCCTTACTACATTTTTCAAAGAAATTAGTGAGGTGTTT CCAGATCAATTCATTCATTTGGGAGGAGATGAAGTGGAATTTAAATGTTGGGAATCAAAT CCAAAAATTCAAGATTTCATGAGGCAAAAAGGCTTTGGCACAGATTTTAAGAAACTAGAA TCTTTCTACATTCAAAAGGTTTTGGATATTATTGCAACCATAAACAAGGGATCCATTGTC TGGCAGGAGGTTTTTGATGATAAAGCAAAGCTTGCGCCGGGCACAATAGTTGAAGTATGG AAAGACAGCGCATATCCTGAGGAACTCAGTAGAGTCACAGCATCTGGCTTCCCTGTAATC CTTTCTGCTCCTTGGTACTTAGATTTGATTAGCTATGGACAAGATTGGAGGAAATACTAT AAAGTGGAACCTCTTGATTTTGGCGGTACTCAGAAACAGAAACAACTTTTCATTGGTGGA GAAGCTTGTCTATGGGGAGAATATGTGGATGCAACTAACCTCACTCCAAGATTATGGCCT CGGGCAAGTGCTGTTGGTGAGAGACTCTGGAGTTCCAAAGATGTCAGAGATATGGATGAC GCCTATGACAGACTGACAAGGCACCGCTGCAGGATGGTCGAACGTGGAATAGCTGCACAA CCTCTTTATGCTGGATATTGTAACCATGAGAACATGTAA PF00728 Glyco_hydro_20 PF02838 Glyco_hydro_20b function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function hexosaminidase activity function beta-N-acetylhexosaminidase activity function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0003196 Calcium-activated potassium channel subunit beta-2 Human unknown Calcium-activated potassium channel subunit beta-2 Involved in calcium-activated potassium channel activity Regulatory subunit of the calcium activated potassium KCNMA1 (maxiK) channel. Modulates the calcium sensitivity and gating kinetics of KCNMA1, thereby contributing to KCNMA1 channel diversity. Acts as a negative regulator that confers rapid and complete inactivation of KCNMA1 channel complex. May participate in KCNMA1 inactivation in chromaffin cells of the adrenal gland or in hippocampal CA1 neurons KCNMB2 3q26.2-q27.1 Membrane 47-67 195-215 8.47 27130.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6286 GenAtlas KCNMB2 GenBank Gene Database AF099137 UniProtKB Q9Y691 UniProt Accession KCMB2_HUMAN BK channel subunit beta 2 BKbeta2 Calcium-activated potassium channel, subfamily M subunit beta 2 Charybdotoxin receptor subunit beta 2 Hbeta2 Hbeta3 K(VCA)beta 2 Maxi K channel subunit beta 2 Slo-beta 2 >Calcium-activated potassium channel subunit beta 2 MFIWTSGRTSSSYRHDEKRNIYQKIRDHDLLDKRKTVTALKAGEDRAILLGLAMMVCSIM MYFLLGITLLRSYMQSVWTEESQCTLLNASITETFNCSFSCGPDCWKLSQYPCLQVYVNL TSSGEKLLLYHTEETIKINQKCSYIPKCGKNFEESMSLVNVVMENFRKYQHFSCYSDPEG NQKSVILTKLYSSNVLFHSLFWPTCMMAGGVAIVAMVKLTQYLSLLCERIQRINR >708 bp ATGTTTATATGGACCAGTGGCCGGACCTCTTCATCTTATAGACATGATGAAAAAAGAAAT ATTTACCAGAAAATCAGGGACCATGACCTCCTGGACAAAAGGAAAACAGTCACAGCACTG AAGGCAGGAGAGGACCGAGCTATTCTCCTGGGACTGGCTATGATGGTGTGCTCCATCATG ATGTATTTTCTGCTGGGAATCACACTCCTGCGCTCATACATGCAGAGCGTGTGGACCGAA GAGTCTCAATGCACCTTGCTGAATGCGTCCATCACGGAAACATTTAACTGCTCCTTCAGC TGTGGTCCAGACTGCTGGAAACTTTCTCAGTACCCCTGCCTCCAGGTGTACGTTAACCTG ACTTCTTCCGGGGAAAAGCTCCTCCTCTACCACACAGAAGAGACAATAAAAATCAATCAG AAGTGCTCCTATATACCTAAATGTGGAAAAAATTTTGAAGAATCCATGTCCCTGGTGAAT GTTGTCATGGAAAACTTCAGGAAGTATCAACACTTCTCCTGCTATTCTGACCCAGAAGGA AACCAGAAGAGTGTTATCCTAACCAAACTCTACAGTTCCAACGTGCTGTTCCATTCACTC TTCTGGCCAACCTGTATGATGGCTGGGGGTGTGGCAATTGTTGCCATGGTGAAACTTACA CAGTACCTCTCCCTACTATGTGAGAGGATCCAACGGATCAATAGATAA PF03185 CaKB PF09303 KcnmB2_inactiv component cell component membrane function transporter activity function potassium channel activity function calcium-activated potassium channel activity function ion transporter activity function ion channel activity function cation channel activity process potassium ion transport process transport process ion transport process cation transport process monovalent inorganic cation transport process physiological process process cellular physiological process "
drug:(2r,4s)-2-Methyl-2,3,3,4-Tetrahydroxytetrahydrofuran	" experimental This compound belongs to the oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms. Oxolanes Organic Compounds Heterocyclic Compounds Oxolanes Tetrahydrofurans Polyols Secondary Alcohols Hemiacetals Polyamines Carbonyl Hydrates hemiacetal polyol secondary alcohol ether carbonyl hydrate polyamine alcohol logP -2 ALOGPS logS 0.71 ALOGPS Water Solubility 7.66e+02 g/l ALOGPS logP -1.6 ChemAxon IUPAC Name (2S,4R)-2-methyloxolane-2,3,3,4-tetrol ChemAxon Traditional IUPAC Name (2S,4R)-2-methyloxolane-2,3,3,4-tetrol ChemAxon Molecular Weight 150.1299 ChemAxon Monoisotopic Weight 150.05282343 ChemAxon SMILES C[C@]1(O)OC[C@@H](O)C1(O)O ChemAxon Molecular Formula C5H10O5 ChemAxon InChI InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m1/s1 ChemAxon InChIKey InChIKey=BVIYGXUQVXBHQS-DMTCNVIQSA-N ChemAxon Polar Surface Area (PSA) 90.15 ChemAxon Refractivity 30.49 ChemAxon Polarizability 13.34 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.16 ChemAxon pKa (strongest basic) -4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936952 PubChem Substance 46505649 PDB PAV BE0003287 Autoinducer 2-binding protein LsrB Salmonella typhi unknown Autoinducer 2-binding protein LsrB Carbohydrate transport and metabolism lsrB None 6.95 36788.0 Salmonella typhi GenBank Gene Database AL627279 UniProtKB Q8Z2X8 UniProt Accession LSRB_SALTI >Putative ABC transport protein, solute-binding component MARHSIKMIALLTAFGLASAVMTVQAAERIAFIPKLVGVGFFTSGGNGAQEAGKALGIDV TYDGPTEPSVSGQVQLVNNFVNQGYDAIIVSAVSPDGLCPALKRAMQRGVKILTWDSDTK PECRSYYINQGTPKQLGSMLVEMAAHQVDKEKAKVAFFYSSPTVTDQNQWVKEAKAKISQ EHPGWEIVTTQFGYNDATKSLQTAEGIIKAYPDLDAIIAPDANALPAAAQAAENLKRNNL AIVGFSTPNVMRPYVQRGTVKEFGLWDVVQQGKISVYVANALLKNMPMNVGDSLDIPGIG KVTVSPNSEQGYHYEAKGNGIVLLPERVIFNKDNIDKYDF >1023 bp TCAGAAATCATATTTGTCGATATTGTCTTTGTTGAAAATGACACGCTCTGGCAATAACAC AATGCCGTTACCTTTTGCCTCATAGTGATATCCCTGCTCACTATTAGGTGAAACGGTGAC TTTGCCGATGCCGGGAATATCCAGTGAATCACCGACATTCATTGGCATATTTTTCAGCAA CGCGTTGGCGACATATACGGAAATTTTTCCCTGTTGGACGACATCCCACAGGCCAAACTC TTTAACAGTGCCGCGCTGAACATAAGGGCGCATTACATTCGGCGTACTAAAACCAACAAT CGCGAGATTATTACGTTTAAGGTTCTCCGCCGCCTGTGCCGCAGCAGGTAAAGCGTTAGC GTCAGGCGCGATGATGGCATCCAGATCGGGATACGCTTTGATGATACCTTCCGCCGTCTG GAGCGATTTCGTGGCATCGTTATAGCCAAACTGGGTAGTGACTATCTCCCACCCTGGATG TTCCTGGCTAATTTTGGCTTTAGCTTCTTTTACCCACTGGTTCTGGTCGGTCACCGTTGG GCTGGAATAGAAGAAAGCGACTTTCGCTTTCTCTTTGTCCACCTGATGAGCGGCCATCTC TACCAGCATGCTGCCGAGCTGTTTTGGCGTCCCTTGATTGATATAGTAAGAACGGCACTC CGGCTTGGTATCGGAATCCCAGGTTAATATTTTCACGCCTCTTTGCATTGCCCGCTTCAA CGCCGGGCACAGGCCATCAGGCGAAACGGCAGAAACGATAATGGCGTCATACCCCTGATT GACAAAGTTATTCACCAGTTGAACCTGGCCTGAGACGCTGGGCTCTGTAGGGCCATCGTA AGTTACGTCAATGCCCAGCGCTTTTCCCGCTTCCTGCGCGCCATTGCCGCCGCTGGTAAA AAAGCCCACGCCAACCAGTTTGGGAATAAAAGCAATCCGCTCTGCCGCCTGCACGGTCAT TACCGCAGATGCCAGACCAAACGCAGTGAGTAAGGCGATCATTTTAATGCTGTGTCTTGC CAT "
drug:(2s)-2,8-Diaminooctanoic Acid	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enolates Polyamines Carboxylic Acids Monoalkylamines carboxylic acid enolate polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -2.3 ALOGPS logS -1.2 ALOGPS Water Solubility 1.10e+01 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name (2S)-2,8-diaminooctanoic acid ChemAxon Traditional IUPAC Name (2S)-2,8-diaminooctanoic acid ChemAxon Molecular Weight 174.2407 ChemAxon Monoisotopic Weight 174.13682783 ChemAxon SMILES NCCCCCC[C@H](N)C(O)=O ChemAxon Molecular Formula C8H18N2O2 ChemAxon InChI InChI=1S/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/t7-/m0/s1 ChemAxon InChIKey InChIKey=KMPBBRFCAYFTMR-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 89.34 ChemAxon Refractivity 47.01 ChemAxon Polarizability 20.19 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.84 ChemAxon pKa (strongest basic) 10.29 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936985 PubChem Substance 46507117 PDB HHK "
drug:(2s)-2-Amino-4-(Methylsulfanyl)-1-Pyridin-2-Ylbutane-1,1-Diol	" experimental This compound belongs to the pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Pyridines and Derivatives Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Thioethers Carbonyl Hydrates Polyamines Monoalkylamines carbonyl hydrate polyamine thioether amine primary amine primary aliphatic amine organonitrogen compound logP -0.1 ALOGPS logS -1.4 ALOGPS Water Solubility 9.28e+00 g/l ALOGPS logP 0.2 ChemAxon IUPAC Name (2S)-2-amino-4-(methylsulfanyl)-1-(pyridin-2-yl)butane-1,1-diol ChemAxon Traditional IUPAC Name (2S)-2-amino-4-(methylsulfanyl)-1-(pyridin-2-yl)butane-1,1-diol ChemAxon Molecular Weight 228.311 ChemAxon Monoisotopic Weight 228.093248456 ChemAxon SMILES [H][C@](N)(CCSC)C(O)(O)C1=CC=CC=N1 ChemAxon Molecular Formula C10H16N2O2S ChemAxon InChI InChI=1S/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1 ChemAxon InChIKey InChIKey=JPZQHIBHGCCNKS-QMMMGPOBSA-N ChemAxon Polar Surface Area (PSA) 79.37 ChemAxon Refractivity 60.94 ChemAxon Polarizability 23.87 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 10.24 ChemAxon pKa (strongest basic) 8.39 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 448220 PubChem Substance 46508857 ChemSpider 395093 PDB M2C BE0001319 Methionine aminopeptidase Staphylococcus aureus (strain MW2) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Methionine aminopeptidase Translation, ribosomal structure and biogenesis Removes the amino-terminal methionine from nascent proteins map Cytoplasmic None 4.94 27503.0 Staphylococcus aureus (strain MW2) GenBank Gene Database BA000033 GenBank Protein Database 21204998 UniProtKB P0A079 UniProt Accession MAP1_STAAW EC 3.4.11.18 MAP Peptidase M >Methionine aminopeptidase MIVKTEEELQALKEIGYICAKVRNTMQAATKPGITTKELDNIAKELFEEYGAISAPIHDE NFPGQTCISVNEEVAHGIPSKRVIREGDLVNIDVSALKNGYYADTGISFVVGESDDPMKQ KVCDVATMAFENAIAKVKPGTKLSNIGKAVHNTARQNDLKVIKNLTGHGVGLSLHEAPAH VLNYFDPKDKTLLTEGMVLAIEPFISSNASFVTEGKNEWAFETSDKSFVAQIEHTVIVTK DGPILTTKIEEE >759 bp CTATTCTTCTTCAATTTTTGTCGTTAAAATCGGACCATCCTTAGTCACGATAACCGTATG CTCAATTTGAGCAACAAAACTTTTATCGCTCGTTTCAAAAGCCCATTCATTTTTACCTTC TGTAACAAATGATGCATTTGATGAGATAAACGGTTCAATAGCTAATACCATACCTTCAGT TAATAATGTTTTGTCTTTTGGATCAAAGTAATTAAGTACATGTGCTGGTGCTTCATGTAA TGATAAACCAACACCATGACCTGTTAAGTTTTTAATGACTTTCAAATCATTTTGTCTAGC TGTATTATGCACCGCTTTACCAATGTTACTTAACTTAGTACCCGGTTTTACTTTTGCAAT TGCATTCTCAAATGCCATCGTTGCTACGTCACATACTTTTTGTTTCATTGGATCATCTGA TTCTCCAACGACAAATGAAATGCCTGTATCTGCATAATAGCCATTCTTCAAAGCCGATAC ATCAATATTTACTAAATCTCCTTCACGAATGACACGCTTACTTGGAATCCCATGTGCCAC CTCTTCATTGACACTAATACACGTTTGACCAGGAAAATTTTCATCATGAATTGGCGCAGA AATAGCACCGTATTCTTCAAATAACTCTTTCGCAATATTATCAAGCTCTTTCGTAGTGAT ACCTGGTTTGGTTGCAGCTTGCATTGTATTGCGCACTTTAGCGCATATGTATCCAATTTC TTTTAACGCTTGTAATTCTTCTTCTGTTTTTACAATCAT PF00557 Peptidase_M24 function peptidase activity function metallopeptidase activity function exopeptidase activity function metalloexopeptidase activity function catalytic activity function aminopeptidase activity function methionyl aminopeptidase activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism BE0004187 Methionine aminopeptidase Staphylococcus aureus (strain Mu50 / ATCC 700699) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Methionine aminopeptidase Translation, ribosomal structure and biogenesis Removes the amino-terminal methionine from nascent proteins map Cytoplasmic None 4.94 27502.1 Staphylococcus aureus (strain Mu50 / ATCC 700699) GeneCards map GenBank Gene Database BA000017 GenBank Protein Database 14245768 UniProtKB P0A078 UniProt Accession MAP1_STAAM MAP Peptidase M >Methionine aminopeptidase MIVKTEEELQALKEIGYICAKVRNTMQAATKPGITTKELDNIAKELFEEYGAISAPIHDE NFPGQTCISVNEEVAHGIPSKRVIREGDLVNIDVSALKNGYYADTGISFVVGESDDPMKQ KVCDVATMAFENAIAKVKPGTKLSNIGKAVHNTARQNDLKVIKNLTGHGVGLSLHEAPAH VLNYFDPKDKTLLTEGMVLAIEPFISSNASFVTEGKNEWAFETSDKSFVAQIEHTVIVTK DGPILTTKIEEE >1362 bp ATGTCGGAAAAAGAAATTTGGGAAAAAGTGCTTGAAATTGCTCAAGAAAAATTATCAGCT GTAAGTTACTCAACTTTCCTAAAAGATACTGAGCTTTACACGATTAAAGATGGTGAAGCT ATCGTATTATCGAGTATTCCTTTTAATGCAAATTGGTTAAATCAACAATATGCTGAAATT ATCCAAGCAATCTTATTTGATGTTGTAGGCTATGAAGTTAAACCTCACTTTATTACTACT GAAGAATTAGCAAATTATAGTAATAATGAAACTGCTACTCCAAAAGAAACAACAAAACCT TCTACTGAAACAACTGAGGATAATCATGTGCTTGGTAGAGAGCAATTCAATGCCCATAAC ACATTTGACACTTTTGTAATCGGACCTGGTAACCGCTTTCCACATGCAGCAAGTTTAGCT GTAGCCGAAGCACCAGCCAAAGCGTACAATCCATTATTTATCTATGGAGGGGTTGGTTTA GGAAAAACCCATTTAATGCATGCCATTGGTCATCATGTTTTAGATAATAATCCAGATGCC AAAGTGATTTACACATCAAGTGAAAAATTCACAAATGAATTTATTAAATCAATTCGTGAT AACGAAGGTGAAGCTTTCAGAGAAAGATATCGTAATATCGACGTCTTATTAATCGATGAT ATTCAGTTCATACAAAATAAAGTACAAACACAAGAAGAATTTTTCTATACTTTTAATGAA TTGCATCAGAATAACAAGCAAATAGTTATTTCGAGTGATCGACCACCAAAGGAAATTGCA CAATTAGAAGACCGATTACGTTCACGCTTTGAATGGGGGCTAATTGTTGATATTACGCCA CCAGATTATGAAACTCGAATGGCAATTTTGCAGAAGAAAATTGAAGAAGAAAAATTAGAT ATTCCACCAGAAGCTTTAAATTATATAGCAAATCAAATTCAATCTAATATTCGTGAATTA GAAGGTGCATTAACACGTTTACTTGCATATTCACAATTATTAGGAAAACCAATTACAACT GAATTAACTGCTGAAGCTTTAAAAGATATCATTCAAGCACCAAAATCTAAAAAGATTACC ATCCAAGATATTCAAAAAATTGTAGGCCAGTACTATAATGTTAGGATTGAAGATTTCAGT GCAAAAAAACGTACAAAGTCAATTGCATATCCGCGTCAAATAGCTATGTACTTGTCTAGA GAGCTTACAGATTTCTCATTACCTAAAATTGGTGAAGAATTTGGTGGGCGTGATCATACG ACCGTCATTCATGCTCATGAAAAAATATCTAAAGATTTAAAAGAAGATCCTATTTTTAAA CAAGAAGTAGAGAATCTTGAAAAAGAAATAAGAAATGTATAA PF00557 Peptidase_M24 function methionyl aminopeptidase activity function hydrolase activity function peptidase activity function metallopeptidase activity function exopeptidase activity function metalloexopeptidase activity function catalytic activity function aminopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid	" experimental This compound belongs to the hippuric acid derivatives. These are compounds containing an hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. Hippuric Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzamides N-acyl-alpha Amino Acids Phenylpropanoic Acids Amphetamines and Derivatives Benzoyl Derivatives Dichlorobenzenes Aryl Chlorides Tertiary Carboxylic Acid Amides Tertiary Amines Enolates Carboxylic Acids Polyamines Organofluorides Organochlorides Alkyl Fluorides 3-phenylpropanoic-acid alpha-amino acid or derivative amphetamine or derivative 1,3-dichlorobenzene benzoyl chlorobenzene aryl halide aryl chloride tertiary carboxylic acid amide tertiary amine carboxamide group polyamine enolate carboxylic acid carboxylic acid derivative organochloride organohalogen organofluoride amine organonitrogen compound alkyl halide alkyl fluoride logP 5.52 ALOGPS logS -6.1 ALOGPS Water Solubility 3.79e-04 g/l ALOGPS logP 6.78 ChemAxon IUPAC Name (2R)-2-[1-(2,4-dichlorophenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}formamido]-3-phenylpropanoic acid ChemAxon Traditional IUPAC Name (2R)-2-[1-(2,4-dichlorophenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}formamido]-3-phenylpropanoic acid ChemAxon Molecular Weight 496.306 ChemAxon Monoisotopic Weight 495.061583476 ChemAxon SMILES OC(=O)[C@@H](CC1=CC=CC=C1)N(CC1=CC=CC(=C1)C(F)(F)F)C(=O)C1=CC=C(Cl)C=C1Cl ChemAxon Molecular Formula C24H18Cl2F3NO3 ChemAxon InChI InChI=1S/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/t21-/m1/s1 ChemAxon InChIKey InChIKey=LAJJKGIZTCCOHY-OAQYLSRUSA-N ChemAxon Polar Surface Area (PSA) 57.61 ChemAxon Refractivity 120.32 ChemAxon Polarizability 44.14 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.59 ChemAxon pKa (strongest basic) -1.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 17753763 PubChem Substance 46506684 PDB 153 BE0001478 Genome polyprotein HCV # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Genome polyprotein Involved in structural molecule activity NS5B is a RNA-dependent RNA polymerase that plays an essential role in the virus replication Core protein p21:Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass membrane protein 169-189 359-379 726-746 758-778 783-803 814-834 882-902 929-949 1658-1678 1806-1826 1829-1849 1851-1871 1882-1902 2990-3010 8.14 327196.0 HCV GenBank Gene Database M58335 GenBank Protein Database 329771 UniProtKB P26663 UniProt Accession POLG_HCVBK Capsid protein C Core protein p19 EC 2.7.7.48 EC 3.4.21.98 EC 3.4.22.- EC 3.6.1.- EC 3.6.1.15 Envelope glycoprotein E1 Envelope glycoprotein E2 Genome polyprotein [Contains: Core protein p21 gp32 gp35 gp68 gp70 Hepacivirin Non-structural protein 4A Non-structural protein 4B Non-structural protein 5A NS1 NS3P NS4A NS4B NS5A NS5B p21 p23 p27 p56 p68] p7 p70 p8 Protease NS2-3 RNA-directed RNA polymerase Serine protease/NTPase/helicase NS3 >Genome polyprotein [Contains: Core protein p21 MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRAPRKTSERSQPRG RRQPIPKARRPEGRTWAQPGYPWPLYGNEGLGWAGWLLSPRGSRPSWGPTDPRRRSRNLG KVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLA LLSCLTTPASAYEVHNVSGIYHVTNDCSNASIVYEAADLIMHTPGCVPCVREGNSSRCWV ALTPTLAARNVTIPTTTIRRHVDLLVGAAAFCSAMYVGDLCGSVFLVSQLFTFSPRRHVT LQDCNCSIYPGHVSGHRMAWDMMMNWSPTTALVVSQLLRIPQAVVDMVAGAHWGVLAGLA YYSMAGNWAKVLIVMLLFAGVDGDTHVTGGAQAKTTNRLVSMFASGPSQKIQLINTNGSW HINRTALNCNDSLQTGFLAALFYTHSFNSSGCPERMAQCRTIDKFDQGWGPITYAESSRS DQRPYCWHYPPPQCTIVPASEVCGPVYCFTPSPVVVGTTDRFGVPTYRWGENETDVLLLN NTRPPQGNWFGCTWMNSTGFTKTCGGPPCNIGGVGNNTLTCPTDCFRKHPEATYTKCGSG PWLTPRCMVDYPYRLWHYPCTVNFTIFKVRMYVGGVEHRLNAACNWTRGERCDLEDRDRP ELSPLLLSTTEWQVLPCSFTTLPALSTGLIHLHQNIVDVQYLYGIGSAVVSFAIKWEYVL LLFLLLADARVCACLWMMLLIAQAEAALENLVVLNSASVAGAHGILSFLVFFCAAWYIKG RLVPGATYALYGVWPLLLLLLALPPRAYAMDREMAASCGGAVFVGLVLLTLSPYYKVFLA RLIWWLQYFTTRAEADLHVWIPPLNARGGRDAIILLMCAVHPELIFDITKLLIAILGPLM VLQAGITRVPYFVRAQGLIHACMLVRKVAGGHYVQMAFMKLGALTGTYIYNHLTPLRDWP RAGLRDLAVAVEPVVFSDMETKIITWGADTAACGDIILGLPVSARRGKEILLGPADSLEG RGLRLLAPITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWT VYHGAGSKTLAAPKGPITQMYTNVDQDLVGWPKPPGARSLTPCTCGSSDLYLVTRHADVI PVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPFGHAVGIFRAAVCTRGVAKAVDFVPVES METTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAA TLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHS TDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAI PIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDAL MTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYR FVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWES VFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHG PTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTSTWVLVGGVLAALAAYCLTTGSV VIVGRIILSGRPAIVPDRELLYQEFDEMEECASHLPYIEQGMQLAEQFKQKALGLLQTAT KQAEAAAPVVESKWRALETFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTASITSP LTTQSTLLFNILGGWVAAQLAPPSAASAFVGAGIAGAAVGSIGLGKVLVDILAGYGAGVA GALVAFKVMSGEMPSTEDLVNLLPAILSPGALVVGVVCAAILRRHVGPGEGAVQWMNRLI AFASRGNHVSPTHYVPESDAAARVTQILSSLTITQLLKRLHQWINEDCSTPCSGSWLRDV WDWICTVLTDFKTWLQSKLLPQLPGVPFFSCQRGYKGVWRGDGIMQTTCPCGAQITGHVK NGSMRIVGPKTCSNTWHGTFPINAYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFH YVTGMTTDNVKCPCQVPAPEFFSEVDGVRLHRYAPACRPLLREEVTFQVGLNQYLVGSQL PCEPEPDVAVLTSMLTDPSHITAETAKRRLARGSPPSLASSSASQLSAPSLKATCTTHHV SPDADLIEANLLWRQEMGGNITRVESENKVVVLDSFDPLRAEEDEREVSVPAEILRKSKK FPAAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPIKAPPIPPPRRKRTVVLTESSV SSALAELATKTFGSSESSAVDSGTATALPDQASDDGDKGSDVESYSSMPPLEGEPGDPDL SDGSWSTVSEEASEDVVCCSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATT SRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKF GYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIV FPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDT RCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRA SGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTE AMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETAR HTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQ IIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATC GKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYHSLSRARPRWFMLCLLLLSV GVGIYLLPNR >9033 bp ATGAGCACGAATCCTAAACCTCAAAGAAAAACCAAACGTAACACCAACCGCCGCCCACAG GACGTCAAGTTCCCGGGCGGTGGTCAGATCGTTGGTGGAGTTTACCTGTTGCCGCGCAGG GGCCCCAGGTTGGGTGTGCGCGCGCCCAGGAAGACTTCCGAGCGGTCGCAACCTCGTGGA AGGCGACAACCTATCCCCAAGGCTCGCCGGCCCGAGGGCAGGACCTGGGCTCAGCCCGGG TACCCTTGGCCTCTCTATGGCAATGAGGGCTTAGGGTGGGCAGGATGGCTCCTGTCACCC CGCGGCTCCCGGCCTAGTTGGGGCCCCACGGACCCCCGGCGTAGGTCGCGTAATTTGGGT AAGGTCATCGATACCCTCACATGCGGCTTCGCCGATCTCATGGGGTACATTCCGCTCGTC GGCGCCCCCCTGGGGGGCGCTGCCAGGGCCCTGGCACATGGTGTCCGGGTTCTGGAGGAC GGCGTGAACTATGCAACAGGGAATCTGCCCGGTTGCTCTTTTTCTATCTTCCTCTTGGCT CTGCTGTCCTGCCTGACCACCCCAGCTTCCGCTTACGAAGTGCACAACGTGTCCGGGATA TATCATGTCACGAACGACTGCTCCAACGCAAGCATTGTGTATGAGGCAGCGGACTTGATC ATGCATACTCCTGGGTGCGTGCCCTGCGTTCGGGAAGGCAACTCCTCCCGCTGCTGGGTA GCGCTCACTCCCACGCTCGCAGCCAGGAACGTCACCATCCCCACCACGACGATACGACGC CACGTCGATCTGCTCGTTGGGGCGGCTGCTTTCTGTTCCGCTATGTACGTGGGGGACCTC TGCGGATCTGTTTTCCTCGTCTCTCAGCTGTTCACCTTCTCGCCTCGCCGGCATGTGACA TTACAGGACTGTAACTGCTCAATTTATCCCGGCCATGTGTCGGGTCACCGTATGGCTTGG GACATGATGATGAACTGGTCGCCCACAACAGCCCTAGTGGTGTCGCAGTTACTCCGGATC CCACAAGCCGTCGTGGACATGGTGGCGGGGGCCCACTGGGGAGTCCTGGCGGGCCTTGCC TACTATTCCATGGCGGGGAACTGGGCTAAGGTTCTGATTGTGATGCTACTTTTTGCTGGC GTTGACGGGGATACCCACGTGACAGGGGGGGCGCAAGCCAAAACCACCAACAGGCTCGTG TCCATGTTCGCAAGTGGGCCGTCTCAGAAAATCCAGCTTATAAACACCAATGGGAGTTGG CACATCAACAGGACTGCCCTGAACTGCAATGACTCTCTCCAGACTGGGTTTCTTGCCGCG CTGTTCTACACACATAGTTTCAACTCGTCCGGGTGCCCAGAGCGCATGGCCCAGTGCCGC ACCATTGACAAGTTCGACCAGGGATGGGGTCCCATTACTTATGCTGAGTCTAGCAGATCA GACCAGAGGCCATATTGCTGGCACTACCCACCTCCACAATGTACCATCGTACCTGCGTCG GAGGTGTGCGGCCCAGTGTACTGCTTCACCCCAAGCCCTGTCGTCGTGGGGACGACCGAT CGTTTCGGTGTCCCTACGTATAGATGGGGGGAGAACGAGACTGACGTGCTGCTGCTCAAC AACACGCGGCCGCCGCAAGGCAACTGGTTCGGCTGCACATGGATGAATAGCACCGGGTTC ACCAAGACATGTGGGGGGCCCCCGTGTAACATCGGGGGGGTCGGCAACAACACCCTGACC TGCCCCACGGACTGCTTCCGGAAGCACCCCGAGGCTACCTACACAAAATGTGGTTCGGGG CCTTGGCTGACACCTAGGTGCATGGTTGACTATCCATACAGGCTCTGGCATTACCCCTGC ACTGTTAACTTTACCATCTTCAAGGTTAGGATGTATGTGGGGGGGGTGGAGCACAGGCTC AATGCTGCATGCAATTGGACCCGAGGAGAGCGTTGTGACTTGGAGGACAGGGATAGGCCG GAGCTCAGCCCGCTGCTGCTGTCTACAACAGAGTGGCAGGTACTGCCCTGTTCCTTCACC ACCCTACCAGCTCTGTCCACTGGCTTGATTCACCTCCATCAGAACATCGTGGACGTGCAA TACCTATACGGTATAGGGTCAGCGGTTGTCTCCTTTGCAATCAAATGGGAGTATGTCCTG TTGCTTTTCCTTCTCCTAGCGGACGCACGTGTCTGTGCCTGCTTGTGGATGATGCTGCTG ATAGCCCAGGCCGAGGCCGCCTTGGAGAACCTGGTGGTCCTCAATTCGGCGTCTGTGGCC GGCGCACATGGCATCCTCTCCTTCCTTGTGTTCTTCTGTGCCGCCTGGTACATCAAAGGC AGGCTGGTCCCTGGGGCGACATATGCTCTTTATGGCGTGTGGCCGCTGCTCCTGCTCTTG CTGGCATTACCACCGCGAGCTTACGCCATGGACCGGGAGATGGCTGCATCGTGCGGAGGC GCGGTTTTTGTGGGTCTGGTACTCCTGACTTTGTCACCATACTACAAGGTGTTCCTCGCT AGGCTCATATGGTGGTTACAATATTTTACCACCAGAGCCGAGGCGGACTTACATGTGTGG ATCCCCCCCCTCAACGCTCGGGGAGGCCGCGATGCCATCATCCTCCTCATGTGCGCAGTC CATCCAGAGCTAATCTTTGACATCACCAAACTTCTAATTGCCATACTCGGTCCGCTCATG GTGCTCCAAGCTGGCATAACCAGAGTGCCGTACTTCGTGCGCGCTCAAGGGCTCATTCAT GCATGCATGTTAGTGCGGAAGGTCGCTGGGGGTCATTATGTCCAAATGGCCTTCATGAAG CTGGGCGCGCTGACAGGCACGTACATTTACAACCATCTTACCCCGCTACGGGATTGGCCA CGCGCGGGCCTACGAGACCTTGCGGTGGCAGTGGAGCCCGTCGTCTTCTCCGACATGGAG ACCAAGATCATCACCTGGGGAGCAGACACCGCGGCGTGTGGGGACATCATCTTGGGTCTG CCCGTCTCCGCCCGAAGGGGAAAGGAGATACTCCTGGGCCCGGCCGATAGTCTTGAAGGG CGGGGGTTGCGACTCCTCGCGCCCATCACGGCCTACTCCCAACAGACGCGGGGCCTACTT GGTTGCATCATCACTAGCCTTACAGGCCGGGACAAGAACCAGGTCGAGGGAGAGGTTCAG GTGGTTTCCACCGCAACACAATCCTTCCTGGCGACCTGCGTCAACGGCGTGTGTTGGACC GTTTACCATGGTGCTGGCTCAAAGACCTTAGCCGCGCCAAAGGGGCCAATCACCCAGATG TACACTAATGTGGACCAGGACCTCGTCGGCTGGCCCAAGCCCCCCGGGGCGCGTTCCTTG ACACCATGCACCTGTGGCAGCTCAGACCTTTACTTGGTCACGAGACATGCTGACGTCATT CCGGTGCGCCGGCGGGGCGACAGTAGGGGGAGCCTGCTCTCCCCCAGGCCTGTCTCCTAC TTGAAGGGCTCTTCGGGTGGTCCACTGCTCTGCCCCTTCGGGCACGCTGTGGGCATCTTC CGGGCTGCCGTATGCACCCGGGGGGTTGCGAAGGCGGTGGACTTTGTGCCCGTAGAGTCC ATGGAAACTACTATGCGGTCTCCGGTCTTCACGGACAACTCATCCCCCCCGGCCGTACCG CAGTCATTTCAAGTGGCCCACCTACACGCTCCCACTGGCAGCGGCAAGAGTACTAAAGTG CCGGCTGCATATGCAGCCCAAGGGTACAAGGTGCTCGTCCTCAATCCGTCCGTTGCCGCT ACCTTAGGGTTTGGGGCGTATATGTCTAAGGCACACGGTATTGACCCCAACATCAGAACT GGGGTAAGGACCATTACCACAGGCGCCCCCGTCACATACTCTACCTATGGCAAGTTTCTT GCCGATGGTGGTTGCTCTGGGGGCGCTTATGACATCATAATATGTGATGAGTGCCATTCA ACTGACTCGACTACAATCTTGGGCATCGGCACAGTCCTGGACCAAGCGGAGACGGCTGGA GCGCGGCTTGTCGTGCTCGCCACCGCTACGCCTCCGGGATCGGTCACCGTGCCACACCCA AACATCGAGGAGGTGGCCCTGTCTAATACTGGAGAGATCCCCTTCTATGGCAAAGCCATC CCCATTGAAGCCATCAGGGGGGGAAGGCATCTCATTTTCTGTCATTCCAAGAAGAAGTGC GACGAGCTCGCCGCAAAGCTGTCAGGCCTCGGAATCAACGCTGTGGCGTATTACCGGGGG CTCGATGTGTCCGTCATACCAACTATCGGAGACGTCGTTGTCGTGGCAACAGACGCTCTG ATGACGGGCTATACGGGCGACTTTGACTCAGTGATCGACTGTAACACATGTGTCACCCAG ACAGTCGACTTCAGCTTGGATCCCACCTTCACCATTGAGACGACGACCGTGCCTCAAGAC GCAGTGTCGCGCTCGCAGCGGCGGGGTAGGACTGGCAGGGGTAGGAGAGGCATCTACAGG TTTGTGACTCCGGGAGAACGGCCCTCGGGCATGTTCGATTCCTCGGTCCTGTGTGAGTGC TATGACGCGGGCTGTGCTTGGTACGAGCTCACCCCGGCCGAGACCTCGGTTAGGTTGCGG GCCTACCTGAACACACCAGGGTTGCCCGTTTGCCAGGACCACCTGGAGTTCTGGGAGAGT GTCTTCACAGGCCTCACCCATATAGATGCACACTTCTTGTCCCAGACCAAGCAGGCAGGA GACAACTTCCCCTACCTGGTAGCATACCAAGCCACGGTGTGCGCCAGGGCTCAGGCCCCA CCTCCATCATGGGATCAAATGTGGAAGTGTCTCATACGGCTGAAACCTACGCTGCACGGG CCAACACCCTTGCTGTACAGGCTGGGAGCCGTCCAGAATGAGGTCACCCTCACCCACCCC ATAACCAAATACATCATGGCATGCATGTCGGCTGACCTGGAGGTCGTCACTAGCACCTGG GTGCTGGTGGGCGGAGTCCTTGCAGCTCTGGCCGCGTATTGCCTGACAACAGGCAGTGTG GTCATTGTGGGTAGGATTATCTTGTCCGGGAGGCCGGCCATTGTTCCCGACAGGGAGCTT CTCTACCAGGAGTTCGATGAAATGGAAGAGTGCGCCTCGCACCTCCCTTACATCGAGCAG GGAATGCAGCTCGCCGAGCAATTCAAGCAGAAAGCGCTCGGGTTACTGCAAACAGCCACC AAACAAGCGGAGGCTGCTGCTCCCGTGGTGGAGTCCAAGTGGCGAGCCCTTGAGACATTC TGGGCGAAGCACATGTGGAATTTCATCAGCGGGATACAGTACTTAGCAGGCTTATCCACT CTGCCTGGGAACCCCGCAATAGCATCATTGATGGCATTCACAGCCTCTATCACCAGCCCG CTCACCACCCAAAGTACCCTCCTGTTTAACATCTTGGGGGGGTGGGTGGCTGCCCAACTC GCCCCCCCCAGCGCCGCTTCGGCTTTCGTGGGCGCCGGCATCGCCGGTGCGGCTGTTGGC AGCATAGGCCTTGGGAAGGTGCTTGTGGACATTCTGGCGGGTTATGGAGCAGGAGTGGCC GGCGCGCTCGTGGCCTTTAAGGTCATGAGCGGCGAGATGCCCTCCACCGAGGACCTGGTC AATCTACTTCCTGCCATCCTCTCTCCTGGCGCCCTGGTCGTCGGGGTCGTGTGTGCAGCA ATACTGCGTCGACACGTGGGTCCGGGAGAGGGGGCTGTGCAGTGGATGAACCGGCTGATA GCGTTCGCCTCGCGGGGTAATCATGTTTCCCCCACGCACTATGTGCCTGAGAGCGACGCC GCAGCGCGTGTTACTCAGATCCTCTCCAGCCTTACCATCACTCAGCTGCTGAAAAGGCTC CACCAGTGGATTAATGAAGACTGCTCCACACCGTGTTCCGGCTCGTGGCTAAGGGATGTT TGGGACTGGATATGCACGGTGTTGACTGACTTCAAGACCTGGCTCCAGTCCAAGCTCCTG CCGCAGCTACCTGGAGTCCCTTTTTTCTCGTGCCAACGCGGGTACAAGGGAGTCTGGCGG GGAGACGGCATCATGCAAACCACCTGCCCATGTGGAGCACAGATCACCGGACATGTCAAA AACGGTTCCATGAGGATCGTCGGGCCTAAGACCTGCAGCAACACGTGGCATGGAACATTC CCCATCAACGCATACACCACGGGCCCCTGCACACCCTCTCCAGCGCCAAACTATTCTAGG GCGCTGTGGCGGGTGGCCGCTGAGGAGTACGTGGAGGTCACGCGGGTGGGGGATTTCCAC TACGTGACGGGCATGACCACTGACAACGTAAAGTGCCCATGCCAGGTTCCGGCTCCTGAA TTCTTCTCGGAGGTGGACGGAGTGCGGTTGCACAGGTACGCTCCGGCGTGCAGGCCTCTC CTACGGGAGGAGGTTACATTCCAGGTCGGGCTCAACCAATACCTGGTTGGGTCACAGCTA CCATGCGAGCCCGAACCGGATGTAGCAGTGCTCACTTCCATGCTCACCGACCCCTCCCAC ATCACAGCAGAAACGGCTAAGCGTAGGTTGGCCAGGGGGTCTCCCCCCTCCTTGGCCAGC TCTTCAGCTAGCCAGTTGTCTGCGCCTTCCTTGAAGGCGACATGCACTACCCACCATGTC TCTCCGGACGCTGACCTCATCGAGGCCAACCTCCTGTGGCGGCAGGAGATGGGCGGGAAC ATCACCCGCGTGGAGTCGGAGAACAAGGTGGTAGTCCTGGACTCTTTCGACCCGCTTCGA GCGGAGGAGGATGAGAGGGAAGTATCCGTTCCGGCGGAGATCCTGCGGAAATCCAAGAAG TTCCCCGCAGCGATGCCCATCTGGGCGCGCCCGGATTACAACCCTCCACTGTTAGAGTCC TGGAAGGACCCGGACTACGTCCCTCCGGTGGTGCACGGGTGCCCGTTGCCACCTATCAAG GCCCCTCCAATACCACCTCCACGGAGAAAGAGGACGGTTGTCCTAACAGAGTCCTCCGTG TCTTCTGCCTTAGCGGAGCTCGCTACTAAGACCTTCGGCAGCTCCGAATCATCGGCCGTC GACAGCGGCACGGCGACCGCCCTTCCTGACCAGGCCTCCGACGACGGTGACAAAGGATCC GACGTTGAGTCGTACTCCTCCATGCCCCCCCTTGAGGGGGAACCGGGGGACCCCGATCTC AGTGACGGGTCTTGGTCTACCGTGAGCGAGGAAGCTAGTGAGGATGTCGTCTGCTGCTCA ATGTCCTACACATGGACAGGCGCCTTGATCACGCCATGCGCTGCGGAGGAAAGCAAGCTG CCCATCAACGCGTTGAGCAACTCTTTGCTGCGCCACCATAACATGGTTTATGCCACAACA TCTCGCAGCGCAGGCCTGCGGCAGAAGAAGGTCACCTTTGACAGACTGCAAGTCCTGGAC GACCACTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCTAAA CTCCTATCCGTAGAGGAAGCCTGCAAGCTGACGCCCCCACATTCGGCCAAATCCAAGTTT GGCTATGGGGCAAAGGACGTCCGGAACCTATCCAGCAAGGCCGTTAACCACATCCACTCC GTGTGGAAGGACTTGCTGGAAGACACTGTGACACCAATTGACACCACCATCATGGCAAAA AATGAGGTTTTCTGTGTCCAACCAGAGAAAGGAGGCCGTAAGCCAGCCCGCCTTATCGTA TTCCCAGATCTGGGAGTCCGTGTATGCGAGAAGATGGCCCTCTATGATGTGGTCTCCACC CTTCCTCAGGTCGTGATGGGCTCCTCATACGGATTCCAGTACTCTCCTGGGCAGCGAGTC GAGTTCCTGGTGAATACCTGGAAATCAAAGAAAAACCCCATGGGCTTTTCATATGACACT CGCTGTTTCGACTCAACGGTCACCGAGAACGACATCCGTGTTGAGGAGTCAATTTACCAA TGTTGTGACTTGGCCCCCGAAGCCAGACAGGCCATAAAATCGCTCACAGAGCGGCTTTAT ATCGGGGGTCCTCTGACTAATTCAAAAGGGCAGAACTGCGGTTATCGCCGGTGCCGCGCG AGCGGCGTGCTGACGACTAGCTGCGGTAACACCCTCACATGTTACTTGAAGGCCTCTGCA GCCTGTCGAGCTGCGAAGCTCCAGGACTGCACGATGCTCGTGAACGGAGACGACCTCGTC GTTATCTGTGAAAGCGCGGGAACCCAAGAGGACGCGGCGAGCCTACGAGTCTTCACGGAG GCTATGACTAGGTACTCCGCCCCCCCCGGGGACCCGCCCCAACCAGAATACGACTTGGAG CTGATAACATCATGTTCCTCCAATGTGTCGGTCGCCCACGATGCATCAGGCAAAAGGGTG TACTACCTCACCCGTGATCCCACCACCCCCCTAGCACGGGCTGCGTGGGAGACAGCTAGA CACACTCCAGTTAACTCCTGGCTAGGCAACATTATTATGTATGCGCCCACTTTGTGGGCA AGGATGATTCTGATGACTCACTTCTTCTCCATCCTTCTAGCGCAGGAGCAACTTGAAAAA GCCCTGGACTGCCAGATCTACGGGGCCTGTTACTCCATTGAGCCACTTGACCTACCTCAG ATCATTGAACGACTCCATGGCCTTAGCGCATTTTCACTCCATAGTTACTCTCCAGGTGAG ATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCACCCTTGCGAGTCTGGAGA CATCGGGCCAGGAGCGTCCGCGCTAGGCTACTGTCCCAGGGAGGGAGGGCCGCCACTTGT GGCAAATACCTCTTCAACTGGGCAGTAAAAACCAAACTTAAACTCACTCCAATCCCGGCT GCGTCCCGGCTGGACTTGTCCGGCTGGTTCGTTGCTGGTTACAGCGGGGGAGACATATAT CACAGCCTGTCTCGTGCCCGACCCCGTTGGTTCATGCTGTGCCTACTCCTACTTTCTGTA GGGGTAGGCATCTACCTGCTCCCCAACCGATGA PF01543 HCV_capsid PF01542 HCV_core PF01539 HCV_env PF01560 HCV_NS1 PF01538 HCV_NS2 PF01006 HCV_NS4a PF01001 HCV_NS4b PF01506 HCV_NS5a PF08300 HCV_NS5a_1a PF08301 HCV_NS5a_1b PF02907 Peptidase_S29 PF00998 RdRP_3 component viral capsid component virion component viral envelope function transferase activity, transferring phosphorus-containing groups function serine-type peptidase activity function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity function hydrolase activity function nucleotide binding function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function transferase activity function nucleotidyltransferase activity function binding function ATP binding process transcription process symbiosis, encompassing mutualism through parasitism process physiological process process interaction with host process virus-host interaction process metabolism process viral life cycle process transformation of host cell by virus process cellular metabolism process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process interaction between organisms process interspecies interaction between organisms "
drug:(2s)-2-[(5-Benzofuran-2-Yl-Thiophen-2-Ylmethyl)-(2,4-Dichloro-Benzoyl)-Amino]-3-Phenyl-Propionic Acid	" experimental This compound belongs to the hippuric acid derivatives. These are compounds containing an hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. Hippuric Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzamides N-acyl-alpha Amino Acids Phenylpropanoic Acids Amphetamines and Derivatives Benzofurans Dichlorobenzenes Benzoyl Derivatives Aryl Chlorides Furans Thiophenes Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Carboxylic Acids Enolates Organochlorides 3-phenylpropanoic-acid alpha-amino acid or derivative amphetamine or derivative benzofuran 1,3-dichlorobenzene benzoyl chlorobenzene aryl chloride aryl halide tertiary carboxylic acid amide thiophene furan tertiary amine carboxamide group carboxylic acid carboxylic acid derivative polyamine enolate amine organohalogen organonitrogen compound organochloride logP 6.5 ALOGPS logS -5.3 ALOGPS Water Solubility 2.55e-03 g/l ALOGPS logP 7.54 ChemAxon IUPAC Name (2R)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid ChemAxon Traditional IUPAC Name (2R)-2-(N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-1-(2,4-dichlorophenyl)formamido)-3-phenylpropanoic acid ChemAxon Molecular Weight 550.452 ChemAxon Monoisotopic Weight 549.056834269 ChemAxon SMILES OC(=O)[C@@H](CC1=CC=CC=C1)N(CC1=CC=C(S1)C1=CC2=C(O1)C=CC=C2)C(=O)C1=CC=C(Cl)C=C1Cl ChemAxon Molecular Formula C29H21Cl2NO4S ChemAxon InChI InChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m1/s1 ChemAxon InChIKey InChIKey=YBULOUKTPCHXAL-XMMPIXPASA-N ChemAxon Polar Surface Area (PSA) 70.75 ChemAxon Refractivity 144.88 ChemAxon Polarizability 56.03 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.42 ChemAxon pKa (strongest basic) -1.7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 17753764 PubChem Substance 46505150 ChemSpider 3667362 PDB 154 BE0001478 Genome polyprotein HCV # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Genome polyprotein Involved in structural molecule activity NS5B is a RNA-dependent RNA polymerase that plays an essential role in the virus replication Core protein p21:Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass membrane protein 169-189 359-379 726-746 758-778 783-803 814-834 882-902 929-949 1658-1678 1806-1826 1829-1849 1851-1871 1882-1902 2990-3010 8.14 327196.0 HCV GenBank Gene Database M58335 GenBank Protein Database 329771 UniProtKB P26663 UniProt Accession POLG_HCVBK Capsid protein C Core protein p19 EC 2.7.7.48 EC 3.4.21.98 EC 3.4.22.- EC 3.6.1.- EC 3.6.1.15 Envelope glycoprotein E1 Envelope glycoprotein E2 Genome polyprotein [Contains: Core protein p21 gp32 gp35 gp68 gp70 Hepacivirin Non-structural protein 4A Non-structural protein 4B Non-structural protein 5A NS1 NS3P NS4A NS4B NS5A NS5B p21 p23 p27 p56 p68] p7 p70 p8 Protease NS2-3 RNA-directed RNA polymerase Serine protease/NTPase/helicase NS3 >Genome polyprotein [Contains: Core protein p21 MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRAPRKTSERSQPRG RRQPIPKARRPEGRTWAQPGYPWPLYGNEGLGWAGWLLSPRGSRPSWGPTDPRRRSRNLG KVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLA LLSCLTTPASAYEVHNVSGIYHVTNDCSNASIVYEAADLIMHTPGCVPCVREGNSSRCWV ALTPTLAARNVTIPTTTIRRHVDLLVGAAAFCSAMYVGDLCGSVFLVSQLFTFSPRRHVT LQDCNCSIYPGHVSGHRMAWDMMMNWSPTTALVVSQLLRIPQAVVDMVAGAHWGVLAGLA YYSMAGNWAKVLIVMLLFAGVDGDTHVTGGAQAKTTNRLVSMFASGPSQKIQLINTNGSW HINRTALNCNDSLQTGFLAALFYTHSFNSSGCPERMAQCRTIDKFDQGWGPITYAESSRS DQRPYCWHYPPPQCTIVPASEVCGPVYCFTPSPVVVGTTDRFGVPTYRWGENETDVLLLN NTRPPQGNWFGCTWMNSTGFTKTCGGPPCNIGGVGNNTLTCPTDCFRKHPEATYTKCGSG PWLTPRCMVDYPYRLWHYPCTVNFTIFKVRMYVGGVEHRLNAACNWTRGERCDLEDRDRP ELSPLLLSTTEWQVLPCSFTTLPALSTGLIHLHQNIVDVQYLYGIGSAVVSFAIKWEYVL LLFLLLADARVCACLWMMLLIAQAEAALENLVVLNSASVAGAHGILSFLVFFCAAWYIKG RLVPGATYALYGVWPLLLLLLALPPRAYAMDREMAASCGGAVFVGLVLLTLSPYYKVFLA RLIWWLQYFTTRAEADLHVWIPPLNARGGRDAIILLMCAVHPELIFDITKLLIAILGPLM VLQAGITRVPYFVRAQGLIHACMLVRKVAGGHYVQMAFMKLGALTGTYIYNHLTPLRDWP RAGLRDLAVAVEPVVFSDMETKIITWGADTAACGDIILGLPVSARRGKEILLGPADSLEG RGLRLLAPITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWT VYHGAGSKTLAAPKGPITQMYTNVDQDLVGWPKPPGARSLTPCTCGSSDLYLVTRHADVI PVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPFGHAVGIFRAAVCTRGVAKAVDFVPVES METTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAA TLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHS TDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAI PIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDAL MTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYR FVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWES VFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHG PTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTSTWVLVGGVLAALAAYCLTTGSV VIVGRIILSGRPAIVPDRELLYQEFDEMEECASHLPYIEQGMQLAEQFKQKALGLLQTAT KQAEAAAPVVESKWRALETFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTASITSP LTTQSTLLFNILGGWVAAQLAPPSAASAFVGAGIAGAAVGSIGLGKVLVDILAGYGAGVA GALVAFKVMSGEMPSTEDLVNLLPAILSPGALVVGVVCAAILRRHVGPGEGAVQWMNRLI AFASRGNHVSPTHYVPESDAAARVTQILSSLTITQLLKRLHQWINEDCSTPCSGSWLRDV WDWICTVLTDFKTWLQSKLLPQLPGVPFFSCQRGYKGVWRGDGIMQTTCPCGAQITGHVK NGSMRIVGPKTCSNTWHGTFPINAYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFH YVTGMTTDNVKCPCQVPAPEFFSEVDGVRLHRYAPACRPLLREEVTFQVGLNQYLVGSQL PCEPEPDVAVLTSMLTDPSHITAETAKRRLARGSPPSLASSSASQLSAPSLKATCTTHHV SPDADLIEANLLWRQEMGGNITRVESENKVVVLDSFDPLRAEEDEREVSVPAEILRKSKK FPAAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPIKAPPIPPPRRKRTVVLTESSV SSALAELATKTFGSSESSAVDSGTATALPDQASDDGDKGSDVESYSSMPPLEGEPGDPDL SDGSWSTVSEEASEDVVCCSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATT SRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKF GYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIV FPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDT RCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRA SGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTE AMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETAR HTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQ IIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATC GKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYHSLSRARPRWFMLCLLLLSV GVGIYLLPNR >9033 bp ATGAGCACGAATCCTAAACCTCAAAGAAAAACCAAACGTAACACCAACCGCCGCCCACAG GACGTCAAGTTCCCGGGCGGTGGTCAGATCGTTGGTGGAGTTTACCTGTTGCCGCGCAGG GGCCCCAGGTTGGGTGTGCGCGCGCCCAGGAAGACTTCCGAGCGGTCGCAACCTCGTGGA AGGCGACAACCTATCCCCAAGGCTCGCCGGCCCGAGGGCAGGACCTGGGCTCAGCCCGGG TACCCTTGGCCTCTCTATGGCAATGAGGGCTTAGGGTGGGCAGGATGGCTCCTGTCACCC CGCGGCTCCCGGCCTAGTTGGGGCCCCACGGACCCCCGGCGTAGGTCGCGTAATTTGGGT AAGGTCATCGATACCCTCACATGCGGCTTCGCCGATCTCATGGGGTACATTCCGCTCGTC GGCGCCCCCCTGGGGGGCGCTGCCAGGGCCCTGGCACATGGTGTCCGGGTTCTGGAGGAC GGCGTGAACTATGCAACAGGGAATCTGCCCGGTTGCTCTTTTTCTATCTTCCTCTTGGCT CTGCTGTCCTGCCTGACCACCCCAGCTTCCGCTTACGAAGTGCACAACGTGTCCGGGATA TATCATGTCACGAACGACTGCTCCAACGCAAGCATTGTGTATGAGGCAGCGGACTTGATC ATGCATACTCCTGGGTGCGTGCCCTGCGTTCGGGAAGGCAACTCCTCCCGCTGCTGGGTA GCGCTCACTCCCACGCTCGCAGCCAGGAACGTCACCATCCCCACCACGACGATACGACGC CACGTCGATCTGCTCGTTGGGGCGGCTGCTTTCTGTTCCGCTATGTACGTGGGGGACCTC TGCGGATCTGTTTTCCTCGTCTCTCAGCTGTTCACCTTCTCGCCTCGCCGGCATGTGACA TTACAGGACTGTAACTGCTCAATTTATCCCGGCCATGTGTCGGGTCACCGTATGGCTTGG GACATGATGATGAACTGGTCGCCCACAACAGCCCTAGTGGTGTCGCAGTTACTCCGGATC CCACAAGCCGTCGTGGACATGGTGGCGGGGGCCCACTGGGGAGTCCTGGCGGGCCTTGCC TACTATTCCATGGCGGGGAACTGGGCTAAGGTTCTGATTGTGATGCTACTTTTTGCTGGC GTTGACGGGGATACCCACGTGACAGGGGGGGCGCAAGCCAAAACCACCAACAGGCTCGTG TCCATGTTCGCAAGTGGGCCGTCTCAGAAAATCCAGCTTATAAACACCAATGGGAGTTGG CACATCAACAGGACTGCCCTGAACTGCAATGACTCTCTCCAGACTGGGTTTCTTGCCGCG CTGTTCTACACACATAGTTTCAACTCGTCCGGGTGCCCAGAGCGCATGGCCCAGTGCCGC ACCATTGACAAGTTCGACCAGGGATGGGGTCCCATTACTTATGCTGAGTCTAGCAGATCA GACCAGAGGCCATATTGCTGGCACTACCCACCTCCACAATGTACCATCGTACCTGCGTCG GAGGTGTGCGGCCCAGTGTACTGCTTCACCCCAAGCCCTGTCGTCGTGGGGACGACCGAT CGTTTCGGTGTCCCTACGTATAGATGGGGGGAGAACGAGACTGACGTGCTGCTGCTCAAC AACACGCGGCCGCCGCAAGGCAACTGGTTCGGCTGCACATGGATGAATAGCACCGGGTTC ACCAAGACATGTGGGGGGCCCCCGTGTAACATCGGGGGGGTCGGCAACAACACCCTGACC TGCCCCACGGACTGCTTCCGGAAGCACCCCGAGGCTACCTACACAAAATGTGGTTCGGGG CCTTGGCTGACACCTAGGTGCATGGTTGACTATCCATACAGGCTCTGGCATTACCCCTGC ACTGTTAACTTTACCATCTTCAAGGTTAGGATGTATGTGGGGGGGGTGGAGCACAGGCTC AATGCTGCATGCAATTGGACCCGAGGAGAGCGTTGTGACTTGGAGGACAGGGATAGGCCG GAGCTCAGCCCGCTGCTGCTGTCTACAACAGAGTGGCAGGTACTGCCCTGTTCCTTCACC ACCCTACCAGCTCTGTCCACTGGCTTGATTCACCTCCATCAGAACATCGTGGACGTGCAA TACCTATACGGTATAGGGTCAGCGGTTGTCTCCTTTGCAATCAAATGGGAGTATGTCCTG TTGCTTTTCCTTCTCCTAGCGGACGCACGTGTCTGTGCCTGCTTGTGGATGATGCTGCTG ATAGCCCAGGCCGAGGCCGCCTTGGAGAACCTGGTGGTCCTCAATTCGGCGTCTGTGGCC GGCGCACATGGCATCCTCTCCTTCCTTGTGTTCTTCTGTGCCGCCTGGTACATCAAAGGC AGGCTGGTCCCTGGGGCGACATATGCTCTTTATGGCGTGTGGCCGCTGCTCCTGCTCTTG CTGGCATTACCACCGCGAGCTTACGCCATGGACCGGGAGATGGCTGCATCGTGCGGAGGC GCGGTTTTTGTGGGTCTGGTACTCCTGACTTTGTCACCATACTACAAGGTGTTCCTCGCT AGGCTCATATGGTGGTTACAATATTTTACCACCAGAGCCGAGGCGGACTTACATGTGTGG ATCCCCCCCCTCAACGCTCGGGGAGGCCGCGATGCCATCATCCTCCTCATGTGCGCAGTC CATCCAGAGCTAATCTTTGACATCACCAAACTTCTAATTGCCATACTCGGTCCGCTCATG GTGCTCCAAGCTGGCATAACCAGAGTGCCGTACTTCGTGCGCGCTCAAGGGCTCATTCAT GCATGCATGTTAGTGCGGAAGGTCGCTGGGGGTCATTATGTCCAAATGGCCTTCATGAAG CTGGGCGCGCTGACAGGCACGTACATTTACAACCATCTTACCCCGCTACGGGATTGGCCA CGCGCGGGCCTACGAGACCTTGCGGTGGCAGTGGAGCCCGTCGTCTTCTCCGACATGGAG ACCAAGATCATCACCTGGGGAGCAGACACCGCGGCGTGTGGGGACATCATCTTGGGTCTG CCCGTCTCCGCCCGAAGGGGAAAGGAGATACTCCTGGGCCCGGCCGATAGTCTTGAAGGG CGGGGGTTGCGACTCCTCGCGCCCATCACGGCCTACTCCCAACAGACGCGGGGCCTACTT GGTTGCATCATCACTAGCCTTACAGGCCGGGACAAGAACCAGGTCGAGGGAGAGGTTCAG GTGGTTTCCACCGCAACACAATCCTTCCTGGCGACCTGCGTCAACGGCGTGTGTTGGACC GTTTACCATGGTGCTGGCTCAAAGACCTTAGCCGCGCCAAAGGGGCCAATCACCCAGATG TACACTAATGTGGACCAGGACCTCGTCGGCTGGCCCAAGCCCCCCGGGGCGCGTTCCTTG ACACCATGCACCTGTGGCAGCTCAGACCTTTACTTGGTCACGAGACATGCTGACGTCATT CCGGTGCGCCGGCGGGGCGACAGTAGGGGGAGCCTGCTCTCCCCCAGGCCTGTCTCCTAC TTGAAGGGCTCTTCGGGTGGTCCACTGCTCTGCCCCTTCGGGCACGCTGTGGGCATCTTC CGGGCTGCCGTATGCACCCGGGGGGTTGCGAAGGCGGTGGACTTTGTGCCCGTAGAGTCC ATGGAAACTACTATGCGGTCTCCGGTCTTCACGGACAACTCATCCCCCCCGGCCGTACCG CAGTCATTTCAAGTGGCCCACCTACACGCTCCCACTGGCAGCGGCAAGAGTACTAAAGTG CCGGCTGCATATGCAGCCCAAGGGTACAAGGTGCTCGTCCTCAATCCGTCCGTTGCCGCT ACCTTAGGGTTTGGGGCGTATATGTCTAAGGCACACGGTATTGACCCCAACATCAGAACT GGGGTAAGGACCATTACCACAGGCGCCCCCGTCACATACTCTACCTATGGCAAGTTTCTT GCCGATGGTGGTTGCTCTGGGGGCGCTTATGACATCATAATATGTGATGAGTGCCATTCA ACTGACTCGACTACAATCTTGGGCATCGGCACAGTCCTGGACCAAGCGGAGACGGCTGGA GCGCGGCTTGTCGTGCTCGCCACCGCTACGCCTCCGGGATCGGTCACCGTGCCACACCCA AACATCGAGGAGGTGGCCCTGTCTAATACTGGAGAGATCCCCTTCTATGGCAAAGCCATC CCCATTGAAGCCATCAGGGGGGGAAGGCATCTCATTTTCTGTCATTCCAAGAAGAAGTGC GACGAGCTCGCCGCAAAGCTGTCAGGCCTCGGAATCAACGCTGTGGCGTATTACCGGGGG CTCGATGTGTCCGTCATACCAACTATCGGAGACGTCGTTGTCGTGGCAACAGACGCTCTG ATGACGGGCTATACGGGCGACTTTGACTCAGTGATCGACTGTAACACATGTGTCACCCAG ACAGTCGACTTCAGCTTGGATCCCACCTTCACCATTGAGACGACGACCGTGCCTCAAGAC GCAGTGTCGCGCTCGCAGCGGCGGGGTAGGACTGGCAGGGGTAGGAGAGGCATCTACAGG TTTGTGACTCCGGGAGAACGGCCCTCGGGCATGTTCGATTCCTCGGTCCTGTGTGAGTGC TATGACGCGGGCTGTGCTTGGTACGAGCTCACCCCGGCCGAGACCTCGGTTAGGTTGCGG GCCTACCTGAACACACCAGGGTTGCCCGTTTGCCAGGACCACCTGGAGTTCTGGGAGAGT GTCTTCACAGGCCTCACCCATATAGATGCACACTTCTTGTCCCAGACCAAGCAGGCAGGA GACAACTTCCCCTACCTGGTAGCATACCAAGCCACGGTGTGCGCCAGGGCTCAGGCCCCA CCTCCATCATGGGATCAAATGTGGAAGTGTCTCATACGGCTGAAACCTACGCTGCACGGG CCAACACCCTTGCTGTACAGGCTGGGAGCCGTCCAGAATGAGGTCACCCTCACCCACCCC ATAACCAAATACATCATGGCATGCATGTCGGCTGACCTGGAGGTCGTCACTAGCACCTGG GTGCTGGTGGGCGGAGTCCTTGCAGCTCTGGCCGCGTATTGCCTGACAACAGGCAGTGTG GTCATTGTGGGTAGGATTATCTTGTCCGGGAGGCCGGCCATTGTTCCCGACAGGGAGCTT CTCTACCAGGAGTTCGATGAAATGGAAGAGTGCGCCTCGCACCTCCCTTACATCGAGCAG GGAATGCAGCTCGCCGAGCAATTCAAGCAGAAAGCGCTCGGGTTACTGCAAACAGCCACC AAACAAGCGGAGGCTGCTGCTCCCGTGGTGGAGTCCAAGTGGCGAGCCCTTGAGACATTC TGGGCGAAGCACATGTGGAATTTCATCAGCGGGATACAGTACTTAGCAGGCTTATCCACT CTGCCTGGGAACCCCGCAATAGCATCATTGATGGCATTCACAGCCTCTATCACCAGCCCG CTCACCACCCAAAGTACCCTCCTGTTTAACATCTTGGGGGGGTGGGTGGCTGCCCAACTC GCCCCCCCCAGCGCCGCTTCGGCTTTCGTGGGCGCCGGCATCGCCGGTGCGGCTGTTGGC AGCATAGGCCTTGGGAAGGTGCTTGTGGACATTCTGGCGGGTTATGGAGCAGGAGTGGCC GGCGCGCTCGTGGCCTTTAAGGTCATGAGCGGCGAGATGCCCTCCACCGAGGACCTGGTC AATCTACTTCCTGCCATCCTCTCTCCTGGCGCCCTGGTCGTCGGGGTCGTGTGTGCAGCA ATACTGCGTCGACACGTGGGTCCGGGAGAGGGGGCTGTGCAGTGGATGAACCGGCTGATA GCGTTCGCCTCGCGGGGTAATCATGTTTCCCCCACGCACTATGTGCCTGAGAGCGACGCC GCAGCGCGTGTTACTCAGATCCTCTCCAGCCTTACCATCACTCAGCTGCTGAAAAGGCTC CACCAGTGGATTAATGAAGACTGCTCCACACCGTGTTCCGGCTCGTGGCTAAGGGATGTT TGGGACTGGATATGCACGGTGTTGACTGACTTCAAGACCTGGCTCCAGTCCAAGCTCCTG CCGCAGCTACCTGGAGTCCCTTTTTTCTCGTGCCAACGCGGGTACAAGGGAGTCTGGCGG GGAGACGGCATCATGCAAACCACCTGCCCATGTGGAGCACAGATCACCGGACATGTCAAA AACGGTTCCATGAGGATCGTCGGGCCTAAGACCTGCAGCAACACGTGGCATGGAACATTC CCCATCAACGCATACACCACGGGCCCCTGCACACCCTCTCCAGCGCCAAACTATTCTAGG GCGCTGTGGCGGGTGGCCGCTGAGGAGTACGTGGAGGTCACGCGGGTGGGGGATTTCCAC TACGTGACGGGCATGACCACTGACAACGTAAAGTGCCCATGCCAGGTTCCGGCTCCTGAA TTCTTCTCGGAGGTGGACGGAGTGCGGTTGCACAGGTACGCTCCGGCGTGCAGGCCTCTC CTACGGGAGGAGGTTACATTCCAGGTCGGGCTCAACCAATACCTGGTTGGGTCACAGCTA CCATGCGAGCCCGAACCGGATGTAGCAGTGCTCACTTCCATGCTCACCGACCCCTCCCAC ATCACAGCAGAAACGGCTAAGCGTAGGTTGGCCAGGGGGTCTCCCCCCTCCTTGGCCAGC TCTTCAGCTAGCCAGTTGTCTGCGCCTTCCTTGAAGGCGACATGCACTACCCACCATGTC TCTCCGGACGCTGACCTCATCGAGGCCAACCTCCTGTGGCGGCAGGAGATGGGCGGGAAC ATCACCCGCGTGGAGTCGGAGAACAAGGTGGTAGTCCTGGACTCTTTCGACCCGCTTCGA GCGGAGGAGGATGAGAGGGAAGTATCCGTTCCGGCGGAGATCCTGCGGAAATCCAAGAAG TTCCCCGCAGCGATGCCCATCTGGGCGCGCCCGGATTACAACCCTCCACTGTTAGAGTCC TGGAAGGACCCGGACTACGTCCCTCCGGTGGTGCACGGGTGCCCGTTGCCACCTATCAAG GCCCCTCCAATACCACCTCCACGGAGAAAGAGGACGGTTGTCCTAACAGAGTCCTCCGTG TCTTCTGCCTTAGCGGAGCTCGCTACTAAGACCTTCGGCAGCTCCGAATCATCGGCCGTC GACAGCGGCACGGCGACCGCCCTTCCTGACCAGGCCTCCGACGACGGTGACAAAGGATCC GACGTTGAGTCGTACTCCTCCATGCCCCCCCTTGAGGGGGAACCGGGGGACCCCGATCTC AGTGACGGGTCTTGGTCTACCGTGAGCGAGGAAGCTAGTGAGGATGTCGTCTGCTGCTCA ATGTCCTACACATGGACAGGCGCCTTGATCACGCCATGCGCTGCGGAGGAAAGCAAGCTG CCCATCAACGCGTTGAGCAACTCTTTGCTGCGCCACCATAACATGGTTTATGCCACAACA TCTCGCAGCGCAGGCCTGCGGCAGAAGAAGGTCACCTTTGACAGACTGCAAGTCCTGGAC GACCACTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCTAAA CTCCTATCCGTAGAGGAAGCCTGCAAGCTGACGCCCCCACATTCGGCCAAATCCAAGTTT GGCTATGGGGCAAAGGACGTCCGGAACCTATCCAGCAAGGCCGTTAACCACATCCACTCC GTGTGGAAGGACTTGCTGGAAGACACTGTGACACCAATTGACACCACCATCATGGCAAAA AATGAGGTTTTCTGTGTCCAACCAGAGAAAGGAGGCCGTAAGCCAGCCCGCCTTATCGTA TTCCCAGATCTGGGAGTCCGTGTATGCGAGAAGATGGCCCTCTATGATGTGGTCTCCACC CTTCCTCAGGTCGTGATGGGCTCCTCATACGGATTCCAGTACTCTCCTGGGCAGCGAGTC GAGTTCCTGGTGAATACCTGGAAATCAAAGAAAAACCCCATGGGCTTTTCATATGACACT CGCTGTTTCGACTCAACGGTCACCGAGAACGACATCCGTGTTGAGGAGTCAATTTACCAA TGTTGTGACTTGGCCCCCGAAGCCAGACAGGCCATAAAATCGCTCACAGAGCGGCTTTAT ATCGGGGGTCCTCTGACTAATTCAAAAGGGCAGAACTGCGGTTATCGCCGGTGCCGCGCG AGCGGCGTGCTGACGACTAGCTGCGGTAACACCCTCACATGTTACTTGAAGGCCTCTGCA GCCTGTCGAGCTGCGAAGCTCCAGGACTGCACGATGCTCGTGAACGGAGACGACCTCGTC GTTATCTGTGAAAGCGCGGGAACCCAAGAGGACGCGGCGAGCCTACGAGTCTTCACGGAG GCTATGACTAGGTACTCCGCCCCCCCCGGGGACCCGCCCCAACCAGAATACGACTTGGAG CTGATAACATCATGTTCCTCCAATGTGTCGGTCGCCCACGATGCATCAGGCAAAAGGGTG TACTACCTCACCCGTGATCCCACCACCCCCCTAGCACGGGCTGCGTGGGAGACAGCTAGA CACACTCCAGTTAACTCCTGGCTAGGCAACATTATTATGTATGCGCCCACTTTGTGGGCA AGGATGATTCTGATGACTCACTTCTTCTCCATCCTTCTAGCGCAGGAGCAACTTGAAAAA GCCCTGGACTGCCAGATCTACGGGGCCTGTTACTCCATTGAGCCACTTGACCTACCTCAG ATCATTGAACGACTCCATGGCCTTAGCGCATTTTCACTCCATAGTTACTCTCCAGGTGAG ATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCACCCTTGCGAGTCTGGAGA CATCGGGCCAGGAGCGTCCGCGCTAGGCTACTGTCCCAGGGAGGGAGGGCCGCCACTTGT GGCAAATACCTCTTCAACTGGGCAGTAAAAACCAAACTTAAACTCACTCCAATCCCGGCT GCGTCCCGGCTGGACTTGTCCGGCTGGTTCGTTGCTGGTTACAGCGGGGGAGACATATAT CACAGCCTGTCTCGTGCCCGACCCCGTTGGTTCATGCTGTGCCTACTCCTACTTTCTGTA GGGGTAGGCATCTACCTGCTCCCCAACCGATGA PF01543 HCV_capsid PF01542 HCV_core PF01539 HCV_env PF01560 HCV_NS1 PF01538 HCV_NS2 PF01006 HCV_NS4a PF01001 HCV_NS4b PF01506 HCV_NS5a PF08300 HCV_NS5a_1a PF08301 HCV_NS5a_1b PF02907 Peptidase_S29 PF00998 RdRP_3 component viral capsid component virion component viral envelope function hydrolase activity function nucleotide binding function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function transferase activity function nucleotidyltransferase activity function binding function ATP binding function transferase activity, transferring phosphorus-containing groups function serine-type peptidase activity function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process interaction between organisms process interspecies interaction between organisms process transcription process physiological process process symbiosis, encompassing mutualism through parasitism process interaction with host process metabolism process virus-host interaction process viral life cycle process cellular metabolism process transformation of host cell by virus "
drug:(2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acids and Derivatives Amino Fatty Acids Secondary Carboxylic Acid Amides Enolates Polyamines Carboxylic Acids Monoalkylamines carboxamide group secondary carboxylic acid amide polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -3.6 ALOGPS logS -0.83 ALOGPS Water Solubility 2.83e+01 g/l ALOGPS logP -5.1 ChemAxon IUPAC Name (2S)-2-amino-4-(3-aminopropanamido)butanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-4-(3-aminopropanamido)butanoic acid ChemAxon Molecular Weight 189.2123 ChemAxon Monoisotopic Weight 189.111341361 ChemAxon SMILES NCCC(=O)NCC[C@H](N)C(O)=O ChemAxon Molecular Formula C7H15N3O3 ChemAxon InChI InChI=1S/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/t5-/m0/s1 ChemAxon InChIKey InChIKey=ZTTQHTAQUGLWNQ-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 118.44 ChemAxon Refractivity 46.07 ChemAxon Polarizability 19.52 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.35 ChemAxon pKa (strongest basic) 9.41 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936619 PubChem Substance 46506230 PDB 193 "
drug:(2s)-Amino(4-Hydroxyphenyl)Acetic Acid	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Alpha Amino Acids and Derivatives Phenols and Derivatives Polyols Polyamines Enols Carboxylic Acids Enolates Monoalkylamines phenol derivative polyol carboxylic acid derivative polyamine carboxylic acid enol enolate primary amine primary aliphatic amine amine organonitrogen compound logP -2.4 ALOGPS logS -1.4 ALOGPS Water Solubility 7.44e+00 g/l ALOGPS logP -1.8 ChemAxon IUPAC Name (2S)-2-amino-2-(4-hydroxyphenyl)acetic acid ChemAxon Traditional IUPAC Name 4-hydroxyphenylglycine ChemAxon Molecular Weight 167.162 ChemAxon Monoisotopic Weight 167.058243159 ChemAxon SMILES N[C@H](C(O)=O)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C8H9NO3 ChemAxon InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 ChemAxon InChIKey InChIKey=LJCWONGJFPCTTL-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 83.55 ChemAxon Refractivity 42.34 ChemAxon Polarizability 16.18 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.74 ChemAxon pKa (strongest basic) 8.75 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 36143 PubChem Substance 46508228 PDB D4P "
drug:(2s)-Hydroxy(4-Hydroxyphenyl)Ethanenitrile	" experimental This compound belongs to the benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group. Benzyl Cyanides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzyl Cyanides Phenols and Derivatives Secondary Alcohols Cyanohydrins Enols Polyamines phenol derivative cyanohydrin secondary alcohol carbonitrile nitrile polyamine enol alcohol organonitrogen compound logP 0.73 ALOGPS logS -1.2 ALOGPS Water Solubility 8.37e+00 g/l ALOGPS logP 0.65 ChemAxon IUPAC Name (2S)-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile ChemAxon Traditional IUPAC Name (2S)-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile ChemAxon Molecular Weight 149.1467 ChemAxon Monoisotopic Weight 149.047678473 ChemAxon SMILES O[C@H](C#N)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C8H7NO2 ChemAxon InChI InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1 ChemAxon InChIKey InChIKey=HOOOPXDSCKBLFG-MRVPVSSYSA-N ChemAxon Polar Surface Area (PSA) 64.25 ChemAxon Refractivity 39.66 ChemAxon Polarizability 14.53 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.46 ChemAxon pKa (strongest basic) -4.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 16660 PubChem Compound 440104 PubChem Substance 46509050 PDB DHR BE0004111 Lactase-like protein Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lactase-like protein Carbohydrate transport and metabolism LCTL 15q22.31 Endoplasmic reticulum membrane 542-562 8.12 65087.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:15583 GeneCards LCTL GenBank Gene Database AY358729 GenBank Protein Database 37182579 UniProtKB Q6UWM7 UniProt Accession LCTL_HUMAN Klotho/lactase-phlorizin hydrolase-related protein >Lactase-like protein MKPVWVATLLWMLLLVPRLGAARKGSPEEASFYYGTFPLGFSWGVGSSAYQTEGAWDQDG KGPSIWDVFTHSGKGKVLGNETADVACDGYYKVQEDIILLRELHVNHYRFSLSWPRLLPT GIRAEQVNKKGIEFYSDLIDALLSSNITPIVTLHHWDLPQLLQVKYGGWQNVSMANYFRD YANLCFEAFGDRVKHWITFSDPRAMAEKGYETGHHAPGLKLRGTGLYKAAHHIIKAHAKA WHSYNTTWRSKQQGLVGISLNCDWGEPVDISNPKDLEAAERYLQFCLGWFANPIYAGDYP QVMKDYIGRKSAEQGLEMSRLPVFSLQEKSYIKGTSDFLGLGHFTTRYITERNYPSRQGP SYQNDRDLIELVDPNWPDLGSKWLYSVPWGFRRLLNFAQTQYGDPPIYVMENGASQKFHC TQLCDEWRIQYLKGYINEMLKAIKDGANIKGYTSWSLLDKFEWEKGYSDRYGFYYVEFND RNKPRYPKASVQYYKKIIIANGFPNPREVESWYLKALETCSINNQMLAAEPLLSHMQMVT EIVVPTVCSLCVLITAVLLMLLLRRQS >1704 bp ATGAAGCCAGTGTGGGTCGCCACCCTTCTGTGGATGCTACTGCTGGTGCCCAGGCTGGGG GCCGCCCGGAAGGGGTCCCCAGAAGAGGCCTCCTTCTACTATGGAACCTTCCCTCTTGGC TTCTCCTGGGGCGTGGGCAGTTCTGCCTACCAGACGGAGGGCGCCTGGGACCAGGACGGG AAAGGGCCTAGCATCTGGGACGTCTTCACACACAGTGGGAAGGGGAAAGTGCTTGGGAAT GAGACGGCAGATGTAGCCTGTGACGGCTACTACAAGGTCCAGGAGGACATCATTCTGCTG AGGGAACTGCACGTCAACCACTACCGATTCTCCCTGTCTTGGCCCCGGCTCCTGCCCACA GGCATCCGAGCCGAGCAGGTGAACAAGAAGGGAATCGAATTCTACAGTGATCTTATCGAT GCCCTTCTGAGCAGCAACATCACTCCCATCGTGACCTTGCACCACTGGGATCTGCCACAG CTGCTCCAGGTCAAATACGGTGGGTGGCAGAATGTGAGCATGGCCAACTACTTCAGAGAC TACGCCAACCTGTGCTTTGAGGCCTTTGGGGACCGTGTGAAGCACTGGATCACGTTCAGT GATCCTCGGGCAATGGCAGAAAAAGGCTATGAGACGGGCCACCATGCGCCGGGCCTGAAG CTCCGCGGCACCGGCCTGTACAAGGCAGCACACCACATCATTAAGGCCCACGCCAAAACC TGGCATTCTTATAACACCACGTGGCGCAGCAAGCAGCAAGGTCTGGTGGGAATTTCACTG AACTGTGACTGGGGGGAACCTGTGGACATTAGTAACCCCAAGGACCTAGAGGCTGCCGAG AGATACCTACAGTTCTGTCTGGGCTGGTTTGCCAACCCCATTTATGCCGGTGACTACCCC CAAGTCATGAAGGACTACATTGGAAGAAAGAGTGCAGAGCAAGGCCTGGAGATGTCGAGG TTACCGGTGTTCTCACTCCAGGAGAAGAGCTACATTAAAGGCACATCCGATTTCTTGGGA TTAGGTCATTTTACTACTCGGTACATCACGGAAAGGAACTACCCCTCCCGCCAGGGGCCC AGCTACCAGAACGATCGTGACTTGATAGAGCTGGTTGACCCAAACTGGCCAGATCTGGGG TCTAAATGGCTATATTCTGTGCCATGGGGATTTAGGAGGCTCCTTAACTTTGCTCAGACT CAATACGGTGATCCTCCCATATATGTGATGGAAAATGGAGCATCTCAAAAATTCCACTGT ACTCAATTATGTGATGAGTGGAGAATTCAATACCTTAAAGGATACATAAATGAAATGCTA AAAGCTATAAAAGATGGTGCTAATATAAAGGGGTATACTTCCTGGTCTCTGTTGGATAAG TTTGAATGGGAGAAAGGATACTCAGATAGATATGGATTCTACTATGTTGAATTTAACGAC AGAAATAAGCCTCGCTATCCAAAGGCTTCAGTTCAATATTACAAGAAGATTATCATTGCC AATGGGTTTCCCAATCCAAGAGAGGTGGAAAGTTGGTACCTCAAAGCTTTGGAAACTTGC TCTATCAACAATCAGATGCTTGCTGCAGAGCCTTTGCTAAGTCACATGCAAATGGTTACG GAGATCGTGGTACCCACTGTCTGCTCCCTCTGTGTCCTCATCACTGCTGTTCTACTAATG CTCCTCCTGAGGAGGCAGAGCTGA PF00232 Glyco_hydro_1 function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function hydrolase activity process physiological process process metabolism process macromolecule metabolism process carbohydrate metabolism "
drug:(2s)-Pyrrolidin-2-Ylmethylamine	" experimental This compound belongs to the pyrrolidines. These are compounds containing a pyrrolidine ring, which is a five-member saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Pyrrolidines Organic Compounds Heterocyclic Compounds Pyrrolidines Polyamines Dialkylamines Monoalkylamines polyamine secondary aliphatic amine secondary amine primary aliphatic amine primary amine amine organonitrogen compound logP -0.69 ALOGPS logS 0.63 ALOGPS Water Solubility 4.27e+02 g/l ALOGPS logP -0.52 ChemAxon IUPAC Name (2S)-pyrrolidin-2-ylmethanamine ChemAxon Traditional IUPAC Name (2S)-pyrrolidin-2-ylmethanamine ChemAxon Molecular Weight 100.1622 ChemAxon Monoisotopic Weight 100.100048394 ChemAxon SMILES NC[C@@H]1CCCN1 ChemAxon Molecular Formula C5H12N2 ChemAxon InChI InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1 ChemAxon InChIKey InChIKey=AUKXFNABVHIUAC-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 38.05 ChemAxon Refractivity 29.85 ChemAxon Polarizability 11.94 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest basic) 10.97 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 44632 PubChem Compound 2734054 PubChem Substance 46504802 PDB P2Y BE0000854 Dipeptidyl peptidase 4 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(2s,3r)-1-Amino-2-Methylbutane-2,3-Diol	" experimental This compound belongs to the tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Tertiary Alcohols Organic Compounds Organooxygen Compounds Alcohols and Polyols Tertiary Alcohols Secondary Alcohols 1,2-Diols 1,2-Aminoalcohols Polyamines Monoalkylamines 1,2-aminoalcohol secondary alcohol 1,2-diol polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -0.93 ALOGPS logS 0.69 ALOGPS Water Solubility 5.85e+02 g/l ALOGPS logP -1.2 ChemAxon IUPAC Name (2S,3S)-1-amino-2-methylbutane-2,3-diol ChemAxon Traditional IUPAC Name (2S,3S)-1-amino-2-methylbutane-2,3-diol ChemAxon Molecular Weight 119.1622 ChemAxon Monoisotopic Weight 119.094628665 ChemAxon SMILES C[C@H](O)[C@@](C)(O)CN ChemAxon Molecular Formula C5H13NO2 ChemAxon InChI InChI=1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5-/m0/s1 ChemAxon InChIKey InChIKey=CNLUNMTZBAHKFI-WHFBIAKZSA-N ChemAxon Polar Surface Area (PSA) 66.48 ChemAxon Refractivity 31.23 ChemAxon Polarizability 12.91 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.61 ChemAxon pKa (strongest basic) 9.27 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936508 PubChem Substance 46504694 PDB TSI "
drug:(2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Naphthalenes Phenethylamines Secondary Alcohols Secondary Carboxylic Acid Amides Thioethers Polyamines Carboxylic Acids Enolates Monoalkylamines Aldehydes phenethylamine benzene carboxamide group secondary carboxylic acid amide secondary alcohol polyamine enolate carboxylic acid thioether organonitrogen compound amine primary amine primary aliphatic amine alcohol aldehyde logP 2.55 ALOGPS logS -4.6 ALOGPS Water Solubility 9.18e-03 g/l ALOGPS logP 2.24 ChemAxon IUPAC Name (2S,3S)-3-amino-5-(ethylsulfanyl)-2-hydroxy-N-[(1S)-1-(naphthalen-1-yl)ethyl]pentanamide ChemAxon Traditional IUPAC Name (2S,3S)-3-amino-5-(ethylsulfanyl)-2-hydroxy-N-[(1S)-1-(naphthalen-1-yl)ethyl]pentanamide ChemAxon Molecular Weight 346.487 ChemAxon Monoisotopic Weight 346.171498776 ChemAxon SMILES [H][C@](N)(CCSCC)[C@]([H])(O)C(=O)N[C@@]([H])(C)C1=C2C=CC=CC2=CC=C1 ChemAxon Molecular Formula C19H26N2O2S ChemAxon InChI InChI=1S/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/t13-,17-,18-/m0/s1 ChemAxon InChIKey InChIKey=AIIOXZPEXXZCML-KKXDTOCCSA-N ChemAxon Polar Surface Area (PSA) 75.35 ChemAxon Refractivity 100.55 ChemAxon Polarizability 38.96 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.59 ChemAxon pKa (strongest basic) 8.75 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5287684 PubChem Substance 46508224 ChemSpider 4450002 PDB AO1 BE0001534 Methionine aminopeptidase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Methionine aminopeptidase 2 Translation, ribosomal structure and biogenesis Removes the amino-terminal methionine from nascent proteins METAP2 12q22 Cytoplasmic None 5.57 52892.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:16672 GenAtlas METAP2 GeneCards METAP2 GenBank Gene Database U29607 GenBank Protein Database 903982 UniProtKB P50579 UniProt Accession MAP2_HUMAN EC 3.4.11.18 Initiation factor 2-associated 67 kDa glycoprotein MetAP 2 p67 p67eIF2 Peptidase M 2 >Methionine aminopeptidase 2 MAGVEEVAASGSHLNGDLDPDDREEGAASTAEEAAKKKRRKKKKSKGPSAAGEQEPDKES GASVDEVARQLERSALEDKERDEDDEDGDGDGDGATGKKKKKKKKKRGPKVQTDPPSVPI CDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVR KYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTT VLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDV GEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEV YAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWL DRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY >1437 bp ATGGCGGGCGTGGAGGAGGTAGCGGCCTCCGGGAGCCACCTGAATGGCGACCTGGATCCA GACGACAGGGAAGAAGGAGCTGCCTCTACGGCTGAGGAAGCAGCCAAGAAAAAAAGACGA AAGAAGAAGAAGAGCAAAGGGCCTTCTGCAGCAGGGGAACAGGAACCTGATAAAGAATCA GGAGCCTCAGTGGATGAAGTAGCAAGACAGTTGGAAAGATCAGCATTGGAAGATAAAGAA AGAGATGAAGATGATGAAGATGGAGATGGCGATGGAGATGGAGCAACTGGAAAGAAGAAG AAAAAGAAGAAGAAGAAGAGAGGACCAAAAGTTCAAACAGACCCTCCCTCAGTTCCAATA TGTGACCTGTATCCTAATGGTGTATTTCCCAAAGGACAAGAATGCGAATACCCACCCACA CAAGATGGGCGAACAGCTGCTTGGAGAACTACAAGTGAAGAAAAGAAAGCATTAGATCAG GCAAGTGAAGAGATTTGGAATGATTTTCGAGAAGCTGCAGAAGCACATCGACAAGTTAGA AAATACGTAATGAGCTGGATCAAGCCTGGGATGACAATGATAGAAATCTGTGAAAAGTTG GAAGACTGTTCACGCAAGTTAATAAAAGAGAATGGATTAAATGCAGGCCTGGCATTTCCT ACTGGATGTTCTCTCAATAATTGTGCTGCCCATTATACTCCCAATGCCGGTGACACAACA GTATTACAGTATGATGACATCTGTAAAATAGACTTTGGAACACATATAAGTGGTAGGATT ATTGACTGTGCTTTTACTGTCACTTTTAATCCCAAATATGATACGTTATTAAAAGCTGTA AAAGATGCTACTAACACTGGAATAAAGTGTGCTGGAATTGATGTTCGTCTGTGTGATGTT GGTGAGGCCATCCAAGAAGTTATGGAGTCCTATGAAGTTGAAATAGATGGGAAGACATAT CAAGTGAAACCAATCCGTAATCTAAATGGACATTCAATTGGGCAATATAGAATACATGCT GGAAAAACAGTGCCGATTGTGAAAGGAGGGGAGGCAACAAGAATGGAGGAAGGAGAAGTA TATGCAATTGAAACCTTTGGTAGTACAGGAAAAGGTGTTGTTCATGATGATATGGAATGT TCACATTACATGAAAAATTTTGATGTTGGACATGTGCCAATAAGGCTTCCAAGAACAAAA CACTTGTTAAATGTCATCAATGAAAACTTTGGAACCCTTGCCTTCTGCCGCAGATGGCTG GATCGCTTGGGAGAAAGTAAATACTTGATGGCTCTGAAGAATCTGTGTGACTTGGGCATT GTAGATCCATATCCACCATTATGTGACATTAAAGGATCATATACAGCGCAATTTGAACAT ACCATCCTGTTGCGTCCAACATGTAAAGAAGTTGTCAGCAGAGGAGATGACTATTAA PF00557 Peptidase_M24 function peptidase activity function metallopeptidase activity function exopeptidase activity function metalloexopeptidase activity function catalytic activity function aminopeptidase activity function methionyl aminopeptidase activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:(2s,3s)-1,4-Dimercaptobutane-2,3-Diol	"A reagent commonly used in biochemical studies as a protective agent to prevent the oxidation of SH (thiol) groups and for reducing disulphides to dithiols. [PubChem]"
drug:(2s,3s)-Trans-2,3-Dihydro-3-Hydroxyanthranilic Acid	" experimental This compound belongs to the cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Cyclic Alcohols and Derivatives Organic Compounds Organooxygen Compounds Alcohols and Polyols Cyclic Alcohols and Derivatives Secondary Alcohols Polyamines Enolates Carboxylic Acids Monoalkylamines carboxylic acid derivative enolate carboxylic acid polyamine primary amine amine primary aliphatic amine organonitrogen compound logP -2.4 ALOGPS logS -0.38 ALOGPS Water Solubility 6.54e+01 g/l ALOGPS logP -3.1 ChemAxon IUPAC Name (5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid ChemAxon Traditional IUPAC Name (5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid ChemAxon Molecular Weight 155.1513 ChemAxon Monoisotopic Weight 155.058243159 ChemAxon SMILES N[C@H]1[C@H](O)C=CC=C1C(O)=O ChemAxon Molecular Formula C7H9NO3 ChemAxon InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1 ChemAxon InChIKey InChIKey=XBTXTLKLSHACSS-PHDIDXHHSA-N ChemAxon Polar Surface Area (PSA) 83.55 ChemAxon Refractivity 40.22 ChemAxon Polarizability 14.68 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.77 ChemAxon pKa (strongest basic) 9.38 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 60844 PubChem Compound 46936304 PubChem Substance 46505773 ChemSpider 10465779 PDB HHA BE0001548 Trans-2,3-dihydro-3-hydroxyanthranilate isomerase Pseudomonas fluorescens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Trans-2,3-dihydro-3-hydroxyanthranilate isomerase Involved in antibiotic biosynthesis activity Isomerase that catalyzes the condensation of two molecules of trans-2,3-dihydro-3-hydroxyanthranilic acid (DHHA) into the phenazine ring system. The final product is not yet known phzF None 6.12 30054.0 Pseudomonas fluorescens GenBank Gene Database L48616 GenBank Protein Database 1045018 UniProtKB Q51792 UniProt Accession PHZF_PSEFL EC 5.1.-.- >Phenazine biosynthesis protein phzF MHNYVIIDAFASVPLEGNPVAVFFDADDLPPAQMQRIAREMNLSESTFVLKPRNGGDALI RIFTPVNELPFAGHPLLGTAIALGAHTDNHRLYLETQMGTIAFELERQNGSVIAASMDQP IPTWTALGRDAELLKALGISDSTFPIEIYHNGPRHVFVGLPSIDALSALHPDHRALSNFH DMAINCFAGAGRRWRSRMFSPAYGVVEDAATGSAAGPLAIHLARHGQIEFGQPVEILQGV EIGRPSLMFAKAEGRAEQLTRVEVSGNGVTFGRGTIVL >837 bp ATGCACAACTACGTCATTATCGACGCCTTTGCCAGCGTCCCGCTGGAAGGCAATCCGGTC GCGGTGTTCTTTGACGCCGATGATTTACCGCCCGCGCAAATGCAGCGCATCGCCCGAGAA ATGAACCTCTCGGAGAGCACTTTTGTGCTCAAGCCGCGCAACGGTGGAGATGCGCTGATC CGGATTTTCACACCGGTCAACGAACTGCCTTTTGCCGGGCACCCGTTGCTGGGTACGGCC ATTGCCCTGGGAGCACATACCGACAACCACCGGCTGTATCTGGAAACCCAGATGGGCACC ATCGCCTTTGAACTGGAGCGCCAGAACGGCAGCGTTATCGCCGCCAGCATGGACCAGCCG ATCCCGACCTGGACGGCCCTGGGGCGTGACGCTGAACTGCTCAAGGCCTTGGGCATCAGT GATTCGACCTTTCCCATCGAGATCTATCACAACGGCCCGCGCCATGTGTTTGTCGGCCTG CCGAGCATTGACGCGTTATCGGCCCTGCACCCCGACCACCGTGCACTGTCCAACTTCCAT GACATGGCGATCAACTGTTTTGCCGGCGCAGGACGACGCTGGCGCAGCCGCATGTTCTCA CCGGCCTACGGCGTTGTGGAGGATGCGGCCACAGGCTCCGCCGCCGGACCATTGGCGATT CATCTGGCGCGCCATGGCCAGATTGAGTTTGGCCAGCCAGTCGAGATTTTACAGGGTGTG GAAATCGGCCGCCCCTCACTGATGTTCGCCAAAGCTGAGGGCCGCGCCGAGCAACTGACG CGAGTCGAGGTATCAGGTAATGGCGTTACATTTGGACGGGGGACCATCGTGCTATGA PF02567 PhzC-PhzF function catalytic activity process physiological process process metabolism process biosynthesis "
drug:(2s,3s)-Trans-Dihydroquercetin	" 480-18-2 experimental This compound belongs to the flavanonols. These are compounds containing a flavan-3-one moiety, whose structure is characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing an hydroxyl group and a ketone at the carbon C2 and C3, respectively. Flavanonols Organic Compounds Phenylpropanoids and Polyketides Flavonoids Flavans Chromones Resorcinols Catechols Alkyl Aryl Ethers Ketones Secondary Alcohols Polyols Polyamines Enols chromone chromane benzopyran resorcinol 1,2-diphenol alkyl aryl ether phenol derivative benzene ketone secondary alcohol polyol polyamine ether enol carbonyl group alcohol logP 1.07 ALOGPS logS -2.4 ALOGPS Water Solubility 1.16e+00 g/l ALOGPS logP 1.82 ChemAxon IUPAC Name (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one ChemAxon Traditional IUPAC Name (+)-taxifolin ChemAxon Molecular Weight 304.2516 ChemAxon Monoisotopic Weight 304.058302738 ChemAxon SMILES O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C(O)=C1 ChemAxon Molecular Formula C15H12O7 ChemAxon InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 ChemAxon InChIKey InChIKey=CXQWRCVTCMQVQX-LSDHHAIUSA-N ChemAxon Polar Surface Area (PSA) 127.45 ChemAxon Refractivity 74.61 ChemAxon Polarizability 29.03 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 7.8 ChemAxon pKa (strongest basic) -3.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon logP 0.95 PERRISSOUD,D & TESTA,B (1986) ChEBI 17948 PubChem Compound 439533 PubChem Substance 46508033 KEGG Compound C01617 ChemSpider 458 PDB DH2 "
drug:(2s,3s,8s,9s)-3-Amino-9-Methoxy-2,6,8-Trimethyl-10-Phenyldeca-4,6-Dienoic Acid	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Carbocyclic Fatty Acids Amino Fatty Acids Branched Fatty Acids Benzene and Substituted Derivatives Unsaturated Fatty Acids Carboxylic Acids Enolates Ethers Polyamines Monoalkylamines Alcohols and Polyols benzene enolate ether polyamine carboxylic acid primary amine amine primary aliphatic amine alcohol organonitrogen compound logP 0.71 ALOGPS logS -4.6 ALOGPS Water Solubility 8.13e-03 g/l ALOGPS logP 1.41 ChemAxon IUPAC Name (2S,3R,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid ChemAxon Traditional IUPAC Name (2S,3R,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid ChemAxon Molecular Weight 331.4492 ChemAxon Monoisotopic Weight 331.214743799 ChemAxon SMILES CO[C@H](CC1=CC=CC=C1)[C@H](C)\C=C(/C)\C=C\[C@@H](N)[C@H](C)C(O)=O ChemAxon Molecular Formula C20H29NO3 ChemAxon InChI InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16+,18-,19-/m1/s1 ChemAxon InChIKey InChIKey=HJVCHYDYCYBBQX-KMEQPPCFSA-N ChemAxon Polar Surface Area (PSA) 72.55 ChemAxon Refractivity 99.17 ChemAxon Polarizability 37.92 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.01 ChemAxon pKa (strongest basic) 10.01 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46936237 PubChem Substance 46508299 ChemSpider 3676461 PDB MFD "
drug:(2s,4r)-1-Acetyl-N-[(1s)-4-[(Aminoiminomethyl)Amino]-1-(2-Benzothiazolylcarbonyl)Butyl]-4-Hydroxy-2-Pyrrolidinecarboxamide	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzothiazoles Pyrrolidinecarboxamides Benzene and Substituted Derivatives Thiazoles Tertiary Carboxylic Acid Amides Secondary Carboxylic Acid Amides Tertiary Amines Ketones Guanidines Secondary Alcohols Polyamines Enolates Carboxylic Acids Amidines 1,3-benzothiazole pyrrolidine-2-carboxamide pyrrolidine carboxylic acid or derivative benzene tertiary carboxylic acid amide azole pyrrolidine thiazole carboxamide group tertiary amine guanidine secondary carboxylic acid amide ketone secondary alcohol amidine polyamine enolate carboxylic acid amine carbonyl group alcohol organonitrogen compound logP 0.1 ALOGPS logS -3.5 ALOGPS Water Solubility 1.34e-01 g/l ALOGPS logP -1.1 ChemAxon IUPAC Name (2S,4S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S,4S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide ChemAxon Molecular Weight 446.523 ChemAxon Monoisotopic Weight 446.17362404 ChemAxon SMILES CC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)C1=NC2=C(S1)C=CC=C2 ChemAxon Molecular Formula C20H26N6O4S ChemAxon InChI InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15-/m0/s1 ChemAxon InChIKey InChIKey=VXDAVYUFYPFGDX-CFVMTHIKSA-N ChemAxon Polar Surface Area (PSA) 161.5 ChemAxon Refractivity 124.04 ChemAxon Polarizability 46.65 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.37 ChemAxon pKa (strongest basic) 11.72 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936500 PubChem Substance 46509114 PDB ABB BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(2s,4s)-Alpha-Campholinic Acid	" experimental This compound belongs to the iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Iridoids and Derivatives Organic Compounds Lipids Prenol Lipids Monoterpenes Monocyclic Monoterpenes Ketones Polyamines Carbonyl Hydrates ketone polyamine carbonyl hydrate carbonyl group logP 0.76 ALOGPS logS -0.67 ALOGPS Water Solubility 3.99e+01 g/l ALOGPS logP 0.88 ChemAxon IUPAC Name (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one ChemAxon Traditional IUPAC Name (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one ChemAxon Molecular Weight 186.2481 ChemAxon Monoisotopic Weight 186.125594442 ChemAxon SMILES [H][C@@]1(C)C(=O)C[C@@]([H])(CC(O)O)C1(C)C ChemAxon Molecular Formula C10H18O3 ChemAxon InChI InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1 ChemAxon InChIKey InChIKey=KAXFPJKKGITBPU-RQJHMYQMSA-N ChemAxon Polar Surface Area (PSA) 57.53 ChemAxon Refractivity 49.46 ChemAxon Polarizability 20.33 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 12.55 ChemAxon pKa (strongest basic) -3.7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5287884 PubChem Substance 46506193 ChemSpider 4450169 PDB CAX BE0002845 6-oxocamphor hydrolase Rhodococcus sp. # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 6-oxocamphor hydrolase Involved in catalytic activity camK None 4.72 28484.0 Rhodococcus sp. GenBank Gene Database AF323755 UniProtKB Q93TU6 UniProt Accession CAMK_RHOSO >6-oxocamphor hydrolase MKQLATPFQEYSQKYENIRLERDGGVLLVTVHTEGKSLVWTSTAHDELAYCFHDIACDRE NKVVILTGTGPSFCNEIDFTSFNLGTPHDWDEIIFEGQRLLNNLLSIEVPVIAAVNGPVT NHPEIPVMSDIVLAAESATFQDGPHFPSGIVPGDGAHVVWPHVLGSNRGRYFLLTGQELD ARTALDYGAVNEVLSEQELLPRAWELARGIAEKPLLARRYARKVLTRQLRRVMEADLSLG LAHEALAAIDLGMESEQ >774 bp ATGAAGCAATTGGCCACCCCCTTCCAGGAGTACTCACAGAAGTACGAGAACATCCGCCTC GAACGAGACGGCGGCGTCCTCCTGGTCACCGTCCACACCGAAGGCAAGAGCCTGGTGTGG ACCTCAACCGCACACGACGAGCTGGCCTACTGCTTCCACGACATCGCGTGCGACCGGGAG AACAAGGTCGTCATCCTCACCGGCACCGGCCCCTCGTTCTGCAACGAGATCGACTTCACC TCGTTCAACCTCGGCACCCCGCACGACTGGGACGAGATCATCTTCGAAGGCCAGCGTCTG CTCAACAACCTGCTGAGTATCGAGGTGCCGGTCATCGCGGCGGTCAACGGACCGGTGACC AACCACCCGGAGATCCCCGTCATGTCGGACATCGTCCTCGCCGCGGAGTCCGCCACCTTC CAGGACGGACCGCACTTCCCTTCCGGCATCGTGCCCGGGGACGGCGCCCACGTGGTGTGG CCGCACGTGCTGGGCTCGAACCGTGGACGCTACTTCCTGCTGACCGGCCAGGAACTCGAT GCTCGCACCGCCCTCGACTACGGCGCGGTCAACGAGGTCCTGTCCGAGCAGGAGCTGCTG CCCCGCGCCTGGGAGCTCGCCCGCGGTATCGCCGAGAAACCGCTCCTGGCCCGCCGGTAC GCCCGCAAGGTGCTGACCCGTCAGCTGCGGCGGGTCATGGAAGCCGACCTGAGTCTCGGC CTCGCGCACGAAGCGCTCGCCGCCATCGATCTGGGAATGGAGTCCGAACAGTGA PF00378 ECH function catalytic activity process physiological process process metabolism "
drug:(2s,5r,6r)-6-{[(6r)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Penicillins N-acyl-alpha Amino Acids Alpha Amino Acid Amides N-acyl Amines Heterocyclic Fatty Acids Dicarboxylic Acids and Derivatives Tertiary Carboxylic Acid Amides Thiazolidines Tertiary Amines Azetidines Secondary Carboxylic Acid Amides Hemiaminals Enolates Carboxylic Acids Carboxylic Acid Salts Polyamines Aminals Thioethers penicillin n-acyl-alpha-amino acid n-acyl-alpha amino acid or derivative n-acyl-amine alpha-amino acid amide alpha-amino acid or derivative penam dicarboxylic acid derivative tertiary carboxylic acid amide thiazolidine azetidine carboxamide group secondary carboxylic acid amide tertiary amine hemiaminal lactam thioether enolate aminal carboxylic acid polyamine carboxylic acid salt amine organonitrogen compound logP -1.4 ALOGPS logS -2.4 ALOGPS Water Solubility 1.97e+00 g/l ALOGPS logP -4.2 ChemAxon IUPAC Name (2R,5S,6R)-6-[(6R)-6-(2-azaniumylacetamido)-6-carboxylatohexanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate ChemAxon Traditional IUPAC Name (2R,5S,6R)-6-[(6R)-6-(2-aminioacetamido)-6-carboxylatohexanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate ChemAxon Molecular Weight 429.468 ChemAxon Monoisotopic Weight 429.144394864 ChemAxon SMILES CC1(C)S[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@@H]1C([O-])=O ChemAxon Molecular Formula C17H25N4O7S ChemAxon InChI InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/t8-,11-,12-,14+/m1/s1 ChemAxon InChIKey InChIKey=LDJWRKFRKCXUDO-PBFTVQBMSA-M ChemAxon Polar Surface Area (PSA) 186.41 ChemAxon Refractivity 133.42 ChemAxon Polarizability 42.23 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.09 ChemAxon pKa (strongest basic) 8.14 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936796 PubChem Substance 46504856 PDB HEL BE0001349 D-alanyl-D-alanine carboxypeptidase Streptomyces sp. (strain R61) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown D-alanyl-D-alanine carboxypeptidase Involved in cell wall peptidoglycan synthesis Catalyzes distinct carboxypeptidation and transpeptidation reactions during the last stages of wall peptidoglycan synthesis. Mistaking a beta-lactam antibiotic molecule for a normal substrate (i.e., a D-alanyl-D-alanine- terminated peptide), it becomes immobilized in the form of a long- lived, serine-ester-linked acyl enzyme and thus behave as penicillin-binding protein (PBP) Secreted protein None 6.03 42917.0 Streptomyces sp. (strain R61) GenBank Gene Database X05109 GenBank Protein Database 515050 UniProtKB P15555 UniProt Accession DAC_STRSR D-alanyl-D-alanine carboxypeptidase precursor DD- peptidase DD-carboxypeptidase EC 3.4.16.4 >D-alanyl-D-alanine carboxypeptidase precursor MVSGTVGRGTALGAVLLALLAVPAQAGTAAAADLPAPDDTGLQAVLHTALSQGAPGAMVR VDDNGTIHQLSEGVADRATGRAITTTDRFRVGSVTKSFSAVVLLQLVDEGKLDLDASVNT YLPGLLPDDRITVRQVMSHRSGLYDYTNDMFAQTVPGFESVRNKVFSYQDLITLSLKHGV TNAPGAAYSYSNTNFVVAGMLIEKLTGHSVATEYQNRIFTPLNLTDTFYVHPDTVIPGTH ANGYLTPDEAGGALVDSTEQTVSWAQSAGAVISSTQDLDTFFSALMSGQLMSAAQLAQMQ QWTTVNSTQGYGLGLRRRDLSCGISVYGHTGTVQGYYTYAFASKDGKRSVTALANTSNNV NVLNTMARTLESAFCGKPTTAKLRSATSSATTVERHEDIAPGIARD >1221 bp ATGGTCTCAGGAACGGTGGGCAGAGGTACGGCGCTGGGCGCGGTGCTGTTGGCCCTCCTC GCAGTCCCCGCACAGGCCGGCACCGCCGCGGCCGCGGATCTGCCGGCACCCGACGACACC GGTCTGCAGGCGGTGCTGCACACGGCCCTTTCCCAGGGAGCCCCCGGTGCGATGGTGCGG GTCGACGACAACGGCACGATCCACCAGTTGTCGGAGGGAGTCGCCGACCGGGCCACCGGG CGTGCGATCACCACGACCGACCGGTTCCGCGTCGGCAGCGTCACCAAGAGCTTCTCCGCC GTGGTCCTGCTGCAACTGGTGGACGAGGGCAAGCTCGACCTGGACGCTTCGGTGAACACC TATCTGCCCGGGCTGCTGCCCGACGACCGGATCACCGTGCGTCAGGTGATGAGCCACCGC AGTGGGCTGTACGACTACACCAACGACATGTTCGCGCAGACGGTCCCGGGCTTCGAGTCC GTCCGCAACAAGGTCTTCAGCTACCAGGACCTGATCACCCTGTCCCTCAAGCACGGGGTC ACCAACGCACCGGGCGCGGCCTATTCATACTCCAACACGAACTTCGTCGTCGCGGGCATG CTCATCGAGAAGCTCACCGGCCACTCCGTGGCCACGGAGTACCAGAACCGCATCTTCACG CCGCTGAACCTGACCGACACCTTCTACGTGCACCCCGACACCGTCATCCCGGGCACCCAC GCCAACGGCTACCTCACGCCGGACGAGGCCGGTGGGGCCCTGGTCGACTCCACCGAGCAG ACGGTGTCGTGGGCGCAGAGCGCGGGCGCGGTCATCTCCAGCACGCAGGACCTGGACACG TTCTTCTCCGCGTTGATGAGCGGGCAGCTCATGTCCGCCGCGCAGCTCGCGCAGATGCAG CAGTGGACGACGGTCAACAGCACCCAGGGGTACGGCCTCGGCCTGCGCCGCCGTGACCTG TCCTGCGGTATCTCGGTGTACGGCCACACGGGCACCGTGCAGGGCTACTACACGTACGCC TTCGCCTCGAAGGACGGCAAGCGCAGCGTCACCGCGCTCGCCAACACCTCGAACAACGTG AACGTGCTGAACACGATGGCCCGCACGCTGGAATCCGCGTTCTGCGGCAAGCCGACGACC GCGAAGCTGCGCAGCGCGACCTCCTCGGCGACCACCGTGGAGCGCCACGAGGACATCGCG CCGGGTATCGCCCGCGACTGA PF00144 Beta-lactamase process response to chemical stimulus process response to drug process response to antibiotic process response to stimulus process response to abiotic stimulus "
drug:(2s,5s)-5-Carboxymethylproline	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrrolidine Carboxylic Acids Dicarboxylic Acids and Derivatives Enolates Polyamines Carboxylic Acids Dialkylamines Alcohols and Polyols pyrrolidine carboxylic acid pyrrolidine carboxylic acid or derivative dicarboxylic acid derivative pyrrolidine secondary amine polyamine secondary aliphatic amine enolate carboxylic acid amine alcohol organonitrogen compound logP -2.6 ALOGPS logS -0.6 ALOGPS Water Solubility 4.39e+01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2S,5R)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid ChemAxon Traditional IUPAC Name (2S,5R)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid ChemAxon Molecular Weight 173.1665 ChemAxon Monoisotopic Weight 173.068807845 ChemAxon SMILES OC(=O)C[C@H]1CC[C@H](N1)C(O)=O ChemAxon Molecular Formula C7H11NO4 ChemAxon InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5+/m1/s1 ChemAxon InChIKey InChIKey=LIZWYFXJOOUDNV-UHNVWZDZSA-N ChemAxon Polar Surface Area (PSA) 86.63 ChemAxon Refractivity 38.52 ChemAxon Polarizability 16.17 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.51 ChemAxon pKa (strongest basic) 11.33 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 45757 PubChem Compound 25201381 PubChem Substance 46507557 PDB SSC BE0002807 Carbapenam-3-carboxylate synthase Erwinia carotovora unknown Carbapenam-3-carboxylate synthase Involved in asparagine synthase (glutamine-hydrolyzing) activity carA None 5.21 55999.0 Erwinia carotovora GenBank Gene Database U17224 UniProtKB Q9XB61 UniProt Accession CARA_ERWCA >CarA MSNSFCVVYKGSDTDINNIQRDFDGKGEALSNGYLFIEQNGHYQKCEMERGTAYLIGSLY NRTFLIGLAGVWEGEAYLANDAELLALLFTRLGANALALAEGDFCFFIDEPNGELTVITE SRGFSPVHVVQGKKAWMTNSLKLVTAAEGEGALWFEEEALVCQSLMRADTYTPVKNAQRL KPGAVHVLTHDSEGYSFVESRTLTTPASNQLLALPREPLLALIDRYLNAPLEDLAPRFDT VGIPLSGGLDSSLVTALASRHFKKLNTYSIGTELSNEFEFSQQVADALGTHHQMKILSET EVINGIIESIYYNEIFDGLSAEIQSGLFNVYRQAQGQVSCMLTGYGSDLLFGGILKPGAQ YDNPNQLLAEQVYRTRWTGEFATHGASCYGIDIRHPFWSHSLISLCHALHPDYKIFDNEV KNILREYADSLQLLPKDIVWRKKIGIHEGSSVNQAFANVLGSTVDNYQTKSRFTYRVYQA FLRGRLSITDVTPSQLKDLIKKD >1512 bp GTGAGCAATAGTTTTTGCGTTGTTTATAAAGGTTCTGATACCGATATAAATAATATCCAA CGCGACTTCGACGGAAAGGGCGAAGCATTATCTAATGGCTATCTTTTTATCGAACAGAAT GGCCATTATCAGAAGTGTGAGATGGAAAGAGGAACGGCCTACCTGATAGGCTCGCTGTAC AATCGGACGTTTCTGATCGGATTGGCCGGTGTGTGGGAAGGCGAGGCTTATCTGGCAAAT GATGCCGAGCTGTTAGCGTTGCTGTTCACGCGTTTGGGAGCGAATGCACTGGCGCTGGCT GAAGGTGACTTCTGCTTTTTCATTGATGAACCAAACGGCGAATTGACGGTGATTACCGAG TCGCGTGGTTTCTCGCCGGTTCATGTCGTACAGGGCAAAAAAGCCTGGATGACCAATAGC CTTAAACTGGTTACTGCGGCAGAAGGTGAAGGCGCGCTGTGGTTTGAAGAAGAGGCGTTG GTGTGCCAGTCGCTGATGCGAGCGGATACCTATACGCCGGTGAAAAATGCGCAGCGTCTT AAGCCGGGAGCGGTGCATGTTCTTACGCACGATAGCGAAGGTTATTCTTTCGTTGAAAGC CGCACGCTGACCACACCAGCCAGCAACCAATTGTTAGCGCTCCCGCGTGAACCGCTGCTG GCATTGATTGATCGCTACCTTAATGCTCCGCTTGAGGATTTAGCGCCGCGCTTTGATACC GTAGGAATTCCCTTGTCAGGCGGTCTGGATTCCAGCCTGGTAACGGCGCTCGCCAGTCGT CATTTCAAAAAATTGAATACGTATTCGATTGGTACGGAACTCAGCAATGAGTTTGAGTTT TCTCAACAGGTTGCTGATGCACTCGGTACACATCATCAGATGAAAATTCTGTCCGAAACT GAAGTGATCAACGGCATCATCGAATCCATCTATTACAACGAAATATTTGACGGCTTATCC GCTGAAATCCAATCCGGGTTGTTCAATGTCTATCGTCAGGCTCAGGGGCAGGTGTCTTGC ATGCTCACCGGATATGGTTCCGACCTGCTCTTTGGCGGCATACTGAAACCAGGAGCGCAG TATGACAATCCGAATCAGCTGCTTGCCGAGCAAGTGTACCGGACGCGTTGGACAGGGGAG TTTGCTACCCACGGTGCTTCCTGTTACGGCATTGATATTCGCCACCCCTTCTGGAGCCAT TCCCTAATCTCTCTATGTCATGCGCTACATCCTGATTACAAAATTTTCGACAACGAAGTC AAAAACATCCTGCGTGAATACGCCGATTCGCTGCAATTGCTGCCGAAAGACATTGTCTGG CGCAAGAAAATCGGCATTCACGAAGGTTCCTCCGTCAATCAGGCCTTTGCGAATGTTCTC GGGTCAACGGTTGATAACTACCAGACCAAAAGTCGCTTTACCTACCGTGTTTATCAAGCC TTCCTTCGTGGCCGTCTCTCCATTACAGATGTGACGCCCTCTCAGCTTAAAGATCTGATT AAAAAGGATTAA PF00733 Asn_synthase function ligase activity function ligase activity, forming carbon-nitrogen bonds function asparagine synthase (glutamine-hydrolyzing) activity function carbon-nitrogen ligase activity, with glutamine as amido-N-donor function catalytic activity process amino acid and derivative metabolism process aspartate family amino acid metabolism process physiological process process asparagine metabolism process asparagine biosynthesis process metabolism process cellular metabolism process amino acid metabolism "
drug:(2z)-2-(Benzoylamino)-3-[4-(2-Bromophenoxy)Phenyl]-2-Propenoic Acid	" experimental This compound belongs to the bromodiphenyl ethers. These are ether derivatives of bromodiphenyl. Bromodiphenyl Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Bromodiphenyl Ethers N-acyl-alpha Amino Acids Hippuric Acid Derivatives Cinnamic Acids Diarylethers Phenylpropenes Benzoyl Derivatives Phenol Ethers Bromobenzenes Amino Fatty Acids Aryl Bromides Enones Secondary Carboxylic Acid Amides Carboxylic Acids Enamines Polyamines Enolates Organobromides cinnamic acid or derivative cinnamic acid diaryl ether alpha-amino acid or derivative benzamide phenylpropene phenol ether benzoyl bromobenzene aryl bromide aryl halide enone carboxamide group secondary carboxylic acid amide ether enamine carboxylic acid carboxylic acid derivative enolate polyamine organobromide organohalogen amine organonitrogen compound logP 4.72 ALOGPS logS -6.1 ALOGPS Water Solubility 3.56e-04 g/l ALOGPS logP 4.92 ChemAxon IUPAC Name (2Z)-3-[4-(2-bromophenoxy)phenyl]-2-(phenylformamido)prop-2-enoic acid ChemAxon Traditional IUPAC Name (2Z)-3-[4-(2-bromophenoxy)phenyl]-2-(phenylformamido)prop-2-enoic acid ChemAxon Molecular Weight 438.271 ChemAxon Monoisotopic Weight 437.026270652 ChemAxon SMILES OC(=O)C(\NC(=O)C1=CC=CC=C1)=C\C1=CC=C(OC2=CC=CC=C2Br)C=C1 ChemAxon Molecular Formula C22H16BrNO4 ChemAxon InChI InChI=1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14- ChemAxon InChIKey InChIKey=WLPJLQNKCJWAFL-RGEXLXHISA-N ChemAxon Polar Surface Area (PSA) 75.63 ChemAxon Refractivity 110.66 ChemAxon Polarizability 39.99 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.24 ChemAxon pKa (strongest basic) -7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 657131 PubChem Substance 46508533 BindingDB 50166405 PDB PH7 BE0001245 Genome polyprotein HCV # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Genome polyprotein Involved in structural molecule activity NS5B is a RNA-dependent RNA polymerase that plays an essential role in the virus replication Core protein p21:Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass membrane protein 169-189 359-379 726-746 758-778 783-803 814-834 882-902 929-949 1658-1678 1806-1826 1829-1849 1851-1871 1882-1902 2990-3010 8.07 327024.0 HCV GenBank Gene Database D90208 GenBank Protein Database 221611 UniProtKB P26662 UniProt Accession POLG_HCVJA Capsid protein C Core protein p19 EC 2.7.7.48 EC 3.4.21.98 EC 3.4.22.- EC 3.6.1.- EC 3.6.1.15 Envelope glycoprotein E1 Envelope glycoprotein E2 Genome polyprotein [Contains: Core protein p21 gp32 gp35 gp68 gp70 Hepacivirin Non-structural protein 4A Non-structural protein 4B Non-structural protein 5A NS1 NS3P NS4A NS4B NS5A NS5B p21 p23 p27 p56 p68] p7 p70 p8 Protease NS2-3 RNA-directed RNA polymerase Serine protease/NTPase/helicase NS3 >Genome polyprotein [Contains: Core protein p21 MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRATRKTSERSQPRG RRQPIPKARRPEGRTWAQPGYPWPLYGNEGMGWAGWLLSPRGSRPSWGPTDPRRRSRNLG KVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLA LLSCLTIPASAYEVRNVSGIYHVTNDCSNSSIVYEAADMIMHTPGCVPCVRESNFSRCWV ALTPTLAARNSSIPTTTIRRHVDLLVGAAALCSAMYVGDLCGSVFLVSQLFTFSPRRYET VQDCNCSIYPGHVSGHRMAWDMMMNWSPTTALVVSQLLRIPQAVVDMVAGAHWGVLAGLA YYSMVGNWAKVLIVMLLFAGVDGHTHVTGGRVASSTQSLVSWLSQGPSQKIQLVNTNGSW HINRTALNCNDSLQTGFIAALFYAHRFNASGCPERMASCRPIDEFAQGWGPITHDMPESS DQRPYCWHYAPRPCGIVPASQVCGPVYCFTPSPVVVGTTDRFGAPTYSWGENETDVLLLS NTRPPQGNWFGCTWMNSTGFTKTCGGPPCNIGGVGNNTLVCPTDCFRKHPEATYTKCGSG PWLTPRCMVDYPYRLWHYPCTVNFTVFKVRMYVGGVEHRLNAACNWTRGERCDLEDRDRS ELSPLLLSTTEWQILPCSFTTLPALSTGLIHLHRNIVDVQYLYGIGSAVVSFAIKWEYIL LLFLLLADARVCACLWMMLLIAQAEATLENLVVLNAASVAGAHGLLSFLVFFCAAWYIKG RLVPGAAYALYGVWPLLLLLLALPPRAYAMDREMAASCGGAVFVGLVLLTLSPYYKVFLA RLIWWLQYFITRAEAHLQVWVPPLNVRGGRDAIILLTCAVHPELIFDITKLLLAILGPLM VLQAGITRVPYFVRAQGLIRACMLVRKVAGGHYVQMAFMKLAALTGTYVYDHLTPLRDWA HAGLRDLAVAVEPVVFSDMETKLITWGADTAACGDIISGLPVSARRGKEILLGPADSFGE QGWRLLAPITAYSQQTRGLLGCIITSLTGRDKNQVDGEVQVLSTATQSFLATCVNGVCWT VYHGAGSKTLAGPKGPITQMYTNVDQDLVGWPAPPGARSMTPCTCGSSDLYLVTRHADVV PVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPSGHVVGIFRAAVCTRGVAKAVDFIPVES METTMRSPVFTDNSSPPAVPQTFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAA TLGFGAYMSKAHGIEPNIRTGVRTITTGGPITYSTYCKFLADGGCSGGAYDIIICDECHS TDSTTILGIGTVLDQAETAGARLVVLATATPPGSITVPHPNIEEVALSNTGEIPFYGKAI PIEAIKGGRHLIFCHSKKKCDELAAKLTGLGLNAVAYYRGLDVSVIPTSGDVVVVATDAL MTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRAQRRGRTGRGRSGIYR FVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWES VFTGLTHIDAHFLSQTKQAGDNLPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHG PTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTSTWVLVGGVLAALAAYCLTTGSV VIVGRIILSGRPAVIPDREVLYQEFDEMEECASHLPYIEQGMQLAEQFKQKALGLLQTAT KQAEAAAPVVESKWRALEVFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTASITSP LTTQNTLLFNILGGWVAAQLAPPSAASAFVGAGIAGAAVGSIGLGKVLVDILAGYGAGVA GALVAFKVMSGEMPSTEDLVNLLPAILSPGALVVGVVCAAILRRHVGPGEGAVQWMNRLI AFASRGNHVSPTHYVPESDAAARVTQILSSLTITQLLKRLHQWINEDCSTPCSGSWLKDV WDWICTVLSDFKTWLQSKLLPRLPGLPFLSCQRGYKGVWRGDGIMQTTCPCGAQITGHVK NGSMRIVGPKTCSNTWHGTFPINAYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFH YVTGMTTDNVKCPCQVPAPEFFTEVDGVRLHRYAPVCKPLLREEVVFQVGLNQYLVGSQL PCEPEPDVAVLTSMLTDPSHITAETAKRRLARGSPPSLASSSASQLSAPSLKATCTTHHD SPDADLIEANLLWRQEMGGNITRVESENKVVILDSFDPIRAVEDEREISVPAEILRKPRK FPPALPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPSTKAPPIPPPRRKRTVVLTESTV SSALAELATKTFGSSGSSAVDSGTATGPPDQASDDGDKGSDVESYSSMPPLEGEPGDPDL SDGSWSTVSGEAGEDVVCCSMSYTWTGALITPCAAEESKLPINPLSNSLLRHHSMVYSTT SRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKARLLSIEEACKLTPPHSAKSKF GYGAKDVRSLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIV FPDLGVRVCEKMALYDVVSTLPQAVMGPSYGFQYSPGQRVEFLVNTWKSKKCPMGFSYDT RCFDSTVTENDIRTEESIYQCCDLAPEARQAIRSLTERLYVGGPLTNSKGQNCGYRRCRA SGVLTTSCGNTLTCYLKATAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTE AMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETVR HTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQ IIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRAKLLSQGGRAATC GKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYNGGDIYHSLSRARPRWFMLCLLLLSV GVGIYLLPNR >9033 bp ATGAGCACAAATCCTAAACCTCAAAGAAAAACCAAACGTAACACCAACCGCCGCCCACAG GACGTTAAGTTCCCGGGCGGTGGTCAGATCGTTGGTGGAGTTTACCTGTTGCCGCGCAGG GGCCCCAGGTTGGGTGTGCGCGCGACTAGGAAGACTTCCGAGCGGTCGCAACCTCGTGGA AGGCGACAACCTATCCCCAAGGCTCGCCGGCCCGAGGGTAGGACCTGGGCTCAGCCCGGG TACCCTTGGCCCCTCTATGGCAACGAGGGTATGGGGTGGGCAGGATGGCTCCTGTCACCC CGTGGCTCTCGGCCTAGTTGGGGCCCCACAGACCCCCGGCGTAGGTCGCGTAATTTGGGT AAGGTCATCGATACCCTTACATGCGGCTTCGCCGACCTCATGGGGTACATTCCGCTTGTC GGCGCCCCCCTAGGGGGCGCTGCCAGGGCCCTGGCACATGGTGTCCGGGTTCTGGAGGAC GGCGTGAACTATGCAACAGGGAATCTGCCCGGTTGCTCTTTCTCTATCTTCCTCTTAGCT TTGCTGTCTTGTTTGACCATCCCAGCTTCCGCTTACGAGGTGCGCAACGTGTCCGGGATA TACCATGTCACGAACGACTGCTCCAACTCAAGTATTGTGTATGAGGCAGCGGACATGATC ATGCACACCCCCGGGTGCGTGCCCTGCGTCCGGGAGAGTAATTTCTCCCGTTGCTGGGTA GCGCTCACTCCCACGCTCGCGGCCAGGAACAGCAGCATCCCCACCACGACAATACGACGC CACGTCGATTTGCTCGTTGGGGCGGCTGCTCTCTGTTCCGCTATGTACGTTGGGGATCTC TGCGGATCCGTTTTTCTCGTCTCCCAGCTGTTCACCTTCTCACCTCGCCGGTATGAGACG GTACAAGATTGCAATTGCTCAATCTATCCCGGCCACGTATCAGGTCACCGCATGGCTTGG GATATGATGATGAACTGGTCACCTACAACGGCCCTAGTGGTATCGCAGCTACTCCGGATC CCACAAGCCGTCGTGGACATGGTGGCGGGGGCCCACTGGGGTGTCCTAGCGGGCCTTGCC TACTATTCCATGGTGGGGAACTGGGCTAAGGTCTTGATTGTGATGCTACTCTTTGCTGGC GTTGACGGGCACACCCACGTGACAGGGGGAAGGGTAGCCTCCAGCACCCAGAGCCTCGTG TCCTGGCTCTCACAAGGCCCATCTCAGAAAATCCAACTCGTGAACACCAACGGCAGCTGG CACATCAACAGGACCGCTCTGAATTGCAATGACTCCCTCCAAACTGGGTTCATTGCTGCG CTGTTCTACGCACACAGGTTCAACGCGTCCGGGTGCCCAGAGCGCATGGCTAGCTGCCGC CCCATCGATGAGTTCGCTCAGGGGTGGGGTCCCATCACTCATGATATGCCTGAGAGCTCG GACCAGAGGCCATATTGCTGGCACTACGCGCCTCGACCGTGCGGGATCGTGCCTGCGTCG CAGGTGTGTGGTCCAGTGTATTGCTTCACTCCGAGCCCTGTTGTAGTGGGGACGACCGAT CGTTTCGGCGCTCCTACGTATAGCTGGGGGGAGAATGAGACAGACGTGCTGCTACTTAGC AACACGCGGCCGCCTCAAGGCAACTGGTTTGGGTGCACGTGGATGAACAGCACTGGGTTC ACCAAGACGTGCGGGGGCCCTCCGTGCAACATCGGGGGGGTCGGCAACAACACCTTGGTC TGCCCCACGGATTGCTTCCGGAAGCACCCCGAGGCCACTTACACAAAGTGTGGCTCGGGG CCCTGGTTGACACCCAGGTGCATGGTTGACTACCCATACAGGCTCTGGCACTACCCCTGC ACTGTTAACTTTACCGTCTTTAAGGTCAGGATGTATGTGGGGGGCGTGGAGCACAGGCTC AATGCTGCATGCAATTGGACTCGAGGAGAGCGCTGTGACTTGGAGGACAGGGATAGGTCA GAACTCAGCCCGCTGCTGCTGTCTACAACAGAGTGGCAGATACTGCCCTGTTCCTTCACC ACCCTACCGGCCCTGTCCACTGGCTTGATCCATCTTCACCGGAACATCGTGGACGTGCAA TACCTGTACGGTATAGGGTCGGCAGTTGTCTCCTTTGCAATCAAATGGGAGTATATCCTG TTGCTTTTCCTTCTTCTGGCGGACGCGCGCGTCTGTGCCTGCTTGTGGATGATGCTGCTG ATAGCCCAGGCTGAGGCCACCTTAGAGAACCTGGTGGTCCTCAATGCGGCGTCTGTGGCC GGAGCGCATGGCCTTCTCTCCTTCCTCGTGTTCTTCTGCGCCGCCTGGTACATCAAAGGC AGGCTGGTCCCTGGGGCGGCATATGCTCTCTATGGCGTATGGCCGTTGCTCCTGCTCTTG CTGGCCTTACCACCACGAGCTTATGCCATGGACCGAGAGATGGCTGCATCGTGCGGAGGC GCGGTTTTTGTAGGTCTGGTACTCTTGACCTTGTCACCATACTATAAGGTGTTCCTCGCT AGGCTCATATGGTGGTTACAATATTTTATCACCAGAGCCGAGGCGCACTTGCAAGTGTGG GTCCCCCCTCTCAATGTTCGGGGAGGCCGCGATGCCATCATCCTCCTTACATGCGCGGTC CATCCAGAGCTAATCTTTGACATCACCAAACTCCTGCTCGCCATACTCGGTCCGCTCATG GTGCTCCAGGCTGGCATAACTAGAGTGCCGTACTTTGTACGCGCTCAGGGGCTCATCCGT GCATGCATGTTAGTGCGGAAGGTCGCTGGAGGCCACTATGTCCAAATGGCCTTCATGAAG CTGGCCGCGCTGACAGGTACGTACGTATATGACCATCTTACTCCACTGCGGGATTGGGCC CACGCGGGCCTACGAGACCTTGCGGTGGCAGTAGAGCCCGTCGTCTTCTCTGACATGGAG ACTAAACTCATCACCTGGGGGGCAGACACCGCGGCGTGTGGGGACATCATCTCGGGTCTA CCAGTCTCCGCCCGAAGGGGGAAGGAGATACTTCTAGGACCGGCCGATAGTTTTGGAGAG CAGGGGTGGCGGCTCCTTGCGCCTATCACGGCCTATTCCCAACAAACGCGGGGCCTGCTT GGCTGTATCATCACTAGCCTCACAGGTCGGGACAAGAACCAGGTCGATGGGGAGGTTCAG GTGCTCTCCACCGCAACGCAATCTTTCCTGGCGACCTGCGTCAATGGCGTGTGTTGGACC GTCTACCATGGTGCCGGCTCGAAGACCCTGGCCGGCCCGAAGGGTCCAATCACCCAAATG TACACCAATGTAGACCAGGACCTCGTCGGCTGGCCGGCGCCCCCCGGGGCGCGCTCCATG ACACCGTGCACCTGCGGCAGCTCGGACCTTTACTTGGTCACGAGGCATGCTGATGTCGTT CCGGTGCGCCGGCGGGGCGACAGCAGGGGGAGCCTGCTTTCCCCCAGGCCCATCTCCTAC CTGAAGGGCTCCTCGGGTGGACCACTGCTTTGCCCTTCGGGGCACGTTGTAGGCATCTTC CGGGCTGCTGTGTGCACCCGGGGGGTTGCGAAGGCGGTGGACTTCATACCCGTTGAGTCT ATGGAAACTACCATGCGGTCTCCGGTCTTCACAGACAACTCATCCCCTCCGGCCGTACCG CAAACATTCCAAGTGGCACATTTACACGCTCCCACTGGCAGCGGCAAGAGCACCAAAGTG CCGGCTGCATATGCAGCCCAAGGGTACAAGGTGCTCGTCCTAAACCCGTCCGTTGCCGCC ACATTGGGCTTTGGAGCGTATATGTCCAAGGCACATGGCATCGAGCCTAACATCAGAACT GGGGTAAGGACCATCACCACGGGCGGCCCCATCACGTACTCCACCTATTGCAAGTTCCTT GCCGACGGTGGATGCTCCGGGGGCGCCTATGACATCATAATATGTGATGAATGCCACTCA ACTGACTCGACTACCATCTTGGGCATCGGCACAGTCCTGGATCAGGCAGAGACGGCTGGA GCGCGGCTCGTCGTGCTCGCCACCGCCACGCCTCCGGGATCGATCACCGTGCCACACCCC AACATCGAGGAAGTGGCCCTGTCCAACACTGGAGAGATTCCCTTCTATGGCAAAGCCATC CCCATTGAGGCCATCAAGGGGGGAAGGCATCTCATCTTCTGCCATTCCAAGAAGAAGTGT GACGAGCTCGCCGCAAAGCTGACAGGCCTCGGACTCAATGCTGTAGCGTATTACCGGGGT CTCGATGTGTCCGTCATACCGACTAGCGGAGACGTCGTTGTCGTGGCAACAGACGCTCTA ATGACGGGTTTTACCGGCGACTTTGACTCAGTGATCGACTGCAACACATGTGTCACCCAG ACAGTCGATTTCAGCTTGGATCCCACCTTCACCATTGAGACGACAACGCTGCCCCAAGAC GCGGTGTCGCGTGCGCAGCGGCGAGGTAGGACTGGCAGGGGCAGGAGTGGCATCTACAGG TTTGTGACTCCAGGAGAACGGCCCTCAGGCATGTTCGACTCCTCGGTCCTGTGTGAGTGC TATGACGCAGGCTGCGCTTGGTATGAGCTCACGCCCGCTGAGACCTCGGTTAGGTTGCGG GCTTACCTAAATACACCAGGGTTGCCCGTCTGCCAGGACCACCTAGAGTTCTGGGAGAGC GTCTTCACAGGCCTCACCCACATAGATGCCCACTTCTTGTCCCAGACCAAACAGGCAGGA GACAACCTCCCCTACCTGGTAGCATACCAAGCCACAGTGTGCGCCAGGGCTCAGGCTCCA CCTCCATCGTGGGACCAAATGTGGAAGTGTCTCATACGGCTAAAGCCCACACTGCATGGG CCAACGCCCCTGCTGTACAGGCTAGGAGCCGTTCAAAATGAGGTCACTCTCACACACCCC ATAACCAAATACATCATGGCATGCATGTCGGCTGACCTGGAGGTCGTCACTAGCACCTGG GTGCTAGTAGGCGGAGTCCTTGCGGCTCTGGCCGCGTACTGCCTGACGACAGGCAGCGTG GTCATTGTGGGCAGGATCATCTTGTCCGGGAGGCCAGCTGTTATTCCCGACAGGGAAGTC CTCTACCAGGAGTTCGATGAGATGGAAGAGTGTGCTTCACACCTCCCTTACATCGAGCAA GGAATGCAGCTCGCCGAGCAATTCAAACAGAAGGCGCTCGGATTGCTGCAAACAGCCACC AAGCAAGCGGAGGCTGCTGCTCCCGTGGTGGAGTCCAAGTGGCGAGCCCTTGAGGTCTTC TGGGCGAAACACATGTGGAACTTCATCAGCGGGATACAGTACTTGGCAGGCCTATCCACT CTGCCTGGAAACCCCGCGATAGCATCATTGATGGCTTTTACAGCCTCTATCACCAGCCCG CTCACCACCCAAAATACCCTCCTGTTTAACATCTTGGGGGGATGGGTGGCTGCCCAACTC GCTCCCCCCAGCGCTGCTTCGGCTTTCGTGGGCGCCGGCATTGCCGGTGCGGCCGTTGGC AGCATAGGTCTCGGGAAGGTACTTGTGGACATTCTGGCGGGCTATGGGGCGGGGGTGGCT GGCGCACTCGTGGCCTTTAAGGTCATGAGCGGCGAGATGCCCTCCACTGAGGATCTGGTT AATTTACTCCCTGCCATCCTTTCTCCTGGCGCCCTGGTTGTCGGGGTCGTGTGCGCAGCA ATACTGCGTCGGCACGTGGGCCCGGGAGAGGGGGCTGTGCAGTGGATGAACCGGCTGATA GCGTTCGCTTCGCGGGGTAACCACGTCTCCCCCACGCACTATGTGCCCGAGAGCGACGCC GCGGCGCGTGTTACTCAGATCCTCTCCAGCCTTACCATCACTCAGTTGCTGAAGAGGCTT CATCAGTGGATTAATGAGGACTGCTCCACGCCTTGTTCCGGCTCGTGGCTAAAGGATGTT TGGGACTGGATATGCACGGTGTTGAGTGACTTCAAGACTTGGCTCCAGTCCAAGCTCCTG CCGCGGTTACCGGGACTCCCTTTCCTGTCATGCCAACGCGGGTACAAGGGAGTCTGGCGG GGGGATGGCATCATGCAAACCACCTGCCCATGTGGAGCACAGATCACCGGACATGTCAAA AATGGCTCCATGAGGATTGTTGGGCCAAAAACCTGCAGCAACACGTGGCATGGAACATTC CCCATCAACGCATACACCACGGGCCCCTGCACGCCCTCCCCAGCGCCGAACTATTCCAGG GCGCTGTGGCGGGTGGCTGCTGAGGAGTACGTGGAGGTTACGCGGGTGGGGGATTTCCAC TACGTGACGGGCATGACCACTGACAACGTGAAATGCCCATGCCAGGTTCCAGCCCCTGAA TTTTTCACGGAGGTGGATGGAGTACGGTTGCACAGGTATGCTCCAGTGTGCAAACCTCTC CTACGAGAGGAGGTCGTATTCCAGGTCGGGCTCAACCAGTACCTGGTCGGGTCACAGCTC CCATGTGAGCCCGAACCGGATGTGGCAGTGCTCACTTCCATGCTCACCGACCCCTCTCAT ATTACAGCAGAGACGGCCAAGCGTAGGCTGGCCAGGGGGTCTCCCCCCTCCTTGGCCAGC TCTTCAGCTAGCCAGTTGTCTGCGCCTTCTTTGAAGGCGACATGTACTACCCATCATGAC TCCCCGGACGCTGACCTCATCGAGGCCAACCTCCTGTGGCGGCAGGAGATGGGCGGGAAC ATCACCCGTGTGGAGTCAGAAAATAAGGTGGTAATCCTGGACTCTTTCGATCCGATTCGG GCGGTGGAGGATGAGAGGGAAATATCCGTCCCGGCGGAGATCCTGCGAAAACCCAGGAAG TTCCCCCCAGCGTTGCCCATATGGGCACGCCCGGATTACAACCCTCCACTGCTAGAGTCC TGGAAGGACCCGGACTACGTCCCCCCGGTGGTACACGGGTGCCCTTTGCCATCTACCAAG GCCCCCCCAATACCACCTCCACGGAGGAAGAGGACGGTTGTCCTGACAGAGTCCACCGTG TCTTCTGCCTTGGCGGAGCTCGCTACTAAGACCTTTGGCAGCTCCGGGTCGTCGGCCGTT GACAGCGGCACGGCGACTGGCCCTCCCGATCAGGCCTCCGACGACGGCGACAAAGGATCC GACGTTGAGTCGTACTCCTCCATGCCCCCCCTCGAGGGAGAGCCAGGGGACCCCGACCTC AGCGACGGGTCTTGGTCTACCGTGAGCGGGGAAGCTGGTGAGGACGTCGTCTGCTGCTCA ATGTCCTATACATGGACAGGTGCCTTGATCACGCCATGCGCTGCGGAGGAGAGCAAGTTG CCCATCAATCCGTTGAGCAACTCTTTGCTGCGTCACCACAGTATGGTCTACTCCACAACA TCTCGCAGCGCAAGTCTGCGGCAGAAGAAGGTCACCTTTGACAGACTGCAAGTCCTGGAC GACCACTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCTAGG CTTCTATCTATAGAGGAGGCCTGCAAACTGACGCCCCCACATTCGGCCAAATCCAAATTT GGCTACGGGGCGAAGGACGTCCGGAGCCTATCCAGCAGGGCCGTCAACCACATCCGCTCC GTGTGGGAGGACTTGCTGGAAGACACTGAAACACCAATTGATACCACCATCATGGCAAAA AATGAGGTTTTCTGCGTCCAACCAGAGAAAGGAGGCCGCAAGCCAGCTCGCCTTATCGTA TTCCCAGACCTGGGGGTACGTGTATGCGAGAAGATGGCCCTTTACGACGTGGTCTCCACC CTTCCTCAGGCCGTGATGGGCCCCTCATACGGATTCCAGTACTCTCCTGGGCAGCGGGTC GAGTTCCTGGTGAATACCTGGAAATCAAAGAAATGCCCTATGGGCTTCTCATATGACACC CGCTGCTTTGACTCAACGGTCACTGAGAATGACATCCGTACTGAGGAATCAATTTACCAA TGTTGTGACTTGGCCCCCGAAGCCAGGCAGGCCATAAGGTCGCTCACAGAGCGGCTTTAT GTCGGGGGTCCCCTGACTAATTCGAAGGGGCAGAACTGCGGTTATCGCCGGTGCCGCGCA AGTGGCGTGCTGACGACTAGCTGCGGCAACACCCTCACATGTTACTTGAAGGCCACTGCG GCCTGTCGAGCTGCAAAGCTCCAGGACTGCACGATGCTCGTGAACGGAGACGACCTTGTC GTTATCTGTGAGAGTGCGGGAACCCAGGAGGATGCGGCGGCCCTACGAGCCTTCACGGAG GCTATGACTAGGTATTCCGCCCCCCCCGGGGACCCGCCCCAACCAGAATACGACTTGGAG CTGATAACGTCATGCTCCTCCAATGTGTCGGTCGCGCACGATGCATCCGGCAAAAGGGTG TACTACCTCACCCGTGACCCCACCACCCCCCTCGCACGGGCTGCGTGGGAGACAGTTAGA CACACTCCAGTCAACTCCTGGCTAGGCAATATCATCATGTATGCGCCCACCCTATGGGCG AGGATGATTCTGATGACTCATTTCTTCTCTATCCTTCTAGCTCAGGAGCAACTTGAAAAA GCCCTGGATTGTCAGATCTACGGGGCCTGTTACTCCATTGAGCCACTTGACCTACCTCAG ATCATTGAACGACTCCATGGTCTTAGCGCATTTTCACTCCACAGTTACTCTCCAGGTGAG ATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCGCCTTTGCGAGTCTGGAGA CATCGGGCCAGAAGTGTCCGCGCTAAGCTACTGTCCCAGGGGGGGAGGGCTGCCACTTGC GGCAAGTACCTCTTCAACTGGGCAGTAAAGACCAAGCTTAAACTCACTCCAATCCCGGCT GCGTCCCAGCTAGACTTGTCCGGCTGGTTCGTTGCTGGTTACAACGGGGGAGACATATAT CACAGCCTGTCTCGTGCCCGACCCCGTTGGTTCATGTTGTGCCTACTCCTACTTTCTGTA GGGGTAGGCATCTACCTGCTCCCCAACCGGTGA PF00271 Helicase_C PF01543 HCV_capsid PF01542 HCV_core PF01539 HCV_env PF01560 HCV_NS1 PF01538 HCV_NS2 PF01006 HCV_NS4a PF01001 HCV_NS4b PF01506 HCV_NS5a PF08300 HCV_NS5a_1a PF08301 HCV_NS5a_1b PF02907 Peptidase_S29 PF00998 RdRP_3 component viral capsid component virion component viral envelope function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity function hydrolase activity function nucleotide binding function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function transferase activity function nucleotidyltransferase activity function binding function ATP binding function transferase activity, transferring phosphorus-containing groups function serine-type peptidase activity process interaction with host process virus-host interaction process metabolism process viral life cycle process transformation of host cell by virus process cellular metabolism process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process interaction between organisms process interspecies interaction between organisms process transcription process physiological process process symbiosis, encompassing mutualism through parasitism "
drug:(2z)-3-{[Oxido(Oxo)Phosphino]Oxy}-2-Phenylacrylate	" 2007-07-0 experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Phenylpropenes Styrenes Enones Polyamines Enolates Carboxylic Acid Salts styrene enone polyamine enolate carboxylic acid salt carboxylic acid derivative logP 0.76 ALOGPS logS -3.1 ALOGPS Water Solubility 2.10e-01 g/l ALOGPS logP 1.78 ChemAxon IUPAC Name (2E)-2-phenyl-3-(phosphooxy)prop-2-enoate ChemAxon Traditional IUPAC Name (2E)-2-phenyl-3-(phosphooxy)prop-2-enoate ChemAxon Molecular Weight 225.1147 ChemAxon Monoisotopic Weight 224.995284814 ChemAxon SMILES [O-]C(=O)C(=C\OP(=O)=O)\C1=CC=CC=C1 ChemAxon Molecular Formula C9H6O5P ChemAxon InChI InChI=1S/C9H7O5P/c10-9(11)8(6-14-15(12)13)7-4-2-1-3-5-7/h1-6H,(H,10,11)/p-1/b8-6+ ChemAxon InChIKey InChIKey=WSMRUPUEYOBWRC-SOFGYWHQSA-M ChemAxon Polar Surface Area (PSA) 83.5 ChemAxon Refractivity 63.07 ChemAxon Polarizability 18.58 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 3.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46936412 PubChem Substance 46506956 PDB CP5 BE0001349 D-alanyl-D-alanine carboxypeptidase Streptomyces sp. (strain R61) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown D-alanyl-D-alanine carboxypeptidase Involved in cell wall peptidoglycan synthesis Catalyzes distinct carboxypeptidation and transpeptidation reactions during the last stages of wall peptidoglycan synthesis. Mistaking a beta-lactam antibiotic molecule for a normal substrate (i.e., a D-alanyl-D-alanine- terminated peptide), it becomes immobilized in the form of a long- lived, serine-ester-linked acyl enzyme and thus behave as penicillin-binding protein (PBP) Secreted protein None 6.03 42917.0 Streptomyces sp. (strain R61) GenBank Gene Database X05109 GenBank Protein Database 515050 UniProtKB P15555 UniProt Accession DAC_STRSR D-alanyl-D-alanine carboxypeptidase precursor DD- peptidase DD-carboxypeptidase EC 3.4.16.4 >D-alanyl-D-alanine carboxypeptidase precursor MVSGTVGRGTALGAVLLALLAVPAQAGTAAAADLPAPDDTGLQAVLHTALSQGAPGAMVR VDDNGTIHQLSEGVADRATGRAITTTDRFRVGSVTKSFSAVVLLQLVDEGKLDLDASVNT YLPGLLPDDRITVRQVMSHRSGLYDYTNDMFAQTVPGFESVRNKVFSYQDLITLSLKHGV TNAPGAAYSYSNTNFVVAGMLIEKLTGHSVATEYQNRIFTPLNLTDTFYVHPDTVIPGTH ANGYLTPDEAGGALVDSTEQTVSWAQSAGAVISSTQDLDTFFSALMSGQLMSAAQLAQMQ QWTTVNSTQGYGLGLRRRDLSCGISVYGHTGTVQGYYTYAFASKDGKRSVTALANTSNNV NVLNTMARTLESAFCGKPTTAKLRSATSSATTVERHEDIAPGIARD >1221 bp ATGGTCTCAGGAACGGTGGGCAGAGGTACGGCGCTGGGCGCGGTGCTGTTGGCCCTCCTC GCAGTCCCCGCACAGGCCGGCACCGCCGCGGCCGCGGATCTGCCGGCACCCGACGACACC GGTCTGCAGGCGGTGCTGCACACGGCCCTTTCCCAGGGAGCCCCCGGTGCGATGGTGCGG GTCGACGACAACGGCACGATCCACCAGTTGTCGGAGGGAGTCGCCGACCGGGCCACCGGG CGTGCGATCACCACGACCGACCGGTTCCGCGTCGGCAGCGTCACCAAGAGCTTCTCCGCC GTGGTCCTGCTGCAACTGGTGGACGAGGGCAAGCTCGACCTGGACGCTTCGGTGAACACC TATCTGCCCGGGCTGCTGCCCGACGACCGGATCACCGTGCGTCAGGTGATGAGCCACCGC AGTGGGCTGTACGACTACACCAACGACATGTTCGCGCAGACGGTCCCGGGCTTCGAGTCC GTCCGCAACAAGGTCTTCAGCTACCAGGACCTGATCACCCTGTCCCTCAAGCACGGGGTC ACCAACGCACCGGGCGCGGCCTATTCATACTCCAACACGAACTTCGTCGTCGCGGGCATG CTCATCGAGAAGCTCACCGGCCACTCCGTGGCCACGGAGTACCAGAACCGCATCTTCACG CCGCTGAACCTGACCGACACCTTCTACGTGCACCCCGACACCGTCATCCCGGGCACCCAC GCCAACGGCTACCTCACGCCGGACGAGGCCGGTGGGGCCCTGGTCGACTCCACCGAGCAG ACGGTGTCGTGGGCGCAGAGCGCGGGCGCGGTCATCTCCAGCACGCAGGACCTGGACACG TTCTTCTCCGCGTTGATGAGCGGGCAGCTCATGTCCGCCGCGCAGCTCGCGCAGATGCAG CAGTGGACGACGGTCAACAGCACCCAGGGGTACGGCCTCGGCCTGCGCCGCCGTGACCTG TCCTGCGGTATCTCGGTGTACGGCCACACGGGCACCGTGCAGGGCTACTACACGTACGCC TTCGCCTCGAAGGACGGCAAGCGCAGCGTCACCGCGCTCGCCAACACCTCGAACAACGTG AACGTGCTGAACACGATGGCCCGCACGCTGGAATCCGCGTTCTGCGGCAAGCCGACGACC GCGAAGCTGCGCAGCGCGACCTCCTCGGCGACCACCGTGGAGCGCCACGAGGACATCGCG CCGGGTATCGCCCGCGACTGA PF00144 Beta-lactamase process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic "
drug:(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone	" experimental This compound belongs to the phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Phenylpyridines Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Phenylpyridines Piperidinecarboxylic Acids N-Acylpiperidines Pyridinecarboxylic Acids and Derivatives Toluenes Fluorobenzenes Aryl Fluorides Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Carboxylic Acids Enolates Organofluorides piperidinecarboxylic acid n-acyl-piperidine pyridine carboxylic acid or derivative fluorobenzene toluene aryl fluoride benzene piperidine aryl halide tertiary carboxylic acid amide tertiary amine carboxamide group polyamine carboxylic acid enolate carboxylic acid derivative organohalogen amine organofluoride organonitrogen compound logP 4.05 ALOGPS logS -4.2 ALOGPS Water Solubility 2.00e-02 g/l ALOGPS logP 4.72 ChemAxon IUPAC Name 2-[(3,3-dimethylpiperidin-1-yl)carbonyl]-6-(3-fluoro-4-methylphenyl)pyridine ChemAxon Traditional IUPAC Name 2-[(3,3-dimethylpiperidin-1-yl)carbonyl]-6-(3-fluoro-4-methylphenyl)pyridine ChemAxon Molecular Weight 326.4078 ChemAxon Monoisotopic Weight 326.179441573 ChemAxon SMILES CC1=CC=C(C=C1F)C1=NC(=CC=C1)C(=O)N1CCCC(C)(C)C1 ChemAxon Molecular Formula C20H23FN2O ChemAxon InChI InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3 ChemAxon InChIKey InChIKey=SIDDLTBLAQYZIZ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 33.2 ChemAxon Refractivity 93.43 ChemAxon Polarizability 36.19 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 0.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24808495 PubChem Substance 99443463 ChemSpider 22376229 PDB 311 BE0000329 Corticosteroid 11-beta-dehydrogenase isozyme 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Corticosteroid 11-beta-dehydrogenase isozyme 1 Lipid transport and metabolism Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7- ketocholesterol to 7-beta-hydroxycholesterol HSD11B1 1q32-q41 Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass type II membrane protein 7-23 8.77 32270.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5208 GenAtlas HSD11B1 GeneCards HSD11B1 GenBank Gene Database M76665 GenBank Protein Database 179475 UniProtKB P28845 UniProt Accession DHI1_HUMAN 11-beta-HSD1 11-beta-hydroxysteroid dehydrogenase 1 11-DH EC 1.1.1.146 >Corticosteroid 11-beta-dehydrogenase isozyme 1 AFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHV VVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHI TNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVA AYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEEC ALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK >879 bp ATGGCTTTTATGAAAAAATATCTCCTCCCCATTCTGGGGCTCTTCATGGCCTACTACTAC TATTCTGCAAACGAGGAATTCAGACCAGAGATGCTCCAAGGAAAGAAAGTGATTGTCACA GGGGCCAGCAAAGGGATCGGAAGAGAGATGGCTTATCATCTGGCGAAGATGGGAGCCCAT GTGGTGGTGACAGCGAGGTCAAAAGAAACTCTACAGAAGGTGGTATCCCACTGCCTGGAG CTTGGAGCAGCCTCAGCACACTACATTGCTGGCACCATGGAAGACATGACCTTCGCAGAG CAATTTGTTGCCCAAGCAGGAAAGCTCATGGGAGGACTAGACATGCTCATTCTCAACCAC ATCACCAACACTTCTTTGAATCTTTTTCATGATGATATTCACCATGTGCGCAAAAGCATG GAAGTCAACTTCCTCAGTTACGTGGTCCTGACTGTAGCTGCCTTGCCCATGCTGAAGCAG AGCAATGGAAGCATTGTTGTCGTCTCCTCTCTGGCTGGGAAAGTGGCTTATCCAATGGTT GCTGCCTATTCTGCAAGCAAGTTTGCTTTGGATGGGTTCTTCTCCTCCATCAGAAAGGAA TATTCAGTGTCCAGGGTCAATGTATCAATCACTCTCTGTGTTCTTGGCCTCATAGACACA GAAACAGCCATGAAGGCAGTTTCTGGGATAGTCCATATGCAAGCAGCTCCAAAGGAGGAA TGTGCCCTGGAGATCATCAAAGGGGGAGCTCTGCGCCAAGAAGAAGTGTATTATGACAGC TCACTCTGGACCACTCTTCTGATCAGAAATCCATGCAGGAAGATCCTGGAATTTCTCTAC TCAACGAGCTATAATATGGACAGATTCATAAACAAGTAG PF00106 adh_short function catalytic activity function oxidoreductase activity process physiological process process metabolism "
drug:(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester	" experimental This compound belongs to the hexoses. These are monosaccharides in which the sugar unit is a hexose. Hexoses Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Monosaccharides Phosphoromonoamides Organophosphate Esters Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Ethers Polyamines phosphoromonoamide phosphoric acid ester oxane polyol 1,2-diol secondary alcohol ether polyamine primary alcohol alcohol organonitrogen compound amine logP -2.3 ALOGPS logS -0.95 ALOGPS Water Solubility 3.26e+01 g/l ALOGPS logP -3 ChemAxon IUPAC Name (2S,3S,4R,5R,6S)-2-[(dimethoxyphosphoryl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2S,3S,4R,5R,6S)-2-[(dimethoxyphosphoryl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Molecular Weight 287.2042 ChemAxon Monoisotopic Weight 287.077003069 ChemAxon SMILES COP(=O)(N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC ChemAxon Molecular Formula C8H18NO8P ChemAxon InChI InChI=1S/C8H18NO8P/c1-15-18(14,16-2)9-8-7(13)6(12)5(11)4(3-10)17-8/h4-8,10-13H,3H2,1-2H3,(H,9,14)/t4-,5-,6+,7-,8-/m0/s1 ChemAxon InChIKey InChIKey=LJBUJRWZZYUNKX-RLMOJYMMSA-N ChemAxon Polar Surface Area (PSA) 137.71 ChemAxon Refractivity 57.71 ChemAxon Polarizability 25.13 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.33 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936658 PubChem Substance 46504665 PDB GL6 BE0000916 Glycogen phosphorylase, muscle form Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glycogen phosphorylase, muscle form Carbohydrate transport and metabolism Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties PYGM 11q12-q13.2 None 7.03 97093.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9726 GenAtlas PYGM GeneCards PYGM GenBank Gene Database M32598 GenBank Protein Database 190784 UniProtKB P11217 UniProt Accession PYGM_HUMAN EC 2.4.1.1 Myophosphorylase >Glycogen phosphorylase, muscle form MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTV RDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDM EELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKISGGWQMEEA DDWLRYGNPWEKARPEFTLPVHFYGHVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVN TMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFV VAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRILVDLERM DWDKAWDVTVRTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFP GDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKF QNKTNGITPRRWLVLCNPGLAEVIAERIGEDFISDLDQLRKLLSFVDDEAFIRDVAKVKQ ENKLKFAAYLEREYKVHINPNSLFDIQVKRIHEYKRQLLNCLHVITLYNRIKREPNKFFV PRTVMIGGKAAPGYHMAKMIIRLVTAIGDVVNHDPAVGDRLRVIFLENYRVSLAEKVIPA ADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVD KLDQRGYNAQEYYDRIPELRQVIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYED YIKCQEKVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDE AI >2529 bp ATGTCCCGGCCCCTGTCAGACCAAGAGAAAAGAAAGCAAATCAGTGTGCGTGGCCTGGCC GGCGTGGAGAACGTGACTGAGCTGAAAAAGAACTTCAACCGGCACCTGCATTTCACACTC GTAAAGGACCGCAATGTGGCCACCCCACGAGACTACTACTTTGCTCTGGCCCATACCGTG CGCGACCACCTCGTGGGGCGGTGGATCCGCACGCAGCAGCACTACTATGAGAAGGACCCC AAGAGGATCTACTACCTGTCTTTAGAGTTCTATATGGGACGGACGCTACAGAACACCATG GTGAACCTGGCCTTAGAGAATGCCTGTGACGAGGCCACCTACCAGCTGGGCCTGGACATG GAGGAGCTGGAGGAAATTGAGGAGGATGCGGGGCTGGGCAACGGGGGCCTGGGCCGGCTG GCAGCCTGCTTTCTTGACTCCATGGCAACACTGGGCCTGGCTGCCTATGGCTACGGGATT CGCTATGAGTTTGGGATTTTTAACCAGAAGATCTCCGGGGGCTGGCAGATGGAGGAGGCC GATGACTGGCTTCGCTACGGCAACCCCTGGGAGAAGGCCCGGCCCGAGTTCACGCTACCT GTGCACTTCTACGGCCATGTGGAGCACACCAGCCAGGGTGCCAAGTGGGTGGACACACAG GTGGTACTGGCCATGCCCTACGATACCCCGGTGCCTGGCTATCGCAACAATGTTGTCAAC ACCATGCGCCTCTGGTCTGCCAAGGCTCCCAATGACTTCAACCTCAAGGACTTCAATGTC GGTGGCTACATCCAGGCTGTGTTGGACCGAAACCTGGCGGAGAACATCTCTCGTGTCCTG TACCCCAATGATAATTTCTTCGAAGGGAAGGAGCTGCGGCTGAAGCAGGAGTATTTCGTG GTGGCTGCCACCCTCCAGGACATCATCCGTCGCTTCAAGTCTTCCAAGTTCGGCTGCCGT GATCCCGTGCGCACGAACTTCGATGCCTTCCCAGATAAGGTGGCCATCCAGCTCAATGAC ACCCACCCCTCCCTGGCCATCCCCGAGCTGATGAGGATCCTGGTGGACCTGGAACGGATG GACTGGGACAAGGCGTGGGATGTGACAGTGAGGACCTGTGCCTACACCAACCACACGGTG CTGCCCGAGGCCCTGGAGCGCTGGCCGGTGCACCTCTTGGAGACGCTGCTGCCGCGGCAC CTCCAGATCATCTACGAGATCAACCAGCGCTTCCTCAACCGGGTGGCGGCCGCATTCCCA GGGGACGTAGACCGGCTGCGGCGCATGTCGCTGGTGGAGGAGGGCGCAGTGAAGCGCATC AACATGGCACACCTGTGCATCGCGGGGTCGCACGCCGTCAACGGTGTGGCCCGCATCCAC TCGGAGATCCTCAAGAAGACCATCTTCAAAGACTTCTATGAGCTGGAGCCTCATAAGTTC CAGAATAAGACCAACGGCATCACCCCTCGGCGCTGGCTGGTTCTGTGTAACCCCGGGCTG GCAGAGGTCATTGCTGAGCGCATCGGGGAGGACTTCATCTCTGACCTGGACCAGCTGCGC AAACTGCTCTCCTTTGTGGATGATGAAGCTTTCATTCGGGATGTGGCCAAAGTGAAGCAG GAAAACAAGTTGAAGTTTGCTGCCTACCTAGAGAGGGAATACAAAGTCCACATCAACCCC AACTCACTCTTCGACATCCAGGTGAAGCGGATTCACGAATATAAACGACAGCTCCTCAAC TGCCTCCATGTCATCACCCTGTACAACCGCATCAAGAGGGAGCCCAATAAGTTTTTTGTG CCTCGGACTGTGATGATTGGAGGGAAGGCTGCACCTGGGTACCACATGGCCAAGATGATC ATCAGACTCGTCACAGCCATCGGGGATGTGGTCAACCATGACCCGGCAGTGGGTGACCGC CTCCGTGTCATCTTCCTGGAGAACTACCGAGTCTCACTGGCCGAGAAAGTGATCCCAGCT GCAGACCTCTCTGAGCAGATCTCCACTGCGGGCACTGAAGCCTCAGGCACCGGCAACATG AAGTTCATGCTCAACGGGGCTCTGACCATTGGCACCATGGACGGGGCCAATGTGGAGATG GCAGAAGAGGCGGGAGAGGAAAACTTCTTCATCTTTGGCATGCGGGTGGAGGATGTGGAT AAGCTTGACCAAAGAGGGTACAATGCCCAGGAGTACTACGATCGCATTCCTGAGCTTCGG CAGGTCATTGAGCAGCTGAGCAGTGGCTTCTTCTCCCCCAAACAACCCGACCTGTTCAAG GACATTGTCAATATGCTCATGCACCATGACCGGTTTAAAGTCTTCGCAGATTATGAAGAC TACATTAAATGCCAGGAGAAAGTCAGCGCCTGGTACAAGAACCCAAGAGAGTGGACGCGG ATGGTGATCCGGAACATAGCCACTTCTGGCAAGTTCTCCAGTGACCGCACCATTGCCCAG TATGCCCGGGAGATCTGGGGTGTGGAGCCTTCCCGCCAGCGCCTGCCAGCCCCGGATGAG GCCATCTGA PF00343 Phosphorylase function catalytic activity function vitamin binding function pyridoxal phosphate binding function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function phosphorylase activity function binding process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "
drug:(3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE	" experimental This compound belongs to the benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Benzophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzophenones Diphenylmethanes Nitrophenols and Derivatives Acetophenones Nitrobenzenes Aminophenols Catechols Benzoyl Derivatives Ketones Nitro Compounds Nitronic Acids Enolates Enols Organic Oxoazanium Compounds Polyamines nitrophenol derivative acetophenone nitrobenzene benzoyl aminophenol 1,2-diphenol phenol derivative nitronic acid nitro compound ketone organic oxoazanium enol enolate polyamine amine carbonyl group organonitrogen compound logP 2.36 ALOGPS logS -3.3 ALOGPS Water Solubility 1.22e-01 g/l ALOGPS logP 2.77 ChemAxon IUPAC Name 4-benzoyl-3-nitrobenzene-1,2-diol ChemAxon Traditional IUPAC Name 4-benzoyl-3-nitrobenzene-1,2-diol ChemAxon Molecular Weight 259.2143 ChemAxon Monoisotopic Weight 259.048072403 ChemAxon SMILES OC1=CC=C(C(=O)C2=CC=CC=C2)C(=C1O)[N+]([O-])=O ChemAxon Molecular Formula C13H9NO5 ChemAxon InChI InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H ChemAxon InChIKey InChIKey=ICLKAUQIPVFHOI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 103.35 ChemAxon Refractivity 67.92 ChemAxon Polarizability 24.37 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 6.2 ChemAxon pKa (strongest basic) -7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6914595 PubChem Substance 99443933 ChemSpider 5290477 PDB BIE BE0002089 Catechol O-methyltransferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Catechol O-methyltransferase Involved in O-methyltransferase activity Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol COMT 22q11.21-q11.23|22q11.21 Isoform S-COMT:Cytoplasm. Isoform MB-COMT:Cell membrane; single-pass type II membrane protein; extra 7-26 5.15 30037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2228 GenAtlas COMT GeneCards COMT GenBank Gene Database M65212 GenBank Protein Database 180920 UniProtKB P21964 UniProt Accession COMT_HUMAN EC 2.1.1.6 >Catechol O-methyltransferase MPEAPPLLLAAVLLGLVLLVVLLLLLRHWGWGLCLIGWNEFILQPIHNLLMGDTKEQRIL NHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKGKIVDAVIQEHQPSVLLELGAYCG YSAVRMARLLSPGARLITIEINPDCAAITQRMVDFAGVKDKVTLVVGASQDIIPQLKKKY DVDTLDMVFLDHWKDRYLPDTLLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFE CTHYQSFLEYREVVDGLEKAIYKGPGSEAGP >816 bp ATGCCGGAGGCCCCGCCTCTGCTGTTGGCAGCTGTGTTGCTGGGCCTGGTGCTGCTGGTG GTGCTGCTGCTGCTTCTGAGGCACTGGGGCTGGGGCCTGTGCCTTATCGGCTGGAACGAG TTCATCCTGCAGCCCATCCACAACCTGCTCATGGGTGACACCAAGGAGCAGCGCATCCTG AACCACGTGCTGCAGCATGCGGAGCCCGGGAACGCACAGAGCGTGCTGGAGGCCATTGAC ACCTACTGCGAGCAGAAGGAGTGGGCCATGAACGTGGGCGACAAGAAAGGCAAGATCGTG GACGCCGTGATTCAGGAGCACCAGCCCTCCGTGCTGCTGGAGCTGGGGGCCTACTGTGGC TACTCAGCTGTGCGCATGGCCCGCCTGCTGTCACCAGGGGCGAGGCTCATCACCATCGAG ATCAACCCCGACTGTGCCGCCATCACCCAGCGGATGGTGGATTTCGCTGGCGTGAAGGAC AAGGTCACCCTTGTGGTTGGAGCGTCCCAGGACATCATCCCCCAGCTGAAGAAGAAGTAT GATGTGGACACACTGGACATGGTCTTCCTCGACCACTGGAAGGACCGGTACCTGCCGGAC ACGCTTCTCTTGGAGGAATGTGGCCTGCTGCGGAAGGGGACAGTGCTACTGGCTGACAAC GTGATCTGCCCAGGTGCGCCAGACTTCCTAGCACACGTGCGCGGGAGCAGCTGCTTTGAG TGCACACACTACCAATCGTTCCTGGAATACAGGGAGGTGGTGGACGGCCTGGAGAAGGCC ATCTACAAGGGCCCAGGCAGCGAAGCAGGGCCCTGA PF01596 Methyltransf_3 function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function O-methyltransferase activity function catalytic activity "
drug:(3,4-Dihydroxy-Phenyl)-Triphenyl-Arsonium	" experimental This compound belongs to the catechols. These are compounds containing a 1,2-benzenediol moeity. Catechols Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenols and Derivatives Polyamines Enols Organoarsenic Compounds polyamine enol organic metalloid moeity organoarsenic compound logP 6.52 ALOGPS logS -6.2 ALOGPS Water Solubility 2.87e-04 g/l ALOGPS logP 6.59 ChemAxon IUPAC Name (3,4-dihydroxyphenyl)triphenylarsanium ChemAxon Traditional IUPAC Name (3,4-dihydroxyphenyl)triphenylarsanium ChemAxon Molecular Weight 415.336 ChemAxon Monoisotopic Weight 415.067926301 ChemAxon SMILES OC1=CC=C(C=C1O)[As+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 ChemAxon Molecular Formula C24H20AsO2 ChemAxon InChI InChI=1S/C24H19AsO2/c26-23-17-16-22(18-24(23)27)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H-,26,27)/p+1 ChemAxon InChIKey InChIKey=AYGYLFIDAXGERM-UHFFFAOYSA-O ChemAxon Polar Surface Area (PSA) 40.46 ChemAxon Refractivity 105.86 ChemAxon Polarizability 40.54 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.04 ChemAxon pKa (strongest basic) -6.4 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon ChEBI 30287 PubChem Compound 5460502 PubChem Substance 46507157 ChemSpider 4574013 PDB TTO BE0001210 Gag-Pol polyprotein HIV-1 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Gag-Pol polyprotein Involved in RNA binding Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 8.83 161691.0 HIV-1 GenBank Gene Database M19921 GenBank Protein Database 328418 UniProtKB P12497 UniProt Accession POL_HV1N5 Pr160Gag-Pol >Gag-Pol polyprotein MGARASVLSGGELDKWEKIRLRPGGKKQYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTIAVLYCVHQRIDVKDTKEALDKIEEEQNKSKKKAQQAAA DTGNNSQVSQNYPIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPGATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNPATIMIQKGNFRNQRKTVKCFNCGKEGHIAKNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFPQGKAREFSSEQTRANSPTRRELQVWGRDNNSLSEAGADR QGTVSFSFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGG FIKVGQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKLK PGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRK LVDFRELNKRTQDFWEVQLGIPHPAGLKQKKSVTVLDVGDAYFSVPLDKDFRKYTAFTIP SINNETPGIRYQYNVLPQGWKGSPAIFQCSMTKILEPFRKQNPDIVIYQYMDDLYVGSDL EIGQHRTKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT VNDIQKLVGKLNWASQIYAGIKVRQLCKLLRGTKALTEVVPLTEEAELELAENREILKEP VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMKGAHTNDVKQLTEAVQ KIATESIVIWGKTPKFKLPIQKETWEAWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEP IIGAETFYVDGAANRETKLGKAGYVTDRGRQKVVPLTDTTNQKTELQAIHLALQDSGLEV NIVTDSQYALGIIQAQPDKSESELVSQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDGLVS AGIRKVLFLDGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQ VDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTV HTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLK TAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDP VWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED >3012 bp TTTTTTAGGGAAGATCTGGCCTTCCCACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAG ACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTTTGGGGAAGAGACAACAACTCC CTCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAGCTTCCCTCAGATCACT CTTTGGCAGCGACCCCTCGTCACAATAAAGATAGGGGGGCAATTAAAGGAAGCTCTATTA GATACAGGAGCAGATGATACAGTATTAGAAGAAATGAATTTGCCAGGAAGATGGAAACCA AAAATGATAGGGGGAATTGGAGGTTTTATCAAAGTAGGACAGTATGATCAGATACTCATA GAAATCTGCGGACATAAAGCTATAGGTACAGTATTAGTAGGACCTACACCTGTCAACATA ATTGGAAGAAATCTGTTGACTCAGATTGGCTGCACTTTAAATTTTCCCATTAGTCCTATT GAGACTGTACCAGTAAAATTAAAGCCAGGAATGGATGGCCCAAAAGTTAAACAATGGCCA TTGACAGAAGAAAAAATAAAAGCATTAGTAGAAATTTGTACAGAAATGGAAAAGGAAGGA AAAATTTCAAAAATTGGGCCTGAAAATCCATACAATACTCCAGTATTTGCCATAAAGAAA AAAGACAGTACTAAATGGAGAAAATTAGTAGATTTCAGAGAACTTAATAAGAGAACTCAA GATTTCTGGGAAGTTCAATTAGGAATACCACATCCTGCAGGGTTAAAACAGAAAAAATCA GTAACAGTACTGGATGTGGGCGATGCATATTTTTCAGTTCCCTTAGATAAAGACTTCAGG AAGTATACTGCATTTACCATACCTAGTATAAACAATGAGACACCAGGGATTAGATATCAG TACAATGTGCTTCCACAGGGATGGAAAGGATCACCAGCAATATTCCAGTGTAGCATGACA AAAATCTTAGAGCCTTTTAGAAAACAAAATCCAGACATAGTCATCTATCAATACATGGAT GATTTGTATGTAGGATCTGACTTAGAAATAGGGCAGCATAGAACAAAAATAGAGGAACTG AGACAACATCTGTTGAGGTGGGGATTTACCACACCAGACAAAAAACATCAGAAAGAACCT CCATTCCTTTGGATGGGTTATGAACTCCATCCTGATAAATGGACAGTACAGCCTATAGTG CTGCCAGAAAAGGACAGCTGGACTGTCAATGACATACAGAAATTAGTGGGAAAATTGAAT TGGGCAAGTCAGATTTATGCAGGGATTAAAGTAAGGCAATTATGTAAACTTCTTAGGGGA ACCAAAGCACTAACAGAAGTAGTACCACTAACAGAAGAAGCAGAGCTAGAACTGGCAGAA AACAGGGAGATTCTAAAAGAACCGGTACATGGAGTGTATTATGACCCATCAAAAGACTTA ATAGCAGAAATACAGAAGCAGGGGCAAGGCCAATGGACATATCAAATTTATCAAGAGCCA TTTAAAAATCTGAAAACAGGAAAATATGCAAGAATGAAGGGTGCCCACACTAATGATGTG AAACAATTAACAGAGGCAGTACAAAAAATAGCCACAGAAAGCATAGTAATATGGGGAAAG ACTCCTAAATTTAAATTACCCATACAAAAGGAAACATGGGAAGCATGGTGGACAGAGTAT TGGCAAGCCACCTGGATTCCTGAGTGGGAGTTTGTCAATACCCCTCCCTTAGTGAAGTTA TGGTACCAGTTAGAGAAAGAACCCATAATAGGAGCAGAAACTTTCTATGTAGATGGGGCA GCCAATAGGGAAACTAAATTAGGAAAAGCAGGATATGTAACTGACAGAGGAAGACAAAAA GTTGTCCCCCTAACGGACACAACAAATCAGAAGACTGAGTTACAAGCAATTCATCTAGCT TTGCAGGATTCGGGATTAGAAGTAAACATAGTGACAGACTCACAATATGCATTGGGAATC ATTCAAGCACAACCAGATAAGAGTGAATCAGAGTTAGTCAGTCAAATAATAGAGCAGTTA ATAAAAAAGGAAAAAGTCTACCTGGCATGGGTACCAGCACACAAAGGAATTGGAGGAAAT GAACAAGTAGATGGGTTGGTCAGTGCTGGAATCAGGAAAGTACTATTTTTAGATGGAATA GATAAGGCCCAAGAAGAACATGAGAAATATCACAGTAATTGGAGAGCAATGGCTAGTGAT TTTAACCTACCACCTGTAGTAGCAAAAGAAATAGTAGCCAGCTGTGATAAATGTCAGCTA AAAGGGGAAGCCATGCATGGACAAGTAGACTGTAGCCCAGGAATATGGCAGCTAGATTGT ACACATTTAGAAGGAAAAGTTATCTTGGTAGCAGTTCATGTAGCCAGTGGATATATAGAA GCAGAAGTAATTCCAGCAGAGACAGGGCAAGAAACAGCATACTTCCTCTTAAAATTAGCA GGAAGATGGCCAGTAAAAACAGTACATACAGACAATGGCAGCAATTTCACCAGTACTACA GTTAAGGCCGCCTGTTGGTGGGCGGGGATCAAGCAGGAATTTGGCATTCCCTACAATCCC CAAAGTCAAGGAGTAATAGAATCTATGAATAAAGAATTAAAGAAAATTATAGGACAGGTA AGAGATCAGGCTGAACATCTTAAGACAGCAGTACAAATGGCAGTATTCATCCACAATTTT AAAAGAAAAGGGGGGATTGGGGGGTACAGTGCAGGGGAAAGAATAGTAGACATAATAGCA ACAGACATACAAACTAAAGAATTACAAAAACAAATTACAAAAATTCAAAATTTTCGGGTT TATTACAGGGACAGCAGAGATCCAGTTTGGAAAGGACCAGCAAAGCTCCTCTGGAAAGGT GAAGGGGCAGTAGTAATACAAGATAATAGTGACATAAAAGTAGTGCCAAGAAGAAAAGCA AAGATCATCAGGGATTATGGAAAACAGATGGCAGGTGATGATTGTGTGGCAAGTAGACAG GATGAGGATTAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function endoribonuclease activity, producing 5'-phosphomonoesters function catalytic activity function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function integrase activity function hydrolase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding process DNA replication process metabolism process DNA metabolism process RNA-dependent DNA replication process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "
drug:(3-Carboxy-2-(R)-Hydroxy-Propyl)-Trimethyl-Ammonium	"Constituent of striated muscle and liver. It is used therapeutically to stimulate gastric and pancreatic secretions and in the treatment of hyperlipoproteinemias. [PubChem]"
drug:(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Phenol Ethers Alkyl Aryl Ethers Chlorobenzenes Aryl Chlorides Enolates Carboxylic Acids Polyamines Organochlorides phenol ether alkyl aryl ether chlorobenzene aryl halide aryl chloride ether enolate carboxylic acid polyamine carboxylic acid derivative organochloride organohalogen logP 3.21 ALOGPS logS -3 ALOGPS Water Solubility 2.27e-01 g/l ALOGPS logP 2.94 ChemAxon IUPAC Name 2-(3-chloro-4-propoxyphenyl)acetic acid ChemAxon Traditional IUPAC Name (3-chloro-4-propoxyphenyl)acetic acid ChemAxon Molecular Weight 228.672 ChemAxon Monoisotopic Weight 228.055321989 ChemAxon SMILES CCCOC1=CC=C(CC(O)=O)C=C1Cl ChemAxon Molecular Formula C11H13ClO3 ChemAxon InChI InChI=1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14) ChemAxon InChIKey InChIKey=QEJHPAGTOOIBFT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 46.53 ChemAxon Refractivity 57.91 ChemAxon Polarizability 23.12 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.69 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 2084 PubChem Substance 46504580 ChemSpider 2000 PDB 34C BE0000017 Prostaglandin G/H synthase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prostaglandin G/H synthase 1 Involved in peroxidase activity May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells PTGS1 9q32-q33.3 Microsome; microsomal membrane; peripheral membrane protein None 7.39 68657.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9604 GenAtlas PTGS1 GeneCards PTGS1 GenBank Gene Database M31822 GenBank Protein Database 387018 UniProtKB P23219 UniProt Accession PGH1_HUMAN COX-1 Cyclooxygenase- 1 EC 1.14.99.1 PGH synthase 1 PGHS-1 PHS 1 Prostaglandin G/H synthase 1 precursor Prostaglandin H2 synthase 1 Prostaglandin-endoperoxide synthase 1 >Prostaglandin G/H synthase 1 precursor MSRSLLLRFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFGLDRYQCDCTR TGYSGPNCTIPGLWTWLRNSLRPSPSFTHFLLTHGRWFWEFVNATFIREMLMRLVLTVRS NLIPSPPTYNSAHDYISWESFSNVSYYTRILPSVPKDCPTPMGTKGKKQLPDAQLLARRF LLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQ YQLRLFKDGKLKYQVLDGEMYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLY ATLWLREHNRVCDLLKAEHPTWGDEQLFQTTRLILIGETIKIVIEEYVQQLSGYFLQLKF DPELLFGVQFQYRNRIAMEFNHLYHWHPLMPDSFKVGSQEYSYEQFLFNTSMLVDYGVEA LVDAFSRQIAGRIGGGRNMDHHILHVAVDVIRESREMRLQPFNEYRKRFGMKPYTSFQEL VGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEIGAPFSLKGLLGNPICS PEYWKPSTFGGEVGFNIVKTATLKKLVCLNTKTCPYVSFRVPDASQDDGPAVERPSTEL >1800 bp ATGAGCCGGAGTCTCTTGCTCCGGTTCTTGCTGTTGCTGCTCCTGCTCCCGCCGCTCCCC GTCCTGCTCGCGGACCCAGGGGCGCCCACGCCAGTGAATCCCTGTTGTTACTATCCATGC CAGCACCAGGGCATCTGTGTCCGCTTCGGCCTTGACCGCTACCAGTGTGACTGCACCCGC ACGGGCTATTCCGGCCCCAACTGCACCATCCCTGGCCTGTGGACCTGGCTCCGGAATTCA CTGCGGCCCAGCCCCTCTTTCACCCACTTCCTGCTCACTCACGGGCGCTGGTTCTGGGAG TTTGTCAATGCCACCTTCATCCGAGAGATGCTCATGCTCCTGGTACTCACAGTGCGCTCC AACCTTATCCCCAGTCCCCCCACCTACAACTCTGCACATGACTACATCAGCTGGGAGTCT TTCTCCAACGTGAGCTATTACACTCGTATTCTGCCCTCTGTGCCTAAAGATTGCCCCACA CCCATGGGAACCAAAGGGAAGAAGCAGTTGCCAGATGCCCAGCTCCTGGCCCGCCGCTTC CTGCTCAGGAGGAAGTTCATACCTGACCCCCAAGGCACCAACCTCATGTTTGCCTTCTTT GCACAACACTTCACCCACCAGTTCTTCAAAACTTCTGGCAAGATGGGTCCTGGCTTCACC AAGGCCTTGGGCCATGGGGTAGACCTCGGCCACATTTATGGAGACAATCTGGAGCGTCAG TATCAACTGCGGCTCTTTAAGGATGGGAAACTCAAGTACCAGGTGCTGGATGGAGAAATG TACCCGCCCTCGGTAGAAGAGGCGCCTGTGTTGATGCACTACCCCCGAGGCATCCCGCCC CAGAGCCAGATGGCTGTGGGCCAGGAGGTGTTTGGGCTGCTTCCTGGGCTCATGCTGTAT GCCACGCTCTGGCTACGTGAGCACAACCGTGTGTGTGACCTGCTGAAGGCTGAGCACCCC ACCTGGGGCGATGAGCAGCTTTTCCAGACGACCCGCCTCATCCTCATAGGGGAGACCATC AAGATTGTCATCGAGGAGTACGTGCAGCAGCTGAGTGGCTATTTCCTGCAGCTGAAATTT GACCCAGAGCTGCTGTTCGGTGTCCAGTTCCAATACCGCAACCGCATTGCCACGGAGTTC AACCATCTCTACCACTGGCACCCCCTCATGCCTGACTCCTTCAAGGTGGGCTCCCAGGAG TACAGCTACGAGCAGTTCTTGTTCAACACCTCCATGTTGGTGGACTATGGGGTTGAGGCC CTGGTGGATGCCTTCTCTCGCCAGATTGCTGGCCGGATCGGTGGGGGCAGGAACATGGAC CACCACATCCTGCATGTGGCTGTGGATGTCATCAGGGAGTCTCGGGAGATGCGGCTGCAG CCCTTCAATGAGTACCGCAAGAGGTTTGGCATGAAACCCTACACCTCCTTCCAGGAGCTC GTAGGAGAGAAGGAGATGGCAGCAGAGTTGGAGGAATTGTATGGAGACATTGATGCGTTG GAGTTCTACCCTGGACTGCTTCTTGAAAAGTGCCATCCAAACTCTATCTTTGGGGAGAGT ATGATAGAGATTGGGGCTCCCTTTTCCCTCAAGGGTCTCCTAGGGAATCCCATCTGTTCT CCGGAGTACTGGAAGCCGAGCACATTTGGCGGCGAGGTGGGCTTTAACATTGTCAAGACG GCCACACTGAAGAAGCTGGTCTGCCTCAACACCAAGACCTGTCCCTACGTTTCCTTCCGT GTGCCGGATGCCAGTCAGGATGATGGGCCTGCTGTGGAGCGACCATCCACAGAGCTCTGA PF03098 An_peroxidase PF00008 EGF function antioxidant activity function peroxidase activity "
drug:(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE	" experimental This compound belongs to the pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrolopyridines Organic Compounds Heterocyclic Compounds Pyrrolopyridines Tropanes Pyrrole Carboxylic Acids and Derivatives Pyridines and Derivatives Piperidines Substituted Pyrroles Pyrrolidines Tertiary Amines Carboxylic Acid Esters Enolates Dialkyl Ethers Polyamines pyrrole-3-carboxylic acid or derivative piperidine pyridine substituted pyrrole pyrrole pyrrolidine tertiary amine carboxylic acid ester polyamine enolate carboxylic acid derivative dialkyl ether ether organonitrogen compound amine logP 2.07 ALOGPS logS -2.5 ALOGPS Water Solubility 9.83e-01 g/l ALOGPS logP 1.78 ChemAxon IUPAC Name (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate ChemAxon Traditional IUPAC Name (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate ChemAxon Molecular Weight 285.341 ChemAxon Monoisotopic Weight 285.147726867 ChemAxon SMILES [H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C1=CNC3=C1C=CC=N3)N2C ChemAxon Molecular Formula C16H19N3O2 ChemAxon InChI InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+ ChemAxon InChIKey InChIKey=WQGFCATXRXQKNB-GDNZZTSVSA-N ChemAxon Polar Surface Area (PSA) 58.22 ChemAxon Refractivity 79.3 ChemAxon Polarizability 30.32 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 11.64 ChemAxon pKa (strongest basic) 9.33 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24752838 PubChem Substance 99443714 PDB 7CS BE0003382 Serine/threonine-protein kinase Chk1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase Chk1 Involved in protein kinase activity Required for checkpoint mediated cell cycle arrest in response to DNA damage or the presence of unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. Recognizes the substrate consensus sequence [R-X-X- S/T]. Binds to and phosphorylates CDC25A, CDC25B and CDC25C. Phosphorylation of CDC25A at 'Ser-178' and 'Thr-507' and phosphorylation of CDC25C at 'Ser-216' creates binding sites for 14-3-3 proteins which inhibit CDC25A and CDC25C. Phosphorylation of CDC25A at 'Ser-76', 'Ser-124', 'Ser-178', 'Ser-279' and 'Ser- 293' promotes proteolysis of CDC25A. Inhibition of CDC25 activity leads to increased inhibitory tyrosine phosphorylation of CDK- cyclin complexes and blocks cell cycle progression. Binds to and phosphorylates RAD51 at 'Thr-309', which may enhance the association of RAD51 with chromatin and promote DNA repair by homologous recombination. Binds to and phosphorylates TLK1 at 'Ser-743', which prevents the TLK1-dependent phosphorylation of the chromatin assembly factor ASF1A. This may affect chromatin assembly during S phase or DNA repair. May also phosphorylate multiple sites within the C-terminus of TP53, which promotes activation of TP53 by acetylation and enhances suppression of cellular proliferation CHEK1 11q24-q24 Nucleus. Cytoplasm None 8.38 54420.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1925 GenAtlas CHEK1 GenBank Gene Database AF016582 UniProtKB O14757 UniProt Accession CHK1_HUMAN EC 2.7.11.1 >Serine/threonine-protein kinase Chk1 MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINK MLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVY LHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLK RREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLA LLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDF SPVNSASSEENVKYSSSQPEPRTGLSLWDTSPSYIDKLVQGISFSQPTCPDHMLLNSQLL GTPGSSQNPWQRLVKRMTRFFTKLDADKSYQCLKETCEKLGYQWKKSCMNQVTISTTDRR NNKLIFKVNLLEMDDKILVDFRLSKGDGLEFKRHFLKIKGKLIDIVSSQKVWLPAT >1431 bp ATGGCAGTGCCCTTTGTGGAAGACTGGGACTTGGTGCAAACCCTGGGAGAAGGTGCCTAT GGAGAAGTTCAACTTGCTGTGAATAGAGTAACTGAAGAAGCAGTCGCAGTGAAGATTGTA GATATGAAGCGTGCCGTAGACTGTCCAGAAAATATTAAGAAAGAGATCTGTATCAATAAA ATGCTAAATCATGAAAATGTAGTAAAATTCTATGGTCACAGGAGAGAAGGCAATATCCAA TATTTATTTCTGGAGTACTGTAGTGGAGGAGAGCTTTTTGACAGAATAGAGCCAGACATA GGCATGCCTGAACCAGATGCTCAGAGATTCTTCCATCAACTCATGGCAGGGGTGGTTTAT CTGCATGGTATTGGAATAACTCACAGGGATATTAAACCAGAAAATCTTCTGTTGGATGAA AGGGATAACCTCAAAATCTCAGACTTTGGCTTGGCAACAGTATTTCGGTATAATAATCGT GAGCGTTTGTTGAACAAGATGTGTGGTACTTTACCATATGTTGCTCCAGAACTTCTGAAG AGAAGAGAATTTCATGCAGAACCAGTTGATGTTTGGTCCTGTGGAATAGTACTTACTGCA ATGCTCGCTGGAGAATTGCCATGGGACCAACCCAGTGACAGCTGTCAGGAGTATTCTGAC TGGAAAGAAAAAAAAACATACCTCAACCCTTGGAAAAAAATCGATTCTGCTCCTCTAGCT CTGCTGCATAAAATCTTAGTTGAGAATCCATCAGCAAGAATTACCATTCCAGACATCAAA AAAGATAGATGGTACAACAAACCCCTCAAGAAAGGGGCAAAAAGGCCCCGAGTCACTTCA GGTGGTGTGTCAGAGTCTCCCAGTGGATTTTCTAAGCACATTCAATCCAATTTGGACTTC TCTCCAGTAAACAGTGCTTCTAGTGAAGAAAATGTGAAGTACTCCAGTTCTCAGCCAGAA CCCCGCACAGGTCTTTCCTTATGGGATACCAGCCCCTCATACATTGATAAATTGGTACAA GGGATCAGCTTTTCCCAGCCCACATGTCCTGATCATATGCTTTTGAATAGTCAGTTACTT GGCACCCCAGGATCCTCACAGAACCCCTGGCAGCGGTTGGTCAAAAGAATGACACGATTC TTTACCAAATTGGATGCAGACAAATCTTATCAATGCCTGAAAGAGACTTGTGAGAAGTTG GGCTATCAATGGAAGAAAAGTTGTATGAATCAGGTTACTATATCAACAACTGATAGGAGA AACAATAAACTCATTTTCAAAGTGAATTTGTTAGAAATGGATGATAAAATATTGGTTGAC TTCCGGCTTTCTAAGGGTGATGGATTGGAGTTCAAGAGACACTTCCTGAAGATTAAAGGG AAGCTGATTGATATTGTGAGCAGCCAGAAGGTTTGGCTTCCTGCCACATGA PF00069 Pkinase function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification "
drug:(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE	" experimental This compound belongs to the dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene connected by a cycloheptene ring. Dibenzocycloheptenes Organic Compounds Benzenoids Dibenzocycloheptenes Tropanes Piperidines Benzene and Substituted Derivatives Pyrrolidines Dialkyl Ethers Polyamines tropane piperidine benzene pyrrolidine dialkyl ether polyamine ether amine organonitrogen compound logP 1.31 ALOGPS logS -8.1 ALOGPS Water Solubility 2.76e-06 g/l ALOGPS logP 0.59 ChemAxon IUPAC Name (1R,3R,5S)-8,8-dimethyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octan-8-ium ChemAxon Traditional IUPAC Name (1R,3R,5S)-8,8-dimethyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octan-8-ium ChemAxon Molecular Weight 348.5011 ChemAxon Monoisotopic Weight 348.232739587 ChemAxon SMILES [H][C@]12CC[C@]([H])(C[C@]([H])(C1)OC1C3=CC=CC=C3CCC3=C1C=CC=C3)[N+]2(C)C ChemAxon Molecular Formula C24H30NO ChemAxon InChI InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21- ChemAxon InChIKey InChIKey=BADPXOSJBUEVTR-WKCHPHFGSA-N ChemAxon Polar Surface Area (PSA) 9.23 ChemAxon Refractivity 118.43 ChemAxon Polarizability 41 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -4.2 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 21124461 PubChem Substance 99443965 PDB BS1 BE0003963 CHRNA7-FAM7A fusion protein Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown CHRNA7-FAM7A fusion protein Involved in extracellular ligand-gated ion channel acti CHRFAM7A 15q13.1 Membrane 144-164 172-192 205-225 240-254 380-400 6.55 46217.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:15781 GeneCards CHRFAM7A GenBank Gene Database AK292984 GenBank Protein Database 158259429 UniProtKB Q494W8 UniProt Accession CRFM7_HUMAN CHRNA7-DR1 D-10 >CHRNA7-FAM7A fusion protein MQKYCIYQHFQFQLLIQHLWIAANCDIADERFDATFHTNVLVNSSGHCQYLPPGIFKSSC YIDVRWFPFDVQHCKLKFGSWSYGGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFY ECCKEPYPDVTFTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLL SLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPDGGKMPKW TRVILLNWCAWFLRMKRPGEDKVRPACQHKQRRCSLASVEMSAVAPPPASNGNLLYIGFR GLDGVHCVPTPDSGVVCGRMACSPTHDEHLLHGGQPPEGDPDLAKILEEVRYIANRFRCQ DESEAVCSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA >1239 bp ATGCAAAAATATTGCATCTACCAGCATTTTCAGTTCCAATTGCTAATCCAGCATTTGTGG ATAGCTGCAAACTGTGATATTGCTGATGAGCGCTTTGACGCCACATTCCACACTAACGTG TTGGTGAATTCTTCTGGGCATTGCCAGTACCTGCCTCCAGGCATATTCAAGAGTTCCTGC TACATCGATGTACGCTGGTTTCCCTTTGATGTGCAGCACTGCAAACTGAAGTTTGGGTCC TGGTCTTACGGAGGCTGGTCCTTGGATCTGCAGATGCAGGAGGCAGATATCAGTGGCTAT ATCCCCAATGGAGAATGGGACCTAGTGGGAATCCCCGGCAAGAGGAGTGAAAGGTTCTAT GAGTGCTGCAAAGAGCCCTACCCTGATGTCACCTTCACAGTGACCATGCGCCGCAGGACA CTCTACTATGGCCTCAACCTGCTGATCCCCTGTGTGCTCATCTCCGCCCTCGCCCTGCTG GTGTTCCTGCTTCCTGCAGATTCCGGGGAGAAGATTTCCCTGGGGATAACAGTCTTACTC TCTCTTACCGTCTTCATGCTGCTCGTGGCTGAGATCATGCCCGCAACATCCGATTCGGTA CCATTGATAGCCCAGTACTTCGCCAGCACCATGATCATCGTGGGCCTCTCGGTGGTGGTG ACGGTGATCGTGCTGCAGTACCACCACCACGACCCCGACGGGGGCAAGATGCCCAAGTGG ACCAGAGTCATCCTTCTGAACTGGTGCGCGTGGTTCCTGCGAATGAAGAGGCCCGGGGAG GACAAGGTGCGCCCGGCCTGCCAGCACAAGCAGCGGCGCTGCAGCCTGGCCAGTGTGGAG ATGAGCGCCGTGGCGCCGCCGCCCGCCAGCAACGGGAACCTGCTGTACATCGGCTTCCGC GGCCTGGACGGCGTGCACTGTGTCCCGACCCCCGACTCTGGGGTAGTGTGTGGCCGCATG GCCTGCTCCCCCACGCACGATGAGCACCTCCTGCACGGTGGGCAACCCCCCGAGGGGGAC CCGGACTTGGCCAAGATCCTGGAGGAGGTCCGCTACATTGCCAACCGCTTCCGCTGCCAG GACGAAAGCGAGGCGGTCTGCAGCGAGTGGAAGTTCGCCGCCTGTGTGGTGGACCGCCTG TGCCTCATGGCCTTCTCGGTCTTCACCATCATCTGCACCATCGGCATCCTGATGTCGGCT CCCAACTTCGTGGAGGCCGTGTCCAAAGACTTTGCGTAA PF02931 Neur_chan_LBD PF02932 Neur_chan_memb component cell component postsynaptic membrane component intrinsic to membrane component integral to membrane component membrane function receptor activity function transporter activity function ligand-gated ion channel activity function extracellular ligand-gated ion channel activity function neurotransmitter receptor activity function ion transporter activity function ion channel activity function signal transducer activity process cellular physiological process process transport process ion transport process physiological process "
drug:(3-Formyl-but-3-Enyl)-Phosphonic Acid	" experimental This compound belongs to the organic phosphonic acids. These are organic compounds containing phosphonic acid. Organic Phosphonic Acids Organic Compounds Organophosphorus Compounds Organic Phosphonic Acids and Derivatives Organic Phosphonic Acids Polyamines Enolates Aldehydes enolate polyamine aldehyde logP -0.85 ALOGPS logS -1 ALOGPS Water Solubility 1.54e+01 g/l ALOGPS logP -1 ChemAxon IUPAC Name (3-methylidene-4-oxobutyl)phosphonic acid ChemAxon Traditional IUPAC Name 3-methylidene-4-oxobutylphosphonic acid ChemAxon Molecular Weight 164.0963 ChemAxon Monoisotopic Weight 164.023845288 ChemAxon SMILES OP(O)(=O)CCC(=C)C=O ChemAxon Molecular Formula C5H9O4P ChemAxon InChI InChI=1S/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9) ChemAxon InChIKey InChIKey=UBLMBCUBDKMVMQ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 36.29 ChemAxon Polarizability 13.91 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.8 ChemAxon pKa (strongest basic) -4.5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4628690 PubChem Substance 46509067 PDB CYX BE0001536 Glyceraldehyde-3-phosphate dehydrogenase, glycosomal Trypanosoma cruzi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glyceraldehyde-3-phosphate dehydrogenase, glycosomal Carbohydrate transport and metabolism D-glyceraldehyde 3-phosphate + phosphate + NAD(+) = 3-phospho-D-glyceroyl phosphate + NADH Glycosome None 9.01 39061.0 Trypanosoma cruzi GenBank Gene Database X52898 GenBank Protein Database 10609 UniProtKB P22513 UniProt Accession G3PG_TRYCR EC 1.2.1.12 GAPDH >Glyceraldehyde-3-phosphate dehydrogenase, glycosomal MPIKVGINGFGRIGRMVFQALCEDGLLGTEIDVVAVVDMNTDAEYFAYQMRYDTVHGKFK YEVTTTKSSPSVAKDDTLVVNGHRILCVKAQRNPADLPWGKLGVEYVIESTGLFTAKAAA EGHLRGGARKVVISAPASGGAKTLVMGVNHHEYNPSEHHVVSNASCTTNCLAPIVHVLVK EGFGVQTGLMTTIHSYTATQKTVDGVSVKDWRGGRAAAVNIIPSTTGAAKAVGMVIPSTQ GKLTGMSFRVPTPDVSVVDLTFTAARDTSIQEIDAALKRASKTYMKGILGYTDEELVSAD FINDNRSSIYDSKATLQNNLPKERRFFKIVSWYDNEWGYSHRVVDLVRHMASKDRSARL >1080 bp ATGCCCATCAAGGTCGGTATCAACGGCTTTGGCCGCATCGGACGCATGGTCTTTCAGGCC TTGTGTGAGGACGGCCTTCTCGGGACGGAGATTGACGTCGTGGCGGTGGTCGATATGAAC ACGGATGCCGAGTACTTTGCGTACCAGATGCGTTACGACACCGTGCATGGCAAGTTCAAG TACGAGGTGACGACGACGAAGAGCAGCCCCTCCGTTGCGAAGGACGACACGCTTGTGGTG AATGGCCACCGTATCCTGTGCGTGAAGGCGCAGCGGAACCCGGCGGATCTCCCATGGGGC AAGCTTGGTGTGGAGTACGTAATTGAATCAACGGGCCTGTTCACCGCCAAGGCGGCGGCG GAGGGCCACCTGCGCGGCGGTGCACGGAAGGTCGTCATCAGCGCTCCCGCCTCTGGTGGC GCCAAGACACTTGTGATGGGCGTGAACCATCACGAGTACAACCCCAGTGAGCACCACGTT GTGTCTAACGCGTCATGCACGACCAATTGCCTTGCGCCCATTGTGCACGTCCTGGTGAAG GAGGGATTCGGCGTGCAGACCGGCCTCATGACGACGATCCACTCGTACACAGCAACGCAG AAGACGGTGGACGGTGTGTCGGTGAAGGACTGGCGTGGCGGTCGTGCGGCTGCTGTCAAC ATCATTCCGAGCACGACTGGTGCGGCGAAGGCGGTGGGCATGGTGATTCCGAGCACCCAG GGCAAGCTGACGGGCATGTCTTTTCGTGTCCCCACCCCGGACGTGTCCGTGGTGGATCTC ACCTTCACTGCGGCGCGCGACACCAGCATACAGGAGATCGACGCCGCCCTGAAGCGCGCG TCTAAGACTTACATGAAAGGAATTCTCGGCTACACGGACGAGGAGCTTGTGAGTGCAGAC TTCATTAATGACAACCGCAGCTCCATTTACGACTCCAAGGCAACGCTGCAGAACAACCTG CCGAAGGAGCGCCGCTTCTTCAAGATTGTGTCGTGGTACGACAACGAGTGGGGATACTCC CACCGCGTGGTGGACCTTGTACGCCACATGGCCTCGAAGGATCGTTCGGCAAGGTTGTAG PF02800 Gp_dh_C PF00044 Gp_dh_N function catalytic activity function NAD binding function oxidoreductase activity, acting on the aldehyde or oxo group of donors function oxidoreductase activity function oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor function cofactor binding function glyceraldehyde-3-phosphate dehydrogenase activity function coenzyme binding function glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) activity function binding process glucose catabolism process glycolysis process metabolism process cellular metabolism process alcohol metabolism process monosaccharide metabolism process hexose metabolism process glucose metabolism process physiological process "
drug:(3-{3-[[2-Chloro-3-(Trifluoromethyl)Benzyl](2,2-Diphenylethyl)Amino]Propoxy}Phenyl)Acetic Acid	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Phenylpropylamines Phenol Ethers Alkyl Aryl Ethers Chlorobenzenes Aryl Chlorides Tertiary Amines Enolates Polyamines Carboxylic Acids Organofluorides Alkyl Fluorides Organochlorides phenol ether alkyl aryl ether chlorobenzene aryl chloride aryl halide tertiary amine carboxylic acid derivative enolate carboxylic acid ether polyamine organohalogen organochloride organofluoride amine alkyl halide alkyl fluoride organonitrogen compound logP 7.7 ALOGPS logS -6.9 ALOGPS Water Solubility 7.30e-05 g/l ALOGPS logP 5.99 ChemAxon IUPAC Name 2-{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}[(2S)-2-cyclohexyl-2-phenylethyl]amino)propoxy]phenyl}acetic acid ChemAxon Traditional IUPAC Name {3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}[(2S)-2-cyclohexyl-2-phenylethyl]amino)propoxy]phenyl}acetic acid ChemAxon Molecular Weight 588.1 ChemAxon Monoisotopic Weight 587.241406377 ChemAxon SMILES OC(=O)CC1=CC=CC(OCCCN(C[C@@H](C2CCCCC2)C2=CC=CC=C2)CC2=CC=CC(=C2Cl)C(F)(F)F)=C1 ChemAxon Molecular Formula C33H37ClF3NO3 ChemAxon InChI InChI=1S/C33H37ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1,3-4,7-8,10-12,15-17,20,26,29H,2,5-6,9,13-14,18-19,21-23H2,(H,39,40)/t29-/m1/s1 ChemAxon InChIKey InChIKey=AVXMWVZLCQSTKR-GDLZYMKVSA-N ChemAxon Polar Surface Area (PSA) 49.77 ChemAxon Refractivity 157.09 ChemAxon Polarizability 60.58 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.88 ChemAxon pKa (strongest basic) 8.74 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936791 PubChem Substance 46507779 BindingDB 19992 PDB 965 BE0001598 Oxysterols receptor LXR-beta Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Oxysterols receptor LXR-beta Involved in transcription factor activity Orphan receptor. Binds preferentially to double-stranded oligonucleotide direct repeats having the consensus half-site sequence 5'-AGGTCA-3' and 4-nt spacing (DR-4) NR1H2 19q13.3-19q13.3 Nucleus (Potential) None 7.8 51102.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7965 GenAtlas NR1H2 GeneCards NR1H2 GenBank Gene Database U07132 GenBank Protein Database 641962 IUPHAR 601 Guide to Pharmacology 89 UniProtKB P55055 UniProt Accession NR1H2_HUMAN Liver X receptor beta Nuclear orphan receptor LXR-beta Nuclear receptor NER Ubiquitously-expressed nuclear receptor >Oxysterols receptor LXR-beta MSSPTTSSLDTPLPGNGPPQPGAPSSSPTVKEEGPEPWPGGPDPDVPGTDEASSACSTDW VIPDPEEEPERKRKKGPAPKMLGHELCRVCGDKASGFHYNVLSCEGCKGFFRRSVVRGGA RRYACRGGGTCQMDAFMRRKCQQCRLRKCKEAGMREQCVLSEEQIRKKKIRKQQQQESQS QSQSPVGPQGSSSSASGPGASPGGSEAGSQGSGEGEGVQLTAAQELMIQQLVAAQLQCNK RSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQ IALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAM RRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPR MLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE >1386 bp ATGTCCTCTCCTACCACGAGTTCCCTGGATACCCCCCTGCCTGGAAATGGCCCCCCTCAG CCTGGCGCCCCTTCTTCTTCACCCACTGTAAAGGAGGAGGGTCCGGAGCCGTGGCCCGGG GGTCCGGACCCTGATGTCCCAGGCACTGATGAGGCCAGCTCAGCCTGCAGCACAGACTGG GTCATCCCAGATCCCGAAGAGGAACCAGAGCGCAAGCGAAAGAAGGGCCCAGCCCCGAAG ATGCTGGGCCACGAGCTTTGCCGTGTCTGTGGGGACAAGGCCTCCGGCTTCCACTACAAC GTGCTCAGCTGCGAAGGCTGCAAGGGCTTCTTCCGGCGCAGTGTGGTCCGTGGTGGGGCC AGGCGCTATGCCTGCCGGGGTGGCGGAACCTGCCAGATGGACGCTTTCATGCGGCGCAAG TGCCAGCAGTGCCGGCTGCGCAAGTGCAAGGAGGCAGGGATGAGGGAGCAGTGCGTCCTT TCTGAAGAACAGATCCGGAAGAAGAAGATTCGGAAACAGCAGCAGCAGGAGTCACAGTCA CAGTCGCAGTCACCTGTGGGGCCGCAGGGCAGCAGCAGCTCAGCCTCTGGGCCTGGGGCT TCCCCTGGTGGATCTGAGGCAGGCAGCCAGGGCTCCGGGGAAGGCGAGGGTGTCCAGCTA ACAGCGGCTCAAGAACTAATGATCCAGCAGTTGGTGGCGGCCCAACTGCAGTGCAACAAA CGCTCCTTCTCCGACCAGCCCAAAGTCACGCCCTGGCCCCTGGGCGCAGACCCCCAGTCC CGAGATGCCCGCCAGCAACGCTTTGCCCACTTCACGGAGCTGGCCATCATCTCAGTCCAG GAGATCGTGGACTTCGCTAAGCAAGTGCCTGGTTTCCTGCAGCTGGGCCGGGAGGACCAG ATCGCCCTCCTGAAGGCATCCACTATCGAGATCATGCTGCTAGAGACAGCCAGGCGCTAC AACCACGAGACAGAGTGTATCACCTTCTTGAAGGACTTCACCTACAGCAAGGACGACTTC CACCGTGCAGGCCTGCAGGTGGAGTTCATCAACCCCATCTTCGAGTTCTCGCGGGCCATG CGGCGGCTGGGCCTGGACGACGCTGAGTACGCCCTGCTCATCGCCATCAACATCTTCTCG GCCGACCGGCCCAACGTGCAGGAGCCGGGCCGCGTGGAGGCGTTGCAGCAGCCCTACGTG GAGGCGCTGCTGTCCTACACGCGCATCAAGAGGCCGCAGGACCAGCTGCGCTTCCCGCGC ATGCTCATGAAGCTGGTGAGCCTGCGCACGCTGAGCTCTGTGCACTCGGAGCAGGTCTTC GCCTTGCGGCTCCAGGACAAGAAGCTGCCGCCTCTGCTGTCGGAGATCTGGGACGTCCAC GAGTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism "
drug:(3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE	" experimental This compound belongs to the nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups. Nitronaphthalenes Organic Compounds Benzenoids Acenes and Derivatives Naphthalenes Isoindolones Nitrobenzenes Pyrrolidones N-substituted Carboxylic Acid Imides Tertiary Carboxylic Acid Amides Nitronic Acids Tertiary Amines Nitro Compounds Lactams Polyamines Organic Oxoazanium Compounds Carboxylic Acids Isoindlines isoindolone nitrobenzene isoindole or derivative isoindoline pyrrolidone benzene carboxylic acid imide, n-substituted tertiary carboxylic acid amide carboxylic acid imide pyrrolidine nitronic acid carboxamide group tertiary amine nitro compound lactam polyamine organic oxoazanium carboxylic acid derivative carboxylic acid amine organonitrogen compound logP 3.28 ALOGPS logS -4.6 ALOGPS Water Solubility 9.03e-03 g/l ALOGPS logP 3.44 ChemAxon IUPAC Name (1S,2R,6S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.0^{2,6}]undecane-3,5-dione ChemAxon Traditional IUPAC Name (1S,2R,6S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.0^{2,6}]undecane-3,5-dione ChemAxon Molecular Weight 350.3679 ChemAxon Monoisotopic Weight 350.126657074 ChemAxon SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@]1([H])CC[C@@]2([H])CC1)C1=CC=C(C2=CC=CC=C12)[N+]([O-])=O ChemAxon Molecular Formula C20H18N2O4 ChemAxon InChI InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11-,12+,17-,18+ ChemAxon InChIKey InChIKey=DEJXHCDDTLTVNB-FRVJLOGJSA-N ChemAxon Polar Surface Area (PSA) 83.2 ChemAxon Refractivity 94.57 ChemAxon Polarizability 35.67 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 16.91 ChemAxon pKa (strongest basic) -1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5326911 PubChem Substance 46506034 ChemSpider 21607660 PDB HYQ BE0000132 Androgen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Androgen receptor Involved in DNA binding The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Activated, but not phosphorylated, by HIPK3 AR Xq11.2-q12 Nucleus None 6.38 98990.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:644 GenAtlas AR GeneCards AR GenBank Gene Database M20132 GenBank Protein Database 178628 IUPHAR 628 Guide to Pharmacology 107 UniProtKB P10275 UniProt Accession ANDR_HUMAN Dihydrotestosterone receptor >Androgen receptor MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQ QQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSA LECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLK DILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKA VSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKS TEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSR DYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGP GSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPY GYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLE TARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRND CTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLT VSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRM YSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDR IIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIIS VQVPKILSGKVKPIYFHTQ >2760 bp ATGGAAGTGCAGTTAGGGCTGGGAAGGGTCTACCCTCGGCCGCCGTCCAAGACCTACCGA GGAGCTTTCCAGAATCTGTTCCAGAGCGTGCGCGAAGTGATCCAGAACCCGGGCCCCAGG CACCCAGAGGCCGCGAGCGCAGCACCTCCCGGCGCCAGTTTGCTGCTGCTGCAGCAGCAG CAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAAGAGACT AGCCCCAGGCAGCAGCAGCAGCAGCAGGGTGAGGATGGTTCTCCCCAAGCCCATCGTAGA GGCCCCACAGGCTACCTGGTCCTGGATGAGGAACAGCAACCTTCACAGCCGCAGTCGGCC CTGGAGTGCCACCCCGAGAGAGGTTGCGTCCCAGAGCCTGGAGCCGCCGTGGCCGCCAGC AAGGGGCTGCCGCAGCAGCTGCCAGCACCTCCGGACGAGGATGACTCAGCTGCCCCATCC ACGTTGTCCCTGCTGGGCCCCACTTTCCCCGGCTTAAGCAGCTGCTCCGCTGACCTTAAA GACATCCTGAGCGAGGCCAGCACCATGCAACTCCTTCAGCAACAGCAGCAGGAAGCAGTA TCCGAAGGCAGCAGCAGCGGGAGAGCGAGGGAGGCCTCGGGGGCTCCCACTTCCTCCAAG GACAATTACTTAGGGGGCACTTCGACCATTTCTGACAACGCCAAGGAGTTGTGTAAGGCA GTGTCGGTGTCCATGGGCCTGGGTGTGGAGGCGTTGGAGCATCTGAGTCCAGGGGAACAG CTTCGGGGGGATTGCATGTACGCCCCACTTTTGGGAGTTCCACCCGCTGTGCGTCCCACT CCTTGTGCCCCATTGGCCGAATGCAAAGGTTCTCTGCTAGACGACAGCGCAGGCAAGAGC ACTGAAGATACTGCTGAGTATTCCCCTTTCAAGGGAGGTTACACCAAAGGGCTAGAAGGC GAGAGCCTAGGCTGCTCTGGCAGCGCTGCAGCAGGGAGCTCCGGGACACTTGAACTGCCG TCTACCCTGTCTCTCTACAAGTCCGGAGCACTGGACGAGGCAGCTGCGTACCAGAGTCGC GACTACTACAACTTTCCACTGGCTCTGGCCGGACCGCCGCCCCCTCCGCCGCCTCCCCAT CCCCACGCTCGCATCAAGCTGGAGAACCCGCTGGACTACGGCAGCGCCTGGGCGGCTGCG GCGGCGCAGTGCCGCTATGGGGACCTGGCGAGCCTGCATGGCGCGGGTGCAGCGGGACCC GGTTCTGGGTCACCCTCAGCCGCCGCTTCCTCATCCTGGCACACTCTCTTCACAGCCGAA GAAGGCCAGTTGTATGGACCGTGTGGTGGTGGTGGGGGTGGTGGCGGCGGCGGCGGCGGC GGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGAGGCGGGAGCTGTAGCCCCCTAC GGCTACACTCGGCCCCCTCAGGGGCTGGCGGGCCAGGAAAGCGACTTCACCGCACCTGAT GTGTGGTACCCTGGCGGCATGGTGAGCAGAGTGCCCTATCCCAGTCCCACTTGTGTCAAA AGCGAAATGGGCCCCTGGATGGATAGCTACTCCGGACCTTACGGGGACATGCGTTTGGAG ACTGCCAGGGACCATGTTTTGCCCATTGACTATTACTTTCCACCCCAGAAGACCTGCCTG ATCTGTGGAGATGAAGCTTCTGGGTGTCACTATGGAGCTCTCACATGTGGAAGCTGCAAG GTCTTCTTCAAAAGAGCCGCTGAAGGGAAACAGAAGTACCTGTGCGCCAGCAGAAATGAT TGCACTATTGATAAATTCCGAAGGAAAAATTGTCCATCTTGTCGTCTTCGGAAATGTTAT GAAGCAGGGATGACTCTGGGAGCCCGGAAGCTGAAGAAACTTGGTAATCTGAAACTACAG GAGGAAGGAGAGGCTTCCAGCACCACCAGCCCCACTGAGGAGACAACCCAGAAGCTGACA GTGTCACACATTGAAGGCTATGAATGTCAGCCCATCTTTCTGAATGTCCTGGAAGCCATT GAGCCAGGTGTAGTGTGTGCTGGACACGACAACAACCAGCCCGACTCCTTTGCAGCCTTG CTCTCTAGCCTCAATGAACTGGGAGAGAGACAGCTTGTACACGTGGTCAAGTGGGCCAAG GCCTTGCCTGGCTTCCGCAACTTACACGTGGACGACCAGATGGCTGTCATTCAGTACTCC TGGATGGGGCTCATGGTGTTTGCCATGGGCTGGCGATCCTTCACCAATGTCAACTCCAGG ATGCTCTACTTCGCCCCTGATCTGGTTTTCAATGAGTACCGCATGCACAAGTCCCGGATG TACAGCCAGTGTGTCCGAATGAGGCACCTCTCTCAAGAGTTTGGATGGCTCCAAATCACC CCCCAGGAATTCCTGTGCATGAAAGCACTGCTACTCTTCAGCATTATTCCAGTGGATGGG CTGAAAAATCAAAAATTCTTTGATGAACTTCGAATGAACTACATCAAGGAACTCGATCGT ATCATTGCATGCAAAAGAAAAAATCCCACATCCTGCTCAAGACGCTTCTACCAGCTCACC AAGCTCCTGGACTCCGTGCAGCCTATTGCGAGAGAGCTGCATCAGTTCACTTTTGACCTG CTAATCAAGTCACACATGGTGAGCGTGGACTTTCCGGAAATGATGGCAGAGATCATCTCT GTGCAAGTGCCCAAGATCCTTTCTGGGAAAGTCAAGCCCATCTATTTCCACACCCAGTGA PF00104 Hormone_recep PF00105 zf-C4 PF02166 Androgen_recep component membrane-bound organelle component intracellular membrane-bound organelle component nucleus component organelle function signal transducer activity function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function steroid binding function ligand-dependent nuclear receptor activity function androgen receptor activity function DNA binding function binding process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process "
drug:(3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID	" experimental This compound belongs to the dihydroxy bile acids, alcohols and derivatives. These are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Dihydroxy Bile Acids, Alcohols and Derivatives Organic Compounds Lipids Steroids and Steroid Derivatives Bile Acids, Alcohols and Derivatives Hydroxysteroids Cyclohexanols Cyclic Alcohols and Derivatives Enolates Polyamines Carboxylic Acids 3-hydroxy-steroid 12-hydroxy-steroid cyclohexanol cyclic alcohol secondary alcohol polyamine enolate carboxylic acid carboxylic acid derivative alcohol logP 3.3 ALOGPS logS -4.3 ALOGPS Water Solubility 1.73e-02 g/l ALOGPS logP 3.79 ChemAxon IUPAC Name (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid ChemAxon Traditional IUPAC Name deoxycholic acid ChemAxon Molecular Weight 392.572 ChemAxon Monoisotopic Weight 392.292659768 ChemAxon SMILES [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C ChemAxon Molecular Formula C24H40O4 ChemAxon InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 ChemAxon InChIKey InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N ChemAxon Polar Surface Area (PSA) 77.76 ChemAxon Refractivity 109.2 ChemAxon Polarizability 46.28 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 4.65 ChemAxon pKa (strongest basic) -0.35 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 222528 PubChem Substance 99444161 ChemSpider 193196 PDB DXC BE0001236 Steroid Delta-isomerase Pseudomonas putida # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Steroid Delta-isomerase Involved in steroid delta-isomerase activity A 3-oxo-Delta(5)-steroid = a 3-oxo-Delta(4)- steroid ksi None 4.53 14536.0 Pseudomonas putida GenBank Gene Database L13127 GenBank Protein Database 309871 UniProtKB P07445 UniProt Accession SDIS_PSEPU Delta(5)-3-ketosteroid isomerase EC 5.3.3.1 >Steroid Delta-isomerase MNLPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVEDPFGQPPIHGREQIAAFYRQG LGGGKVRACLTGPVRASHNGCGAMPFRVEMVWNGQPCALDVIDVMRFDEHGRIQTMQAYW SEVNLSVREPQ >396 bp ATGAACCTACCGACTGCGCAGGAAGTCCAGGGCCTGATGGCCCGTTACATCGAGCTGGTC GATGTCGGGGATATCGAGGCGATCGTGCAGATGTACGCCGATGACGCCACGGTCGAAGAC CCGTTTGGCCAGCCGCCGATCCACGGCCGCGAGCAGATTGCCGCGTTCTATCGCCAGGGT TTGGGCGGGGGCAAGGTCCGCGCCTGCCTGACCGGGCCGGTACGGGCCAGCCATAACGGC TGCGGGGCGATGCCGTTTCGCGTCGAGATGGTCTGGAACGGCCAGCCCTGTGCACTGGAT GTCATCGATGTGATGCGCTTTGATGAGCACGGCCGGATCCAGACGATGCAAGCCTACTGG AGCGAGGTCAACCTCAGCGTGCGCGAGCCGCAGTAG PF02136 NTF2 component cell component intracellular function isomerase activity function intramolecular oxidoreductase activity function intramolecular oxidoreductase activity, transposing C=C bonds function steroid delta-isomerase activity function catalytic activity function transporter activity process physiological process process cellular physiological process process transport BE0002929 PpcA Geobacter sulfurreducens # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown PpcA Involved in iron ion binding ppcA None 9.72 9748.0 Geobacter sulfurreducens GenBank Gene Database AF505790 UniProtKB Q8GGK7 UniProt Accession Q8GGK7_GEOSN Cytochrome c3 >PpcA MKKVIASLALSVFCAGLAFAADDIVLKAKNGDVKFPHKAHQKAVPDCKKCHEKGPGKIEG FGKEMAHGKGCKGCHEEMKKGPTKCGECHKK >273 bp ATGAAAAAGGTTATTGCTTCTCTCGCGCTGTCCGTATTCTGCGCCGGCCTCGCCTTTGCC GCCGACGACATCGTCCTCAAGGCCAAGAACGGTGATGTGAAGTTCCCGCACAAGGCCCAC CAGAAGGCTGTTCCCGACTGTAAGAAGTGCCACGAGAAAGGCCCGGGCAAGATCGAGGGC TTCGGCAAAGAGATGGCTCATGGCAAGGGCTGCAAGGGGTGCCACGAAGAAATGAAGAAG GGGCCGACGAAGTGCGGCGAGTGCCACAAGAAG function tetrapyrrole binding function heme binding function ion binding function cation binding function transition metal ion binding function iron ion binding function transporter activity function electron transporter activity function binding process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport BE0004053 Elongation factor Tu GTP-binding domain-containing protein 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Elongation factor Tu GTP-binding domain-containing protein 1 Translation, ribosomal structure and biogenesis EFTUD1 15q25.2 None 5.72 125428.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:25789 GeneCards EFTUD1 GenBank Gene Database AK023181 GenBank Protein Database 10434992 UniProtKB Q7Z2Z2 UniProt Accession ETUD1_HUMAN >Elongation factor Tu GTP-binding domain-containing protein 1 MVLNSLDKMIQLQKNTANIRNICVLAHVDHGKTTLADCLISSNGIISSRLAGKLRYMDSR EDEQIRGITMKSSAISLHYATGNEEYLINLIDSPGHVDFSSEVSTAVRICDGCIIVVDAV EGVCPQTQAVLRQAWLENIRPVLVINKIDRLIVELKFTPQEAYSHLKNILEQINALTGTL FTSKVLEERAERETESQVNPNSEQGEQVYDWSTGLEDTDDSHLYFSPEQGNVVFTSAIDG WGFGIEHFARIYSQKIGIKKEVLMKTLWGDYYINMKAKKIMKGDQAKGKKPLFVQLILEN IWSLYDAVLKKDKDKIDKIVTSLGLKIGAREARHSDPKVQINAICSQWLPISHAVLAMVC QKLPSPLDITAERVERLMCTGSQTFDSFPPETQALKAAFMKCGSEDTAPVIIFVSKMFAV DAKALPQNKPRPLTQEEIAQRRERARQRHAEKLAAAQGQAPLEPTQDGSAIETCPKGEEP RGDEQQVESMTPKPVLQEENNQESFIAFARVFSGVARRGKKIFVLGPKYSPLEFLRRVPL GFSAPPDGLPQVPHMAYCALENLYLLMGRELEYLEEVPPGNVLGIGGLQDFVLKSATLCS LPSCPPFIPLNFEATPIVRVAVEPKHPSEMPQLVKGMKLLNQADPCVQILIQETGEHVLV TAGEVHLQRCLDDLKERFAKIHISVSEPIIPFRETITKPPKVDMVNEEIGKQQKVAVIHQ MKEDQSKIPEGIQVDSDGLITITTPNKLATLSVRAMPLPEEVTQILEENSDLIRSMEQLT SSLNEGENTHMIHQKTQEKIWEFKGKLEQHLTGRRWRNIVDQIWSFGPRKCGPNILVNKS EDFQNSVWTGPADKASKEASRYRDLGNSIVSGFQLATLSGPMCEEPLMGVCFVLEKWDLS KFEEQGASDLAKEGQEENETCSGGNENQELQDGCSEAFEKRTSQKGESPLTDCYGPFSGQ LIATMKEACRYALQVKPQRLMAAMYTCDIMATGDVLGRVYAVLSKREGRVLQEEMKEGTD MFIIKAVLPVAESFGFADEIRKRTSGLASPQLVFSHWEIIPSDPFWVPTTEEEYLHFGEK ADSENQARKYMNAVRKRKGLYVEEKIVEHAEKQRTLSKNK >2574 bp ATGAAAACCTTGTGGGGAGATTACTATATAAATATGAAGGCTAAAAAGATCATGAAGGGT GATCAGGCCAAAGGAAAGAAACCTTTATTTGTACAGTTGATCCTGGAAAATATATGGAGT TTGTATGATGCTGTTTTGAAAAAGGACAAAGACAAAATTGATAAAATAGTGACTTCTTTA GGATTAAAAATTGGAGCCCGGGAGGCACGACATTCAGACCCTAAAGTTCAGATCAACGCC ATTTGCAGTCAGTGGCTACCCATATCCCATGCTGTTCTTGCTATGGTGTGTCAGAAACTT CCTAGTCCCCTTGATATTACAGCTGAGAGAGTGGAGAGACTGATGTGCACAGGATCACAA ACTTTTGACTCTTTTCCACCAGAAACTCAAGCACTGAAAGCAGCTTTTATGAAATGTGGA AGTGAGGACACTGCTCCAGTTATTATATTTGTTTCCAAAATGTTTGCAGTTGATGCTAAG GCCTTGCCTCAGAATAAGCCAAGGCCTCTCACTCAAGAAGAAATTGCTCAGAGACGTGAG CGTGCAAGACAAAGGCATGCAGAGAAGCTTGCAGCAGCACAGGGACAGGCACCCTTGGAG CCCACCCAAGATGGGAGTGCCATTGAAACATGTCCAAAAGGAGACGAGCCAAGAGGTGAC GAGCAACAGGTGGAAAGTATGACCCCTAAACCTGTGCTCCAGGAAGAAAACAACCAAGAG TCTTTTATTGCATTTGCTCGGGTGTTCAGTGGTGTGGCTCGAAGAGGAAAGAAAATTTTT GTCTTGGGGCCCAAATACAGTCCTCTTGAGTTTTTACGAAGGGTACCATTAGGCTTCTCA GCTCCACCAGATGGCCTCCCCCAAGTCCCCCACATGGCATACTGTGCTCTGGAAAACCTG TATCTTCTGATGGGAAGGGAACTGGAATATCTAGAGGAGGTACCTCCAGGAAATGTGCTA GGAATAGGAGGCCTTCAAGATTTTGTGCTGAAATCTGCAACACTGTGTAGCCTGCCATCC TGCCCACCATTTATACCACTCAACTTCGAAGCCACTCCTATTGTGAGAGTTGCTGTTGAA CCAAAACATCCAAGTGAAATGCCTCGGCTCGTAAAAGGAATGAAACTGTTAAACCAGGCT GATCCCTGTGTCCAGATTTTAATTCAGGAAACGGGAGAGCACGTTTTAGTCACAGCAGGA GAAGTCCACCTTCAGCGATGCCTGGATGACTTAAAAGAAAGGTTTGCAAAGATTCATATC AGTGTATCTGAACCTATTATTCCATTCAGAGAAACAATCACAAAACCCCCAAAAGTTGAC ATGGTCAATGAAGAAATAGGCAAACAGCAAAAAGTTGCAGTCATACACCAAATGAAAGAA GATCAAAGCAAAATCCCTGAAGGAATCCAAGTTGACTCTGACGGGCTAATCACCATAACA ACTCCCAATAAACTTGCCACGCTCAGTGTTCGAGCCATGCCCCTTCCAGAAGAAGTCACC CAGATTCTGGAAGAAAATAGTGATTTGATTCGTTCTATGGAGCAGTTGACATCCTCTTTG AATGAGGGCGAAAATACTCACATGATTCATCAGAAGACCCAAGAGAAAATTTGGGAATTC AAAGGAAAACTGGAGCAACACCTAACAGGGAGAAGATGGAGGAACATTGTTGACCAAATC TGGTCATTTGGCCCAAGAAAATGTGGGCCCAACATACTAGTCAATAAAAGTGAAGATTTT CAGAACTCAGTATGGACAGGTCCAGCTGACAAAGCTTCAAAAGAAGCCAGTAGATACCGA GATTTGGGCAATAGCATTGTGAGTGGCTTCCAACTAGCAACCCTCTCTGGCCCCATGTGT GAGGAGCCTCTCATGGGTGTCTGTTTTGTTCTGGAAAAATGGGACCTAAGTAAATTTGAG GAACAAGGAGCAAGTGATCTGGCAAAAGAGGGACAGGAGGAAAATGAAACCTGTTCTGGT GGAAATGAAAACCAAGAGCTACAAGATGGCTGCTCTGAGGCCTTTGAGAAGAGGACATCA CAGAAAGGAGAATCTCCACTCACTGACTGCTATGGACCTTTCTCAGGACAGCTAATTGCC ACCATGAAAGAAGCATGTCGCTATGCACTGCAAGTGAAACCTCAGCGCCTGATGGCAGCT ATGTACACATGTGACATCATGGCCACTGGTGATGTTCTCGGTCGAGTCTATGCTGTCTTG TCAAAGAGAGAAGGTCGGGTACTTCAAGAAGAAATGAAAGAAGGGACAGACATGTTCATC ATCAAGGCTGTGCTGCCTGTTGCTGAAAGCTTTGGTTTTGCTGATGAAATCAGGAAGAGG ACAAGTGGCCTGGCCAGCCCACAACTAGTATTCAGCCATTGGGAGATCATTCCCAGTGAC CCCTTCTGGGTGCCAACTACTGAGGAGGAATACTTGCACTTTGGGGAGAAGGCTGACTCT GAGAACCAAGCCCGGAAGTACATGAACGCAGTACGAAAGCGGAAGGGGCTTTATGTGGAA GAAAAGATTGTGGAGCATGCAGAAAAGCAGAGGACACTCAGCAAAAATAAGTAG PF00009 GTP_EFTU PF00679 EFG_C PF03764 EFG_IV function guanyl nucleotide binding function GTP binding function binding function nucleotide binding function purine nucleotide binding process physiological process process metabolism process macromolecule metabolism process macromolecule biosynthesis process protein biosynthesis BE0001392 Choloylglycine hydrolase Clostridium perfringens (strain 13 / Type A) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Choloylglycine hydrolase Cell wall/membrane/envelope biogenesis The enzyme catalyzes the degradation of conjugated bile acids in the mammalian gut cbh None 5.07 37186.0 Clostridium perfringens (strain 13 / Type A) GenBank Gene Database U20191 GenBank Protein Database 882252 UniProtKB P54965 UniProt Accession CBH_CLOPE Bile salt hydrolase CBAH Conjugated bile acid hydrolase EC 3.5.1.24 >Choloylglycine hydrolase MCTGLALETKDGLHLFGRNMDIEYSFNQSIIFIPRNFKCVNKSNKKELTTKYAVLGMGTI FDDYPTFADGMNEKGLGCAGLNFPVYVSYSKEDIEGKTNIPVYNFLLWVLANFSSVEEVK EALKNANIVDIPISENIPNTTLHWMISDITGKSIVVEQTKEKLNVFDNNIGVLTNSPTFD WHVANLNQYVGLRYNQVPEFKLGDQSLTALGQGTGLVGLPGDFTPASRFIRVAFLRDAMI KNDKDSIDLIEFFHILNNVAMVRGSTRTVEEKSDLTQYTSCMCLEKGIYYYNTYENNQIN AIDMNKENLDGNEIKTYKYNKTLSINHVN >990 bp ATGTGTACAGGATTAGCCTTAGAAACAAAAGATGGATTACATTTGTTTGGAAGAAATATG GATATTGAATATTCATTTAATCAATCTATTATATTTATTCCTAGGAATTTTAAATGTGTA AACAAATCAAACAAAAAAGAATTAACAACAAAATATGCTGTTCTTGGAATGGGAACTATT TTTGATGATTATCCTACCTTTGCAGATGGTATGAATGAAAAGGGATTAGGGTGTGCTGGC TTAAATTTCCCTGTTTATGTTAGCTATTCTAAAGAAGATATAGAAGGTAAAACTAATATT CCAGTATATAATTTCTTATTATGGGTTTTAGCTAATTTTAGCTCAGTAGAAGAGGTAAAG GAAGCATTAAAAAATGCTAATATAGTGGATATACCTATTAGCGAAAATATTCCTAATACA ACTCTTCATTGGATGATAAGCGATATAACAGGAAAGTCTATTGTGGTTGAACAAACAAAG GAAAAATTAAATGTATTTGATAATAATATTGGAGTATTAACTAATTCACCTACTTTTGAT TGGCATGTAGCAAATTTAAATCAATATGTAGGTTTGAGATATAATCAAGTTCCAGAATTT AAGTTAGGAGATCAATCTTTAACTGCTTTAGGTCAAGGAACTGGTTTAGTAGGATTACCA GGGGACTTTACACCTGCATCTAGATTTATAAGAGTAGCATTTTTAAGAGATGCAATGATA AAAAATGATAAAGATTCAATAGACTTAATTGAATTTTTCCATATATTAAATAATGTTGCT ATGGTAAGAGGATCAACTAGAACTGTAGAAGAAAAAAGTGATCTTACTCAATATACAAGT TGCATGTGTTTAGAAAAAGGAATTTATTATTATAATACCTATGAAAATAATCAAATTAAT GCAATAGACATGAATAAAGAAAACTTAGATGGAAATGAAATTAAAACATATAAATACAAC AAAACTTTAAGTATTAATCATGTAAATTAG PF02275 CBAH BE0004054 Lactaldehyde dehydrogenase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lactaldehyde dehydrogenase Energy production and conversion Acts on lactaldehyde as well as other aldehydes aldA None 4.79 52272.4 Escherichia coli (strain K12) GeneCards aldA GenBank Gene Database M64541 GenBank Protein Database 145222 UniProtKB P25553 UniProt Accession ALDA_ECOLI Aldehyde dehydrogenase A Glycolaldehyde dehydrogenase >Lactaldehyde dehydrogenase MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEW EALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWAR RYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEF TPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMAT AAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQ FVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEG KGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNL NVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS >1440 bp ATGTCAGTACCCGTTCAACATCCTATGTATATCGATGGACAGTTTGTTACCTGGCGTGGA GACGCATGGATTGATGTGGTAAACCCTGCTACAGAGGCTGTCATTTCCCGCATACCCGAT GGTCAGGCCGAGGATGCCCGTAAGGCAATCGATGCAGCAGAACGTGCACAACCAGAATGG GAAGCGTTGCCTGCTATTGAACGCGCCAGTTGGTTGCGCAAAATCTCCGCCGGGATCCGC GAACGCGCCAGTGAAATCAGTGCGCTGATTGTTGAAGAAGGGGGCAAGATCCAGCAGCTG GCTGAAGTCGAAGTGGCTTTTACTGCCGACTATATCGATTACATGGCGGAGTGGGCACGG CGTTACGAGGGCGAGATTATTCAAAGCGATCGTCCAGGAGAAAATATTCTTTTGTTTAAA CGTGCGCTTGGTGTGACTACCGGCATTCTGCCGTGGAACTTCCCGTTCTTCCTCATTGCC CGCAAAATGGCTCCCGCTCTTTTGACCGGTAATACCATCGTCATTAAACCTAGTGAATTT ACGCCAAACAATGCGATTGCATTCGCCAAAATCGTCGATGAAATAGGCCTTCCGCGCGGC GTGTTTAACCTTGTACTGGGGCGTGGTGAAACCGTTGGGCAAGAACTGGCGGGTAACCCA AAGGTCGCAATGGTCAGTATGACAGGCAGCGTCTCTGCAGGTGAGAAGATCATGGCGACT GCGGCGAAAAACATCACCAAAGTGTGTCTGGAATTGGGGGGTAAAGCACCAGCTATCGTA ATGGACGATGCCGATCTTGAACTGGCAGTCAAAGCCATCGTTGATTCACGCGTCATTAAT AGTGGGCAAGTGTGTAACTGTGCAGAACGTGTTTATGTACAGAAAGGCATTTATGATCAG TTCGTCAATCGGCTGGGTGAAGCGATGCAGGCGGTTCAATTTGGTAACCCCGCTGAACGC AACGACATTGCGATGGGGCCGTTGATTAACGCCGCGGCGCTGGAAAGGGTCGAGCAAAAA GTGGCGCGCGCAGTAGAAGAAGGGGCGAGAGTGGCGTTCGGTGGCAAAGCGGTAGAGGGG AAAGGATATTATTATCCGCCGACATTGCTGCTGGATGTTCGCCAGGAAATGTCGATTATG CATGAGGAAACCTTTGGCCCGGTGCTGCCAGTTGTCGCATTTGACACGCTGGAAGATGCT ATCTCAATGGCTAATGACAGTGATTACGGCCTGACCTCATCAATCTATACCCAAAATCTG AACGTCGCGATGAAAGCCATTAAAGGGCTGAAGTTTGGTGAAACTTACATCAACCGTGAA AACTTCGAAGCTATGCAAGGCTTCCACGCCGGATGGCGTAAATCCGGTATTGGCGGCGCA GATGGTAAACATGGCTTGCATGAATATCTGCAGACCCAGGTGGTTTATTTACAGTCTTAA PF00171 Aldedh BE0001817 Acriflavine resistance protein B Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acriflavine resistance protein B Defense mechanisms and drug export AcrAB is a drug efflux protein with a broad substrate specificity acrB Cell inner membrane; multi-pass membrane protein 10-28 337-356 366-385 392-413 439-457 466-490 539-555 872-888 899-918 925-943 973-992 999-1018 5.23 113575.0 Escherichia coli (strain K12) GenBank Gene Database M94248 GenBank Protein Database 290406 UniProtKB P31224 UniProt Accession ACRB_ECOLI >Acriflavine resistance protein B MPNFFIDRPIFAWVIAIIIMLAGGLAILKLPVAQYPTIAPPAVTISASYPGADAKTVQDT VTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDADIAQVQVQNKLQLAMPLLPQ EVQQQGVSVEKSSSSFLMVVGVINTDGTMTQEDISDYVAANMKDAISRTSGVGDVQLFGS QYAMRIWMNPNELNKFQLTPVDVITAIKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRL TSTEEFGKILLKVNQDGSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLATGANAL DTAAAIRAELAKMEPFFPSGLKIVYPYDTTPFVKISIHEVVKTLVEAIILVFLVMYLFLQ NFRATLIPTIAVPVVLLGTFAVLAAFGFSINTLTMFGMVLAIGLLVDDAIVVVENVERVM AEEGLPPKEATRKSMGQIQGALVGIAMVLSAVFVPMAFFGGSTGAIYRQFSITIVSAMAL SVLVALILTPALCATMLKPIAKGDHGEGKKGFFGWFNRMFEKSTHHYTDSVGGILRSTGR YLVLYLIIVVGMAYLFVRLPSSFLPDEDQGVFMTMVQLPAGATQERTQKVLNEVTHYYLT KEKNNVESVFAVNGFGFAGRGQNTGIAFVSLKDWADRPGEENKVEAITMRATRAFSQIKD AMVFAFNLPAIVELGTATGFDFELIDQAGLGHEKLTQARNQLLAEAAKHPDMLTSVRPNG LEDTPQFKIDIDQEKAQALGVSINDINTTLGAAWGGSYVNDFIDRGRVKKVYVMSEAKYR MLPDDIGDWYVRAADGQMVPFSAFSSSRWEYGSPRLERYNGLPSMEILGQAAPGKSTGEA MELMEQLASKLPTGVGYDWTGMSYQERLSGNQAPSLYAISLIVVFLCLAALYESWSIPFS VMLVVPLGVIGALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMDKEGKGL IEATLDAVRMRLRPILMTSLAFILGVMPLVISTGAGSGAQNAVGTGVMGGMVTATVLAIF FVPVFFVVVRRRFSRKNEDIEHSHTVDHH >3150 bp ATGCCTAATTTCTTTATCGATCGCCCGATTTTTGCGTGGGTGATCGCCATTATCATCATG TTGGCAGGGGGGCTGGCGATCCTCAAACTGCCGGTGGCGCAATATCCTACGATTGCACCG CCGGCAGTAACGATCTCCGCCTCCTACCCCGGCGCTGATGCGAAAACAGTGCAGGACACG GTGACACAGGTTATCGAACAGAATATGAACGGTATCGATAACCTGATGTACATGTCCTCT AACAGTGACTCCACGGGTACCGTGCAGATCACCCTGACCTTTGAGTCTGGTACTGATGCG GATATCGCGCAGGTTCAGGTGCAGAACAAACTGCAGCTGGCGATGCCGTTGCTGCCGCAA GAAGTTCAGCAGCAAGGGGTGAGCGTTGAGAAATCATCCAGCAGCTTCCTGATGGTTGTC GGCGTTATCAACACCGATGGCACCATGACGCAGGAGGATATCTCCGACTACGTGGCGGCG AATATGAAAGATGCCATCAGCCGTACGTCGGGCGTGGGTGATGTTCAGTTGTTCGGTTCA CAGTACGCGATGCGTATCTGGATGAACCCGAATGAGCTGAACAAATTCCAGCTAACGCCG GTTGATGTCATTACCGCCATCAAAGCGCAGAACGCCCAGGTTGCGGCGGGTCAGCTCGGT GGTACGCCGCCGGTGAAAGGCCAACAGCTTAACGCCTCTATTATTGCTCAGACGCGTCTG ACCTCTACTGAAGAGTTCGGCAAAATCCTGCTGAAAGTGAATCAGGATGGTTCCCGCGTG CTGCTGCGTGACGTCGCGAAGATTGAGCTGGGTGGTGAGAACTACGACATCATCGCAGAG TTTAACGGCCAACCGGCTTCCGGTCTGGGGATCAAGCTGGCGACCGGTGCAAACGCGCTG GATACCGCTGCGGCAATCCGTGCTGAACTGGCGAAGATGGAACCGTTCTTCCCGTCGGGT CTGAAAATTGTTTACCCATACGACACCACGCCGTTCGTGAAAATCTCTATTCACGAAGTG GTTAAAACGCTGGTCGAAGCGATCATCCTCGTGTTCCTGGTTATGTATCTGTTCCTGCAG AACTTCCGCGCGACGTTGATTCCGACCATTGCCGTACCGGTGGTATTGCTCGGGACCTTT GCCGTCCTTGCCGCCTTTGGCTTCTCGATAAACACGCTAACAATGTTCGGGATGGTGCTC GCCATCGGCCTGTTGGTGGATGACGCCATCGTTGTGGTAGAAAACGTTGAGCGTGTTATG GCGGAAGAAGGTTTGCCGCCAAAAGAAGCTACCCGTAAGTCGATGGGGCAGATTCAGGGC GCTCTGGTCGGTATCGCGATGGTACTGTCGGCGGTATTCGTACCGATGGCCTTCTTTGGC GGTTCTACTGGTGCTATCTATCGTCAGTTCTCTATTACCATTGTTTCAGCAATGGCGCTG TCGGTACTGGTGGCGTTGATCCTGACTCCAGCTCTTTGTGCCACCATGCTGAAACCGATT GCCAAAGGCGATCACGGGGAAGGTAAAAAAGGCTTCTTCGGCTGGTTTAACCGCATGTTC GAGAAGAGCACGCACCACTACACCGACAGCGTAGGCGGTATTCTGCGCAGTACGGGGCGT TACCTGGTGCTGTATCTGATCATCGTGGTCGGCATGGCCTATCTGTTCGTGCGTCTGCCA AGCTCCTTCTTGCCAGATGAGGACCAGGGCGTGTTTATGACCATGGTTCAGCTGCCAGCA GGTGCAACGCAGGAACGTACACAGAAAGTGCTCAATGAGGTAACGCATTACTATCTGACC AAAGAAAAGAACAACGTTGAGTCGGTGTTCGCCGTTAACGGCTTCGGCTTTGCGGGACGT GGTCAGAATACCGGTATTGCGTTCGTTTCCTTGAAGGACTGGGCCGATCGTCCGGGCGAA GAAAACAAAGTTGAAGCGATTACCATGCGTGCAACACGCGCTTTCTCGCAAATCAAAGAT GCGATGGTTTTCGCCTTTAACCTGCCCGCAATCGTGGAACTGGGTACTGCAACCGGCTTT GACTTTGAGCTGATTGACCAGGCTGGCCTTGGTCACGAAAAACTGACTCAGGCGCGTAAC CAGTTGCTTGCAGAAGCAGCGAAGCACCCTGATATGTTGACCAGCGTACGTCCAAACGGT CTGGAAGATACCCCGCAGTTTAAGATTGATATCGACCAGGAAAAAGCGCAGGCGCTGGGT GTTTCTATCAACGACATTAACACCACTCTGGGCGCTGCATGGGGCGGCAGCTATGTGAAC GACTTTATCGACCGCGGTCGTGTGAAGAAAGTTTATGTCATGTCAGAAGCGAAATACCGT ATGCTGCCGGATGATATCGGCGACTGGTATGTTCGTGCTGCTGATGGTCAGATGGTGCCA TTCTCGGCGTTCTCCTCTTCTCGTTGGGAGTACGGTTCGCCGCGTCTGGAACGTTACAAC GGCCTGCCATCCATGGAAATCTTAGGCCAGGCGGCACCGGGTAAAAGTACCGGTGAAGCA ATGGAGCTGATGGAACAACTGGCGAGCAAACTGCCTACCGGTGTTGGCTATGACTGGACG GGGATGTCCTATCAGGAACGTCTCTCCGGCAACCAGGCACCTTCACTGTACGCGATTTCG TTGATTGTCGTGTTCCTGTGTCTGGCGGCGCTGTACGAGAGCTGGTCGATTCCGTTCTCC GTTATGCTGGTCGTTCCGCTGGGGGTTATCGGTGCGTTGCTGGCTGCCACCTTCCGTGGC CTGACCAATGACGTTTACTTCCAGGTAGGCCTGCTCACAACCATTGGGTTGTCGGCGAAG AACGCGATCCTTATCGTCGAATTCGCCAAAGACTTGATGGATAAAGAAGGTAAAGGTCTG ATTGAAGCGACGCTTGATGCGGTGCGGATGCGTTTACGTCCGATCCTGATGACCTCGCTG GCGTTTATCCTCGGCGTTATGCCGCTGGTTATCAGTACTGGTGCTGGTTCCGGCGCGCAG AACGCAGTAGGTACCGGTGTAATGGGCGGGATGGTGACCGCAACGGTACTGGCAATCTTC TTCGTTCCGGTATTCTTTGTGGTGGTTCGCCGCCGCTTTAGCCGCAAGAATGAAGATATC GAGCACAGCCATACTGTCGATCATCATTGA PF00873 ACR_tran component cell component intrinsic to membrane component integral to membrane component membrane function transporter activity process physiological process process cellular physiological process process transport BE0004055 Cytochrome c oxidase subunit 1 Rhodobacter sphaeroides # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome c oxidase subunit 1 Energy production and conversion Cytochrome c oxidase is the component of the respiratory chain that catalyzes the reduction of oxygen to water. Subunits 1- 3 form the functional core of the enzyme complex. Co I is the catalytic subunit of the enzyme. Electrons originating in cytochrome c are transferred via the copper A center of subunit 2 and heme a of subunit 1 to the bimetallic center formed by heme a3 and copper B. This cytochrome c oxidase shows proton pump activity across the membrane in addition to the electron transfer ctaD Cell membrane 29-49 97-117 141-161 189-209 227-247 278-298 310-330 348-368 381-401 420-440 455-475 499-519 7.46 63146.4 Rhodobacter sphaeroides GeneCards ctaD GenBank Gene Database X62645 GenBank Protein Database 21955871 UniProtKB P33517 UniProt Accession COX1_RHOSH Cytochrome aa3 subunit 1 Cytochrome c oxidase polypeptide I >Cytochrome c oxidase subunit 1 MADAAIHGHEHDRRGFFTRWFMSTNHKDIGVLYLFTGGLVGLISVAFTVYMRMELMAPGV QFMCAEHLESGLVKGFFQSLWPSAVENCTPNGHLWNVMITGHGILMMFFVVIPALFGGFG NYFMPLHIGAPDMAFPRMNNLSYWLYVAGTSLAVASLFAPGGNGQLGSGIGWVLYPPLST SESGYSTDLAIFAVHLSGASSILGAINMITTFLNMRAPGMTMHKVPLFAWSIFVTAWLIL LALPVLAGAITMLLTDRNFGTTFFQPSGGGDPVLYQHILWFFGHPEVYIIVLPAFGIVSH VIATFAKKPIFGYLPMVYAMVAIGVLGFVVWAHHMYTAGLSLTQQSYFMMATMVIAVPTG IKIFSWIATMWGGSIELKTPMLWALGFLFLFTVGGVTGIVLSQASVDRYYHDTYYVVAHF HYVMSLGAVFGIFAGIYFWIGKMSGRQYPEWAGKLHFWMMFVGANLTFFPQHFLGRQGMP RRYIDYPEAFATWNFVSSLGAFLSFASFLFFLGVIFYTLTRGARVTANNYWNEHADTLEW TLTSPPPEHTFEQLPKREDWERAPAH >1701 bp ATGGCCGACGCAGCCATCCATGGCCACGAGCACGACCGGAGGGGGTTCTTCACCCGCTGG TTCATGTCGACGAACCACAAGGACATCGGCGTTCTCTATCTCTTCACCGGGGGCCTCGTC GGGCTGATCTCGGTGGCCTTCACCGTCTACATGCGGATGGAGCTCATGGCGCCGGGCGTG CAGTTCATGTGCGCCGAACATCTAGAATCGGGCCTCGTGAAGGGCTTCTTCCAGTCGCTC TGGCCCTCGGCGGTGGAAAACTGCACCCCGAACGGCCATCTGTGGAACGTCATGATCACC GGCCACGGGATCCTGATGATGTTCTTCGTGGTCATTCCCGCGCTCTTCGGCGGCTTCGGC AACTATTTCATGCCGCTGCACATCGGCGCGCCGGACATGGCCTTCCCGCGGATGAACAAC CTCTCCTACTGGCTCTATGTCGCGGGCACCTCGCTCGCCGTCGCCTCGCTCTTCGCGCCG GGCGGCAACGGCCAGCTGGGCTCTGGCATCGGCTGGGTGCTCTATCCGCCGCTCTCCACC TCCGAATCGGGCTATTCCACCGACCTCGCGATCTTCGCGGTGCACCTGTCGGGCGCCTCC TCGATCCTCGGCGCGATCAACATGATCACGACCTTCCTGAACATGCGCGCACCCGGCATG ACCATGCACAAGGTGCCGCTCTTCGCCTGGTCGATCTTCGTCACCGCCTGGCTGATCCTG CTGGCGCTGCCCGTGCTCGCCGGCGCCATTACCATGCTGCTGACCGACCGGAACTTCGGC ACCACCTTCTTCCAGCCCTCGGGCGGCGGCGACCCGGTGCTCTACCAGCACATCCTGTGG TTCTTCGGCCACCCGGAGGTCTACATCATCGTGCTGCCGGCCTTCGGCATCGTCAGCCAC GTCATCGCGACCTTCGCCAAAAAGCCGATCTTCGGCTATTTGCCGATGGTCTATGCGATG GTGGCGATCGGCGTGCTGGGCTTCGTGGTCTGGGCCCACCACATGTATACAGCCGGCCTG AGCCTCACCCAGCAGAGCTACTTTATGATGGCGACCATGGTGATCGCAGTGCCCACCGGC ATCAAGATCTTCTCCTGGATCGCGACCATGTGGGGCGGCTCGATCGAGCTCAAGACGCCG ATGCTCTGGGCGCTCGGGTTCCTCTTCCTCTTCACCGTGGGCGGCGTCACCGGCATCGTG CTGAGCCAGGCGAGCGTCGACCGCTATTATCACGACACCTACTATGTCGTGGCGCACTTC CATTATGTGATGAGCCTCGGCGCGGTCTTCGGCATCTTCGCAGGGATCTACTTCTGGATC GGCAAGATGTCGGGCCGGCAATATCCGGAATGGGCCGGGAAGCTGCATTTCTGGATGATG TTCGTGGGCGCGAACCTCACCTTCTTCCCGCAGCACTTCCTCGGCCGCCAGGGCATGCCG CGGCGCTACATCGACTATCCCGAGGCCTTCGCCACCTGGAACTTCGTCTCGTCGCTGGGC GCCTTCCTGTCCTTCGCCTCGTTCCTCTTCTTCCTCGGCGTGATCTTCTACACGCTGACG CGCGGGGCGCGGGTGACGGCGAACAACTACTGGAACGAACATGCCGACACGCTGGAGTGG ACGCTGACCTCTCCGCCGCCGGAGCATACGTTCGAGCAGCTTCCCAAGCGGGAAGACTGG GAACGCGCGCCCGCCCACTGA PF00115 COX1 component cell component membrane function heme-copper terminal oxidase activity function cytochrome-c oxidase activity function catalytic activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism BE0004056 Cytochrome c oxidase subunit 2 Rhodobacter sphaeroides # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome c oxidase subunit 2 Energy production and conversion Subunits I and II form the functional core of the enzyme complex. Electrons originating in cytochrome c are transferred via heme a and Cu(A) to the binuclear center formed by heme a3 and Cu(B) ctaC Cell membrane 60-80 104-124 4.63 32930.4 Rhodobacter sphaeroides GeneCards ctaC GenBank Gene Database M57680 GenBank Protein Database 15022167 UniProtKB Q03736 UniProt Accession COX2_RHOSH Cytochrome aa3 subunit 2 Cytochrome c oxidase polypeptide II Oxidase aa(3) subunit 2 >Cytochrome c oxidase subunit 2 MRHSTTLTGCATGAAGLLAATAAAAQQQSLEIIGRPQPGGTGFQPSASPVATQIHWLDGF ILVIIAAITIFVTLLILYAVWRFHEKRNKVPARFTHNSPLEIAWTIVPIVILVAIGAFSL PVLFNQQEIPEADVTVKVTGYQWYWGYEYPDEEISFESYMIGSPATGGDNRMSPEVEQQL IEAGYSRDEFLLATDTAMVVPVNKTVVVQVTGADVIHSWTVPAFGVKQDAVPGRLAQLWF RAEREGIFFGQCSELCGISHAYMPITVKVVSEEAYAAWLEQARGGTYELSSVLPATPAGV SVE >912 bp ATGAGACATTCCACGACCTTGACCGGATGCGCCACGGGGGCGGCAGGGCTTCTGGCGGCC ACGGCCGCGGCCGCGCAGCAGCAGAGCCTCGAGATCATCGGGCGGCCGCAGCCGGGGGGC ACGGGCTTCCAGCCTTCGGCGAGCCCGGTGGCCACGCAGATCCATTGGCTCGACGGGTTC ATCCTCGTCATCATCGCCGCCATCACCATCTTCGTCACGCTCCTTATCCTCTATGCGGTC TGGCGCTTCCATGAGAAGCGCAACAAGGTGCCGGCCCGCTTCACCCACAATTCCCCGCTC GAGATCGCCTGGACGATCGTGCCGATCGTCATCCTCGTGGCCATCGGGGCCTTCTCGCTG CCGGTGCTGTTCAACCAGCAGGAAATCCCCGAGGCGGACGTGACGGTGAAGGTCACGGGC TACCAGTGGTACTGGGGCTACGAATATCCCGACGAGGAAATCTCGTTCGAGAGCTACATG ATCGGCTCGCCCGCCACGGGTGGCGACAACCGTATGTCGCCCGAGGTCGAGCAGCAGCTG ATCGAGGCCGGCTACAGCCGCGACGAGTTCCTGCTGGCCACCGACACCGCCATGGTCGTG CCGGTGAACAAGACCGTCGTGGTGCAGGTGACCGGTGCCGACGTGATCCACTCCTGGACC GTGCCCGCCTTCGGCGTGAAGCAGGATGCGGTGCCGGGCCGGCTCGCGCAGCTCTGGTTC CGGGCCGAGCGCGAGGGGATCTTCTTCGGCCAGTGTTCGGAGCTCTGCGGCATCTCGCAC GCCTACATGCCGATCACGGTCAAGGTCGTGTCGGAAGAAGCCTATGCCGCCTGGCTCGAA CAGGCCCGCGGCGGCACCTACGAGCTGTCCTCCGTCCTGCCCGCGACGCCTGCGGGCGTG TCGGTGGAGTGA PF00116 COX2 PF02790 COX2_TM component integral to membrane component membrane component organelle membrane component organelle inner membrane component cell component intrinsic to membrane function catalytic activity function copper ion binding function oxidoreductase activity function ion binding function cation binding function heme-copper terminal oxidase activity function transition metal ion binding function cytochrome-c oxidase activity function binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "
drug:(3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL	" experimental This compound belongs to the oxanes. These are compounds containing an oxane(tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Oxanes Organic Compounds Heterocyclic Compounds Oxanes Thiazolines Dithioacetals Secondary Alcohols Imidothioesters 1,2-Diols Ethers Primary Alcohols Polyamines meta-thiazoline thioacetal imidothioester 1,2-diol secondary alcohol ether primary alcohol polyamine alcohol organonitrogen compound logP -0.2 ALOGPS logS -1.6 ALOGPS Water Solubility 6.23e+00 g/l ALOGPS logP -0.22 ChemAxon IUPAC Name (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol ChemAxon Traditional IUPAC Name (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol ChemAxon Molecular Weight 247.311 ChemAxon Monoisotopic Weight 247.087828727 ChemAxon SMILES [H][C@]12O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(CCC)S2 ChemAxon Molecular Formula C10H17NO4S ChemAxon InChI InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1 ChemAxon InChIKey InChIKey=QWOPEBCGKASVQP-QXOHVQIXSA-N ChemAxon Polar Surface Area (PSA) 82.28 ChemAxon Refractivity 59.53 ChemAxon Polarizability 25.24 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.81 ChemAxon pKa (strongest basic) 2.38 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11507040 PubChem Substance 99444726 ChemSpider 9681837 PDB NB1 BE0004258 O-GlcNAcase BT_4395 Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC 10582 / E50 / VPI-5482) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown O-GlcNAcase BT_4395 Involved in beta-N-acetylhexosaminidase activity Biological function unknown. Capable of hydrolyzing the glycosidic link of O-GlcNAcylated proteins BT_4395 None 7.0 84484.6 Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC 10582 / E50 / VPI-5482) GenBank Gene Database AE015928 GenBank Protein Database 29337303 UniProtKB Q89ZI2 UniProt Accession OGA_BACTN Beta-hexosaminidase Beta-N-acetylhexosaminidase GH84 Hexosaminidase B N-acetyl-beta-glucosaminidase >O-GlcNAcase BT_4395 MKNNKIYLLGACLLCAVTTFAQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVK VLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERG TYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMN TYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDR DLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCP TEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWN FPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDT WQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKN YDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGR NESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQK FNAHLDATTDYMPHKMISNVEQIKNLPLQVKANRVLISPANEVVKWAAGNSVEIELDAIY PGENIQINFGKDAPCTWGRLEISTDGKEWKTVDLKQKESRLSAGLQKAPVKFVRFTNVSD EEQQVYLRQFVLTIEKK >618 bp TTGGTATCTACCAGTACGCACGACGATGCTTTTGACTTCGACTTTGGTTACACTGGTAAG CTTCAGTTCTTGGTAGCCACTGTAGATGCAAATAGTACCTATTACACTAAAGACCCGAAT GGTATTGAATGTGATAACGACGGAAGCAGTTCATCTTTAACTCCGTTCACTCACCCGACA ATCAGTAACTTAACAATCGTTGGAACCGTTAATGGTAAGGTTGCACAATCTGCAATGGGT GATGGTAAATCCATGAAATCTTGTGCCAACTTCCGTAGAAACTGCCAATTTACTTTGGTG AACAGTATTCTTTACGGATATCCTACCGGTATCTTGTGTGAAACCACTAACAGCTATGTT TTCAAAAACAATGTTGTAAATGGTGTTAGTACTACATTTTCAGGTATCACAGCTGACGCG ACTAATACTGCTGCTGCAAGTGCTGAGGCTATTGGGCTGACTTCTCCGTGGGGTGGATAT ACAGGTTTGATGCCTAATGCATCTCCAGCCAATGCAGGTGCAGATTTTAGTGAATTGGAT AGTTGGTTTACGACTACTTCTTACAGAGGTGCTGTTGGTGGACGTTCAAACTGGTTAACT CAAGCGTGGGTAAAATAA PF07555 Hyaluronidase_2 "
drug:(3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE	" experimental This compound belongs to the furopyrroles. These are organic polycyclic compounds containing a furan ring fused to a pyrrole ring. Furopyrroles Organic Compounds Heterocyclic Compounds Furopyrroles Beta-hydroxy Aldehydes Pyrrolidones Oxolanes Tetrahydrofurans Pyrroles Furans Lactams Secondary Alcohols Secondary Carboxylic Acid Amides Polyamines Enolates Carboxylic Acids Ethers beta-hydroxy aldehyde pyrrolidone oxolane pyrrole furan tetrahydrofuran pyrrolidine secondary alcohol secondary carboxylic acid amide carboxamide group lactam polyamine carboxylic acid derivative enolate carboxylic acid ether alcohol organonitrogen compound aldehyde logP 0.67 ALOGPS logS -2.1 ALOGPS Water Solubility 2.09e+00 g/l ALOGPS logP 0.22 ChemAxon IUPAC Name (3aR,6R,6aS)-6-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-hexahydro-2H-furo[2,3-c]pyrrole-6-carbaldehyde ChemAxon Traditional IUPAC Name (3aR,6R,6aS)-6-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde ChemAxon Molecular Weight 279.3315 ChemAxon Monoisotopic Weight 279.147058165 ChemAxon SMILES [H][C@](O)([C@@]1([H])CCCC=C1)[C@]1(NC(=O)[C@]2([H])CCO[C@]12C)C=O ChemAxon Molecular Formula C15H21NO4 ChemAxon InChI InChI=1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1 ChemAxon InChIKey InChIKey=YVABESCRHMBHJD-FUQNVFFISA-N ChemAxon Polar Surface Area (PSA) 75.63 ChemAxon Refractivity 73.39 ChemAxon Polarizability 28.77 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.76 ChemAxon pKa (strongest basic) -2.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11840981 PubChem Substance 99444986 ChemSpider 10015482 PDB SA1 BE0003910 Proteasome subunit alpha type-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit alpha type-1 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity PSMA1 11p15.1 Cytoplasm. Nucleus None 6.6 29555.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9530 GeneCards PSMA1 GenBank Gene Database D00759 GenBank Protein Database 220022 UniProtKB P25786 UniProt Accession PSA1_HUMAN 30 kDa prosomal protein Macropain subunit C2 Multicatalytic endopeptidase complex subunit C2 PROS-30 Proteasome component C2 Proteasome nu chain >Proteasome subunit alpha type-1 MFRNQYDNDVTVWSPQGRIHQIEYAMEAVKQGSATVGLKSKTHAVLVALKRAQSELAAHQ KKILHVDNHIGISIAGLTADARLLCNFMRQECLDSRFVFDRPLPVSRLVSLIGSKTQIPT QRYGRRPYGVGLLIAGYDDMGPHIFQTCPSANYFDCRAMSIGARSQSARTYLERHMSEFM ECNLNELVKHGLRALRETLPAEQDLTTKNVSIGIVGKDLEFTIYDDDDVSPFLEGLEERP QRKAQPAQPADEPAEKADEPMEH >792 bp ATGTTTCGAAATCAGTATGACAATGATGTCACTGTTTGGAGCCCCCAGGGCAGGATTCAT CAAATTGAATATGCAATGGAAGCTGTTAAACAAGGTTCAGCCACAGTTGGTCTGAAATCA AAAACTCATGCAGTTTTGGTTGCATTGAAAAGGGCGCAATCAGAGCTTGCAGCTCATCAG AAAAAAATTCTCCATGTTGACAACCATATTGGTATCTCAATTGCGGGGCTTACTGCTGAT GCTAGACTGTTATGTAATTTTATGCGTCAGGAGTGTTTGGATTCCAGATTTGTATTCGAT AGACCACTGCCTGTGTCTCGTCTTGTATCTCTAATTGGAAGCAAGACCCAGATACCAACA CAACGATATGGCCGGAGACCATATGGTGTTGGTCTCCTTATTGCTGGTTATGATGATATG GGCCCTCACATTTTCCAAACCTGTCCATCTGCTAACTATTTTGACTGCAGAGCCATGTCC ATTGGAGCCCGTTCCCAATCAGCTCGTACTTACTTGGAGAGACATATGTCTGAATTTATG GAGTGTAATTTAAATGAACTAGTTAAACATGGTCTGCGTGCCTTAAGAGAGACGCTTCCT GCAGAACAGGACCTGACTACAAAGAATGTTTCCATTGGAATTGTTGGTAAAGACTTGGAG TTTACAATCTATGATGATGATGATGTGTCTCCATTCCTGGAAGGTCTTGAAGAAAGACCA CAGAGAAAGGCACAGCCTGCTCAACCTGCTGATGAACCTGCAGAAAAGGCTGATGAACCA ATGGAACATTAA PF00227 Proteasome PF10584 Proteasome_A_N component proteasome complex (sensu Eukaryota) component protein complex component proteasome core complex (sensu Eukaryota) function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity function hydrolase activity process proteolysis process physiological process process proteolysis during cellular protein catabolism process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism BE0003911 Proteasome subunit alpha type-2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit alpha type-2 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity. PSMA2 may have a potential regulatory effect on another component(s) of the proteasome complex through tyrosine phosphorylation PSMA2 7p13 Cytoplasm. Nucleus None 7.55 25898.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9531 GeneCards PSMA2 GenBank Gene Database D00760 GenBank Protein Database 220024 UniProtKB P25787 UniProt Accession PSA2_HUMAN Macropain subunit C3 Multicatalytic endopeptidase complex subunit C3 Proteasome component C3 >Proteasome subunit alpha type-2 MAERGYSFSLTTFSPSGKLVQIEYALAAVAGGAPSVGIKAANGVVLATEKKQKSILYDER SVHKVEPITKHIGLVYSGMGPDYRVLVHRARKLAQQYYLVYQEPIPTAQLVQRVASVMQE YTQSGGVRPFGVSLLICGWNEGRPYLFQSDPSGAYFAWKATAMGKNYVNGKTFLEKRYNE DLELEDAIHTAILTLKESFEGQMTEDNIEVGICNEAGFRRLTPTEVKDYLAAIA >705 bp ATGGCGGAGCGCGGGTACAGCTTTTCGCTGACTACATTCAGCCCGTCTGGTAAACTTGTC CAGATTGAATATGCTTTGGCTGCTGTAGCTGGAGGAGCCCCGTCCGTGGGAATTAAAGCT GCAAATGGTGTGGTATTAGCAACTGAGAAAAAACAGAAATCCATTCTGTATGATGAGCGA AGTGTACACAAAGTAGAACCAATTACCAAGCATATAGGTTTGGTGTACAGTGGCATGGGC CCCGATTACAGAGTGCTTGTGCACAGAGCTCGAAAACTAGCTCAACAATACTATCTTGTG TACCAAGAACCCATTCCTACAGCTCAGCTGGTACAGAGAGTAGCTTCTGTGATGCAAGAA TATACTCAGTCAGGTGGTGTTCGTCCATTTGGAGTTTCTTTACTTATTTGTGGTTGGAAT GAGGGACGACCATATTTATTTCAGTCAGATCCATCTGGAGCTTACTTTGCCTGGAAAGCT ACAGCAATGGGAAAGAACTATGTGAATGGGAAGACTTTCCTTGAGAAAAGATATAATGAA GATCTGGAACTTGAAGATGCCATTCATACAGCCATCTTAACCCTAAAGGAAAGCTTTGAA GGGCAAATGACAGAGGATAACATAGAAGTTGGAATCTGCAATGAAGCTGGATTTAGGAGG CTTACTCCAACTGAAGTTAAGGATTACTTGGCTGCCATAGCATAA PF00227 Proteasome PF10584 Proteasome_A_N component proteasome complex (sensu Eukaryota) component protein complex component proteasome core complex (sensu Eukaryota) function hydrolase activity function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process process proteolysis during cellular protein catabolism BE0003912 Proteasome subunit alpha type-3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit alpha type-3 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity PSMA3 14q23 Cytoplasm. Nucleus None 4.97 28433.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9532 GeneCards PSMA3 GenBank Gene Database D00762 GenBank Protein Database 220028 UniProtKB P25788 UniProt Accession PSA3_HUMAN Macropain subunit C8 Multicatalytic endopeptidase complex subunit C8 Proteasome component C8 >Proteasome subunit alpha type-3 MSSIGTGYDLSASTFSPDGRVFQVEYAMKAVENSSTAIGIRCKDGVVFGVEKLVLSKLYE EGSNKRLFNVDRHVGMAVAGLLADARSLADIAREEASNFRSNFGYNIPLKHLADRVAMYV HAYTLYSAVRPFGCSFMLGSYSVNDGAQLYMIDPSGVSYGYWGCAIGKARQAAKTEIEKL QMKEMTCRDIVKEVAKIIYIVHDEVKDKAFELELSWVGELTNGRHEIVPKDIREEAEKYA KESLKEEDESDDDNM >768 bp ATGAGCTCAATCGGCACTGGGTATGACCTGTCAGCCTCTACATTCTCTCCTGACGGAAGA GTTTTTCAAGTTGAATATGCTATGAAGGCTGTGGAAAATAGTAGTACAGCTATTGGAATC AGATGCAAAGATGGTGTTGTCTTTGGGGTAGAAAAATTAGTCCTTTCTAAACTTTATGAA GAAGGTTCCAACAAAAGACTTTTTAATGTTGATCGGCATGTTGGAATGGCAGTAGCAGGT TTGTTGGCAGATGCTCGTTCTTTAGCAGACATAGCAAGAGAAGAAGCTTCCAACTTCAGA TCTAACTTTGGCTACAACATTCCACTAAAACATCTTGCAGACAGAGTGGCCATGTATGTG CATGCATATACACTCTACAGTGCTGTTAGACCTTTTGGCTGCAGTTTCATGTTAGGGTCT TACAGTGTGAATGACGGTGCGCAACTCTACATGATTGACCCATCAGGTGTTTCATACGGT TATTGGGGCTGTGCCATCGGCAAAGCCAGGCAAGCTGCAAAGACGGAAATAGAGAAGCTT CAGATGAAAGAAATGACCTGCCGTGATATCGTTAAAGAAGTTGCAAAAATAATTTACATA GTACATGACGAAGTTAAGGATAAAGCTTTTGAACTAGAACTCAGCTGGGTTGGTGAATTA ACTAATGGAAGACATGAAATTGTTCCAAAAGATATAAGAGAAGAAGCAGAGAAATATGCT AAGGAATCTCTGAAGGAAGAAGATGAATCAGATGATGATAATATGTAA PF00227 Proteasome PF10584 Proteasome_A_N component protein complex component proteasome core complex (sensu Eukaryota) component proteasome complex (sensu Eukaryota) function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process proteolysis during cellular protein catabolism process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism BE0003913 Proteasome subunit alpha type-4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit alpha type-4 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity PSMA4 15q25.1 Cytoplasm. Nucleus None 7.86 29483.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9533 GeneCards PSMA4 GenBank Gene Database D00763 GenBank Protein Database 220030 UniProtKB P25789 UniProt Accession PSA4_HUMAN Macropain subunit C9 Multicatalytic endopeptidase complex subunit C9 Proteasome component C9 Proteasome subunit L >Proteasome subunit alpha type-4 MSRRYDSRTTIFSPEGRLYQVEYAMEAIGHAGTCLGILANDGVLLAAERRNIHKLLDEVF FSEKIYKLNEDMACSVAGITSDANVLTNELRLIAQRYLLQYQEPIPCEQLVTALCDIKQA YTQFGGKRPFGVSLLYIGWDKHYGFQLYQSDPSGNYGGWKATCIGNNSAAAVSMLKQDYK EGEMTLKSALALAIKVLNKTMDVSKLSAEKVEIATLTRENGKTVIRVLKQKEVEQLIKKH EEEEAKAEREKKEKEQKEKDK >786 bp ATGTCTCGAAGATATGACTCCAGGACCACTATATTTTCTCCAGAAGGTCGCTTATACCAA GTTGAATATGCCATGGAAGCTATTGGACATGCAGGCACCTGTTTGGGAATTTTAGCAAAT GATGGTGTTTTGCTTGCAGCAGAGAGACGCAACATCCACAAGCTTCTTGATGAAGTCTTT TTTTCTGAAAAAATTTATAAACTCAATGAGGACATGGCTTGCAGTGTGGCAGGCATAACT TCTGATGCTAATGTTCTGACTAATGAACTAAGGCTCATTGCTCAAAGGTATTTATTACAG TATCAGGAGCCAATACCTTGTGAGCAGTTGGTTACAGCACTGTGTGATATCAAACAAGCT TATACACAATTTGGAGGAAAACGTCCCTTTGGTGTTTCATTGCTGTACATTGGCTGGGAT AAGCACTATGGCTTTCAGCTCTATCAGAGTGACCCTAGTGGAAATTACGGGGGATGGAAG GCCACATGCATTGGAAATAATAGCGCTGCAGCTGTGTCAATGTTGAAACAAGACTATAAA GAAGGAGAAATGACCTTGAAGTCAGCACTTGCTTTAGCTATCAAAGTACTAAATAAGACC ATGGATGTTAGTAAACTCTCTGCTGAAAAAGTGGAAATTGCAACACTAACAAGAGAGAAT GGAAAGACAGTAATCAGAGTTCTCAAACAAAAAGAAGTGGAGCAGTTGATCAAAAAACAT GAGGAAGAAGAAGCCAAAGCTGAGCGTGAGAAGAAAGAAAAAGAACAGAAAGAAAAGGAT AAATAG PF00227 Proteasome PF10584 Proteasome_A_N component proteasome complex (sensu Eukaryota) component protein complex component proteasome core complex (sensu Eukaryota) function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity function hydrolase activity process proteolysis process physiological process process proteolysis during cellular protein catabolism process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism BE0003914 Proteasome subunit alpha type-5 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit alpha type-5 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity PSMA5 1p13 Cytoplasm. Nucleus None 4.45 26410.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9534 GeneCards PSMA5 GenBank Gene Database X61970 GenBank Protein Database 296740 UniProtKB P28066 UniProt Accession PSA5_HUMAN Macropain zeta chain Multicatalytic endopeptidase complex zeta chain Proteasome zeta chain >Proteasome subunit alpha type-5 MFLTRSEYDRGVNTFSPEGRLFQVEYAIEAIKLGSTAIGIQTSEGVCLAVEKRITSPLME PSSIEKIVEIDAHIGCAMSGLIADAKTLIDKARVETQNHWFTYNETMTVESVTQAVSNLA LQFGEEDADPGAMSRPFGVALLFGGVDEKGPQLFHMDPSGTFVQCDARAIGSASEGAQSS LQEVYHKSMTLKEAIKSSLIILKQVMEEKLNATNIELATVQPGQNFHMFTKEELEEVIKD I >726 bp ATGTTTCTTACCCGGTCTGAGTACGACAGGGGCGTGAATACTTTTTCTCCCGAAGGAAGA TTATTTCAAGTGGAATATGACATTGAGGCTATCAAGCTTGGTTCTACAGCCATTGGGATC CAGACATCAGAGGGTGTGTGCCTAGCTGTGGAGAAGAGAATTACTTCCCCACTGATGGAG CCCAGCAGCATTGAGAAAATTGTAGAGATTGATGCTCACATAGGTTGTGCCATGAGTGGG CTAATTGCTGATGCTAAGACTTTAATTGATAAAGCCAGAGTGGAGACACAGAACCACTGG TTCACCTACAATGAGACAATGACAGTGGAGAGTGTGACCCAAGCTGTGTCCAATCTGGCT TTGCAGTTTGGAGAAGAAGATGCAGATCCAGGTGCCATGTCTCGTCCCTTTGGAGTAGCA TTATTATTTGGAGGAGTTGATGAGAAAGGACCCCAGCTGTTTCATATGGACCCATCTGGG ACCTTTGTACAGTGTGATGCTCGAGCAATTGGCTCTGCTTCAGAGGGTGCCCAGAGCTCC TTGCAAGAACTTTACCACAAGTCTATGACTTTGAAAGAAGCCATCAAGTCTTCACTCATC ATCCTCAAACAAGTAATGGAGGAGAAGCTGAATGCAACAAACATTGAGCTAGCCACAGTG CAGCCTGGCCAGAATTTCCACATGTTCACAAAGGAAGAACTTGAAGAGGTTATCAAGGAC ATTTAA PF00227 Proteasome PF10584 Proteasome_A_N component proteasome complex (sensu Eukaryota) component protein complex component proteasome core complex (sensu Eukaryota) function hydrolase activity function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process process proteolysis during cellular protein catabolism BE0003915 Proteasome subunit alpha type-6 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit alpha type-6 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity PSMA6 14q13 Cytoplasm. Nucleus None 6.74 27399.2 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9535 GeneCards PSMA6 GenBank Gene Database X59417 GenBank Protein Database 35682 UniProtKB P60900 UniProt Accession PSA6_HUMAN 27 kDa prosomal protein Macropain iota chain Multicatalytic endopeptidase complex iota chain p27K PROS-27 Proteasome iota chain >Proteasome subunit alpha type-6 MSRGSSAGFDRHITIFSPEGRLYQVEYAFKAINQGGLTSVAVRGKDCAVIVTQKKVPDKL LDSSTVTHLFKITENIGCVMTGMTADSRSQVQRARYEAANWKYKYGYEIPVDMLCKRIAD ISQVYTQNAEMRPLGCCMILIGIDEEQGPQVYKCDPAGYYCGFKATAAGVKQTESTSFLE KKVKKKFDWTFEQTVETAITCLSTVLSIDFKPSEIEVGVVTVENPKFRILTEAEIDAHLV ALAERD >741 bp ATGTCCCGTGGTTCCAGCGCCGGTTTTGACCGCCACATTACCATTTTTTCACCCGAGGGT CGGCTCTACCAAGTAGAATATGCTTTTAAGGCTATTAACCAGGGTGGCCTTACATCAGTA GCTGTCAGAGGGAAAGACTGTGCAGTAATTGTCACACAGAAGAAAGTACCTGACAAATTA TTGGATTCCAGCACAGTGACTCACTTATTCAAGATAACTGAAAACATTGGTTGTGTGATG ACCGGAATGACAGCTGACAGCAGATCCCAGGTACAGAGGGCACGCTATGAGGCAGCTAAC TGGAAATACAAGTATGGCTATGAGATTCCTGTGGACATGCTGTGTAAAAGAATTGCCGAT ATTTCTCAGGTCTACACACAGAATGCTGAAATGAGGCCTCTTGGTTGTTGTATGATTTTA ATTGGTATAGATGAAGAGCAAGGCCCTCAGGTATATAAGTGTGATCCTGCAGGTTACTAC TGTGGGTTTAAAGCCACTGCAGCGGGAGTTAAACAAACTGAGTCAACCAGCTTCCTTGAA AAAAAAGTGAAGAAGAAATTTGATTGGACATTTGAACAGACAGTGGAAACTGCAATTACA TGCCTGTCTACTGTTCTATCAATTGATTTCAAACCTTCAGAAATAGAAGTTGGAGTAGTG ACAGTTGAAAATCCTAAATTCAGGATTCTTACAGAAGCAGAGATTGATGCTCACCTTGTT GCTCTAGCAGAGAGAGACTAA PF00227 Proteasome PF10584 Proteasome_A_N component protein complex component proteasome core complex (sensu Eukaryota) component proteasome complex (sensu Eukaryota) function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process proteolysis during cellular protein catabolism process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism BE0003916 Proteasome subunit alpha type-7 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit alpha type-7 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity PSMA7 20q13.33 Cytoplasm. Nucleus None 8.73 27886.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9536 GeneCards PSMA7 GenBank Gene Database AF022815 GenBank Protein Database 2555136 UniProtKB O14818 UniProt Accession PSA7_HUMAN Proteasome subunit RC6-1 Proteasome subunit XAPC7 >Proteasome subunit alpha type-7 MSYDRAITVFSPDGHLFQVEYAQEAVKKGSTAVGVRGRDIVVLGVEKKSVAKLQDERTVR KICALDDNVCMAFAGLTADARIVINRARVECQSHRLTVEDPVTVEYITRYIASLKQRYTQ SNGRRPFGISALIVGFDFDGTPRLYQTDPSGTYHAWKANAIGRGAKSVREFLEKNYTDEA IETDDLTIKLVIKALLEVVQSGGKNIELAVMRRDQSLKILNPEEIEKYVAEIEKEKEENE KKKQKKAS >747 bp ATGAGCTACGACCGCGCCATCACCGTCTTCTCGCCCGACGGCCACCTCTTCCAAGTGGAG TACGCGCAGGAGGCCGTCAAGAAGGGCTCGACCGCGGTTGGTGTTCGAGGAAGAGACATT GTTGTTCTTGGTGTGGAGAAGAAGTCAGTGGCCAAACTGCAGGATGAAAGAACAGTGCGG AAGATCTGTGCTTTGGATGACAACGTCTGCATGGCCTTTGCAGGCCTCACCGCCGATGCA AGGATAGTCATCAACAGGGCCCGGGTGGAGTGCCAGAGCCACCGGCTGACTGTAGAGGAC CCGGTCACTGTGGAGTACATCACCCGCTACATCGCCAGTCTGAAGCAGCGTTATACGCAG AGCAATGGGCGCAGGCCGTTTGGCATCTCTGCCCTCATCGTGGGTTTCGACTTTGATGGC ACTCCTAGGCTCTATCAGACTGACCCCTCGGGCACATACCATGCCTGGAAGGCCAATGCC ATAGGCCGGGGTGCCAAGTCAGTGCGCGAGTTCCTGGAGAAGAACTATACTGACGAAGCC ATTGAAACAGATGATCTGACCATTAAGCTGGTGATCAAGGCACTCCTGGAAGTGGTTCAG TCAGGTGGCAAAAACATTGAACTTGCTGTCATGAGGCGAGATCAATCCCTCAAGATTTTA AATCCTGAAGAAATTGAGAAGTATGTTGCTGAAATTGAAAAAGAAAAAGAAGAAAACGAA AAGAAGAAACAAAAGAAAGCATCATGA PF00227 Proteasome PF10584 Proteasome_A_N component proteasome complex (sensu Eukaryota) component protein complex component proteasome core complex (sensu Eukaryota) function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity function hydrolase activity process proteolysis process physiological process process proteolysis during cellular protein catabolism process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism BE0002347 Proteasome subunit beta type-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit beta type-1 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity PSMB1 6q27 Cytoplasm None 8.29 26490.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9537 GenAtlas PSMB1 GeneCards PSMB1 GenBank Gene Database D00761 GenBank Protein Database 220026 UniProtKB P20618 UniProt Accession PSB1_HUMAN EC 3.4.25.1 Macropain subunit C5 Multicatalytic endopeptidase complex subunit C5 Proteasome component C5 Proteasome gamma chain Proteasome subunit beta type 1 precursor >Proteasome subunit beta type 1 MLSSTAMYSAPGRDLGMEPHRAAGPLQLRFSPYVFNGGTILAIAGEDFAIVASDTRLSEG FSIHTRDSPKCYKLTDKTVIGCSGFHGDCLTLTKIIEARLKMYKHSNNKAMTTGAIAAML STILYSRRFFPYYVYNIIGGLDEEGKGAVYSFDPVGSYQRDSFKAGGSASAMLQPLLDNQ VGFKNMQNVEHVPLSLDRAMRLVKDVFISAAERDVYTGDALRICIVTKEGIREETVSLRK D >726 bp ATGTTGTCCTCTACAGCCATGTATTCGGCTCCTGGCAGAGACTTGGGGATGGAACCGCAC AGAGCCGCGGGCCCTTTGCAGCTGCGATTTTCGCCCTACGTTTTCAACGGAGGTACTATA CTGGCAATTGCTGGAGAAGATTTTGCAATTGTTGCTTCTGATACTCGATTGAGTGAAGGG TTTTCAATTCATACGCGGGATAGCCCCAAATGTTACAAATTAACAGACAAAACAGTCATT GGATGCAGCGGTTTTCATGGAGACTGTCTTACGCTGACAAAGATTATTGAAGCAAGACTA AAGATGTATAAGCATTCCAATAATAAGGCCATGACTACGGGGGCAATTGCTGCAATGCTG TCTACAATCCTGTATTCAAGGCGCTTCTTTCCATACTATGTTTACAACATCATCGGTGGA CTTGATGAAGAAGGAAAGGGGGCTGTATACAGCTTTGATCCAGTAGGGTCTTACCAGAGA GACTCCTTCAAGGCTGGAGGCTCAGCAAGTGCCATGCTACAGCCCCTGCTTGACAACCAG GTTGGTTTTAAGAACATGCAGAATGTGGAGCATGTTCCGCTGTCCTTGGACAGAGCCATG CGGCTGGTGAAAGATGTCTTCATTTCTGCGGCTGAGAGAGATGTGTACACTGGGGACGCA CTCCGGATCTGCATAGTGACCAAAGAGGGCATCAGGGAGGAAACTGTTTCCTTAAGGAAG GACTGA PF00227 Proteasome component proteasome complex (sensu Eukaryota) component protein complex component proteasome core complex (sensu Eukaryota) function hydrolase activity function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process process proteolysis during cellular protein catabolism BE0002349 Proteasome subunit beta type-2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit beta type-2 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity. This subunit has a chymotrypsin-like activity PSMB2 1p34.2 Cytoplasm None 7.04 22837.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9539 GenAtlas PSMB2 GeneCards PSMB2 GenBank Gene Database D26599 GenBank Protein Database 565649 UniProtKB P49721 UniProt Accession PSB2_HUMAN EC 3.4.25.1 Macropain subunit C7-I Multicatalytic endopeptidase complex subunit C7-I Proteasome component C7- I >Proteasome subunit beta type 2 MEYLIGIQGPDYVLVASDRVAASNIVQMKDDHDKMFKMSEKILLLCVGEAGDTVQFAEYI QKNVQLYKMRNGYELSPTAAANFTRRNLADCLRSRTPYHVNLLLAGYDEHEGPALYYMDY LAALAKAPFAAHGYGAFLTLSILDRYYTPTISRERAVELLRKCLEELQKRFILNLPTFSV RIIDKNGIHDLDNISFPKQGS >606 bp ATGGAGTACCTCATCGGTATCCAAGGCCCCGACTATGTTCTTGTCGCCTCCGACCGGGTG GCCGCCAGCAATATTGTCCAGATGAAGGACGATCATGACAAGATGTTTAAGATGAGTGAA AAGATATTACTCCTGTGTGTTGGAGAGGCTGGAGACACTGTACAGTTTGCAGAATATATT CAGAAAAACGTGCAACTTTATAAGATGCGAAATGGATATGAATTGTCTCCCACGGCAGCA GCTAACTTCACACGCCGAAACCTGGCTGACTGTCTTCGGAGTCGGACCCCATATCATGTG AACCTCCTCCTGGCTGGCTATGATGAGCATGAAGGGCCAGCGCTGTATTACATGGACTAC CTGGCAGCCTTGGCCAAGGCCCCTTTTGCAGCCCACGGCTATGGTGCCTTCCTGACTCTC AGTATCCTCGACCGATACTACACACCGACTATCTCACGTGAGAGGGCAGTGGAACTCCTT AGGAAATGTCTGGAGGAGCTCCAGAAACGCTTCATCCTGAATCTGCCAACCTTCAGTGTT CGAATCATTGACAAAAATGGCATCCATGACCTGGATAACATTTCCTTCCCCAAACAGGGC TCCTAA PF00227 Proteasome component proteasome complex (sensu Eukaryota) component protein complex component proteasome core complex (sensu Eukaryota) function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process proteolysis during cellular protein catabolism process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism BE0003917 Proteasome subunit beta type-3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit beta type-3 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity PSMB3 17q12 Cytoplasm. Nucleus None 6.51 22948.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9540 GeneCards PSMB3 GenBank Gene Database D26598 GenBank Protein Database 565647 UniProtKB P49720 UniProt Accession PSB3_HUMAN Proteasome chain 13 Proteasome component C10-II Proteasome theta chain >Proteasome subunit beta type-3 MSIMSYNGGAVMAMKGKNCVAIAADRRFGIQAQMVTTDFQKIFPMGDRLYIGLAGLATDV QTVAQRLKFRLNLYELKEGRQIKPYTLMSMVANLLYEKRFGPYYTEPVIAGLDPKTFKPF ICSLDLIGCPMVTDDFVVSGTCAEQMYGMCESLWEPNMDPDHLFETISQAMLNAVDRDAV SGMGVIVHIIEKDKITTRTLKARMD >618 bp ATGTCTATTATGTCCTATAACGGAGGGGCCGTCATGGCCATGAAGGGGAAGAACTGTGTG GCCATCGCTGCAGACAGGCGCTTCGGGATCCAGGCCCAGTTGGTGACCACGGACTTCCAG AAGATCTTTCCCATGGGTGACCGGCTGTACATCGGTCTGGCCGGGCTCGCCACTGACGTC CAGACAGTTGCCCAGCGCCTCAAGTTCCGGCTGAACCTGTATGAGTTGAAGGAAGGTCGG CAGATCAAACCTTATACCCTCATGAGCATGGTGGCCAACCTCTTGTATGAGAAACGGTTT GGCCCTTACTACACTGAGCCAGTCATTGCCGGGTTGGACCCGAAGACCTTTAAGCCCTTC ATTTGCTCTCTAGACCTCATCGGCTGCCCCATGGTGACTGATGACTTTGTGGTCAGTGGC ACCTGCGCCGAACAAATGTACGGAATGTGTGAGTCCCTCTGGGAGCCCAACATGGATCCG GATCACCTGTTTGAAACCATCTCCCAAGCCATGCTGAATGCTGTGGACCGGGATGCAGTG TCAGGCATGGGAGTCATTGTCCACATCATCGAGAAGGACAAAATCACCACCAGGACACTG AAGGCCCGAATGGACTAA PF00227 Proteasome component proteasome complex (sensu Eukaryota) component protein complex component proteasome core complex (sensu Eukaryota) function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity function hydrolase activity process proteolysis process physiological process process proteolysis during cellular protein catabolism process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism BE0003918 Proteasome subunit beta type-4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit beta type-4 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity PSMB4 1q21 Cytoplasm (By similarity). Nucleus (By similarity) None 5.77 29204.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9541 GeneCards PSMB4 GenBank Gene Database D26600 GenBank Protein Database 565651 UniProtKB P28070 UniProt Accession PSB4_HUMAN HsBPROS26 HSN3 Macropain beta chain Multicatalytic endopeptidase complex beta chain Proteasome beta chain Proteasome chain 3 >Proteasome subunit beta type-4 MEAFLGSRSGLWAGGPAPGQFYRIPSTPDSFMDPASALYRGPITRTQNPMVTGTSVLGVK FEGGVVIAADMLGSYGSLARFRNISRIMRVNNSTMLGASGDYADFQYLKQVLGQMVIDEE LLGDGHSYSPRAIHSWLTRAMYSRRSKMNPLWNTMVIGGYADGESFLGYVDMLGVAYEAP SLATGYGAYLAQPLLREVLEKQPVLSQTEARDLVERCMRVLYYRDARSYNRFQIATVTEK GVEIEGPLSTETNWDIAHMISGFE >795 bp ATGGAAGCGTTTTTGGGGTCGCGGTCCGGACTTTGGGCGGGGGGTCCGGCCCCAGGACAG TTTTACCGCATTCCGTCCACTCCCGATTCCTTCATGGATCCGGCGTCTGCACTTTACAGA GGTCCAATCACGCGGACCCAGAACCCCATGGTGACCGGGACCTCAGTCCTCGGCGTTAAG TTCGAGGGCGGAGTGGTGATTGCCGCAGACATGCTGGGATCCTACGGCTCCTTGGCTCGT TTCCGCAACATCTCTCGCATTATGCGAGTCAACAACAGTACCATGCTGGGTGCCTCTGGC GACTACGCTGATTTCCAGTATTTGAAGCAAGTTCTCGGCCAGATGGTGATTGATGAGGAG CTTCTGGGAGATGGACACAGCTATAGTCCTAGAGCTATTCATTCATGGCTGACCAGGGCC ATGTACAGCCGGCGCTCGAAGATGAACCCTTTGTGGAACACCATGGTCATCGGAGGCTAT GCTGATGGAGAGAGCTTCCTCGGTTATGTGGACATGCTTGGTGTAGCCTATGAAGCCCCT TCGCTGGCCACTGGTTATGGTGCATACTTGGCTCAGCCTCTGCTGCGAGAAGTTCTGGAG AAGCAGCCAGTGCTAAGCCAGACCGAGGCCCGCGACTTAGTAGAACGCTGCATGCGAGTG CTGTACTACCGAGATGCCCGTTCTTACAACCGGTTTCAAACCGCCACTGTCACCGAAAAA GGTGTTGAAATAGAGGGACCATTGTCTACAGAGACCAACTGGGATATTGCCCACATGATC AGTGGCTTTGAATGA PF00227 Proteasome component proteasome complex (sensu Eukaryota) component protein complex component proteasome core complex (sensu Eukaryota) function hydrolase activity function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process process proteolysis during cellular protein catabolism BE0002348 Proteasome subunit beta type-5 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit beta type-5 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity. May catalyze basal processing of intracellular antigens PSMB5 14q11.2 Cytoplasm None 8.68 22897.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9542 GenAtlas PSMB5 GeneCards PSMB5 GenBank Gene Database D29011 GenBank Protein Database 558526 UniProtKB P28074 UniProt Accession PSB5_HUMAN EC 3.4.25.1 Macropain epsilon chain Multicatalytic endopeptidase complex epsilon chain Proteasome chain 6 Proteasome epsilon chain Proteasome subunit beta type 5 precursor Proteasome subunit MB1 Proteasome subunit X >Proteasome subunit beta type 5 MLHGTTTLAFKFRHGVIVAADSRATAGAYIASQTVKKVIEINPYLLGTMAGGAADCSFWE RLLARQCRIYELRNKERISVAAASKLLANMVYQYKGMGLSMGTMICGWDKRGPGLYYVDS EGNRISGATFSVGSGSVYAYGVMDRGYSYDLEVEQAYDLARRAIYQATYRDAYSGGAVNL YHVREDGWIRVSSDNVADLHEKYSGSTP >627 bp ATGCTTCATGGAACAACCACCCTGGCCTTCAAGTTCCGCCATGGAGTCATAGTTGCAGCT GACTCCAGGGCTACAGCGGGTGCTTACATTGCCTCCCAGACGGTGAAGAAGGTGATAGAG ATCAACCCATACCTGCTAGGCACCATGGCTGGGGGCGCAGCGGATTGCAGCTTCTGGGAA CGGCTGTTGGCTCGGCAATGTCGAATCTATGAGCTTCGAAATAAGGAACGCATCTCTGTA GCAGCTGCCTCCAAACTGCTTGCCAACATGGTGTATCAGTACAAAGGCATGGGGCTGTCC ATGGGCACCATGATCTGTGGCTGGGATAAGAGAGGCCCTGGCCTCTACTACGTGGACAGT GAAGGGAACCGGATTTCAGGGGCCACCTTCTCTGTAGGTTCTGGCTCTGTGTATGCATAT GGGGTCATGGATCGGGGCTATTCCTATGACCTGGAAGTGGAGCAGGCCTATGATCTGGCC CGTCGAGCCATCTACCAAGCCACCTACAGAGATGCCTACTCAGGAGGTGCAGTCAACCTC TACCACGTGCGGGAGGATGGCTGGATCCGAGTCTCCAGTGACAATGTGGCTGATCTACAT GAGAAGTATAGTGGCTCTACCCCCTGA PF00227 Proteasome component proteasome complex (sensu Eukaryota) component protein complex component proteasome core complex (sensu Eukaryota) function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process proteolysis during cellular protein catabolism process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism BE0003919 Proteasome subunit beta type-6 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit beta type-6 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity. May catalyze basal processing of intracellular antigens PSMB6 17p13 Cytoplasm. Nucleus None 4.54 25357.5 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9543 GeneCards PSMB6 GenBank Gene Database D29012 GenBank Protein Database 558528 UniProtKB P28072 UniProt Accession PSB6_HUMAN Macropain delta chain Multicatalytic endopeptidase complex delta chain Proteasome delta chain Proteasome subunit Y >Proteasome subunit beta type-6 MAATLLAARGAGPAPAWGPEAFTPDWESREVSTGTTIMAVQFDGGVVLGADSRTTTGSYI ANRVTDKLTPIHDRIFCCRSGSAADTQAVADAVTYQLGFHSIELNEPPLVHTAASLFKEM CYRYREDLMAGIIIAGWDPQEGGQVYSVPMGGMMVRQSFAIGGSGSSYIYGYVDATYREG MTKEECLQFTANALALAMERDGSSGGVIRLAAIAESGVERQVLLGDQIPKFAVATLPPA >720 bp ATGGCGGCTACCTTACTAGCTGCTCGGGGAGCCGGGCCAGCACCGGCTTGGGGGCCGGAG GCATTCACTCCAGACTGGGAAAGCCGAGAAGTTTCCACTGGGACCACTATCATGGCCGTG CAGTTTGACGGGGGCGTGGTTCTGGGGGCGGACTCCAGAACAACCACTGGGTCCTACATC GCCAATCGAGTGACTGACAAGCTGACACCTATTCACGACCGCATTTTCTGCTGTCGCTCA GGCTCAGCTGCTGATACCCAGGCAGTAGCTGATGCTGTCACCTACCAGCTCGGTTTCCAC AGCATTGAACTGAATGAGCCTCCACTGGTCCACACAGCAGCCAGCCTCTTTAAGGAGATG TGTTACCGATACCGGGAAGACCTGATGGCGGGAATCATCATCGCAGGCTGGGACCCTCAA GAAGGAGGGCAGGGGTACTCAGTGCCTATGGGGGGTATGATGGTAAGGCAGTCCTTTGCC ATTGGAGGCTCCGGGAGCTCCTACATCTATGGCTATGTTGATGCTACCTACCGGGAAGGC ATGACCAAGGAAGAGTGTCTGCAATTCACTGCCAATGCTCTCGCTTTGGCCATGGAGCGG GATGGCTCCAGTGGAGGAGTGATCCGCCTGGCAGCCATTGCAGAGTCAGGGGTAGAGCGG CAAGTACTTTTGGGAGACCAGATACCCAAATTCGCCGTTGCCACTTTACCACCCGCCTGA PF00227 Proteasome component proteasome complex (sensu Eukaryota) component protein complex component proteasome core complex (sensu Eukaryota) function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity function hydrolase activity process proteolysis process physiological process process proteolysis during cellular protein catabolism process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism BE0003920 Proteasome subunit beta type-7 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proteasome subunit beta type-7 Posttranslational modification, protein turnover, chaperones The proteasome is a multicatalytic proteinase complex which is characterized by its ability to cleave peptides with Arg, Phe, Tyr, Leu, and Glu adjacent to the leaving group at neutral or slightly basic pH. The proteasome has an ATP-dependent proteolytic activity PSMB7 9q34.11-q34.12 Cytoplasm. Nucleus None 7.79 29965.2 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9544 GeneCards PSMB7 GenBank Gene Database D38048 GenBank Protein Database 1531533 UniProtKB Q99436 UniProt Accession PSB7_HUMAN Macropain chain Z Multicatalytic endopeptidase complex chain Z Proteasome subunit Z >Proteasome subunit beta type-7 MAAVSVYAPPVGGFSFDNCRRNAVLEADFAKRGYKLPKVRKTGTTIAGVVYKDGIVLGAD TRATEGMVVADKNCSKIHFISPNIYCCGAGTAADTDMTTQLISSNLELHSLSTGRLPRVV TANRMLKQMLFRYQGYIGAALVLGGVDVTGPHLYSIYPHGSTDKLPYVTMGSGSLAAMAV FEDKFRPDMEEEEAKNLVSEAIAAGIFNDLGSGSNIDLCVISKNKLDFLRPYTVPNKKGT RLGRYRCEKGTTAVLTEKITPLEIEVLEETVQTMDTS >834 bp ATGGCGGCTGTGTCGGTGTATGCTCCACCAGTTGGAGGCTTCTCTTTTGATAACTGCCGC AGGAATGCCGTCTTGGAAGCCGATTTTGCAAAGAGGGGATACAAGCTTCCAAAGGTCCGG AAAACTGGCACGACCATCGCTGGGGTGGTCTATAAGGATGGCATAGTTCTTGGAGCAGAT ACAAGAGCAACTGAAGGGATGGTTGTTGCTGACAAGAACTGTTCAAAAATACACTTCATA TCTCCTAATATTTATTGTTGTGGTGCTGGGACAGCTGCAGACACAGACATGACAACCCAG CTCATTTCTTCCAACCTGGAGCTCCACTCCCTCTCCACTGGCCGTCTTCCCAGAGTTGTG ACAGCCAATCGGATGCTGAAGCAGATGCTTTTCAGGTATCAAGGTTACATTGGTGCAGCC CTAGTTTTAGGGGGAGTAGATGTTACTGGACCTCACCTCTACAGCATCTATCCTCATGGA TCAACTGATAAGTTGCCTTATGTCACCATGGGTTCTGGCTCCTTGGCAGCAATGGCTGTA TTTGAAGATAAGTTTAGGCCAGACATGGAGGAGGAGGAAGCCAAGAATCTGGTGAGCGAA GCCATCGCAGCTGGCATCTTCAACGACCTGGGCTCCGGAAGCAACATTGACCTCTGCGTC ATCAGCAAGAACAAGCTGGATTTTCTCCGCCCATACACAGTGCCCAACAAGAAGGGGACC AGGCTTGGCCGGTACAGGTGTGAGAAAGGGACTACTGCAGTCCTCACTGAGAAAATCACT CCTCTGGAGATTGAGGTGCTGGAAGAAACAGTCCAAACAATGGACACTTCCTGA PF00227 Proteasome component proteasome complex (sensu Eukaryota) component protein complex component proteasome core complex (sensu Eukaryota) function hydrolase activity function peptidase activity function endopeptidase activity function threonine endopeptidase activity function catalytic activity process metabolism process modification-dependent protein catabolism process ubiquitin-dependent protein catabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process process proteolysis during cellular protein catabolism "
drug:(3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL	" experimental This compound belongs to the benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Benzopyrans Organic Compounds Heterocyclic Compounds Benzopyrans Alkyl Aryl Ethers Phenols and Derivatives Polyols Polyamines Enols Alkyl Fluorides Organofluorides alkyl aryl ether phenol derivative benzene polyol enol polyamine ether organofluoride alkyl halide alkyl fluoride organohalogen logP 3.78 ALOGPS logS -3.8 ALOGPS Water Solubility 5.32e-02 g/l ALOGPS logP 3.6 ChemAxon IUPAC Name (2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol ChemAxon Traditional IUPAC Name (2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol ChemAxon Molecular Weight 318.3146 ChemAxon Monoisotopic Weight 318.106750788 ChemAxon SMILES [H][C@@]12CC(F)(F)C[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C18H16F2O3 ChemAxon InChI InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1 ChemAxon InChIKey InChIKey=QJSMFUTULGSHNQ-ZOBUZTSGSA-N ChemAxon Polar Surface Area (PSA) 49.69 ChemAxon Refractivity 81.09 ChemAxon Polarizability 30.4 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.35 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11197931 PubChem Substance 99444109 ChemSpider 9373000 PDB DC8 BE0000123 Estrogen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor Involved in transcription factor activity Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues ESR1 6q25.1 Nucleus None 8.14 66217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3467 GenAtlas ESR1 GeneCards ESR1 GenBank Gene Database X03635 GenBank Protein Database 31234 IUPHAR 620 Guide to Pharmacology 107 UniProtKB P03372 UniProt Accession ESR1_HUMAN ER ER-alpha Estradiol receptor >Estrogen receptor MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAY EFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPF LQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAK ETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQAC RLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKR SKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINW AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEG MVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLD KITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLL LEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV >1788 bp ATGACCATGACCCTCCACACCAAAGCATCTGGGATGGCCCTACTGCATCAGATCCAAGGG AACGAGCTGGAGCCCCTGAACCGTCCGCAGCTCAAGATCCCCCTGGAGCGGCCCCTGGGC GAGGTGTACCTGGACAGCAGCAAGCCCGCCGTGTACAACTACCCCGAGGGCGCCGCCTAC GAGTTCAACGCCGCGGCCGCCGCCAACGCGCAGGTCTACGGTCAGACCGGCCTCCCCTAC GGCCCCGGGTCTGAGGCTGCGGCGTTCGGCTCCAACGGCCTGGGGGGTTTCCCCCCACTC AACAGCGTGTCTCCGAGCCCGCTGATGCTACTGCACCCGCCGCCGCAGCTGTCGCCTTTC CTGCAGCCCCACGGCCAGCAGGTGCCCTACTACCTGGAGAACGAGCCCAGCGGCTACACG GTGCGCGAGGCCGGCCCGCCGGCATTCTACAGGCCAAATTCAGATAATCGACGCCAGGGT GGCAGAGAAAGATTGGCCAGTACCAATGACAAGGGAAGTATGGCTATGGAATCTGCCAAG GAGACTCGCTACTGTGCAGTGTGCAATGACTATGCTTCAGGCTACCATTATGGAGTCTGG TCCTGTGAGGGCTGCAAGGCCTTCTTCAAGAGAAGTATTCAAGGACATAACGACTATATG TGTCCAGCCACCAACCAGTGCACCATTGATAAAAACAGGAGGAAGAGCTGCCAGGCCTGC CGGCTCCGCAAATGCTACGAAGTGGGAATGATGAAAGGTGGGATACGAAAAGACCGAAGA GGAGGGAGAATGTTGAAACACAAGCGCCAGAGAGATGATGGGGAGGGCAGGGGTGAAGTG GGGTCTGCTGGAGACATGAGAGCTGCCAACCTTTGGCCAAGCCCGCTCATGATCAAACGC TCTAAGAAGAACAGCCTGGCCTTGTCCCTGACGGCCGACCAGATGGTCAGTGCCTTGTTG GATGCTGAGCCCCCCATACTCTATTCCGAGTATGATCCTACCAGACCCTTCAGTGAAGCT TCGATGATGGGCTTACTGACCAACCTGGCAGACAGGGAGCTGGTTCACATGATCAACTGG GCGAAGAGGGTGCCAGGCTTTGTGGATTTGACCCTCCATGATCAGGTCCACCTTCTAGAA TGTGCCTGGCTAGAGATCCTGATGATTGGTCTCGTCTGGCGCTCCATGGAGCACCCAGTG AAGCTACTGTTTGCTCCTAACTTGCTCTTGGACAGGAACCAGGGAAAATGTGTAGAGGGC ATGGTGGAGATCTTCGACATGCTGCTGGCTACATCATCTCGGTTCCGCATGATGAATCTG CAGGGAGAGGAGTTTGTGTGCCTCAAATCTATTATTTTGCTTAATTCTGGAGTGTACACA TTTCTGTCCAGCACCCTGAAGTCTCTGGAAGAGAAGGACCATATCCACCGAGTCCTGGAC AAGATCACAGACACTTTGATCCACCTGATGGCCAAGGCAGGCCTGACCCTGCAGCAGCAG CACCAGCGGCTGGCCCAGCTCCTCCTCATCCTCTCCCACATCAGGCACATGAGTAACAAA GGCATGGAGCATCTGTACAGCATGAAGTGCAAGAACGTGGTGCCCCTCTATGACCTGCTG CTGGAGATGCTGGACGCCCACCGCCTACATGCGCCCACTAGCCGTGGAGGGGCATCCGTG GAGGAGACGGACCAAAGCCACTTGGCCACTGCGGGCTCTACTTCATCGCATTCCTTGCAA AAGTATTACATCACGGGGGAGGCAGAGGGTTTCCCTGCCACAGTCTGA PF00104 Hormone_recep PF00105 zf-C4 PF02159 Oest_recep component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism BE0000792 Estrogen receptor beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor beta Involved in transcription factor activity Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner. Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA- binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual ESR2 14q23.2 Nucleus None 8.55 59217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3468 GenAtlas ESR2 GeneCards ESR2 GenBank Gene Database AB006590 GenBank Protein Database 2911152 IUPHAR 621 Guide to Pharmacology 107 UniProtKB Q92731 UniProt Accession ESR2_HUMAN ER-beta >Estrogen receptor beta MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPS NVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVN RETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGH NDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLH CAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTK LADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDA DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMK CKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ >1593 bp ATGGATATAAAAAACTCACCATCTAGCCTTAATTCTCCTTCCTCCTACAACTGCAGTCAA TCCATCTTACCCCTGGAGCACGGCTCCATATACATACCTTCCTCCTATGTAGACAGCCAC CATGAATATCCAGCCATGACATTCTATAGCCCTGCTGTGATGAATTACAGCATTCCCAGC AATGTCACTAACTTGGAAGGTGGGCCTGGTCGGCAGACCACAAGCCCAAATGTGTTGTGG CCAACACCTGGGCACCTTTCTCCTTTAGTGGTCCATCGCCAGTTATCACATCTGTATGCG GAACCTCAAAAGAGTCCCTGGTGTGAAGCAAGATCGCTAGAACACACCTTACCTGTAAAC AGAGAGACACTGAAAAGGAAGGTTAGTGGGAACCGTTGCGCCAGCCCTGTTACTGGTCCA GGTTCAAAGAGGGATGCTCACTTCTGCGCTGTCTGCAGCGATTACGCATCGGGATATCAC TATGGAGTCTGGTCGTGTGAAGGATGTAAGGCCTTTTTTAAAAGAAGCATTCAAGGACAT AATGATTATATTTGTCCAGCTACAAATCAGTGTACAATCGATAAAAACCGGCGCAAGAGC TGCCAGGCCTGCCGACTTCGGAAGTGTTACGAAGTGGGAATGGTGAAGTGTGGCTCCCGG AGAGAGAGATGTGGGTACCGCCTTGTGCGGAGACAGAGAAGTGCCGACGAGCAGCTGCAC TGTGCCGGCAAGGCCAAGAGAAGTGGCGGCCACGCGCCCCGAGTGCGGGAGCTGCTGCTG GACGCCCTGAGCCCCGAGCAGCTAGTGCTCACCCTCCTGGAGGCTGAGCCGCCCCATGTG CTGATCAGCCGCCCCAGTGCGCCCTTCACCGAGGCCTCCATGATGATGTCCCTGACCAAG TTGGCCGACAAGGAGTTGGTACACATGATCAGCTGGGCCAAGAAGATTCCCGGCTTTGTG GAGCTCAGCCTGTTCGACCAAGTGCGGCTCTTGGAGAGCTGTTGGATGGAGGTGTTAATG ATGGGGCTGATGTGGCGCTCAATTGACCACCCCGGCAAGCTCATCTTTGCTCCAGATCTT GTTCTGGACAGGGATGAGGGGAAATGCGTAGAAGGAATTCTGGAAATCTTTGACATGCTC CTGGCAACTACTTCAAGGTTTCGAGAGTTAAAACTCCAACACAAAGAATATCTCTGTGTC AAGGCCATGATCCTGCTCAATTCCAGTATGTACCCTCTGGTCACAGCGACCCAGGATGCT GACAGCAGCCGGAAGCTGGCTCACTTGCTGAACGCCGTGACCGATGCTTTGGTTTGGGTG ATTGCCAAGAGCGGCATCTCCTCCCAGCAGCAATCCATGCGCCTGGCTAACCTCCTGATG CTCCTGTCCCACGTCAGGCATGCGAGTAACAAGGGCATGGAACATCTGCTCAACATGAAG TGCAAAAATGTGGTCCCAGTGTATGACCTGCTGCTGGAGATGCTGAATGCCCACGTGCTT CGCGGGTGCAAGTCCTCCATCACGGGGTCCGAGTGCAGCCCGGCAGAGGACAGTAAAAGC AAAGAGGGCTCCCAGAACCCACAGTCTCAGTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL	" experimental This compound belongs to the benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Benzopyrans Organic Compounds Heterocyclic Compounds Benzopyrans Alkyl Aryl Ethers Phenols and Derivatives Polyols Enols Polyamines alkyl aryl ether phenol derivative benzene polyol ether enol polyamine logP 3.85 ALOGPS logS -4.2 ALOGPS Water Solubility 1.62e-02 g/l ALOGPS logP 4.11 ChemAxon IUPAC Name (2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol ChemAxon Traditional IUPAC Name (2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol ChemAxon Molecular Weight 282.3337 ChemAxon Monoisotopic Weight 282.125594442 ChemAxon SMILES [H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C18H18O3 ChemAxon InChI InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1 ChemAxon InChIKey InChIKey=XIESSJVMWNJCGZ-VKJFTORMSA-N ChemAxon Polar Surface Area (PSA) 49.69 ChemAxon Refractivity 80.5 ChemAxon Polarizability 30.27 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.35 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10286159 PubChem Substance 99444404 ChemSpider 8461628 PDB I0G BE0000792 Estrogen receptor beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor beta Involved in transcription factor activity Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner. Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA- binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual ESR2 14q23.2 Nucleus None 8.55 59217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3468 GenAtlas ESR2 GeneCards ESR2 GenBank Gene Database AB006590 GenBank Protein Database 2911152 IUPHAR 621 Guide to Pharmacology 107 UniProtKB Q92731 UniProt Accession ESR2_HUMAN ER-beta >Estrogen receptor beta MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPS NVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVN RETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGH NDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLH CAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTK LADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDA DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMK CKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ >1593 bp ATGGATATAAAAAACTCACCATCTAGCCTTAATTCTCCTTCCTCCTACAACTGCAGTCAA TCCATCTTACCCCTGGAGCACGGCTCCATATACATACCTTCCTCCTATGTAGACAGCCAC CATGAATATCCAGCCATGACATTCTATAGCCCTGCTGTGATGAATTACAGCATTCCCAGC AATGTCACTAACTTGGAAGGTGGGCCTGGTCGGCAGACCACAAGCCCAAATGTGTTGTGG CCAACACCTGGGCACCTTTCTCCTTTAGTGGTCCATCGCCAGTTATCACATCTGTATGCG GAACCTCAAAAGAGTCCCTGGTGTGAAGCAAGATCGCTAGAACACACCTTACCTGTAAAC AGAGAGACACTGAAAAGGAAGGTTAGTGGGAACCGTTGCGCCAGCCCTGTTACTGGTCCA GGTTCAAAGAGGGATGCTCACTTCTGCGCTGTCTGCAGCGATTACGCATCGGGATATCAC TATGGAGTCTGGTCGTGTGAAGGATGTAAGGCCTTTTTTAAAAGAAGCATTCAAGGACAT AATGATTATATTTGTCCAGCTACAAATCAGTGTACAATCGATAAAAACCGGCGCAAGAGC TGCCAGGCCTGCCGACTTCGGAAGTGTTACGAAGTGGGAATGGTGAAGTGTGGCTCCCGG AGAGAGAGATGTGGGTACCGCCTTGTGCGGAGACAGAGAAGTGCCGACGAGCAGCTGCAC TGTGCCGGCAAGGCCAAGAGAAGTGGCGGCCACGCGCCCCGAGTGCGGGAGCTGCTGCTG GACGCCCTGAGCCCCGAGCAGCTAGTGCTCACCCTCCTGGAGGCTGAGCCGCCCCATGTG CTGATCAGCCGCCCCAGTGCGCCCTTCACCGAGGCCTCCATGATGATGTCCCTGACCAAG TTGGCCGACAAGGAGTTGGTACACATGATCAGCTGGGCCAAGAAGATTCCCGGCTTTGTG GAGCTCAGCCTGTTCGACCAAGTGCGGCTCTTGGAGAGCTGTTGGATGGAGGTGTTAATG ATGGGGCTGATGTGGCGCTCAATTGACCACCCCGGCAAGCTCATCTTTGCTCCAGATCTT GTTCTGGACAGGGATGAGGGGAAATGCGTAGAAGGAATTCTGGAAATCTTTGACATGCTC CTGGCAACTACTTCAAGGTTTCGAGAGTTAAAACTCCAACACAAAGAATATCTCTGTGTC AAGGCCATGATCCTGCTCAATTCCAGTATGTACCCTCTGGTCACAGCGACCCAGGATGCT GACAGCAGCCGGAAGCTGGCTCACTTGCTGAACGCCGTGACCGATGCTTTGGTTTGGGTG ATTGCCAAGAGCGGCATCTCCTCCCAGCAGCAATCCATGCGCCTGGCTAACCTCCTGATG CTCCTGTCCCACGTCAGGCATGCGAGTAACAAGGGCATGGAACATCTGCTCAACATGAAG TGCAAAAATGTGGTCCCAGTGTATGACCTGCTGCTGGAGATGCTGAATGCCCACGTGCTT CGCGGGTGCAAGTCCTCCATCACGGGGTCCGAGTGCAGCCCGGCAGAGGACAGTAAAAGC AAAGAGGGCTCCCAGAACCCACAGTCTCAGTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent BE0000123 Estrogen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor Involved in transcription factor activity Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues ESR1 6q25.1 Nucleus None 8.14 66217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3467 GenAtlas ESR1 GeneCards ESR1 GenBank Gene Database X03635 GenBank Protein Database 31234 IUPHAR 620 Guide to Pharmacology 107 UniProtKB P03372 UniProt Accession ESR1_HUMAN ER ER-alpha Estradiol receptor >Estrogen receptor MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAY EFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPF LQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAK ETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQAC RLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKR SKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINW AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEG MVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLD KITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLL LEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV >1788 bp ATGACCATGACCCTCCACACCAAAGCATCTGGGATGGCCCTACTGCATCAGATCCAAGGG AACGAGCTGGAGCCCCTGAACCGTCCGCAGCTCAAGATCCCCCTGGAGCGGCCCCTGGGC GAGGTGTACCTGGACAGCAGCAAGCCCGCCGTGTACAACTACCCCGAGGGCGCCGCCTAC GAGTTCAACGCCGCGGCCGCCGCCAACGCGCAGGTCTACGGTCAGACCGGCCTCCCCTAC GGCCCCGGGTCTGAGGCTGCGGCGTTCGGCTCCAACGGCCTGGGGGGTTTCCCCCCACTC AACAGCGTGTCTCCGAGCCCGCTGATGCTACTGCACCCGCCGCCGCAGCTGTCGCCTTTC CTGCAGCCCCACGGCCAGCAGGTGCCCTACTACCTGGAGAACGAGCCCAGCGGCTACACG GTGCGCGAGGCCGGCCCGCCGGCATTCTACAGGCCAAATTCAGATAATCGACGCCAGGGT GGCAGAGAAAGATTGGCCAGTACCAATGACAAGGGAAGTATGGCTATGGAATCTGCCAAG GAGACTCGCTACTGTGCAGTGTGCAATGACTATGCTTCAGGCTACCATTATGGAGTCTGG TCCTGTGAGGGCTGCAAGGCCTTCTTCAAGAGAAGTATTCAAGGACATAACGACTATATG TGTCCAGCCACCAACCAGTGCACCATTGATAAAAACAGGAGGAAGAGCTGCCAGGCCTGC CGGCTCCGCAAATGCTACGAAGTGGGAATGATGAAAGGTGGGATACGAAAAGACCGAAGA GGAGGGAGAATGTTGAAACACAAGCGCCAGAGAGATGATGGGGAGGGCAGGGGTGAAGTG GGGTCTGCTGGAGACATGAGAGCTGCCAACCTTTGGCCAAGCCCGCTCATGATCAAACGC TCTAAGAAGAACAGCCTGGCCTTGTCCCTGACGGCCGACCAGATGGTCAGTGCCTTGTTG GATGCTGAGCCCCCCATACTCTATTCCGAGTATGATCCTACCAGACCCTTCAGTGAAGCT TCGATGATGGGCTTACTGACCAACCTGGCAGACAGGGAGCTGGTTCACATGATCAACTGG GCGAAGAGGGTGCCAGGCTTTGTGGATTTGACCCTCCATGATCAGGTCCACCTTCTAGAA TGTGCCTGGCTAGAGATCCTGATGATTGGTCTCGTCTGGCGCTCCATGGAGCACCCAGTG AAGCTACTGTTTGCTCCTAACTTGCTCTTGGACAGGAACCAGGGAAAATGTGTAGAGGGC ATGGTGGAGATCTTCGACATGCTGCTGGCTACATCATCTCGGTTCCGCATGATGAATCTG CAGGGAGAGGAGTTTGTGTGCCTCAAATCTATTATTTTGCTTAATTCTGGAGTGTACACA TTTCTGTCCAGCACCCTGAAGTCTCTGGAAGAGAAGGACCATATCCACCGAGTCCTGGAC AAGATCACAGACACTTTGATCCACCTGATGGCCAAGGCAGGCCTGACCCTGCAGCAGCAG CACCAGCGGCTGGCCCAGCTCCTCCTCATCCTCTCCCACATCAGGCACATGAGTAACAAA GGCATGGAGCATCTGTACAGCATGAAGTGCAAGAACGTGGTGCCCCTCTATGACCTGCTG CTGGAGATGCTGGACGCCCACCGCCTACATGCGCCCACTAGCCGTGGAGGGGCATCCGTG GAGGAGACGGACCAAAGCCACTTGGCCACTGCGGGCTCTACTTCATCGCATTCCTTGCAA AAGTATTACATCACGGGGGAGGCAGAGGGTTTCCCTGCCACAGTCTGA PF00104 Hormone_recep PF00105 zf-C4 PF02159 Oest_recep component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism "
drug:(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL	" experimental This compound belongs to the benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Benzopyrans Organic Compounds Heterocyclic Compounds Benzopyrans Alkyl Aryl Ethers Phenols and Derivatives Polyols Enols Polyamines alkyl aryl ether phenol derivative benzene polyol ether enol polyamine logP 3.77 ALOGPS logS -4.1 ALOGPS Water Solubility 2.26e-02 g/l ALOGPS logP 4.11 ChemAxon IUPAC Name (2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-13-ol ChemAxon Traditional IUPAC Name (2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-13-ol ChemAxon Molecular Weight 282.3337 ChemAxon Monoisotopic Weight 282.125594442 ChemAxon SMILES [H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=CC=CC(O)=C21)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C18H18O3 ChemAxon InChI InChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1 ChemAxon InChIKey InChIKey=FSYFYSFYUHBIHE-GLJUWKHASA-N ChemAxon Polar Surface Area (PSA) 49.69 ChemAxon Refractivity 80.5 ChemAxon Polarizability 30.07 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.35 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 20581192 PDB WST BE0000123 Estrogen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor Involved in transcription factor activity Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues ESR1 6q25.1 Nucleus None 8.14 66217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3467 GenAtlas ESR1 GeneCards ESR1 GenBank Gene Database X03635 GenBank Protein Database 31234 IUPHAR 620 Guide to Pharmacology 107 UniProtKB P03372 UniProt Accession ESR1_HUMAN ER ER-alpha Estradiol receptor >Estrogen receptor MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAY EFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPF LQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAK ETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQAC RLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKR SKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINW AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEG MVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLD KITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLL LEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV >1788 bp ATGACCATGACCCTCCACACCAAAGCATCTGGGATGGCCCTACTGCATCAGATCCAAGGG AACGAGCTGGAGCCCCTGAACCGTCCGCAGCTCAAGATCCCCCTGGAGCGGCCCCTGGGC GAGGTGTACCTGGACAGCAGCAAGCCCGCCGTGTACAACTACCCCGAGGGCGCCGCCTAC GAGTTCAACGCCGCGGCCGCCGCCAACGCGCAGGTCTACGGTCAGACCGGCCTCCCCTAC GGCCCCGGGTCTGAGGCTGCGGCGTTCGGCTCCAACGGCCTGGGGGGTTTCCCCCCACTC AACAGCGTGTCTCCGAGCCCGCTGATGCTACTGCACCCGCCGCCGCAGCTGTCGCCTTTC CTGCAGCCCCACGGCCAGCAGGTGCCCTACTACCTGGAGAACGAGCCCAGCGGCTACACG GTGCGCGAGGCCGGCCCGCCGGCATTCTACAGGCCAAATTCAGATAATCGACGCCAGGGT GGCAGAGAAAGATTGGCCAGTACCAATGACAAGGGAAGTATGGCTATGGAATCTGCCAAG GAGACTCGCTACTGTGCAGTGTGCAATGACTATGCTTCAGGCTACCATTATGGAGTCTGG TCCTGTGAGGGCTGCAAGGCCTTCTTCAAGAGAAGTATTCAAGGACATAACGACTATATG TGTCCAGCCACCAACCAGTGCACCATTGATAAAAACAGGAGGAAGAGCTGCCAGGCCTGC CGGCTCCGCAAATGCTACGAAGTGGGAATGATGAAAGGTGGGATACGAAAAGACCGAAGA GGAGGGAGAATGTTGAAACACAAGCGCCAGAGAGATGATGGGGAGGGCAGGGGTGAAGTG GGGTCTGCTGGAGACATGAGAGCTGCCAACCTTTGGCCAAGCCCGCTCATGATCAAACGC TCTAAGAAGAACAGCCTGGCCTTGTCCCTGACGGCCGACCAGATGGTCAGTGCCTTGTTG GATGCTGAGCCCCCCATACTCTATTCCGAGTATGATCCTACCAGACCCTTCAGTGAAGCT TCGATGATGGGCTTACTGACCAACCTGGCAGACAGGGAGCTGGTTCACATGATCAACTGG GCGAAGAGGGTGCCAGGCTTTGTGGATTTGACCCTCCATGATCAGGTCCACCTTCTAGAA TGTGCCTGGCTAGAGATCCTGATGATTGGTCTCGTCTGGCGCTCCATGGAGCACCCAGTG AAGCTACTGTTTGCTCCTAACTTGCTCTTGGACAGGAACCAGGGAAAATGTGTAGAGGGC ATGGTGGAGATCTTCGACATGCTGCTGGCTACATCATCTCGGTTCCGCATGATGAATCTG CAGGGAGAGGAGTTTGTGTGCCTCAAATCTATTATTTTGCTTAATTCTGGAGTGTACACA TTTCTGTCCAGCACCCTGAAGTCTCTGGAAGAGAAGGACCATATCCACCGAGTCCTGGAC AAGATCACAGACACTTTGATCCACCTGATGGCCAAGGCAGGCCTGACCCTGCAGCAGCAG CACCAGCGGCTGGCCCAGCTCCTCCTCATCCTCTCCCACATCAGGCACATGAGTAACAAA GGCATGGAGCATCTGTACAGCATGAAGTGCAAGAACGTGGTGCCCCTCTATGACCTGCTG CTGGAGATGCTGGACGCCCACCGCCTACATGCGCCCACTAGCCGTGGAGGGGCATCCGTG GAGGAGACGGACCAAAGCCACTTGGCCACTGCGGGCTCTACTTCATCGCATTCCTTGCAA AAGTATTACATCACGGGGGAGGCAGAGGGTTTCCCTGCCACAGTCTGA PF00104 Hormone_recep PF00105 zf-C4 PF02159 Oest_recep component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism "
drug:(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL	" experimental This compound belongs to the benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Benzopyrans Organic Compounds Heterocyclic Compounds Benzopyrans Benzylethers Alkyl Aryl Ethers Phenols and Derivatives Polyols Dialkyl Ethers Polyamines Enols alkyl aryl ether phenol derivative benzene polyol ether enol dialkyl ether polyamine logP 3.73 ALOGPS logS -4.4 ALOGPS Water Solubility 1.28e-02 g/l ALOGPS logP 3.99 ChemAxon IUPAC Name (2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol ChemAxon Traditional IUPAC Name (2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol ChemAxon Molecular Weight 326.3863 ChemAxon Monoisotopic Weight 326.151809192 ChemAxon SMILES [H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1COC)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C20H22O4 ChemAxon InChI InChI=1S/C20H22O4/c1-23-11-13-9-15(22)10-18-16-3-2-4-17(16)19(24-20(13)18)12-5-7-14(21)8-6-12/h5-10,16-17,19,21-22H,2-4,11H2,1H3/t16-,17+,19+/m1/s1 ChemAxon InChIKey InChIKey=RHQLNMNKTIOREN-AOIWGVFYSA-N ChemAxon Polar Surface Area (PSA) 58.92 ChemAxon Refractivity 92.06 ChemAxon Polarizability 35.48 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.31 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9927355 PubChem Substance 99444491 ChemSpider 8102988 PDB JJ3 BE0000792 Estrogen receptor beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor beta Involved in transcription factor activity Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner. Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA- binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual ESR2 14q23.2 Nucleus None 8.55 59217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3468 GenAtlas ESR2 GeneCards ESR2 GenBank Gene Database AB006590 GenBank Protein Database 2911152 IUPHAR 621 Guide to Pharmacology 107 UniProtKB Q92731 UniProt Accession ESR2_HUMAN ER-beta >Estrogen receptor beta MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPS NVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVN RETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGH NDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLH CAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTK LADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDA DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMK CKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ >1593 bp ATGGATATAAAAAACTCACCATCTAGCCTTAATTCTCCTTCCTCCTACAACTGCAGTCAA TCCATCTTACCCCTGGAGCACGGCTCCATATACATACCTTCCTCCTATGTAGACAGCCAC CATGAATATCCAGCCATGACATTCTATAGCCCTGCTGTGATGAATTACAGCATTCCCAGC AATGTCACTAACTTGGAAGGTGGGCCTGGTCGGCAGACCACAAGCCCAAATGTGTTGTGG CCAACACCTGGGCACCTTTCTCCTTTAGTGGTCCATCGCCAGTTATCACATCTGTATGCG GAACCTCAAAAGAGTCCCTGGTGTGAAGCAAGATCGCTAGAACACACCTTACCTGTAAAC AGAGAGACACTGAAAAGGAAGGTTAGTGGGAACCGTTGCGCCAGCCCTGTTACTGGTCCA GGTTCAAAGAGGGATGCTCACTTCTGCGCTGTCTGCAGCGATTACGCATCGGGATATCAC TATGGAGTCTGGTCGTGTGAAGGATGTAAGGCCTTTTTTAAAAGAAGCATTCAAGGACAT AATGATTATATTTGTCCAGCTACAAATCAGTGTACAATCGATAAAAACCGGCGCAAGAGC TGCCAGGCCTGCCGACTTCGGAAGTGTTACGAAGTGGGAATGGTGAAGTGTGGCTCCCGG AGAGAGAGATGTGGGTACCGCCTTGTGCGGAGACAGAGAAGTGCCGACGAGCAGCTGCAC TGTGCCGGCAAGGCCAAGAGAAGTGGCGGCCACGCGCCCCGAGTGCGGGAGCTGCTGCTG GACGCCCTGAGCCCCGAGCAGCTAGTGCTCACCCTCCTGGAGGCTGAGCCGCCCCATGTG CTGATCAGCCGCCCCAGTGCGCCCTTCACCGAGGCCTCCATGATGATGTCCCTGACCAAG TTGGCCGACAAGGAGTTGGTACACATGATCAGCTGGGCCAAGAAGATTCCCGGCTTTGTG GAGCTCAGCCTGTTCGACCAAGTGCGGCTCTTGGAGAGCTGTTGGATGGAGGTGTTAATG ATGGGGCTGATGTGGCGCTCAATTGACCACCCCGGCAAGCTCATCTTTGCTCCAGATCTT GTTCTGGACAGGGATGAGGGGAAATGCGTAGAAGGAATTCTGGAAATCTTTGACATGCTC CTGGCAACTACTTCAAGGTTTCGAGAGTTAAAACTCCAACACAAAGAATATCTCTGTGTC AAGGCCATGATCCTGCTCAATTCCAGTATGTACCCTCTGGTCACAGCGACCCAGGATGCT GACAGCAGCCGGAAGCTGGCTCACTTGCTGAACGCCGTGACCGATGCTTTGGTTTGGGTG ATTGCCAAGAGCGGCATCTCCTCCCAGCAGCAATCCATGCGCCTGGCTAACCTCCTGATG CTCCTGTCCCACGTCAGGCATGCGAGTAACAAGGGCATGGAACATCTGCTCAACATGAAG TGCAAAAATGTGGTCCCAGTGTATGACCTGCTGCTGGAGATGCTGAATGCCCACGTGCTT CGCGGGTGCAAGTCCTCCATCACGGGGTCCGAGTGCAGCCCGGCAGAGGACAGTAAAAGC AAAGAGGGCTCCCAGAACCCACAGTCTCAGTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent BE0000123 Estrogen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor Involved in transcription factor activity Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues ESR1 6q25.1 Nucleus None 8.14 66217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3467 GenAtlas ESR1 GeneCards ESR1 GenBank Gene Database X03635 GenBank Protein Database 31234 IUPHAR 620 Guide to Pharmacology 107 UniProtKB P03372 UniProt Accession ESR1_HUMAN ER ER-alpha Estradiol receptor >Estrogen receptor MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAY EFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPF LQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAK ETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQAC RLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKR SKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINW AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEG MVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLD KITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLL LEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV >1788 bp ATGACCATGACCCTCCACACCAAAGCATCTGGGATGGCCCTACTGCATCAGATCCAAGGG AACGAGCTGGAGCCCCTGAACCGTCCGCAGCTCAAGATCCCCCTGGAGCGGCCCCTGGGC GAGGTGTACCTGGACAGCAGCAAGCCCGCCGTGTACAACTACCCCGAGGGCGCCGCCTAC GAGTTCAACGCCGCGGCCGCCGCCAACGCGCAGGTCTACGGTCAGACCGGCCTCCCCTAC GGCCCCGGGTCTGAGGCTGCGGCGTTCGGCTCCAACGGCCTGGGGGGTTTCCCCCCACTC AACAGCGTGTCTCCGAGCCCGCTGATGCTACTGCACCCGCCGCCGCAGCTGTCGCCTTTC CTGCAGCCCCACGGCCAGCAGGTGCCCTACTACCTGGAGAACGAGCCCAGCGGCTACACG GTGCGCGAGGCCGGCCCGCCGGCATTCTACAGGCCAAATTCAGATAATCGACGCCAGGGT GGCAGAGAAAGATTGGCCAGTACCAATGACAAGGGAAGTATGGCTATGGAATCTGCCAAG GAGACTCGCTACTGTGCAGTGTGCAATGACTATGCTTCAGGCTACCATTATGGAGTCTGG TCCTGTGAGGGCTGCAAGGCCTTCTTCAAGAGAAGTATTCAAGGACATAACGACTATATG TGTCCAGCCACCAACCAGTGCACCATTGATAAAAACAGGAGGAAGAGCTGCCAGGCCTGC CGGCTCCGCAAATGCTACGAAGTGGGAATGATGAAAGGTGGGATACGAAAAGACCGAAGA GGAGGGAGAATGTTGAAACACAAGCGCCAGAGAGATGATGGGGAGGGCAGGGGTGAAGTG GGGTCTGCTGGAGACATGAGAGCTGCCAACCTTTGGCCAAGCCCGCTCATGATCAAACGC TCTAAGAAGAACAGCCTGGCCTTGTCCCTGACGGCCGACCAGATGGTCAGTGCCTTGTTG GATGCTGAGCCCCCCATACTCTATTCCGAGTATGATCCTACCAGACCCTTCAGTGAAGCT TCGATGATGGGCTTACTGACCAACCTGGCAGACAGGGAGCTGGTTCACATGATCAACTGG GCGAAGAGGGTGCCAGGCTTTGTGGATTTGACCCTCCATGATCAGGTCCACCTTCTAGAA TGTGCCTGGCTAGAGATCCTGATGATTGGTCTCGTCTGGCGCTCCATGGAGCACCCAGTG AAGCTACTGTTTGCTCCTAACTTGCTCTTGGACAGGAACCAGGGAAAATGTGTAGAGGGC ATGGTGGAGATCTTCGACATGCTGCTGGCTACATCATCTCGGTTCCGCATGATGAATCTG CAGGGAGAGGAGTTTGTGTGCCTCAAATCTATTATTTTGCTTAATTCTGGAGTGTACACA TTTCTGTCCAGCACCCTGAAGTCTCTGGAAGAGAAGGACCATATCCACCGAGTCCTGGAC AAGATCACAGACACTTTGATCCACCTGATGGCCAAGGCAGGCCTGACCCTGCAGCAGCAG CACCAGCGGCTGGCCCAGCTCCTCCTCATCCTCTCCCACATCAGGCACATGAGTAACAAA GGCATGGAGCATCTGTACAGCATGAAGTGCAAGAACGTGGTGCCCCTCTATGACCTGCTG CTGGAGATGCTGGACGCCCACCGCCTACATGCGCCCACTAGCCGTGGAGGGGCATCCGTG GAGGAGACGGACCAAAGCCACTTGGCCACTGCGGGCTCTACTTCATCGCATTCCTTGCAA AAGTATTACATCACGGGGGAGGCAGAGGGTTTCCCTGCCACAGTCTGA PF00104 Hormone_recep PF00105 zf-C4 PF02159 Oest_recep component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism "
drug:(3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE	" experimental This compound belongs to the phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Phenylpyrrolidines Organic Compounds Heterocyclic Compounds Pyrrolidines Phenylpyrrolidines Pyrrolizidines Fluorobenzenes Aryl Fluorides Pyrrolidones N-substituted Carboxylic Acid Imides Tertiary Carboxylic Acid Amides Pyrroles Tertiary Amines Lactams Polyamines Carboxylic Acids Carboxamidines Organofluorides pyrrolizidine fluorobenzene carboxylic acid imide, n-substituted benzene aryl halide aryl fluoride pyrrolidone tertiary carboxylic acid amide carboxylic acid imide pyrrole carboxamide group lactam tertiary amine amidine polyamine carboxylic acid carboxylic acid amidine carboxylic acid derivative organofluoride organohalogen amine organonitrogen compound logP 0.35 ALOGPS logS -3.6 ALOGPS Water Solubility 1.01e-01 g/l ALOGPS logP 2.02 ChemAxon IUPAC Name ({4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-4-yl]phenyl}(amino)methylidene)azanium ChemAxon Traditional IUPAC Name ({4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]phenyl}(amino)methylidene)azanium ChemAxon Molecular Weight 407.4607 ChemAxon Monoisotopic Weight 407.188329237 ChemAxon SMILES [H][C@@]12CCC[N@@]1[C@@]([H])(C1=CC=C(C=C1)C(N)=[NH2+])[C@@]1([H])C(=O)N(CC3=CC=C(F)C=C3)C(=O)[C@@]21[H] ChemAxon Molecular Formula C23H24FN4O2 ChemAxon InChI InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/t17-,18-,19-,20-/m0/s1 ChemAxon InChIKey InChIKey=GJYCQHGTXMVIBG-MUGJNUQGSA-O ChemAxon Polar Surface Area (PSA) 92.23 ChemAxon Refractivity 122.14 ChemAxon Polarizability 42.66 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 16.93 ChemAxon pKa (strongest basic) 11.49 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288257 PubChem Substance 99444267 ChemSpider 4450457 PDB FSN BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "
drug:(3BETA)-CHOLEST-5-ENE-3,25-DIOL	" experimental This compound belongs to the cholesterols and derivatives. These are compounds containing an hydroxylated chloestane moeity. Cholesterols and Derivatives Organic Compounds Lipids Steroids and Steroid Derivatives Cholesterols and Derivatives Hydroxysteroids Cyclohexanols Tertiary Alcohols Cyclic Alcohols and Derivatives Polyamines 3-hydroxy-steroid 25-hydroxy-steroid cyclohexanol tertiary alcohol cyclic alcohol secondary alcohol polyamine alcohol logP 5.95 ALOGPS logS -6.2 ALOGPS Water Solubility 2.44e-04 g/l ALOGPS logP 5.64 ChemAxon IUPAC Name (1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol ChemAxon Traditional IUPAC Name 25-hydroxycholesterol ChemAxon Molecular Weight 402.6529 ChemAxon Monoisotopic Weight 402.349780716 ChemAxon SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ChemAxon Molecular Formula C27H46O2 ChemAxon InChI InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 ChemAxon InChIKey InChIKey=INBGSXNNRGWLJU-ZHHJOTBYSA-N ChemAxon Polar Surface Area (PSA) 40.46 ChemAxon Refractivity 122.45 ChemAxon Polarizability 51.11 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 18.2 ChemAxon pKa (strongest basic) -1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 65094 PubChem Substance 46506794 ChemSpider 477099 BindingDB 20182 PDB HC3 "
drug:(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL	" experimental This compound belongs to the cholesterols and derivatives. These are compounds containing an hydroxylated chloestane moeity. Cholesterols and Derivatives Organic Compounds Lipids Steroids and Steroid Derivatives Cholesterols and Derivatives Hydroxysteroids Cyclohexanols Tertiary Alcohols Cyclic Alcohols and Derivatives Polyamines 20-hydroxy-steroid 3-hydroxy-steroid cyclohexanol tertiary alcohol cyclic alcohol secondary alcohol polyamine alcohol logP 6.06 ALOGPS logS -5.8 ALOGPS Water Solubility 5.71e-04 g/l ALOGPS logP 5.8 ChemAxon IUPAC Name (1S,2R,5S,10S,11S,14S,15S)-14-[(2R)-2-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol ChemAxon Traditional IUPAC Name 20a-hydroxy cholesterol ChemAxon Molecular Weight 402.6529 ChemAxon Monoisotopic Weight 402.349780716 ChemAxon SMILES CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ChemAxon Molecular Formula C27H46O2 ChemAxon InChI InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1 ChemAxon InChIKey InChIKey=MCKLJFJEQRYRQT-MGNSQDQZSA-N ChemAxon Polar Surface Area (PSA) 40.46 ChemAxon Refractivity 122.3 ChemAxon Polarizability 51.1 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 18.2 ChemAxon pKa (strongest basic) -0.26 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 440711 PubChem Substance 46508206 ChemSpider 2613405 PDB HC2 "
drug:(3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL	" experimental This compound belongs to the cholesterols and derivatives. These are compounds containing an hydroxylated chloestane moeity. Cholesterols and Derivatives Organic Compounds Lipids Steroids and Steroid Derivatives Cholesterols and Derivatives Hydroxysteroids Cyclohexanols Cyclic Alcohols and Derivatives Polyamines 7-hydroxy-steroid 3-hydroxy-steroid cyclohexanol cyclic alcohol secondary alcohol polyamine alcohol logP 5.61 ALOGPS logS -5.9 ALOGPS Water Solubility 4.76e-04 g/l ALOGPS logP 5.96 ChemAxon IUPAC Name (1S,2R,5S,9R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol ChemAxon Traditional IUPAC Name 7β-hydroxycholesterol ChemAxon Molecular Weight 402.6529 ChemAxon Monoisotopic Weight 402.349780716 ChemAxon SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ChemAxon Molecular Formula C27H46O2 ChemAxon InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1 ChemAxon InChIKey InChIKey=OYXZMSRRJOYLLO-KGZHIOMZSA-N ChemAxon Polar Surface Area (PSA) 40.46 ChemAxon Refractivity 122.05 ChemAxon Polarizability 51.11 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 18.2 ChemAxon pKa (strongest basic) -0.83 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 473141 PubChem Substance 46505045 ChemSpider 394 PDB HCR "
drug:(3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE	" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Carbocyclic Fatty Acids Medium-chain Keto Acids and Derivatives Benzoyl Derivatives Alpha Keto-Acids and Derivatives Unsaturated Fatty Acids Enones Acryloyl Compounds Carboxylic Acid Salts Polyamines Enolates Keto Acids and Derivatives benzoyl keto acid alpha-keto acid enone acryloyl-group ketone carboxylic acid derivative enolate polyamine carboxylic acid salt carbonyl group logP 1.74 ALOGPS logS -3.1 ALOGPS Water Solubility 1.95e-01 g/l ALOGPS logP 2.09 ChemAxon IUPAC Name (3E)-2,6-dioxo-6-phenylhex-3-enoate ChemAxon Traditional IUPAC Name (3E)-2,6-dioxo-6-phenylhex-3-enoate ChemAxon Molecular Weight 217.1975 ChemAxon Monoisotopic Weight 217.050083776 ChemAxon SMILES [O-]C(=O)C(=O)\C=C\CC(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C12H9O4 ChemAxon InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+ ChemAxon InChIKey InChIKey=QPGAZPBFRAAJBD-XBXARRHUSA-M ChemAxon Polar Surface Area (PSA) 74.27 ChemAxon Refractivity 69.23 ChemAxon Polarizability 21.22 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 2.92 ChemAxon pKa (strongest basic) -7.5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23615309 PubChem Substance 99444382 ChemSpider 19951269 PDB HPK BE0003969 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Burkholderia xenovorans (strain LB400) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Involved in 2,6-dioxo-6-phenylhexa-3-enoate hydrolase a Catalyzes an unusual C-C bond hydrolysis of 2-hydroxy-6- oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) to produce benzoic acid and 2-hydroxy-2,4-pentadienoic acid (HPD) bphD None 6.61 32029.4 Burkholderia xenovorans (strain LB400) GeneCards bphD GenBank Gene Database X66123 GenBank Protein Database 397886 UniProtKB P47229 UniProt Accession BPHD_BURXL 2,6-dioxo-6-phenylhexa-3-enoate hydrolase HOPDA hydrolase >2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFV DAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNSMGGATALN FALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQS LITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFV PLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA >861 bp ATGACCGCACTCACCGAAAGTTCTACCAGCAAGTTCGTGAAAATAAATGAAAAAGGTTTT TCCGATTTCAATATTCACTACAACGAGGCGGGTAACGGCGAAACCGTCATCATGCTGCAT GGCGGGGGCCCCGGCGCTGGCGGCTGGAGTAACTACTACCGCAACGTCGGACCGTTTGTC GACGCCGGTTACCGGGTGATCCTGAAGGATTCGCCCGGCTTCAACAAGTCGGACGCGGTG GTGATGGACGAGCAGCGCGGCCTGGTCAACGCCCGTGCCGTCAAAGGGCTGATGGATGCG CTGGACATCGACCGGGCGCACCTGGTCGGCAACTCGATGGGGGGCGCCACGGCGCTGAAC TTCGCGCTCGAATACCCCGACCGCATCGGCAAACTGATCCTCATGGGGCCCGGCGGCCTG GGCCCCAGCATGTTCGCGCCGATGCCGATGGAAGGCATCAAGCTGCTGTTCAAGCTGTAT GCCGAGCCGTCCTACGAGACGCTGAAACAGATGCTTCAGGTGTTTTTGTACGACCAGTCC CTTATCACCGAGGAGTTGCTGCAGGGCCGCTGGGAAGCCATTCAGCGCCAACCGGAACAC CTGAAGAACTTCCTCATCAGCGCACAAAAGGCGCCGCTTTCAACCTGGGATGTGACTGCC AGACTTGGAGAAATCAAGGCCAAGACATTCATTACCTGGGGGCGCGATGATCGCTTCGTT CCCCTTGACCACGGTTTGAAGCTGCTCTGGAACATCGACGACGCGCGTTTGCACGTTTTC TCCAAGTGCGGCCATTGGGCGCAATGGGAGCATGCCGATGAATTCAACCGCCTGGTGATT GACTTCCTGCGGCACGCGTAA PF00561 Abhydrolase_1 function catalytic activity BE0004121 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase Involved in hydrolase activity hsaD None 7.86 31875.2 Mycobacterium tuberculosis GeneCards bphD GenBank Gene Database AE000516 GenBank Protein Database 13879042 UniProtKB P96851 UniProt Accession HSAD_MYCTU SubName: 2-hydroxy-6-phenylhexa-2,4-dienoic acid hydrolase >2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOATE HYDROLASE BPHD MTATEELTFESTSRFAEVDVDGPLKLHYHEAGVGNDQTVVLLHGGGPGAASWTNFSRNIA VLARHFHVLAVDQPGYGHSDKRAEHGQFNRYAAMALKGLFDQLGLGRVPLVGNSLGGGTA VRFALDYPARAGRLVLMGPGGLSINLFAPDPTEGVKRLSKFSVAPTRENLEAFLRVMVYD KNLITPELVDQRFALASTPESLTATRAMGKSFAGADFEAGMMWREVYRLRQPVLLIWGRE DRVNPLDGALVALKTIPRAQLHVFGQCGHWVQVEKFDEFNKLTIEFLGGGR >1524 bp TTGACCGATGACCCCGGTTCAGGCTTCACCACAGTGTGGAACGCGGTCGTCTCCGAACTT AACGGCGACCCTAAGGTTGACGACGGACCCAGCAGTGATGCTAATCTCAGCGCTCCGCTG ACCCCTCAGCAAAGGGCTTGGCTCAATCTCGTCCAGCCATTGACCATCGTCGAGGGGTTT GCTCTGTTATCCGTGCCGAGCAGCTTTGTCCAAAACGAAATCGAGCGCCATCTGCGGGCC CCGATTACCGACGCTCTCAGCCGCCGACTCGGACATCAGATCCAACTCGGGGTCCGCATC GCTCCGCCGGCGACCGACGAAGCCGACGACACTACCGTGCCGCCTTCCGAAAATCCTGCT ACCACATCGCCAGACACCACAACCGACAACGACGAGATTGATGACAGCGCTGCGGCACGG GGCGATAACCAGCACAGTTGGCCAAGTTACTTCACCGAGCGCCCGCACAATACCGATTCC GCTACCGCTGGCGTAACCAGCCTTAACCGTCGCTACACCTTTGATACGTTCGTTATCGGC GCCTCCAACCGGTTCGCGCACGCCGCCGCCTTGGCGATCGCAGAAGCACCCGCCCGCGCT TACAACCCCCTGTTCATCTGGGGCGAGTCCGGTCTCGGCAAGACACACCTGCTACACGCG GCAGGCAACTATGCCCAACGGTTGTTCCCGGGAATGCGGGTCAAATATGTCTCCACCGAG GAATTCACCAACGACTTCATTAACTCGCTCCGCGATGACCGCAAGGTCGCATTCAAACGC AGCTACCGCGACGTAGACGTGCTGTTGGTCGACGACATCCAATTCATTGAAGGCAAAGAG GGTATTCAAGAGGAGTTCTTCCACACCTTCAACACCTTGCACAATGCCAACAAGCAAATC GTCATCTCATCTGACCGCCCACCCAAGCAGCTCGCCACCCTCGAGGACCGGCTGAGAACC CGCTTTGAGTGGGGGCTGATCACTGACGTACAACCACCCGAGCTGGAGACCCGCATCGCC ATCTTGCGCAAGAAAGCACAGATGGAACGGCTCGCGGTCCCCGACGATGTCCTCGAACTC ATCGCCAGCAGTATCGAACGCAATATCCGTGAACTCGAGGGCGCGCTGATCCGGGTCACC GCGTTCGCCTCATTGAACAAAACACCAATCGACAAAGCGCTGGCCGAGATTGTGCTTCGC GATCTGATCGCCGACGCCAACACCATGCAAATCAGCGCGGCGACGATCATGGCTGCCACC GCCGAATACTTCGACACTACCGTCGAAGAGCTTCGCGGGCCCGGCAAGACCCGAGCACTG GCCCAGTCACGACAGATTGCGATGTACCTGTGTCGTGAGCTCACCGATCTTTCGTTGCCC AAAATCGGCCAAGCGTTCGGCCGTGATCACACAACCGTCATGTACGCCCAACGCAAGATC CTGTCCGAGATGGCCGAGCGCCGTGAGGTCTTTGATCACGTCAAAGAACTCACCACTCGC ATCCGTCAGCGCTCCAAGCGCTAG PF00561 Abhydrolase_1 "
drug:(3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Tetrahydrofurans Oxolanes Carboxylic Acid Esters Lactones Enamines Polyamines tetrahydrofuran oxolane lactone carboxylic acid ester carboxylic acid derivative enamine polyamine organonitrogen compound amine logP 1.54 ALOGPS logS -2.1 ALOGPS Water Solubility 1.35e+00 g/l ALOGPS logP 1.68 ChemAxon IUPAC Name (3E)-3-[(phenylamino)methylidene]oxolan-2-one ChemAxon Traditional IUPAC Name (3E)-3-[(phenylamino)methylidene]oxolan-2-one ChemAxon Molecular Weight 189.2105 ChemAxon Monoisotopic Weight 189.078978601 ChemAxon SMILES O=C1OCC\C1=C/NC1=CC=CC=C1 ChemAxon Molecular Formula C11H11NO2 ChemAxon InChI InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+ ChemAxon InChIKey InChIKey=BKXNPYSVWOVZGX-CMDGGOBGSA-N ChemAxon Polar Surface Area (PSA) 38.33 ChemAxon Refractivity 54.65 ChemAxon Polarizability 19.94 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 15.65 ChemAxon pKa (strongest basic) -0.84 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 44585557 PubChem Substance 99443788 ChemSpider 22376444 PDB A51 BE0001120 Heat shock protein HSP 90-alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Heat shock protein HSP 90-alpha Posttranslational modification, protein turnover, chaperones Molecular chaperone. Has ATPase activity HSP90AA1 14q32.33 Cytoplasm. Melanosome. Note=Identified by mass spectrometry in melanosome fractions from stage I to None 4.66 84661.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5253 GenAtlas HSP90AA1 GeneCards HSP90AA1 GenBank Gene Database X15183 GenBank Protein Database 32488 UniProtKB P07900 UniProt Accession HS90A_HUMAN HSP 86 Renal carcinoma antigen NY- REN-38 >Heat shock protein HSP 90-alpha MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFME ALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPM GRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKED KEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKTKPIWTRN PDDITNEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENRKKKNN IKLYVRRVFIMDNCEELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNLVKKC LELFTELAEDKENYKKFYEQFSKNIKLGIHEDSQNRKKLSELLRYYTSASGDEMVSLKDY CTRMKENQKHIYYITGETKDQVANSAFVERLRKHGLEVIYMIEPIDEYCVQQLKEFEGKT LVSVTKEGLELPEDEEEKKKQEEKKTKFENLCKIMKDILEKKVEKVVVSNRLVTSPCCIV TSTYGWTANMERIMKAQALRDNSTMGYMAAKKHLEINPDHSIIETLRQKAEADKNDKSVK DLVILLYETALLSSGFSLEDPQTHANRIYRMIKLGLGIDEDDPTADDTSAAVTEEMPPLE GDDDTSRMEEVD >2199 bp ATGCCTGAGGAAACCCAGACCCAAGACCAACCGATGGAGGAGGAGGAGGTTGAGACGTTC GCCTTTCAGGCAGAAATTGCCCAGTTGATGTCATTGATCATCAATACTTTCTACTCGAAC AAAGAGATCTTTCTGAGAGAGCTCATTTCAAATTCATCAGATGCATTGGACAAAATCCGG TATGAAACTTTGACAGATCCCAGTAAATTAGACTCTGGGAAAGAGCTGCATATTAACCTT ATACCGAACAAACAAGATCGAACTCTCACTATTGTGGATACTGGAATTGGAATGACCAAG GCTGACTTGATCAATAACCTTGGTACTATCGCCAAGTCTGGGACCAAAGCGTTCATGGAA GCTTTGCAGGCTGGTGCAGATATCTCTATGATTGGCCAGTTCGGTGTTGGTTTTTATTCT GCTTATTTGGTTGCTGAGAAAGTAACTGTGATCACCAAACATAACGATGATGAGCAGTAC GCTTGGGAGTCCTCAGCAGGGGGATCATTCACAGTGAGGACAGACACAGGTGAACCTATG GGTCGTGGAACAAAAGTTATCCTACACCTGAAAGAAGACCAAACTGAGTACTTGGAGGAA CGAAGAATAAAGGAGATTGTGAAGAAACATTCTCAGTTTATTGGATATCCCATTACTCTT TTTGTGGAGAAGGAACGTGATAAAGAAGTAAGCGATGATGAGGCTGAAGAAAAGGAAGAC AAAGAAGAAGAAAAAGAAAAAGAAGAGAAAGAGTCGGAAGACAAACCTGAAATTGAAGAT GTTGGTTCTGATGAGGAAGAAGAAAAGAAGGATGGTGACAAGAAGAAGAAGAAGAAGATT AAGGAAAAGTACATCGATCAAGAAGAGCTCAACAAAACAAAGCCCATCTGGACCAGAAAT CCCGACGATATTACTAATGAGGAGTACGGAGAATTCTATAAGAGCTTGACCAATGACTGG GAAGATCACTTGGCAGTGAAGCATTTTTCAGTTGAAGGACAGTTGGAATTCAGAGCCCTT CTATTTGTCCCACGACGTGCTCCTTTTGATCTGTTTGAAAACAGAAAGAAAAAGAACAAT ATCAAATTGTATGTACGCAGAGTTTTCATCATGGATAACTGTGAGGAGCTAATCCCTGAA TATCTGAACTTCATTAGAGGGGTGGTAGACTCGGAGGATCTCCCTCTAAACATATCCCGT GAGATGTTGCAACAAAGCAAAATTTTGAAAGTTATCAGGAAGAATTTGGTCAAAAAATGC TTAGAACTCTTTACTGAACTGGCGGAAGATAAAGAGAACTACAAGAAATTCTATGAGCAG TTCTCTAAAAACATAAAGCTTGGAATACACGAAGACTCTCAAAATCGGAAGAAGCTTTCA GAGCTGTTAAGGTACTACACATCTGCCTCTGGTGATGAGATGGTTTCTCTCAAGGACTAC TGCACCAGAATGAAGGAGAACCAGAAACATATCTATTATATCACAGGTGAGACCAAGGAC CAGGTAGCTAACTCAGCCTTTGTGGAACGTCTTCGGAAACATGGCTTAGAAGTGATCTAT ATGATTGAGCCCATTGATGAGTACTGTGTCCAACAGCTGAAGGAATTTGAGGGGAAGACT TTAGTGTCAGTCACCAAAGAAGGCCTGGAACTTCCAGAGGATGAAGAAGAGAAAAAGAAG CAGGAAGAGAAAAAAACAAAGTTTGAGAACCTCTGCAAAATCATGAAAGACATATTGGAG AAAAAAGTTGAAAAGGTGGTTGTGTCAAACCGATTGGTGACATCTCCATGCTGTATTGTC ACAAGCACATATGGCTGGACAGCAAACATGGAGAGAATCATGAAAGCTCAAGCCCTAAGA GACAACTCAACAATGGGTTACATGGCAGCAAAGAAACACCTGGAGATAAACCCTGACCAT TCCATTATTGAGACCTTAAGGCAAAAGGCAGAGGCTGATAAGAACGACAAGTCTGTGAAG GATCTGGTCATCTTGCTTTATGAAACTGCGCTCCTGTCTTCTGGCTTCAGTCTGGAAGAT CCCCAGACACATGCTAACAGGATCTACAGGATGATCAAACTTGGTCTGGGTATTGATGAA GATGACCCTACTGCTGATGATACCAGTGCTGCTGTAACTGAAGAAATGCCACCCCTTGAA GGAGATGACGACACATCACGCATGGAAGAAGTAGACTAA PF02518 HATPase_c PF00183 HSP90 function protein binding function ATP binding function binding function unfolded protein binding function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding process protein metabolism process cellular protein metabolism process protein folding process physiological process process metabolism process macromolecule metabolism "
drug:(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE	" experimental This compound belongs to the indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indoles Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indoles Benzene and Substituted Derivatives N-methylpyrroles Acryloyl Compounds Enones Enolates Polyamines n-methylpyrrole benzene substituted pyrrole n-substituted pyrrole acryloyl-group pyrrole enone ketone polyamine enolate organonitrogen compound carbonyl group amine logP 2.43 ALOGPS logS -3.1 ALOGPS Water Solubility 1.42e-01 g/l ALOGPS logP 2.79 ChemAxon IUPAC Name (3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one ChemAxon Traditional IUPAC Name (3E)-4-(1-methylindol-3-yl)but-3-en-2-one ChemAxon Molecular Weight 199.2484 ChemAxon Monoisotopic Weight 199.099714043 ChemAxon SMILES CN1C=C(\C=C\C(C)=O)C2=CC=CC=C12 ChemAxon Molecular Formula C13H13NO ChemAxon InChI InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+ ChemAxon InChIKey InChIKey=HCYQBFAGILCNRB-BQYQJAHWSA-N ChemAxon Polar Surface Area (PSA) 22 ChemAxon Refractivity 62.59 ChemAxon Polarizability 22.86 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 19.67 ChemAxon pKa (strongest basic) -5.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 736407 PubChem Substance 99444657 ChemSpider 643531 PDB MIB BE0002683 Histone acetyltransferase KAT2B Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histone acetyltransferase KAT2B Involved in N-acetyltransferase activity Functions as a histone acetyltransferase (HAT) to promote transcriptional activation. Has significant histone acetyltransferase activity with core histones (H3 and H4), and also with nucleosome core particles. Inhibits cell-cycle progression and counteracts the mitogenic activity of the adenoviral oncoprotein E1A. In case of HIV-1 infection, it is recruited by the viral protein Tat. Regulates Tat's transactivating activity and may help inducing chromatin remodeling of proviral genes KAT2B 3p24 Nucleus (By similarity) None 9.37 93014.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8638 GenAtlas PCAF GenBank Gene Database U57317 UniProtKB Q92831 UniProt Accession KAT2B_HUMAN EC 2.3.1.48 Histone acetylase PCAF P/CAF P300/CBP-associated factor >Histone acetyltransferase PCAF MSEAGGAGPGGCGAGAGAGAGPGALPPQPAALPPAPPQGSPCAAAAGGSGACGPATAVAA AGTAEGPGGGGSARIAVKKAQLRSAPRAKKLEKLGVYSACKAEESCKCNGWKNPNPSPTP PRADLQQIIVSLTESCRSCSHALAAHVSHLENVSEEEMNRLLGIVLDVEYLFTCVHKEED ADTKQVYFYLFKLLRKSILQRGKPVVEGSLEKKPPFEKPSIEQGVNNFVQYKFSHLPAKE RQTIVELAKMFLNRINYWHLEAPSQRRLRSPNDDISGYKENYTRWLCYCNVPQFCDSLPR YETTQVFGRTLLRSVFTVMRRQLLEQARQEKDKLPLEKRTLILTHFPKFLSMLEEEVYSQ NSPIWDQDFLSASSRTSQLGIQTVINPPPVAGTISYNSTSSSLEQPNAGSSSPACKASSG LEANPGEKRKMTDSHVLEEAKKPRVMGDIPMELINEVMSTITDPAAMLGPETNFLSAHSA RDEAARLEERRGVIEFHVVGNSLNQKPNKKILMWLVGLQNVFSHQLPRMPKEYITRLVFD PKHKTLALIKDGRVIGGICFRMFPSQGFTEIVFCAVTSNEQVKGYGTHLMNHLKEYHIKH DILNFLTYADEYAIGYFKKQGFSKEIKIPKTKYVGYIKDYEGATLMGCELNPRIPYTEFS VIIKKQKEIIKKLIERKQAQIRKVYPGLSCFKDGVRQIPIESIPGIRETGWKPSGKEKSK EPRDPDQLYSTLKSILQQVKSHQSAWPFMEPVKRTEAPGYYEVIRFPMDLKTMSERLKNR YYVSKKLFMADLQRVFTNCKEYNPPESEYYKCANILEKFFFSKIKEAGLIDK >2499 bp ATGTCCGAGGCTGGCGGGGCCGGGCCGGGCGGCTGCGGGGCAGGAGCCGGGGCAGGGGCC GGGCCCGGGGCGCTGCCCCCGCAGCCTGCGGCGCTTCCGCCCGCGCCCCCGCAGGGCTCC CCCTGCGCCGCTGCCGCCGGGGGCTCGGGCGCCTGCGGTCCGGCGACGGCAGTGGCTGCA GCGGGCACGGCCGAAGGACCGGGAGGCGGTGGCTCGGCCCGAATCGCCGTGAAGAAAGCG CAACTACGCTCCGCTCCGCGGGCCAAGAAACTGGAGAAACTCGGAGTGTACTCCGCCTGC AAGGCCGAGGAGTCTTGTAAATGTAATGGCTGGAAAAACCCTAACCCCTCACCCACTCCC CCCAGAGCCGACCTGCAGCAAATAATTGTCAGTCTAACAGAATCCTGTCGGAGTTGTAGC CATGCCCTAGCTGCTCATGTTTCCCACCTGGAGAATGTGTCAGAGGAAGAAATGAACAGA CTCCTGGGAATAGTATTGGATGTGGAATATCTCTTTACCTGTGTCCACAAGGAAGAAGAT GCAGATACCAAACAAGTTTATTTCTATCTATTTAAGCTCTTGAGAAAGTCTATTTTACAA AGAGGAAAACCTGTGGTTGAAGGCTCTTTGGAAAAGAAACCCCCATTTGAAAAACCTAGC ATTGAACAGGGTGTGAATAACTTTGTGCAGTACAAATTTAGTCACCTGCCAGCAAAAGAA AGGCAAACAATAGTTGAGTTGGCAAAAATGTTCCTAAACCGCATCAACTATTGGCATCTG GAGGCACCATCTCAACGAAGACTGCGATCTCCCAATGATGATATTTCTGGATACAAAGAG AACTACACAAGGTGGCTGTGTTACTGCAACGTGCCACAGTTCTGCGACAGTCTACCTCGG TACGAAACCACACAGGTGTTTGGGAGAACATTGCTTCGCTCGGTCTTCACTGTTATGAGG CGACAACTCCTGGAACAAGCAAGACAGGAAAAAGATAAACTGCCTCTTGAAAAACGAACT CTAATCCTCACTCATTTCCCAAAATTTCTGTCCATGCTAGAAGAAGAAGTATATAGTCAA AACTCTCCCATCTGGGATCAGGATTTTCTCTCAGCCTCTTCCAGAACCAGCCAGCTAGGC ATCCAAACAGTTATCAATCCACCTCCTGTGGCTGGGACAATTTCATACAATTCAACCTCA TCTTCCCTTGAGCAGCCAAACGCAGGGAGCAGCAGTCCTGCCTGCAAAGCCTCTTCTGGA CTTGAGGCAAACCCAGGAGAAAAGAGGAAAATGACTGATTCTCATGTTCTGGAGGAGGCC AAGAAACCCCGAGTTATGGGGGATATTCCGATGGAATTAATCAACGAGGTTATGTCTACC ATCACGGACCCTGCAGCAATGCTTGGACCAGAGACCAATTTTCTGTCAGCACACTCGGCC AGGGATGAGGCGGCAAGGTTGGAAGAGCGCAGGGGTGTAATTGAATTTCACGTGGTTGGC AATTCCCTCAACCAGAAACCAAACAAGAAGATCCTGATGTGGCTGGTTGGCCTACAGAAC GTTTTCTCCCACCAGCTGCCCCGAATGCCAAAAGAATACATCACACGGCTCGTCTTTGAC CCGAAACACAAAACCCTTGCTTTAATTAAAGATGGCCGTGTTATTGGTGGTATCTGTTTC CGTATGTTCCCATCTCAAGGATTCACAGAGATTGTCTTCTGTGCTGTAACCTCAAATGAG CAAGTCAAGGGCTATGGAACACACCTGATGAATCATTTGAAAGAATATCACATAAAGCAT GACATCCTGAACTTCCTCACATATGCAGATGAATATGCAATTGGATACTTTAAGAAACAG GGTTTCTCCAAAGAAATTAAAATACCTAAAACCAAATATGTTGGCTATATCAAGGATTAT GAAGGAGCCACTTTAATGGGATGTGAGCTAAATCCACGGATCCCGTACACAGAATTTTCT GTCATCATTAAAAAGCAGAAGGAGATAATTAAAAAACTGATTGAAAGAAAACAGGCACAA ATTCGAAAAGTTTACCCTGGACTTTCATGTTTTAAAGATGGAGTTCGACAGATTCCTATA GAAAGCATTCCTGGAATTAGAGAGACAGGCTGGAAACCGAGTGGAAAAGAGAAAAGTAAA GAGCCCAGAGACCCTGACCAGCTTTACAGCACGCTCAAGAGCATCCTCCAGCAGGTGAAG AGCCATCAAAGCGCTTGGCCCTTCATGGAACCTGTGAAGAGAACAGAAGCTCCAGGATAT TATGAAGTTATAAGGTTCCCCATGGATCTGAAAACCATGAGTGAACGCCTCAAGAATAGG TACTACGTGTCTAAGAAATTATTCATGGCAGACTTACAGCGAGTCTTTACCAATTGCAAA GAGTACAACGCCGCTGAGAGTGAATACTACAAATGTGCCAATATCCTGGAGAAATTCTTC TTCAGTAAAATTAAGGAAGCTGGATTAATTGACAAGTGA PF00583 Acetyltransf_1 PF00439 Bromodomain PF06466 PCAF_N function catalytic activity function transferase activity function acetyltransferase activity function transferase activity, transferring acyl groups function transferase activity, transferring groups other than amino-acyl groups function acyltransferase activity function N-acetyltransferase activity "
drug:(3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID	" experimental This compound belongs to the hydroxycinnamic acids and derivatives. These are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Hydroxycinnamic Acids and Derivatives Organic Compounds Phenylpropanoids and Polyketides Cinnamic Acids and Derivatives Hydroxycinnamic Acids and Derivatives Styrenes Phenols and Derivatives Alpha Keto-Acids and Derivatives Enones Acryloyl Compounds Enolates Enols Carboxylic Acids Polyamines Keto Acids and Derivatives styrene phenol derivative benzene alpha-keto acid keto acid enone acryloyl-group ketone carboxylic acid derivative carboxylic acid enol enolate polyamine carbonyl group logP 1.86 ALOGPS logS -2.5 ALOGPS Water Solubility 6.23e-01 g/l ALOGPS logP 2.12 ChemAxon IUPAC Name (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid ChemAxon Traditional IUPAC Name 2-hydroxybenzalpyruvate ChemAxon Molecular Weight 192.1681 ChemAxon Monoisotopic Weight 192.042258744 ChemAxon SMILES OC(=O)C(=O)\C=C\C1=CC=CC=C1O ChemAxon Molecular Formula C10H8O4 ChemAxon InChI InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+ ChemAxon InChIKey InChIKey=HMXOGGUFCBUALL-AATRIKPKSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 50.39 ChemAxon Polarizability 18.48 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.93 ChemAxon pKa (strongest basic) -6.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 59354 PubChem Compound 5280911 PubChem Substance 99445107 ChemSpider 4444428 PDB TOH BE0003759 2-hydroxychromene-2-carboxylate isomerase Pseudomonas putida # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 2-hydroxychromene-2-carboxylate isomerase Involved in isomerase activity Catalyzes the isomerization of 2-hydroxychromene-2- carboxylate (HCCA) to trans-O-hydroxybenzylidenepyruvate (THBPA). The reaction is reversible nahD None 5.3 23061.0 Pseudomonas putida GeneCards nahD GenBank Gene Database U09057 GenBank Protein Database 483791 UniProtKB Q51948 UniProt Accession NAHD_PSEPU HCCA isomerase >2-hydroxychromene-2-carboxylate isomerase MIVDFYFDFLSPFSYLANQRLSKLAQDYGLTIRYNAIDLARVKIAIGNVGPSNRDLKVKL DYLKVDLQRWAQLYGIPLVFPANYNSRRMNIGFYYSGAEAQAAAYVNVVFNAVWGEGIAP DLESLPALVSEKLGWDRSAFEHFLSSNAATERYDEQTHAAIERKVFGVPTMFLGDEMWWG NDRLFMLESAMGRLCRQNADLSS >996 bp ATGTTGAATAAAGTTATTAAAACCACGCGTCTTACCGCTGAAGATATCAACGGTGCCTGG ACTATAATGCCCACACCGTCGACGCCTGATGCTTCTGATTGGCGCAGCACTAACACTGTG GACTTAGACGAGACTGCCCGCATAGTTGAAGAGCTGATTGCAGCTGGTGTCAACGGTATT TTAAGTATGGGTACTTTTGGTGAGTGCGCCACGTTGACCTGGGAGGAGAAACGTGATTAT GTTTCGACGGTTGTCGAGACCATTCGTGGTCGTGTGCCTTATTTCTGTGGCACGACGGCC CTGAATACCCGAGAAGTCATCCGCCAGACCCGAGAGCTTATCGATATTGGCGCTAACGGC ACCATGCTAGGCGTGCCGATGTGGGTGAAGATGGACCTGCCCACAGCGGTCCAGTTCTAT CGTGATGTTGCAGGCGCGGTACCGGAGGCTGCCATTGCGATTTACGCCAACCCCGAAGCA TTCAAATTCGACTTCCCTCGCCCATTTTGGGCAGAGATGTCCAAAATTCCTCAGGTAGTG ACTGCCAAGTATCTAGGCATCGGAATGCTTGACTTGGACCTGAAATTGGCGCCTAACATC CGCTTCCTTCCACACGAGGACGACTATTACGCGGCCGCACGCATCAATCCCGAGCGCATA ACCGCGTTCTGGTCAAGCGGGGCCATGTGCGGCCCGGCTACCGCTATCATGTTGCGTGAT GAAGTGGAGCGGGCCAAGAGTACCGGTGACTGGATCAAGGCCAAAGCCATCTCCGATGAT ATGCGTGCAGCCGATTCGACATTGTTTCCGCGTGGCGACTTTTCGGAGTTCTCGAAGTAT AACATCGGGCTTGAAAAGGCACGGATGGACGCGGCTGGTTGGCTCAAGGCTGGTCCCTGC CGTCCTCCCTACAATCTTGTTCCAGAAGATTACCTCGTTGGTGCACAGAAATCAGGCAAG GCGTGGGCCGCGCTGCACGCTAAATACAGTAAATAA PF01323 DSBA component periplasmic space (sensu Gram-negative Bacteria) component cell component periplasmic space function catalytic activity function oxidoreductase activity function disulfide oxidoreductase activity function protein disulfide oxidoreductase activity "
drug:(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime	" experimental This compound belongs to the benzo-1,3-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,3-dioxane ring. Benzo-1,3-dioxanes Organic Compounds Heterocyclic Compounds Benzodioxanes Benzo-1,3-dioxanes Benzo-m-dioxins Indoles and Derivatives Fluorobenzenes Alkyl Aryl Ethers Aryl Fluorides Tertiary Carboxylic Acid Amides Oximes Tertiary Amines Acetals Carboxylic Acids Polyamines Dialkyl Ethers Organofluorides alkyl aryl ether fluorobenzene aryl fluoride benzene aryl halide tertiary carboxylic acid amide carboxamide group tertiary amine oxime acetal polyamine ether dialkyl ether carboxylic acid carboxylic acid derivative organohalogen organofluoride amine organonitrogen compound logP 1.62 ALOGPS logS -3.9 ALOGPS Water Solubility 4.46e-02 g/l ALOGPS logP 2.49 ChemAxon IUPAC Name (3E)-5-fluoro-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one ChemAxon Traditional IUPAC Name (3E)-5-fluoro-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)indol-2-one ChemAxon Molecular Weight 346.285 ChemAxon Monoisotopic Weight 346.076513292 ChemAxon SMILES O\N=C1\C(=O)N(CC2=C3OCOCC3=CC(F)=C2)C2=CC=C(F)C=C12 ChemAxon Molecular Formula C17H12F2N2O4 ChemAxon InChI InChI=1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,23H,6-8H2/b20-15+ ChemAxon InChIKey InChIKey=DXIHOIDYHQSQKJ-HMMYKYKNSA-N ChemAxon Polar Surface Area (PSA) 71.36 ChemAxon Refractivity 83.33 ChemAxon Polarizability 31.01 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 5.64 ChemAxon pKa (strongest basic) -3.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937116 PubChem Substance 99444482 PDB J72 BE0001097 Mitogen-activated protein kinase 10 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Mitogen-activated protein kinase 10 Involved in MAP kinase activity Responds to activation by environmental stress and pro- inflammatory cytokines by phosphorylating a number of transcription factors, primarily components of AP-1 such as c-Jun and ATF2 and thus regulates AP-1 transcriptional activity. Required for stress-induced neuronal apoptosis and the pathogenesis of glutamate excitotoxicity MAPK10 4q22.1-q23 Cytoplasm None 6.78 52586.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6872 GenAtlas MAPK10 GeneCards MAPK10 GenBank Gene Database U07620 GenBank Protein Database 468151 UniProtKB P53779 UniProt Accession MK10_HUMAN c-Jun N-terminal kinase 3 EC 2.7.11.24 MAP kinase p49 3F12 Stress-activated protein kinase JNK3 >Mitogen-activated protein kinase 10 MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTV LKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNH KNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHL HSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGY KENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVEN RPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYIN VWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMNSEEKTKNGVVKGQPSPSGAA VNSSESLPPSSSVNDISSMSTDQTLASDTDSSLEASAGPLGCCR >1395 bp ATGAGCCTCCATTTCTTATACTACTGCAGTGAACCAACATTGGATGTGAAAATTGCCTTT TGTCAGGGATTCGATAAACAAGTGGATGTGTCATATATTGCCAAACATTACAACATGAGC AAAAGCAAAGTTGACAACCAGTTCTACAGTGTGGAAGTGGGAGACTCAACCTTCACAGTT CTCAAGCGCTACCAGAATCTAAAGCCTATTGGCTCTGGGGCTCAGGGCATAGTTTGTGCC GCGTATGATGCTGTCCTTGACAGAAATGTGGCCATTAAGAAGCTCAGCAGACCCTTTCAG AACCAAACACATGCCAAGAGAGCGTACCGGGAGCTGGTCCTCATGAAGTGTGTGAACCAT AAAAACATTATTAGTTTATTAAATGTCTTCACACCCCAGAAAACGCTGGAGGAGTTCCAA GATGTTTACTTAGTAATGGAACTGATGGATGCCAACTTATGTCAAGTGATTCAGATGGAA TTAGACCATGAGCGAATGTCTTACCTGCTGTACCAAATGTTGTGTGGCATTAAGCACCTC CATTCTGCTGGAATTATTCACAGGGATTTAAAACCAAGTAACATTGTAGTCAAGTCTGAT TGCACATTGAAAATCCTGGACTTTGGACTGGCCAGGACAGCAGGCACAAGCTTCATGATG ACTCCATATGTGGTGACACGTTATTACAGAGCCCCTGAGGTCATCCTGGGGATGGGCTAC AAGGAGAACGTGGATATATGGTCTGTGGGATGCATTATGGGAGAAATGGTTCGCCACAAA ATCCTCTTTCCAGGAAGGGACTATATTGACCAGTGGAATAAGGTAATTGAACAACTAGGA ACACCATGTCCAGAATTCATGAAGAAATTGCAACCCACAGTAAGAAACTATGTGGAGAAT CGGCCCAAGTATGCGGGACTCACCTTCCCCAAACTCTTCCCAGATTCCCTCTTCCCAGCG GACTCCGAGCACAATAAACTCAAAGCCAGCCAAGCCAGGGACTTGTTGTCAAAGATGCTA GTGATTGACCCAGCAAAAAGAATATCAGTGGACGACGCCTTACAGCATCCCTACATCAAC GTCTGGTATGACCCAGCCGAAGTGGAGGCGCCTCCACCTCAGATATATGACAAGCAGTTG GATGAAAGAGAACACACAATTGAAGAATGGAAAGAACTTATCTACAAGGAAGTAATGAAT TCAGAAGAAAAGACTAAAAATGGTGTAGTAAAAGGACAGCCTTCTCCTTCAGGTGCAGCA GTGAACAGCAGTGAGAGTCTCCCTCCATCCTCGTCTGTCAATGACATCTCCTCCATGTCC ACCGACCAGACCCTGGCATCTGACACTGACAGCAGCCTGGAAGCCTCGGCAGGACCCCTG GGTTGTTGCAGGTGA PF00069 Pkinase function protein serine/threonine kinase activity function receptor signaling protein serine/threonine kinase activity function nucleotide binding function MAP kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE	" experimental This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Isoquinolines and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Benzenesulfonamides Thiomorpholines 1,4-Thiazines Sulfonamides Sulfonyls Dialkylamines Polyamines Thioethers Alkyl Fluorides Organofluorides para-thiazine benzene 1,4-thiazinane sulfonyl sulfonamide sulfonic acid derivative secondary amine polyamine secondary aliphatic amine thioether organofluoride amine organohalogen alkyl halide alkyl fluoride organonitrogen compound logP 1.1 ALOGPS logS -3 ALOGPS Water Solubility 3.61e-01 g/l ALOGPS logP 1.25 ChemAxon IUPAC Name (3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline ChemAxon Traditional IUPAC Name (3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline ChemAxon Molecular Weight 330.441 ChemAxon Monoisotopic Weight 330.087197447 ChemAxon SMILES [H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)N1CCSCC1 ChemAxon Molecular Formula C14H19FN2O2S2 ChemAxon InChI InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1 ChemAxon InChIKey InChIKey=SBUKSNPHYWXCDG-CYBMUJFWSA-N ChemAxon Polar Surface Area (PSA) 49.41 ChemAxon Refractivity 84.2 ChemAxon Polarizability 33.25 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 7.21 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11485425 PubChem Substance 99444210 ChemSpider 9660244 PDB F21 BE0000865 Phenylethanolamine N-methyltransferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phenylethanolamine N-methyltransferase Involved in methyltransferase activity Converts noradrenaline to adrenaline PNMT 17q21-q22 None 5.96 30855.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9160 GenAtlas PNMT GeneCards PNMT GenBank Gene Database J03727 GenBank Protein Database 190142 UniProtKB P11086 UniProt Accession PNMT_HUMAN EC 2.1.1.28 Noradrenaline N-methyltransferase PNMTase >Phenylethanolamine N-methyltransferase MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRC LAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGA FNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVS AFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVR EALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL >849 bp ATGAGCGGCGCAGACCGTAGCCCCAATGCGGGCGCAGCCCCTGACTCGGCCCCGGGCCAG GCGGCGGTGGCTTCGGCCTACCAGCGCTTCGAGCCGCGCGCCTACCTCCGCAACAACTAC GCGCCCCCTCGCGGGGACCTGTGCAACCCGAACGGCGTCGGGCCGTGGAAGCTGCGCTGC TTGGCGCAGACCTTCGCCACCGGTGAAGTGTCCGGACGCACCCTCATCGACATTGGTTCA GGCCCCACCGTGTACCAGCTGCTCAGTGCCTGCAGCCACTTTGAGGACATCACCATGACA GATTTCCTGGAGGTCAACCGCCAGGAGCTGGGGCGCTGGCTGCAGGAGGAGCCGGGGGCC TTCAACTGGAGCATGTACAGCCAACATGCCTGCCTCATTGAGGGCAAGGGGGAATGCTGG CAGGATAAGGAGCGCCAGCTGCGAGCCAGGGTGAAACGGGTCCTGCCCATCGACGTGCAC CAGCCCCAGCCCCTGGGTGCTGGGAGCCCAGCTCCCCTGCCTGCTGACGCCCTGGTCTCT GCCTTCTGCTTGGAGGCTGTGAGCCCAGATCTTGCCAGCTTTCAGCGGGCCCTGGACCAC ATCACCACGCTGCTGAGGCCTGGGGGGCACCTCCTCCTCATCGGGGCCCTGGAGGAGTCG TGGTACCTGGCTGGGGAGGCCAGGCTGACGGTGGTGCCAGTGTCTGAGGAGGAGGTGAGG GAGGCCCTGGTGCGTAGTGGCTACAAGGTCCGGGACCTCCGCACCTATATCATGCCTGCC CACCTTCAGACAGGCGTAGATGATGTCAAGGGCGTCTTCTTCGCCTGGGCTCAGAAGGTT GGGCTGTGA PF01234 NNMT_PNMT_TEMT function transferase activity, transferring one-carbon groups function methyltransferase activity function catalytic activity function transferase activity "
drug:(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE	" experimental This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Isoquinolines and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Benzenesulfonamides Sulfonamides Sulfonyls Polyamines Dialkylamines Organofluorides Alkyl Fluorides benzene sulfonyl sulfonic acid derivative sulfonamide secondary amine secondary aliphatic amine polyamine organonitrogen compound amine organofluoride organohalogen alkyl halide alkyl fluoride logP 1.02 ALOGPS logS -3.2 ALOGPS Water Solubility 2.03e-01 g/l ALOGPS logP 1.69 ChemAxon IUPAC Name (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide ChemAxon Traditional IUPAC Name (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide ChemAxon Molecular Weight 340.337 ChemAxon Monoisotopic Weight 340.086861276 ChemAxon SMILES [H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)NCCC(F)(F)F ChemAxon Molecular Formula C13H16F4N2O2S ChemAxon InChI InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1 ChemAxon InChIKey InChIKey=BBUDQLKRZPRPFD-LLVKDONJSA-N ChemAxon Polar Surface Area (PSA) 58.2 ChemAxon Refractivity 73.84 ChemAxon Polarizability 29.7 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.69 ChemAxon pKa (strongest basic) 7.21 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11349402 PubChem Substance 99444269 ChemSpider 9524339 PDB FTS BE0000865 Phenylethanolamine N-methyltransferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phenylethanolamine N-methyltransferase Involved in methyltransferase activity Converts noradrenaline to adrenaline PNMT 17q21-q22 None 5.96 30855.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9160 GenAtlas PNMT GeneCards PNMT GenBank Gene Database J03727 GenBank Protein Database 190142 UniProtKB P11086 UniProt Accession PNMT_HUMAN EC 2.1.1.28 Noradrenaline N-methyltransferase PNMTase >Phenylethanolamine N-methyltransferase MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRC LAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGA FNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVS AFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVR EALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL >849 bp ATGAGCGGCGCAGACCGTAGCCCCAATGCGGGCGCAGCCCCTGACTCGGCCCCGGGCCAG GCGGCGGTGGCTTCGGCCTACCAGCGCTTCGAGCCGCGCGCCTACCTCCGCAACAACTAC GCGCCCCCTCGCGGGGACCTGTGCAACCCGAACGGCGTCGGGCCGTGGAAGCTGCGCTGC TTGGCGCAGACCTTCGCCACCGGTGAAGTGTCCGGACGCACCCTCATCGACATTGGTTCA GGCCCCACCGTGTACCAGCTGCTCAGTGCCTGCAGCCACTTTGAGGACATCACCATGACA GATTTCCTGGAGGTCAACCGCCAGGAGCTGGGGCGCTGGCTGCAGGAGGAGCCGGGGGCC TTCAACTGGAGCATGTACAGCCAACATGCCTGCCTCATTGAGGGCAAGGGGGAATGCTGG CAGGATAAGGAGCGCCAGCTGCGAGCCAGGGTGAAACGGGTCCTGCCCATCGACGTGCAC CAGCCCCAGCCCCTGGGTGCTGGGAGCCCAGCTCCCCTGCCTGCTGACGCCCTGGTCTCT GCCTTCTGCTTGGAGGCTGTGAGCCCAGATCTTGCCAGCTTTCAGCGGGCCCTGGACCAC ATCACCACGCTGCTGAGGCCTGGGGGGCACCTCCTCCTCATCGGGGCCCTGGAGGAGTCG TGGTACCTGGCTGGGGAGGCCAGGCTGACGGTGGTGCCAGTGTCTGAGGAGGAGGTGAGG GAGGCCCTGGTGCGTAGTGGCTACAAGGTCCGGGACCTCCGCACCTATATCATGCCTGCC CACCTTCAGACAGGCGTAGATGATGTCAAGGGCGTCTTCTTCGCCTGGGCTCAGAAGGTT GGGCTGTGA PF01234 NNMT_PNMT_TEMT function transferase activity, transferring one-carbon groups function methyltransferase activity function catalytic activity function transferase activity "
drug:(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one	" experimental This compound belongs to the thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thienodiazepines Organic Compounds Heterocyclic Compounds Thienodiazepines Benzothiophenes Anisoles Alkyl Aryl Ethers 1,4-Diazepines Thiophenes Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Secondary Amines Monoalkylamines phenol ether anisole alkyl aryl ether para-diazepine benzene thiophene secondary carboxylic acid amide carboxamide group ether secondary amine polyamine carboxylic acid derivative carboxylic acid primary amine amine primary aliphatic amine organonitrogen compound logP 1.01 ALOGPS logS -3.7 ALOGPS Water Solubility 5.10e-02 g/l ALOGPS logP 1.11 ChemAxon IUPAC Name (12R)-12-(aminomethyl)-4-methoxy-8-thia-11,14-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2,4,6-tetraen-10-one ChemAxon Traditional IUPAC Name (12R)-12-(aminomethyl)-4-methoxy-8-thia-11,14-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2,4,6-tetraen-10-one ChemAxon Molecular Weight 277.342 ChemAxon Monoisotopic Weight 277.088497429 ChemAxon SMILES [H][C@@]1(CN)CNC2=C(SC3=C2C=C(OC)C=C3)C(=O)N1 ChemAxon Molecular Formula C13H15N3O2S ChemAxon InChI InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1 ChemAxon InChIKey InChIKey=TXYKBKYDFZQOCB-SSDOTTSWSA-N ChemAxon Polar Surface Area (PSA) 76.38 ChemAxon Refractivity 75.47 ChemAxon Polarizability 28.67 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 15.86 ChemAxon pKa (strongest basic) 8.8 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 45273683 PubChem Substance 99443902 ChemSpider 24622977 PDB B98 BE0001373 MAP kinase-activated protein kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown MAP kinase-activated protein kinase 2 Involved in protein kinase activity Its physiological substrate seems to be the small heat shock protein (HSP27/HSP25). In vitro can phosphorylate glycogen synthase at 'Ser-7' and tyrosine hydroxylase (on 'Ser-19' and 'Ser-40'). This kinase phosphorylates Ser in the peptide sequence, Hyd-X-R-X(2)-S, where Hyd is a large hydrophobic residue. Mediates both ERK and p38 MAPK/MAPK14 dependent neutrophil responses. Participates in TNF alpha-stimulated exocytosis of secretory vesicles in neutrophils. Plays a role in phagocytosis-induced respiratory burst activity MAPKAPK2 1q32 None 8.92 45568.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6887 GenAtlas MAPKAPK2 GeneCards MAPKAPK2 GenBank Gene Database U12779 GenBank Protein Database 530090 UniProtKB P49137 UniProt Accession MAPK2_HUMAN EC 2.7.11.1 MAPK-activated protein kinase 2 MAPKAP kinase 2 MAPKAPK-2 MK2 >MAP kinase-activated protein kinase 2 MLSNSQGQSPPVPFPAPAPPPQPPTPALPHPPAQPPPPPPQQFPQFHVKSGLQIKKNAII DDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRI VDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSI NIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSHNSLTTPCYTPYYVAPEVLGPEKY DKSCDMWSLGVIMYILLCGYPPFYSNHGLAISPGMKTRIRMGQYEFPNPEWSEVSEEVKM LIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERWEDVKEEMTSAL ATMRVDYEQIKIKKIEDASNPLLLKRRKKARALEAAALAH >1113 bp ATGCTGTCCAACTCCCAGGGCCAGAGCCCGCCGGTGCCGTTCCCCGCCCCGGCCCCGCCG CCGCAGCCCCCCACCCCTGCCCTGCCGCACCCCCCGGCGCAGCCGCCGCCGCCGCCCCCG CAGCAGTTCCCGCAGTTCCACGTCAAGTCCGGCCTGCAGATCAAGAAGAACGCCATCATC GATGACTACAAGGTCACCAGCCAGGTCCTGGGGCTGGGCATCAACGGCAAAGTTTTGCAG ATCTTCAACAAGAGGACCCAGGAGAAATTCGCCCTCAAAATGCTTCAGGACTGCCCCAAG GCCCGCAGGGAGGTGGAGCTGCACTGGCGGGCCTCCCAGTGCCCGCACATCGTACGGATC GTGGATGTGTACGAGAATCTGTACGCAGGGAGGAAGTGCCTGCTGATTGTCATGGAATGT TTGGACGGTGGAGAACTCTTTAGCCGAATCCAGGATCGAGGAGACCAGGCATTCACAGAA AGAGAAGCATCCGAAATCATGAAGAGCATCGGTGAGGCCATCCAGTATCTGCATTCAATC AACATTGCCCATCGGGATGTCAAGCCTGAGAATCTCTTATACACCTCCAAAAGGCCCAAC GCCATCCTGAAACTCACTGACTTTGGCTTTGCCAAGGAAACCACCAGCCACAACTCTTTG ACCACTCCTTGTTATACACCGTACTATGTGGCTCCAGAAGTGCTGGGTCCAGAGAAGTAT GACAAGTCCTGTGACATGTGGTCCCTGGGTGTCATCATGTACATCCTGCTGTGTGGGTAT CCCCCCTTCTACTCCAACCACGGCCTTGCCATCTCTCCGGGCATGAAGACTCGCATCCGA ATGGGCCAGTATGAATTTCCCAACCCAGAATGGTCAGAAGTATCAGAGGAAGTGAAGATG CTCATTCGGAATCTGCTGAAAACAGAGCCCACCCAGAGAATGACCATCACCGAGTTTATG AACCACCCTTGGATCATGCAATCAACAAAGGTCCCTCAAACCCCACTGCACACCAGCCGG GTCCTGAAGGAGGACAAGGAGCGGTGGGAGGATGTCAAGGGGTGTCTTCATGACAAGAAC AGCGACCAGGCCACTTGGCTGACCAGGTTGTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(3R)-3-HYDROXYDODECANOIC ACID	" experimental This compound belongs to the hydroxy fatty acids. These are fatty acids in which the chain bears an hydroxyl group. Hydroxy Fatty Acids Organic Compounds Lipids Fatty Acids and Conjugates Hydroxy Fatty Acids Fatty Alcohols Beta Hydroxy Acids and Derivatives Secondary Alcohols Enolates Carboxylic Acids Polyamines fatty alcohol beta-hydroxy acid hydroxy acid secondary alcohol enolate carboxylic acid derivative carboxylic acid polyamine alcohol logP 3.63 ALOGPS logS -2.8 ALOGPS Water Solubility 3.45e-01 g/l ALOGPS logP 3.25 ChemAxon IUPAC Name (3R)-3-hydroxydodecanoic acid ChemAxon Traditional IUPAC Name (R)-β-OH lauric aci ChemAxon Molecular Weight 216.3172 ChemAxon Monoisotopic Weight 216.172544634 ChemAxon SMILES [H][C@@](O)(CCCCCCCCC)CC(O)=O ChemAxon Molecular Formula C12H24O3 ChemAxon InChI InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1 ChemAxon InChIKey InChIKey=MUCMKTPAZLSKTL-LLVKDONJSA-N ChemAxon Polar Surface Area (PSA) 57.53 ChemAxon Refractivity 60.2 ChemAxon Polarizability 26.59 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.67 ChemAxon pKa (strongest basic) -2.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 43197 PubChem Compound 5312804 PubChem Substance 99444401 ChemSpider 4472229 PDB HXD BE0004135 Peroxisomal acyl-coenzyme A oxidase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisomal acyl-coenzyme A oxidase 1 Lipid transport and metabolism Catalyzes the desaturation of very long chain acyl-CoAs to 2-trans-enoyl-CoAs ACOX1 17q24-q25|17q25.1 Peroxisome None 8.29 74423.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:119 GeneCards ACOX1 GenBank Gene Database U07866 GenBank Protein Database 495475 UniProtKB Q15067 UniProt Accession ACOX1_HUMAN AOX Palmitoyl-CoA oxidase SCOX Straight-chain acyl-CoA oxidase >Peroxisomal acyl-coenzyme A oxidase 1 MNPDLRRERDSASFNPELLTHILDGSPEKTRRRREIENMILNDPDFQHEDLNFLTRSQRY EVAVRKSAIMVKKMREFGIADPDEIMWFKKLHLVNFVEPVGLNYSMFIPTLLNQGTTAQK EKWLLSSKGLQIIGTYAQTEMGHGTHLRGLETTATYDPETQEFILNSPTVTSIKWWPGGL GKTSNHAIVLAQLITKGKCYGLHAFIVPIREIGTHKPLPGITVGDIGPKFGYDEIDNGYL KMDNHRIPRENMLMKYAQVKPDGTYVKPLSNKLTYGTMVFVRSFLVGEAARALSKACTIA IRYSAVRHQSEIKPGEPEPQILDFQTQQYKLFPLLATAYAFQFVGAYMKETYHRINEGIG QGDLSELPELHALTAGLKAFTSWTANTGIEACRMACGGHGYSHCSGLPNIYVNFTPSCTF EGENTVMMLQTARFLMKSYDQVHSGKLVCGMVSYLNDLPSQRIQPQQVAVWPTMVDINSP ESLTEAYKLRAARLVEIAAKNLQKEVIHRKSKEVAWNLTSVDLVRASEAHCHYVVVKLFS EKLLKIQDKAIQAVLRSLCLLYSLYGISQNAGDFLQGSIMTEPQITQVNQRVKELLTLIR SDAVALVDAFDFQDVTLGSVLGRYDGNVYENLFEWAKNSPLNKAEVHESYKHLKSLQSKL PF02770 Acyl-CoA_dh_M PF01756 ACOX component membrane-bound organelle component microbody component intracellular membrane-bound organelle component peroxisome component organelle function catalytic activity function nucleotide binding function oxidoreductase activity function oxidoreductase activity, acting on the CH-CH group of donors function oxidoreductase activity, acting on the CH-CH group of donors, oxygen as acceptor function purine nucleotide binding function acyl-CoA dehydrogenase activity function adenyl nucleotide binding function acyl-CoA oxidase activity function binding function FAD binding process metabolism process cellular metabolism process organic acid metabolism process carboxylic acid metabolism process generation of precursor metabolites and energy process fatty acid metabolism process electron transport process fatty acid oxidation process physiological process process fatty acid beta-oxidation "
drug:(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine	" experimental This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Isoquinolines and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Phenol Ethers Alkyl Aryl Ethers Thiophenes Dialkylamines Carboxamidines Polyamines phenol ether alkyl aryl ether benzene thiophene polyamine secondary amine secondary aliphatic amine amidine ether carboxylic acid amidine amine organonitrogen compound logP 1.77 ALOGPS logS -4.2 ALOGPS Water Solubility 1.86e-02 g/l ALOGPS logP 2 ChemAxon IUPAC Name (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine ChemAxon Traditional IUPAC Name (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2H,3H-thieno[2,3-f][1,4]oxazepin-5-amine ChemAxon Molecular Weight 329.417 ChemAxon Monoisotopic Weight 329.119797557 ChemAxon SMILES [H][C@@]1(COC2=CC=C3CCNCC3=C2)COC2=C(SC=C2)C(N)=N1 ChemAxon Molecular Formula C17H19N3O2S ChemAxon InChI InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1 ChemAxon InChIKey InChIKey=UDFXWCLBONUMNA-CYBMUJFWSA-N ChemAxon Polar Surface Area (PSA) 68.87 ChemAxon Refractivity 90.38 ChemAxon Polarizability 35.16 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 17.21 ChemAxon pKa (strongest basic) 9.18 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24894155 PubChem Substance 99443478 ChemSpider 24605317 PDB 332 BE0000005 Nitric oxide synthase, inducible Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, inducible Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions NOS2 17q11.2-q12 None 8.01 131119.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7873 GenAtlas NOS2A GeneCards NOS2A GenBank Gene Database L09210 GenBank Protein Database 292242 UniProtKB P35228 UniProt Accession NOS2_HUMAN EC 1.14.13.39 HEP- NOS Hepatocyte NOS Inducible NO synthase Inducible NOS iNOS NOS type II >Nitric oxide synthase, inducible MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLSKQQNESPQPL VETGKKSPESLVKLDATPLSSPRHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIM TPKSLTRGPRDKPTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQ LTGDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGNI RSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQLCIDLGWKPKYG RFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWFRELELKWYALPAVANMLLEVG GLEFPGCPFNGWYMGTEIGVRDFCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINI AVLHSFQKQNVTIMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEM LNYVLSPFYYYQVEAWKTHVWQDEKRRPKRREIPLKVLVKAVLFACMLMRKTMASRVRVT ILFATETGKSEALAWDLGALFSCAFNPKVVCMDKYRLSCLEEERLLLVVTSTFGNGDCPG NGEKLKKSLFMLKELNNKFRYAVFGLGSSMYPRFCAFAHDIDQKLSHLGASQLTPMGEGD ELSGQEDAFRSWAVQTFKAACETFDVRGKQHIQIPKLYTSNVTWDPHHYRLVQDSQPLDL SKALSSMHAKNVFTMRLKSRQNLQSPTSSRATILVELSCEDGQGLNYLPGEHLGVCPGNQ PALVQGILERVVDGPTPHQTVRLEALDESGSYWVSDKRLPPCSLSQALTYFLDITTPPTQ LLLQKLAQVATEEPERQRLEALCQPSEYSKWKFTNSPTFLEVLEEFPSLRVSAGFLLSQL PILKPRFYSISSSRDHTPTEIHLTVAVVTYHTRDGQGPLHHGVCSTWLNSLKPQDPVPCF VRNASGFHLPEDPSHPCILIGPGTGIAPFRSFWQQRLHDSQHKGVRGGRMTLVFGCRRPD EDHIYQEEMLEMAQKGVLHAVHTAYSRLPGKPKVYVQDILRQQLASEVLRVLHKEPGHLY VCGDVRMARDVAHTLKQLVAAKLKLNEEQVEDYFFQLKSQKRYHEDIFGAVFPYEAKKDR VAVQPSSLEMSAL >3462 bp ATGGCCTGTCCTTGGAAATTTCTGTTCAAGACCAAATTCCACCAGTATGCAATGAATGGG GAAAAAGACATCAACAACAATGTGGAGAAAGCCCCCTGTGCCACCTCCAGTCCAGTGACA CAGGATGACCTTCAGTATCACAACCTCAGCAAGCAGCAGAATGAGTCCCCGCAGCCCCTC GTGGAGACGGGAAAGAAGTCTCCAGAATCTCTGGTCAAGCTGGATGCAACCCCATTGTCC TCCCCACGGCATGTGAGGATCAAAAACTGGGGCAGCGGGATGACTTTCCAAGACACACTT CACCATAAGGCCAAAGGGATTTTAACTTGCAGGTCCAAATCTTGCCTGGGGTCCATTATG ACTCCCAAAAGTTTGACCAGAGGACCCAGGGACAAGCCTACCCCTCCAGATGAGCTTCTA CCTCAAGCTATCGAATTTGTCAACCAATATTACGGCTCCTTCAAAGAGGCAAAAATAGAG GAACATCTGGCCAGGGTGGAAGCGGTAACAAAGGAGATAGAAACAACAGGAACCTACCAA CTGACGGGAGATGAGCTCATCTTCGCCACCAAGCAGGCCTGGCGCAATGCCCCACGCTGC ATTGGGAGGATCCAGTGGTCCAACCTGCAGGTCTTCGATGCCCGCAGCTGTTCCACTGCC CGGGAAATGTTTGAACACATCTGCAGACACGTGCGTTACTCCACCAACAATGGCAACATC AGGTCGGCCATCACCGTGTTCCCCCAGCGGAGTGATGGCAAGCACGACTTCCGGGTGTGG AATGCTCAGCTCATCCGCTATGCTGGCTACCAGATGCCAGATGGCAGCATCAGAGGGGAC CCTGCCAACGTGGAATTCACTCAGCTGTGCATCGACCTGGGCTGGAAGCCCAAGTACGGC CGCTTCGATGTGGTCCCCCTGGTCCTGCAGGCCAATGGCCGTGACCCTGAGCTCTTCGAA ATCCCACCTGACCTTGTGCTTGAGGTGGCCATGGAACATCCCAAATACGAGTGGTTTCGG GAACTGGAGCTAAAGTGGTACGCCCTGCCTGCAGTGGCCAACATGCTGCTTGAGGTGGGC GGCCTGGAGTTCCCAGGGTGCCCCTTCAATGGCTGGTACATGGGCACAGAGATCGGAGTC CGGGACTTCTGTGACGTCCAGCGCTACAACATCCTGGAGGAAGTGGGCAGGAGAATGGGC CTGGAAACGCACAAGCTGGCCTCGCTCTGGAAAGACCAGGCTGTCGTTGAGATCAACATT GCTGTGATCCATAGTTTTCAGAAGCAGAATGTGACCATCATGGACCACCACTCGGCTGCA GAATCCTTCATGAAGTACATGCAGAATGAATACCGGTCCCGTGGGGGCTGCCCGGCAGAC TGGATTTGGCTGGTCCCTCCCATGTCTGGGAGCATCACCCCCGTGTTTCACCAGGAGATG CTGAACTACGTCCTGTCCCCTTTCTACTACTATCAGGTAGAGGCCTGGAAAACCCATGTC TGGCAGGACGAGAAGCGGAGACCCAAGAGAAGAGAGATTCCATTGAAAGTCTTGGTCAAA GCTGTGCTCTTTGCCTGTATGCTGATGCGCAAGACAATGGCGTCCCGAGTCAGAGTCACC ATCCTCTTTGCGACAGAGACAGGAAAATCAGAGGCGCTGGCCTGGGACCTGGGGGCCTTA TTCAGCTGTGCCTTCAACCCCAAGGTTGTCTGCATGGATAAGTACAGGCTGAGCTGCCTG GAGGAGGAACGGCTGCTGTTGGTGGTGACCAGTACGTTTGGCAATGGAGACTGCCCTGGC AATGGAGAGAAACTGAAGAAATCGCTCTTCATGCTGAAAGAGCTCAACAACAAATTCAGG TACGCTGTGTTTGGCCTCGGCTCCAGCATGTACCCTCGGTTCTGCGCCTTTGCTCATGAC ATTGATCAGAAGCTGTCCCACCTGGGGGCCTCTCAGCTCACCCCGATGGGAGAAGGGGAT GAGCTCAGTGGGCAGGAGGACGCCTTCCGCAGCTGGGCCGTGCAAACCTTCAAGGCAGCC TGTGAGACGTTTGATGTCCGAGGCAAACAGCACATTCAGATCCCCAAGCTCTACACCTCC AATGTGACCTGGGACCCGCACCACTACAGGCTCGTGCAGGACTCACAGCCTTTGGACCTC AGCAAAGCCCTCAGCAGCATGCATGCCAAGAACGTGTTCACCATGAGGCTCAAATCTCGG CAGAATCTACAAAGTCCGACATCCAGCCGTGCCACCATCCTGGTGGAACTCTCCTGTGAG GATGGCCAAGGCCTGAACTACCTGCCGGGGGAGCACCTTGGGGTTTGCCCAGGCAACCAG CCGGCCCTGGTCCAAGGCATCCTGGAGCGAGTGGTGGATGGCCCCACACCCCACCAGACA GTGCGCCTGGAGGACCTGGATGAGAGTGGCAGCTACTGGGTCAGTGACAAGAGGCTGCCC CCCTGCTCACTCAGCCAGGCCCTCACCTACTCCCCGGACATCACCACACCCCCAACCCAG CTGCTGCTCCAAAAGCTGGCCCAGGTGGCCACAGAAGAGCCTGAGAGACAGAGGCTGGAG GCCCTGTGCCAGCCCTCAGAGTACAGCAAGTGGAAGTTCACCAACAGCCCCACATTCCTG GAGGTGCTAGAGGAGTTCCCGTCCCTGCGGGTGTCTGCTGGCTTCCTGCTTTCCCAGCTC CCCATTCTGAAGCCCAGGTTCTACTCCATCAGCTCCTCCCGGGATCACACGCCCACGGAG ATCCACCTGACTGTGGCCGTGGTCACCTACCACACCGGAGATGGCCAGGGTCCCCTGCAC CACGGTGTCTGCAGCACATGGCTCAACAGCCTGAAGCCCCAAGACCCAGTGCCCTGCTTT GTGCGGAATGCCAGCGCCTTCCACCTCCCCGAGGATCCCTCCCATCCTTGCATCCTCATC GGGCCTGGCACAGGCATCGTGCCCTTCCGCAGTTTCTGGCAGCAACGGCTCCATGACTCC CAGCACAAGGGAGTGCGGGGAGGCCGCATGACCTTGGTGTTTGGGTGCCGCCGCCCAGAT GAGGACCACATCTACCAGGAGGAGATGCTGGAGATGGCCCAGAAGGGGGTGCTGCATGCG GTGCACACAGCCTATTCCCGCCTGCCTGGCAAGCCCAAGGTCTATGTTCAGGACATCCTG CGGCAGCAGCTGGCCAGCGAGGTGCTCCGTGTGCTCCACAAGGAGCCAGGCCACCTCTAT GTTTGCGGGGATGTGCGCATGGCCCGGGACGTGGCCCACACCCTGAAGCAGCTGGTGGCT GCCAAGCTGAAATTGAATGAGGAGCAGGTCGAGGACTATTTCTTTCAGCTCAAGAGCCAG AAGCGCTATCACGAAGATATCTTCGGTGCTGTATTTCCTTACGAGGCGAAGAAGGACAGG GTGGCGGTGCAGCCCAGCAGCCTGGAGATGTCAGCGCTCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport "
drug:(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide	" experimental This compound belongs to the benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-member ring with four carbon atoms, one nitrogen atom and one sulfur atom). Benzothiazines Organic Compounds Heterocyclic Compounds Benzothiazines Benzenesulfonamides Toluenes Piperazines Diazinanes Sulfonyls Sulfonamides Tertiary Amines Polyamines toluene 1,4-diazinane piperazine benzene sulfonyl sulfonic acid derivative sulfonamide tertiary amine polyamine amine organonitrogen compound logP 0.92 ALOGPS logS -3.4 ALOGPS Water Solubility 1.74e-01 g/l ALOGPS logP 1.99 ChemAxon IUPAC Name (3R)-3-cyclopentyl-6-methyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione ChemAxon Traditional IUPAC Name (3R)-3-cyclopentyl-6-methyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione ChemAxon Molecular Weight 427.581 ChemAxon Monoisotopic Weight 427.159947811 ChemAxon SMILES [H][C@@]1(CC2=CC(C)=C(C=C2S(=O)(=O)N1)S(=O)(=O)N1CCN(C)CC1)C1CCCC1 ChemAxon Molecular Formula C19H29N3O4S2 ChemAxon InChI InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1 ChemAxon InChIKey InChIKey=KQAGZLQCEURCKJ-QGZVFWFLSA-N ChemAxon Polar Surface Area (PSA) 86.79 ChemAxon Refractivity 110.28 ChemAxon Polarizability 46.21 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 9.84 ChemAxon pKa (strongest basic) 5.92 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 44129631 PubChem Substance 99444776 PDB NS7 BE0000829 Glutamate receptor 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component cell component membrane function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity process transport process ion transport process physiological process process cellular physiological process "
drug:(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide	" experimental This compound belongs to the benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-member ring with four carbon atoms, one nitrogen atom and one sulfur atom). Benzothiazines Organic Compounds Heterocyclic Compounds Benzothiazines Benzenesulfonamides Diazinanes Piperazines Sulfonyls Sulfonamides Tertiary Amines Polyamines 1,4-diazinane piperazine benzene sulfonic acid derivative sulfonyl sulfonamide tertiary amine polyamine organonitrogen compound amine logP 0.77 ALOGPS logS -3.2 ALOGPS Water Solubility 2.41e-01 g/l ALOGPS logP 1.47 ChemAxon IUPAC Name (3R)-3-cyclopentyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione ChemAxon Traditional IUPAC Name (3R)-3-cyclopentyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione ChemAxon Molecular Weight 413.555 ChemAxon Monoisotopic Weight 413.144297747 ChemAxon SMILES [H][C@@]1(CC2=C(C=C(C=C2)S(=O)(=O)N2CCN(C)CC2)S(=O)(=O)N1)C1CCCC1 ChemAxon Molecular Formula C18H27N3O4S2 ChemAxon InChI InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1 ChemAxon InChIKey InChIKey=QZBQVXXESPXFPZ-QGZVFWFLSA-N ChemAxon Polar Surface Area (PSA) 86.79 ChemAxon Refractivity 105.24 ChemAxon Polarizability 43.03 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 9.57 ChemAxon pKa (strongest basic) 5.91 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 44129630 PubChem Substance 99444775 PDB NS6 BE0000829 Glutamate receptor 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component cell component membrane function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity process transport process ion transport process physiological process process cellular physiological process "
drug:(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid	" experimental This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzenesulfonamides Alpha Amino Acids and Derivatives Toluenes Amino Fatty Acids Dicarboxylic Acids and Derivatives Sulfonyls Sulfonamides Polyols Enolates Carboxylic Acids Polyamines succinic_acid toluene dicarboxylic acid derivative sulfonamide sulfonic acid derivative sulfonyl polyol carboxylic acid derivative enolate polyamine carboxylic acid amine alcohol organonitrogen compound logP 0.28 ALOGPS logS -2.8 ALOGPS Water Solubility 5.19e-01 g/l ALOGPS logP 1.71 ChemAxon IUPAC Name (2R,3S)-2-ethyl-3-[(4-methylbenzene)sulfonamido]butanedioic acid ChemAxon Traditional IUPAC Name (2R,3S)-2-ethyl-3-(4-methylbenzenesulfonamido)butanedioic acid ChemAxon Molecular Weight 315.342 ChemAxon Monoisotopic Weight 315.077657971 ChemAxon SMILES [H][C@](CC)(C(O)=O)[C@]([H])(NS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O ChemAxon Molecular Formula C13H17NO6S ChemAxon InChI InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1 ChemAxon InChIKey InChIKey=KPHLTCNXHCHMOW-MNOVXSKESA-N ChemAxon Polar Surface Area (PSA) 120.77 ChemAxon Refractivity 73.94 ChemAxon Polarizability 29.73 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.15 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 444650 PubChem Substance 99443422 ChemSpider 392521 PDB 2BL BE0003758 Chymotrypsin-like elastase family member 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Chymotrypsin-like elastase family member 1 Involved in calcium ion binding Acts upon elastin CELA1 12q13 Secreted None 8.38 27798.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:3308 GeneCards CELA1 GenBank Gene Database AF120493 GenBank Protein Database 4731318 UniProtKB Q9UNI1 UniProt Accession CELA1_HUMAN Elastase-1 >Chymotrypsin-like elastase family member 1 MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGGTLIRQNWVMT AAHCVDYQKTFRVVAGDHNLSQNDGTEQYVSVQKIVVHPYWNSDNVAAGYDIALLRLAQS VTLNSYVQLGVLPQEGAILANNSPCYITGWGKTKTNGQLAQTLQQAYLPSVDYAICSSSS YWGSTVKNTMVCAGGDGVRSGCQGDSGGPLHCLVNGKYSVHGVTSFVSSRGCNVSRKPTV FTQVSAYISWINNVIASN >777 bp ATGCTGGTCCTTTATGGACACAGCACCCAGGACCTTCCGGAAACCAATGCCCGCGTAGTC GGAGGGACTGAGGCCGGGAGGAATTCCTGGCCCTCTCAGATTTCCCTCCAGTACCGGTCT GGAGGTTCCCGGTATCACACCTGTGGAGGGACCCTTATCAGACAGAACTGGGTGATGACA GCTGCTCACTGCGTGGATTACCAGAAGACTTTCCGCGTGGTGGCTGGAGACCATAACCTG AGCCAGAATGATGGCACTGAGCAGTACGTGAGTGTGCAGAAGATCGTGGTGCATCCATAC TGGAACAGCGATAACGTGGCTGCCGGCTATGACATCGCCCTGCTGCGCCTGGCCCAGAGC GTTACCCTCAATAGCTATGTCCAGCTGGGTGTTCTGCCCCAGGAGGGAGCCATCCTGGCT AACAACAGTCCCTGCTACATCACAGGCTGGGGCAAGACCAAGACCAATGGGCAGCTGGCC CAGACCCTGCAGCAGGCTTACCTGCCCTCTGTGGACTATGCCATCTGCTCCAGCTCCTCC TACTGGGGCTCCACTGTGAAGAACACCATGGTGTGTGCTGGTGGAGATGGAGTTCGCTCT GGATGCCAGGGTGACTCTGGGGGCCCCCTCCATTGCTTGGTGAATGGCAAGTATTCTCTC CATGGAGTGACCAGCTTTGTGTCCAGCCGGGGCTGTAATGTCTCCAGGAAGCCTACAGTC TTCACCCAGGTCTCTGCTTACATCTCCTGGATAAATAATGTCATCGCCTCCAACTGA PF00089 Trypsin function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Secondary Carboxylic Acid Amides Secondary Alcohols Carboxylic Acid Esters Enolates Ethers Carboxylic Acids Polyamines Alkylthiols Aldehydes secondary alcohol secondary carboxylic acid amide carboxylic acid ester carboxamide group enolate alkylthiol carboxylic acid polyamine ether organonitrogen compound amine alcohol aldehyde logP 1.53 ALOGPS logS -3.7 ALOGPS Water Solubility 7.54e-02 g/l ALOGPS logP 0.71 ChemAxon IUPAC Name (3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate ChemAxon Traditional IUPAC Name (3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate ChemAxon Molecular Weight 362.485 ChemAxon Monoisotopic Weight 362.18754277 ChemAxon SMILES [H][C@](O)(C(=O)NCCC(=O)NCCS)C(C)(C)COC(=O)C(C)(C)C ChemAxon Molecular Formula C16H30N2O5S ChemAxon InChI InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1 ChemAxon InChIKey InChIKey=KVQSHCZSRKQWCB-LBPRGKRZSA-N ChemAxon Polar Surface Area (PSA) 104.73 ChemAxon Refractivity 93.56 ChemAxon Polarizability 39.78 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 10.07 ChemAxon pKa (strongest basic) -1.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25011727 PubChem Substance 99444879 PDB PN5 BE0001422 Acetyl-CoA acetyltransferase Zoogloea ramigera # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acetyl-CoA acetyltransferase Lipid transport and metabolism 2 acetyl-CoA = CoA + acetoacetyl-CoA phbA Cytoplasm None 6.26 40474.0 Zoogloea ramigera GenBank Gene Database J02631 GenBank Protein Database 155618 UniProtKB P07097 UniProt Accession THIL_ZOORA Acetoacetyl-CoA thiolase EC 2.3.1.9 >Acetyl-CoA acetyltransferase MSTPSIVIASARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPA GEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMS MAPHCAHLAGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAV ASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGT VTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKAL ERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGHPIGASGARILNT LLFEMKRRGARKGLATLCIGGGMGVAMCIESL >1176 bp ATGAGCACCCCGTCCATCGTCATCGCCAGCGCCCGCACCGCGGTCGGTTCCTTCAACGGC GCTTTCGCCAACACGCCCGCCCATGAACTCGGGGCGACCGTGATTTCGGCGGTTCTCGAG CGCGCGGGCGTTGCGGCGGGCGAGGTGAACGAGGTGATTCTCGGCCAGGTGCTGCCGGCC GGCGAAGGCCAGAACCCGGCCCGCCAGGCCGCCATGAAGGCCGGCGTGCCGCAGGAGGCG ACCGCCTGGGGCATGAACCAGCTTTGCGGCTCGGGCCTGCGCGCCGTCGCGCTCGGCATG CAGCAGATCGCCACGGGCGATGCGAGCATCATCGTCGCCGGCGGCATGGAATCCATGTCC ATGGCCCCGCATTGCGCGCATCTGGCCGGCGTGAAGATGGGCGATTTCAAGATGATCGAC ACGATGATCAAGGACGGCCTGACCGACGCCTTCTACGGCTACCACATGGGCACGACCGCC GAGAATGTCGCCAAGCAGTGGCAGCTTTCCCGCGACGAGCAGGACGCCTTCGCCGTCGCC TCGCAGAACAAGGCCGAGGCCGCCCAGAAGGACGGCCGCTTCAAGGACGAGATCGTTCCC TTCATCGTCAAGGGCCGCAAGGGCGACATCACGGTCGATGCCGACGAATATATCCGCCAC GGCGCGACGCTCGATTCCATGGCGAAGCTCCGCCCGGCCTTCGACAAGGAAGGCACGGTG ACGGCCGGCAACGCCTCCGGCCTCAATGACGGCGCGGCCGCGGCCCTCCTGATGAGCGAA GCGGAAGCCTCGCGCCGCGGCATCCAGCCGCTCGGCCGCATCGTTTCCTGGGCGACGGTC GGCGTCGATCCCAAGGTCATGGGCACCGGCCCGATCCCGGCCTCCCGCAAGGCGCTCGAG CGCGCCGGCTGGAAGATCGGCGATCTCGACCTCGTGGAAGCCAACGAAGCCTTCGCGGCG CAGGCCTGCGCGGTCAACAAGGACCTCGGCTGGGATCCGTCCATCGTCAACGTCAACGGC GGTGCCATCGCCATCGGCCACCCGATCGGCGCGTCCGGCGCCCGCATCCTCAACACGCTC CTCTTCGAGATGAAGCGTCGCGGCGCCCGCAAGGGTCTCGCCACGCTCTGCATCGGCGGC GGCATGGGCGTGGCGATGTGCATCGAGAGCCTTTAG PF02803 Thiolase_C PF00108 Thiolase_N "
drug:(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID	" experimental This compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof. Anisoles Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Alkyl Aryl Ethers Sulfones Sulfoxides Polyamines Enolates Carboxylic Acids Alkyl Fluorides Organofluorides alkyl aryl ether sulfonyl sulfone sulfoxide enolate carboxylic acid polyamine ether carboxylic acid derivative organofluoride alkyl halide alkyl fluoride organohalogen logP 1.6 ALOGPS logS -2.3 ALOGPS Water Solubility 1.47e+00 g/l ALOGPS logP 1.2 ChemAxon IUPAC Name (3R)-4,4-difluoro-3-[(4-methoxybenzene)sulfonyl]butanoic acid ChemAxon Traditional IUPAC Name (3R)-4,4-difluoro-3-(4-methoxybenzenesulfonyl)butanoic acid ChemAxon Molecular Weight 294.272 ChemAxon Monoisotopic Weight 294.037350594 ChemAxon SMILES [H][C@@](CC(O)=O)(C(F)F)S(=O)(=O)C1=CC=C(OC)C=C1 ChemAxon Molecular Formula C11H12F2O5S ChemAxon InChI InChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1 ChemAxon InChIKey InChIKey=OBQLOVWIRUXBAW-SECBINFHSA-N ChemAxon Polar Surface Area (PSA) 80.67 ChemAxon Refractivity 61.17 ChemAxon Polarizability 24.99 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.46 ChemAxon pKa (strongest basic) -4.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16129580 PubChem Substance 99443756 ChemSpider 17286396 PDB 8MR BE0000058 Matrix metalloproteinase-9 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Matrix metalloproteinase-9 Involved in proteolysis and tissue remodeling May play an essential role in local proteolysis of the extracellular matrix and in leukocyte migration. Could play a role in bone osteoclastic resorption. Cleaves KiSS1 at a Gly-|-Leu bond 20q11.2-q13.1 Cytoplasmic None 5.92 78428.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7176 GenAtlas MMP9 GeneCards MMP9 GenBank Gene Database J05070 GenBank Protein Database 177205 UniProtKB P14780 UniProt Accession MMP9_HUMAN 92 kDa gelatinase 92 kDa type IV collagenase EC 3.4.24.35 Gelatinase B GELB Matrix metalloproteinase-9 precursor MMP-9 >Matrix metalloproteinase-9 precursor MSLWQPLVLVLLVLGCCFAAPRQRQSTLVLFPGDLRTNLTDRQLAEEYLYRYGYTRVAEM RGESKSLGPALLLLQKQLSLPETGELDSATLKAMRTPRCGVPDLGRFQTFEGDLKWHHHN ITYWIQNYSEDLPRAVIDDAFARAFALWSAVTPLTFTRVYSRDADIVIQFGVAEHGDGYP FDGKDGLLAHAFPPGPGIQGDAHFDDDELWSLGKGVVVPTRFGNADGAACHFPFIFEGRS YSACTTDGRSDGLPWCSTTANYDTDDRFGFCPSERLYTRDGNADGKPCQFPFIFQGQSYS ACTTDGRSDGYRWCATTANYDRDKLFGFCPTRADSTVMGGNSAGELCVFPFTFLGKEYST CTSEGRGDGRLWCATTSNFDSDKKWGFCPDQGYSLFLVAAHEFGHALGLDHSSVPEALMY PMYRFTEGPPLHKDDVNGIRHLYGPRPEPEPRPPTTTTPQPTAPPTVCPTGPPTVHPSER PTAGPTGPPSAGPTGPPTAGPSTATTVPLSPVDDACNVNIFDAIAEIGNQLYLFKDGKYW RFSEGRGSRPQGPFLIADKWPALPRKLDSVFEEPLSKKLFFFSGRQVWVYTGASVLGPRR LDKLGLGADVAQVTGALRSGRGKMLLFSGRRLWRFDVKAQMVDPRSASEVDRMFPGVPLD THDVFQYREKAYFCQDRFYWRVSSRSELNQVDQVGYVTYDILQCPED >2124 bp ATGAGCCTCTGGCAGCCCCTGGTCCTGGTGCTCCTGGTGCTGGGCTGCTGCTTTGCTGCC CCCAGACAGCGCCAGTCCACCCTTGTGCTCTTCCCTGGAGACCTGAGAACCAATCTCACC GACAGGCAGCTGGCAGAGGAATACCTGTACCGCTATGGTTACACTCGGGTGGCAGAGATG CGTGGAGAGTCGAAATCTCTGGGGCCTGCGCTGCTGCTTCTCCAGAAGCAACTGTCCCTG CCCGAGACCGGTGAGCTGGATAGCGCCACGCTGAAGGCCATGCGAACCCCACGGTGCGGG GTCCCAGACCTGGGCAGATTCCAAACCTTTGAGGGCGACCTCAAGTGGCACCACCACAAC ATCACCTATTGGATCCAAAACTACTCGGAAGACTTGCCGCGGGCGGTGATTGACGACGCC TTTGCCCGCGCCTTCGCACTGTGGAGCGCGGTGACGCCGCTCACCTTCACTCGCGTGTAC AGCCGGGACGCAGACATCGTCATCCAGTTTGGTGTCGCGGAGCACGGAGACGGGTATCCC TTCGACGGGAAGGACGGGCTCCTGGCACACGCCTTTCCTCCTGGCCCCGGCATTCAGGGA GACGCCCATTTCGACGATGACGAGTTGTGGTCCCTGGGCAAGGGCGTCGTGGTTCCAACT CGGTTTGGAAACGCAGATGGCGCGGCCTGCCACTTCCCCTTCATCTTCGAGGGCCGCTCC TACTCTGCCTGCACCACCGACGGTCGCTCCGACGGCTTGCCCTGGTGCAGTACCACGGCC AACTACGACACCGACGACCGGTTTGGCTTCTGCCCCAGCGAGAGACTCTACACCCGGGAC GGCAATGCTGATGGGAAACCCTGCCAGTTTCCATTCATCTTCCAAGGCCAATCCTACTCC GCCTGCACCACGGACGGTCGCTCCGACGGCTACCGCTGGTGCGCCACCACCGCCAACTAC GACCGGGACAAGCTCTTCGGCTTCTGCCCGACCCGAGCTGACTCGACGGTGATGGGGGGC AACTCGGCGGGGGAGCTGTGCGTCTTCCCCTTCACTTTCCTGGGTAAGGAGTACTCGACC TGTACCAGCGAGGGCCGCGGAGATGGGCGCCTCTGGTGCGCTACCACCTCGAACTTTGAC AGCGACAAGAAGTGGGGCTTCTGCCCGGACCAAGGATACAGTTTGTTCCTCGTGGCGGCG CATGAGTTCGGCCACGCGCTGGGCTTAGATCATTCCTCAGTGCCGGAGGCGCTCATGTAC CCTATGTACCGCTTCACTGAGGGGCCCCCCTTGCATAAGGACGACGTGAATGGCATCCGG CACCTCTATGGTCCTCGCCCTGAACCTGAGCCACGGCCTCCAACCACCACCACACCGCAG CCCACGGCTCCCCCGACGGTCTGCCCCACCGGACCCCCCACTGTCCACCCCTCAGAGCGC CCCACAGCTGGCCCCACAGGTCCCCCCTCAGCTGGCCCCACAGGTCCCCCCACTGCTGGC CCTTCTACGGCCACTACTGTGCCTTTGAGTCCGGTGGACGATGCCTGCAACGTGAACATC TTCGACGCCATCGCGGAGATTGGGAACCAGCTGTATTTGTTCAAGGATGGGAAGTACTGG CGATTCTCTGAGGGCAGGGGGAGCCGGCCGCAGGGCCCCTTCCTTATCGCCGACAAGTGG CCCGCGCTGCCCCGCAAGCTGGACTCGGTCTTTGAGGAGCCGCTCTCCAAGAAGCTTTTC TTCTTCTCTGGGCGCCAGGTGTGGGTGTACACAGGCGCGTCGGTGCTGGGCCCGAGGCGT CTGGACAAGCTGGGCCTGGGAGCCGACGTGGCCCAGGTGACCGGGGCCCTCCGGAGTGGC AGGGGGAAGATGCTGCTGTTCAGCGGGCGGCGCCTCTGGAGGTTCGACGTGAAGGCGCAG ATGGTGGATCCCCGGAGCGCCAGCGAGGTGGACCGGATGTTCCCCGGGGTGCCTTTGGAC ACGCACGACGTCTTCCAGTACCGAGAGAAAGCCTATTTCTGCCAGGACCGCTTCTACTGG CGCGTGAGTTCCCGGAGTGAGTTGAACCAGGTGGACCAAGTGGGCTACGTGACCTATGAC ATCCTGCAGTGCCCTGAGGACTAG PF00040 fn2 PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 PF04886 PT component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process "
drug:(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Fluorobenzenes Aryl Fluorides Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Carboxylic Acid Amides Polyamines Enolates Carboxylic Acids Monoalkylamines Organofluorides Alkyl Fluorides fluorobenzene benzene aryl halide aryl fluoride tertiary carboxylic acid amide tertiary amine secondary carboxylic acid amide carboxamide group carboxylic acid enolate polyamine organonitrogen compound organohalogen organofluoride amine primary amine primary aliphatic amine alkyl halide alkyl fluoride logP 1.81 ALOGPS logS -3.9 ALOGPS Water Solubility 4.85e-02 g/l ALOGPS logP 1.2 ChemAxon IUPAC Name (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one ChemAxon Traditional IUPAC Name (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one ChemAxon Molecular Weight 411.3421 ChemAxon Monoisotopic Weight 411.138146097 ChemAxon SMILES [H][C@](N)(CC(=O)N1CCCNC(=O)[C@@]1([H])CC(F)(F)F)CC1=C(F)C=C(F)C(F)=C1 ChemAxon Molecular Formula C17H19F6N3O2 ChemAxon InChI InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14-/m1/s1 ChemAxon InChIKey InChIKey=RMDAPSXWBVPVOG-QMTHXVAHSA-N ChemAxon Polar Surface Area (PSA) 75.43 ChemAxon Refractivity 87.35 ChemAxon Polarizability 34.03 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.54 ChemAxon pKa (strongest basic) 8.77 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11592154 PubChem Substance 99443742 ChemSpider 9766916 PDB 872 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Fluorobenzenes Aryl Fluorides Tertiary Carboxylic Acid Amides Secondary Carboxylic Acid Amides Tertiary Amines Enolates Polyamines Carboxylic Acids Organofluorides Monoalkylamines fluorobenzene aryl halide aryl fluoride benzene tertiary carboxylic acid amide carboxamide group tertiary amine secondary carboxylic acid amide polyamine enolate carboxylic acid amine organohalogen primary aliphatic amine organofluoride primary amine organonitrogen compound logP 0.74 ALOGPS logS -3.1 ALOGPS Water Solubility 2.44e-01 g/l ALOGPS logP 0.58 ChemAxon IUPAC Name (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one ChemAxon Traditional IUPAC Name (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one ChemAxon Molecular Weight 343.3441 ChemAxon Monoisotopic Weight 343.150761514 ChemAxon SMILES [H][C@](N)(CC(=O)N1CCCNC(=O)[C@@]1([H])C)CC1=C(F)C=C(F)C(F)=C1 ChemAxon Molecular Formula C16H20F3N3O2 ChemAxon InChI InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1 ChemAxon InChIKey InChIKey=SWKGZJAAGSVROJ-MWLCHTKSSA-N ChemAxon Polar Surface Area (PSA) 75.43 ChemAxon Refractivity 82.2 ChemAxon Polarizability 31.94 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 12.92 ChemAxon pKa (strongest basic) 8.78 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10450114 PubChem Substance 99443625 ChemSpider 8625531 PDB 565 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Alpha Amino Acids and Derivatives Pyrrolopyridines Catechols Amino Fatty Acids Substituted Pyrroles Dicarboxylic Acids and Derivatives Pyridines and Derivatives Sulfinic Acids Polyols Carboxylic Acid Esters Enols Enolates Carboxylic Acids Ethers Polyamines Secondary Amines Aldehydes 1,2-diphenol phenol derivative dicarboxylic acid derivative pyridine substituted pyrrole pyrrole sulfinic acid sulfinic acid derivative polyol carboxylic acid ester carboxylic acid derivative polyamine ether enol secondary amine enolate carboxylic acid organonitrogen compound amine aldehyde logP 2.77 ALOGPS logS -2.5 ALOGPS Water Solubility 1.71e+00 g/l ALOGPS logP 2.08 ChemAxon IUPAC Name (2S,3R)-4-{[2-(3,4-dihydroxyphenyl)acetyl]oxy}-2-[(2-formylindolizin-3-yl)amino]-3-methyl-3-[(S)-sulfino]butanoic acid ChemAxon Traditional IUPAC Name (2S,3R)-4-{[2-(3,4-dihydroxyphenyl)acetyl]oxy}-2-[(2-formylindolizin-3-yl)amino]-3-methyl-3-[(S)-sulfino]butanoic acid ChemAxon Molecular Weight 490.483 ChemAxon Monoisotopic Weight 490.104601002 ChemAxon SMILES [H][C@](NC1=C(C=O)C=C2C=CC=CN12)(C(O)=O)[C@](C)(COC(=O)CC1=CC(O)=C(O)C=C1)[S@](O)=O ChemAxon Molecular Formula C22H22N2O9S ChemAxon InChI InChI=1S/C22H22N2O9S/c1-22(34(31)32,12-33-18(28)9-13-5-6-16(26)17(27)8-13)19(21(29)30)23-20-14(11-25)10-15-4-2-3-7-24(15)20/h2-8,10-11,19,23,26-27H,9,12H2,1H3,(H,29,30)(H,31,32)/t19-,22-/m0/s1 ChemAxon InChIKey InChIKey=DEOZLEGRVHDNKC-UGKGYDQZSA-N ChemAxon Polar Surface Area (PSA) 174.87 ChemAxon Refractivity 121.93 ChemAxon Polarizability 46.6 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) -0.37 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46937126 PubChem Substance 99444587 PDB LN1 BE0004185 Beta-lactamase SHV-1 Klebsiella pneumoniae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase SHV-1 Defense mechanisms A beta-lactam + H(2)O = a substituted beta- amino acid bla Cytoplasmic None 8.08 31223.6 Klebsiella pneumoniae GeneCards bla GenBank Gene Database M59181 GenBank Protein Database 151861 UniProtKB P0AD64 UniProt Accession BLA1_KLEPN PIT-2 >Beta-lactamase SHV-1 MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADE RFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCA AAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPA SMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARG IVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR >864 bp ATGCGTTATATTCGCCTGTGTATTATCTCCCTGTTAGCCACCCTGCCGCTGGCGGTACAC GCCAGCCCGCAGCCGCTTGAGCAAATTAAACTAAGCGAAAGCCAGCTGTCGGGCCGCGTA GGCATGATAGAAATGGATCTGGCCAGCGGCCGCACGCTGACCGCCTGGCGCGCCGATGAA CGCTTTCCCATGATGAGCACCTTTAAAGTAGTGCTCTGCGGCGCAGTGCTGGCGCGGGTG GATGCCGGTGACGAACAGCTGGAGCGAAAGATCCACTATCGCCAGCAGGATCTGGTGGAC TACTCGCCGGTCAGCGAAAAACACCTTGCCGACGCAATGACGGTCGGCGAACTCTGCGCC GCCGCCATTACCATGAGCGATAACAGCGCCGCCAATCTGCTACTGGCCACCGTCGGCGGC CCCGCAGGATTGACTGCCTTTTTGCGCCAGATCGGCGACAACGTCACCCGCCTTGACCGC TGGGAAACGGAACTGAATGAGGCGCTTCCCGGCGACGCCCGCGACACCACTACCCCGGCC AGCATGGCCGCGACCCTGCGCAACGTTGGCCTGACCAGCCAGCGTCTGAGCGCCCGTTCG CAACGGCAGCTGCTGCAGTGGATGGTGGACGATCGGGTCGCCGGACCGTTGATCCGCTCC GTGCTGCCGGCGGGCTGGTTTATCGCCGATAAGACCGGAGCTGGCGAGCGGGGTGCGCGC GGGATTGTCGCCCTGCTTGGCCCGAATAACAAAGCAGAGCGCATTGTGGTGATTTATCTG CGGGATACCCCGGCGAGCATGGCCGAGCGAAATCAGCAAATCGCCGGGATCGGCAAGGCG CTGTACGAGCACTGGCAACGCTAA PF00144 Beta-lactamase function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process "
drug:(3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline	" experimental This compound belongs to the hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms. Hydroquinolines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Hydroquinolines Benzene and Substituted Derivatives Polyamines Secondary Amines benzene secondary amine polyamine amine organonitrogen compound logP 1.03 ALOGPS logS -2.6 ALOGPS Water Solubility 5.06e-01 g/l ALOGPS logP 1.54 ChemAxon IUPAC Name (3R)-3-methyl-8-sulfonyl-1,2,3,4-tetrahydroquinoline ChemAxon Traditional IUPAC Name (3R)-3-methyl-8-sulfonyl-1,2,3,4-tetrahydroquinoline ChemAxon Molecular Weight 211.281 ChemAxon Monoisotopic Weight 211.066699355 ChemAxon SMILES [H][C@]1(C)CNC2=C(C1)C=CC=C2S(=O)=O ChemAxon Molecular Formula C10H13NO2S ChemAxon InChI InChI=1S/C10H13NO2S/c1-7-5-8-3-2-4-9(14(12)13)10(8)11-6-7/h2-4,7,11,14H,5-6H2,1H3/t7-/m1/s1 ChemAxon InChIKey InChIKey=VVVJJANGXMGMGC-SSDOTTSWSA-N ChemAxon Polar Surface Area (PSA) 46.17 ChemAxon Refractivity 57.49 ChemAxon Polarizability 22.02 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 5.83 ChemAxon pKa (strongest basic) 2.71 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937044 PubChem Substance 99443487 PDB 34T BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "
drug:(3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Isoquinolines and Derivatives Sulfanilides Benzyloxycarbonyls Benzylethers Organic Sulfuric Acids and Derivatives Organic Sulfites Secondary Carboxylic Acid Amides Carbamic Acids and Derivatives Tertiary Amines Carboxylic Acids Ethers Polyamines Enolates benzyloxycarbonyl isoquinoline sulfanilide benzylether benzene organic sulfite sulfuric acid derivative secondary carboxylic acid amide tertiary amine carboxamide group carbamic acid derivative enolate carboxylic acid ether polyamine amine organonitrogen compound logP 0.06 ALOGPS logS -3.8 ALOGPS Water Solubility 7.08e-02 g/l ALOGPS logP 1.12 ChemAxon IUPAC Name N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid ChemAxon Traditional IUPAC Name N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid ChemAxon Molecular Weight 419.452 ChemAxon Monoisotopic Weight 419.115106109 ChemAxon SMILES [H][C@]1(CC2=C(CN1C(=O)OCC1=CC=CC=C1)C=C(NS(O)(=O)=O)C=C2)C(=O)NC ChemAxon Molecular Formula C19H21N3O6S ChemAxon InChI InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1 ChemAxon InChIKey InChIKey=MFDBNNQUDZFSES-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 125.04 ChemAxon Refractivity 104.89 ChemAxon Polarizability 42.11 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) -1.4 ChemAxon pKa (strongest basic) -4.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5327153 PubChem Substance 99445020 ChemSpider 4484395 PDB SK2 BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process protein modification process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification "
drug:(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE	" experimental This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Isoquinolines and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Sulfanilides Benzenesulfonamides Chlorobenzenes Aryl Chlorides Sulfonamides Sulfonyls 1,2-Aminoalcohols Dialkylamines Primary Alcohols Polyamines Organochlorides chlorobenzene aryl chloride aryl halide benzene sulfonamide sulfonic acid derivative sulfonyl 1,2-aminoalcohol secondary aliphatic amine primary alcohol polyamine secondary amine organohalogen organochloride amine alcohol organonitrogen compound logP 1.22 ALOGPS logS -3.7 ALOGPS Water Solubility 6.83e-02 g/l ALOGPS logP 1.39 ChemAxon IUPAC Name (3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide ChemAxon Traditional IUPAC Name (3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide ChemAxon Molecular Weight 352.836 ChemAxon Monoisotopic Weight 352.064840817 ChemAxon SMILES [H][C@]1(CO)CC2=CC=C(C=C2CN1)S(=O)(=O)NC1=CC=C(Cl)C=C1 ChemAxon Molecular Formula C16H17ClN2O3S ChemAxon InChI InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1 ChemAxon InChIKey InChIKey=YTBGBMPLINFTBQ-OAHLLOKOSA-N ChemAxon Polar Surface Area (PSA) 78.43 ChemAxon Refractivity 90.22 ChemAxon Polarizability 34.68 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 7.64 ChemAxon pKa (strongest basic) 8.44 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9549217 PubChem Substance 99444218 ChemSpider 7828137 PDB F83 BE0000865 Phenylethanolamine N-methyltransferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phenylethanolamine N-methyltransferase Involved in methyltransferase activity Converts noradrenaline to adrenaline PNMT 17q21-q22 None 5.96 30855.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9160 GenAtlas PNMT GeneCards PNMT GenBank Gene Database J03727 GenBank Protein Database 190142 UniProtKB P11086 UniProt Accession PNMT_HUMAN EC 2.1.1.28 Noradrenaline N-methyltransferase PNMTase >Phenylethanolamine N-methyltransferase MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRC LAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGA FNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVS AFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVR EALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL >849 bp ATGAGCGGCGCAGACCGTAGCCCCAATGCGGGCGCAGCCCCTGACTCGGCCCCGGGCCAG GCGGCGGTGGCTTCGGCCTACCAGCGCTTCGAGCCGCGCGCCTACCTCCGCAACAACTAC GCGCCCCCTCGCGGGGACCTGTGCAACCCGAACGGCGTCGGGCCGTGGAAGCTGCGCTGC TTGGCGCAGACCTTCGCCACCGGTGAAGTGTCCGGACGCACCCTCATCGACATTGGTTCA GGCCCCACCGTGTACCAGCTGCTCAGTGCCTGCAGCCACTTTGAGGACATCACCATGACA GATTTCCTGGAGGTCAACCGCCAGGAGCTGGGGCGCTGGCTGCAGGAGGAGCCGGGGGCC TTCAACTGGAGCATGTACAGCCAACATGCCTGCCTCATTGAGGGCAAGGGGGAATGCTGG CAGGATAAGGAGCGCCAGCTGCGAGCCAGGGTGAAACGGGTCCTGCCCATCGACGTGCAC CAGCCCCAGCCCCTGGGTGCTGGGAGCCCAGCTCCCCTGCCTGCTGACGCCCTGGTCTCT GCCTTCTGCTTGGAGGCTGTGAGCCCAGATCTTGCCAGCTTTCAGCGGGCCCTGGACCAC ATCACCACGCTGCTGAGGCCTGGGGGGCACCTCCTCCTCATCGGGGCCCTGGAGGAGTCG TGGTACCTGGCTGGGGAGGCCAGGCTGACGGTGGTGCCAGTGTCTGAGGAGGAGGTGAGG GAGGCCCTGGTGCGTAGTGGCTACAAGGTCCGGGACCTCCGCACCTATATCATGCCTGCC CACCTTCAGACAGGCGTAGATGATGTCAAGGGCGTCTTCTTCGCCTGGGCTCAGAAGGTT GGGCTGTGA PF01234 NNMT_PNMT_TEMT function transferase activity, transferring one-carbon groups function methyltransferase activity function catalytic activity function transferase activity "
drug:(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine	" experimental This compound belongs to the phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine. Phenylpropylamines Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylpropylamines Benzylethers Phenol Ethers Alkyl Aryl Ethers Dialkylamines Polyamines Alkyl Fluorides Organofluorides phenol ether alkyl aryl ether polyamine ether secondary aliphatic amine secondary amine organohalogen organofluoride amine alkyl halide alkyl fluoride organonitrogen compound logP 4.09 ALOGPS logS -5.3 ALOGPS Water Solubility 1.70e-03 g/l ALOGPS logP 4.17 ChemAxon IUPAC Name methyl[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine ChemAxon Traditional IUPAC Name methyl[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine ChemAxon Molecular Weight 309.3261 ChemAxon Monoisotopic Weight 309.134048818 ChemAxon SMILES [H][C@](CCNC)(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1 ChemAxon Molecular Formula C17H18F3NO ChemAxon InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1 ChemAxon InChIKey InChIKey=RTHCYVBBDHJXIQ-MRXNPFEDSA-N ChemAxon Polar Surface Area (PSA) 21.26 ChemAxon Refractivity 80.37 ChemAxon Polarizability 30.32 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.8 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 1548970 PubChem Substance 99444943 ChemSpider 1265981 PDB RFX BE0003930 Transporter Aquifex aeolicus (strain VF5) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Transporter Involved in neurotransmitter:sodium symporter activity snf None 9.17 57407.5 Aquifex aeolicus (strain VF5) GeneCards snf GenBank Gene Database AE000657 GenBank Protein Database 2982776 UniProtKB O67854 UniProt Accession O67854_AQUAE >Transporter MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMW IEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAI KFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINV SILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKD PGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIP AAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIM QPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTEL IIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETH WTVWITRFYIIGLFLFLTFLVFLAERRRNHESA >2100 bp ATGGCGAGAGAGGTGCCTATAGAGAAATTGAGAAACATAGGTATAGTTGCTCACATTGAC GCGGGTAAAACTACGACTACCGAGAGAATTCTCTATTACACGGGTAAGACTTACAAGATA GGTGAAGTTCACGAAGGTGCTGCAACGATGGACTGGATGCCCCAGGAAAAGGAAAGAGGT ATAACCATAACCGTTGCAACGACCGCATGTTATTGGACGAGAAACGGGGAGAGGTATCAA ATAAACATAATTGACACACCCGGACACGTTGACTTCTCCGTTGAAGTTGTACGTTCCATG AAAGTTCTCGACGGAATAGTTTTCATATTCTCCGCGGTTGAAGGTGTGCAACCTCAGTCC GAAGCAAACTGGAGATGGGCGGACAGGTTCCAAGTTCCGAGGATAGCCTTCATAAACAAG ATGGACCGTCTGGGTGCGGATTTTTACAGAGTGTTTAAGGAAATAGAAGAAAAGCTAACC ATAAAGCCCGTTGCCATTCAAATACCCCTGGGAGCGGAGGACCAGTTTGAAGGTGTTATA GATCTAATGGAAATGAAGGCAATAAGGTGGCTCGAAGAAACCCTCGGAGCTAAATACGAA GTAGTAGACATTCCTCCAGAATACCAGGAAAAGGCTCAAGAATGGCGCGAAAAGATGATA GAAACCATCGTAGAAACCGACGACGAGTTAATGGAAAAGTACTTAGAAGGACAGGAAATA TCTATAGATGAACTAAGAAAAGCTTTAAGAAAGGCAACAATAGAGAGAAAGCTCGTTCCC GTTCTTTGCGGTTCTGCATTCAAGAACAAAGGTGTTCAACCCCTTCTTGACGCAGTTATA GATTACCTGCCTTCTCCTATAGACCTTCCTCCCGTTAAGGGGACAAATCCCAAGACCGGG GAAGAAGAGGTCAGACACCCCTCTGACGACGAACCCTTCTGCGCTTACGCCTTTAAGGTT ATGTCCGACCCGTATGCCGGACAACTTACCTACATCAGAGTGTTCTCAGGAACGCTAAAA GCGGGTTCTTACGTCTACAACGCAACCAAGGACGAAAAGCAAAGGGCTGGAAGACTTCTT CTCATGCACGCGAACTCCAGAGAGGAAATACAGCAGGTTTCCGCGGGTGAAATTTGTGCA GTTGTAGGACTAGACGCCGCAACGGGTGATACTCTCTGTGATGAAAAGCACCCCATAATC CTTGAAAAGCTTGAATTCCCTGACCCCGTTATATCTATGGCTATAGAGCCAAAGACCAAG AAGGACCAAGAAAAACTCTCACAAGTTCTCAACAAGTTCATGAAAGAGGATCCAACCTTC AGGGCAACAACCGATCCCGAAACTGGTCAGATACTCATACACGGAATGGGTGAGCTCCAC CTCGAAATAATGGTTGACAGAATGAAGAGGGAATACGGAATTGAAGTGAACGTCGGTAAA CCGCAGGTTGCTTACAAGGAAACCATCAGGAAAAAGGCAATTGGTGAGGGTAAGTTCATC AAGCAAACTGGTGGTAGAGGGCAGTACGGTCACGCGATAATCGAAATCGAACCCCTCCCC AGAGGTGCGGGATTTGAATTCATAGACGACATTCACGGAGGAGTTATCCCCAAAGAATTC ATACCCTCCGTTGAGAAGGGTGTAAAGGAAGCTATGCAAAACGGAATTCTCGCAGGATAC CCCGTTGTTGACGTTAGAGTTAGACTCTTTGACGGTTCTTACCACGAAGTTGACTCTTCG GACATAGCATTCCAGGTTGCGGGTTCCTTGGCATTCAAAGATGCAGCCAAAAAGGCAGAT CCCGTTCTTCTGGAACCCATAATGGAAGTTGAAGTGGAAACTCCCGAAAAGTACGTGGGT GACGTTATAGGTGACCTTAACTCCAGAAGAGGAAAGATTATGGGAATGGAAAACAAGGGA GTTATAACAGTCATAAAGGCTCACGTTCCCCTCGCAGAGATGTTCGGATACGCTACGACG CTCAGGAGCTTGACACAAGGTAGGGGAACCTTTATAATGAAATTTTCCCACTACGACGAA GTTCCGCAGCAAATTGCGGAAAAGATTATCGGCGAAAGAATGGCCGGTAAGAGCTCTTAA PF00209 SNF component cell component intrinsic to membrane component integral to membrane component membrane component integral to plasma membrane function transporter activity function neurotransmitter transporter activity function neurotransmitter:sodium symporter activity process transport process neurotransmitter transport process physiological process process cellular physiological process "
drug:(3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE	" experimental This compound belongs to the phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Phenylpyrimidines Organic Compounds Heterocyclic Compounds Diazines Pyrimidines and Pyrimidine Derivatives Phenylpiperidines Aminopyrimidines and Derivatives Aminopiperidines Fluorobenzenes Aryl Fluorides Sulfones Tertiary Amines Sulfoxides Polyamines Monoalkylamines Organofluorides aminopyrimidine 3-aminopiperidine fluorobenzene aryl halide piperidine aryl fluoride benzene sulfonyl sulfone sulfoxide tertiary amine polyamine organofluoride organohalogen primary amine amine primary aliphatic amine organonitrogen compound logP 2.52 ALOGPS logS -4.6 ALOGPS Water Solubility 1.19e-02 g/l ALOGPS logP 3.22 ChemAxon IUPAC Name (3R,4R)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine ChemAxon Traditional IUPAC Name (3R,4R)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine ChemAxon Molecular Weight 462.488 ChemAxon Monoisotopic Weight 462.133731241 ChemAxon SMILES [H][C@]1(N)CN(CC[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=NC=NC(=C1)C1=CC=CC(=C1)S(C)(=O)=O ChemAxon Molecular Formula C22H21F3N4O2S ChemAxon InChI InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1 ChemAxon InChIKey InChIKey=GOBIXGZJSMAOFV-QRWLVFNGSA-N ChemAxon Polar Surface Area (PSA) 89.18 ChemAxon Refractivity 116.61 ChemAxon Polarizability 44.84 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 19.69 ChemAxon pKa (strongest basic) 9.48 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16058650 PubChem Substance 99444635 ChemSpider 17218369 PDB MA9 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Quinoxalines Pyrazinecarboxamides Pyrrolidinecarboxamides Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Carboxylic Acids Enolates Monoalkylamines pyrazine carboxylic acid or derivative pyrazinecarboxamide pyrrolidine carboxylic acid or derivative pyrrolidine-3-carboxamide pyrazine benzene tertiary carboxylic acid amide pyrrolidine tertiary amine carboxamide group carboxylic acid polyamine enolate primary aliphatic amine primary amine amine organonitrogen compound logP -0.13 ALOGPS logS -2.4 ALOGPS Water Solubility 1.27e+00 g/l ALOGPS logP -0.21 ChemAxon IUPAC Name (3R,4R)-4-[(pyrrolidin-1-yl)carbonyl]-1-[(quinoxalin-2-yl)carbonyl]pyrrolidin-3-amine ChemAxon Traditional IUPAC Name (3R,4R)-4-[(pyrrolidin-1-yl)carbonyl]-1-[(quinoxalin-2-yl)carbonyl]pyrrolidin-3-amine ChemAxon Molecular Weight 339.3916 ChemAxon Monoisotopic Weight 339.169524941 ChemAxon SMILES [H][C@]1(N)CN(C[C@@]1([H])C(=O)N1CCCC1)C(=O)C1=CN=C2C=CC=CC2=N1 ChemAxon Molecular Formula C18H21N5O2 ChemAxon InChI InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1 ChemAxon InChIKey InChIKey=XDSKICAQKGYYJF-OLZOCXBDSA-N ChemAxon Polar Surface Area (PSA) 92.42 ChemAxon Refractivity 91.6 ChemAxon Polarizability 36.19 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.32 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24752844 PubChem Substance 99443486 PDB 34Q BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDINE-3,4-DIOL	" experimental This compound belongs to the phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine. Phenylpropylamines Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylpropylamines Piperidines Secondary Alcohols Tertiary Amines 1,2-Diols Polyamines Primary Alcohols piperidine 1,2-diol tertiary amine secondary alcohol primary alcohol polyamine amine alcohol organonitrogen compound logP 0.85 ALOGPS logS -1.4 ALOGPS Water Solubility 1.03e+01 g/l ALOGPS logP 0.58 ChemAxon IUPAC Name (3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol ChemAxon Traditional IUPAC Name (3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol ChemAxon Molecular Weight 265.348 ChemAxon Monoisotopic Weight 265.167793607 ChemAxon SMILES [H][C@@]1(O)CN(CCCC2=CC=CC=C2)C[C@]([H])(CO)[C@@]1([H])O ChemAxon Molecular Formula C15H23NO3 ChemAxon InChI InChI=1S/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/t13-,14-,15-/m1/s1 ChemAxon InChIKey InChIKey=NKARZGURZMIRMA-RBSFLKMASA-N ChemAxon Polar Surface Area (PSA) 63.93 ChemAxon Refractivity 74.76 ChemAxon Polarizability 30.05 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.51 ChemAxon pKa (strongest basic) 8.69 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9860102 PubChem Substance 99444278 ChemSpider 8035801 PDB G27 BE0000916 Glycogen phosphorylase, muscle form Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glycogen phosphorylase, muscle form Carbohydrate transport and metabolism Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties PYGM 11q12-q13.2 None 7.03 97093.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9726 GenAtlas PYGM GeneCards PYGM GenBank Gene Database M32598 GenBank Protein Database 190784 UniProtKB P11217 UniProt Accession PYGM_HUMAN EC 2.4.1.1 Myophosphorylase >Glycogen phosphorylase, muscle form MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTV RDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDM EELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKISGGWQMEEA DDWLRYGNPWEKARPEFTLPVHFYGHVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVN TMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFV VAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRILVDLERM DWDKAWDVTVRTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFP GDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKF QNKTNGITPRRWLVLCNPGLAEVIAERIGEDFISDLDQLRKLLSFVDDEAFIRDVAKVKQ ENKLKFAAYLEREYKVHINPNSLFDIQVKRIHEYKRQLLNCLHVITLYNRIKREPNKFFV PRTVMIGGKAAPGYHMAKMIIRLVTAIGDVVNHDPAVGDRLRVIFLENYRVSLAEKVIPA ADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVD KLDQRGYNAQEYYDRIPELRQVIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYED YIKCQEKVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDE AI >2529 bp ATGTCCCGGCCCCTGTCAGACCAAGAGAAAAGAAAGCAAATCAGTGTGCGTGGCCTGGCC GGCGTGGAGAACGTGACTGAGCTGAAAAAGAACTTCAACCGGCACCTGCATTTCACACTC GTAAAGGACCGCAATGTGGCCACCCCACGAGACTACTACTTTGCTCTGGCCCATACCGTG CGCGACCACCTCGTGGGGCGGTGGATCCGCACGCAGCAGCACTACTATGAGAAGGACCCC AAGAGGATCTACTACCTGTCTTTAGAGTTCTATATGGGACGGACGCTACAGAACACCATG GTGAACCTGGCCTTAGAGAATGCCTGTGACGAGGCCACCTACCAGCTGGGCCTGGACATG GAGGAGCTGGAGGAAATTGAGGAGGATGCGGGGCTGGGCAACGGGGGCCTGGGCCGGCTG GCAGCCTGCTTTCTTGACTCCATGGCAACACTGGGCCTGGCTGCCTATGGCTACGGGATT CGCTATGAGTTTGGGATTTTTAACCAGAAGATCTCCGGGGGCTGGCAGATGGAGGAGGCC GATGACTGGCTTCGCTACGGCAACCCCTGGGAGAAGGCCCGGCCCGAGTTCACGCTACCT GTGCACTTCTACGGCCATGTGGAGCACACCAGCCAGGGTGCCAAGTGGGTGGACACACAG GTGGTACTGGCCATGCCCTACGATACCCCGGTGCCTGGCTATCGCAACAATGTTGTCAAC ACCATGCGCCTCTGGTCTGCCAAGGCTCCCAATGACTTCAACCTCAAGGACTTCAATGTC GGTGGCTACATCCAGGCTGTGTTGGACCGAAACCTGGCGGAGAACATCTCTCGTGTCCTG TACCCCAATGATAATTTCTTCGAAGGGAAGGAGCTGCGGCTGAAGCAGGAGTATTTCGTG GTGGCTGCCACCCTCCAGGACATCATCCGTCGCTTCAAGTCTTCCAAGTTCGGCTGCCGT GATCCCGTGCGCACGAACTTCGATGCCTTCCCAGATAAGGTGGCCATCCAGCTCAATGAC ACCCACCCCTCCCTGGCCATCCCCGAGCTGATGAGGATCCTGGTGGACCTGGAACGGATG GACTGGGACAAGGCGTGGGATGTGACAGTGAGGACCTGTGCCTACACCAACCACACGGTG CTGCCCGAGGCCCTGGAGCGCTGGCCGGTGCACCTCTTGGAGACGCTGCTGCCGCGGCAC CTCCAGATCATCTACGAGATCAACCAGCGCTTCCTCAACCGGGTGGCGGCCGCATTCCCA GGGGACGTAGACCGGCTGCGGCGCATGTCGCTGGTGGAGGAGGGCGCAGTGAAGCGCATC AACATGGCACACCTGTGCATCGCGGGGTCGCACGCCGTCAACGGTGTGGCCCGCATCCAC TCGGAGATCCTCAAGAAGACCATCTTCAAAGACTTCTATGAGCTGGAGCCTCATAAGTTC CAGAATAAGACCAACGGCATCACCCCTCGGCGCTGGCTGGTTCTGTGTAACCCCGGGCTG GCAGAGGTCATTGCTGAGCGCATCGGGGAGGACTTCATCTCTGACCTGGACCAGCTGCGC AAACTGCTCTCCTTTGTGGATGATGAAGCTTTCATTCGGGATGTGGCCAAAGTGAAGCAG GAAAACAAGTTGAAGTTTGCTGCCTACCTAGAGAGGGAATACAAAGTCCACATCAACCCC AACTCACTCTTCGACATCCAGGTGAAGCGGATTCACGAATATAAACGACAGCTCCTCAAC TGCCTCCATGTCATCACCCTGTACAACCGCATCAAGAGGGAGCCCAATAAGTTTTTTGTG CCTCGGACTGTGATGATTGGAGGGAAGGCTGCACCTGGGTACCACATGGCCAAGATGATC ATCAGACTCGTCACAGCCATCGGGGATGTGGTCAACCATGACCCGGCAGTGGGTGACCGC CTCCGTGTCATCTTCCTGGAGAACTACCGAGTCTCACTGGCCGAGAAAGTGATCCCAGCT GCAGACCTCTCTGAGCAGATCTCCACTGCGGGCACTGAAGCCTCAGGCACCGGCAACATG AAGTTCATGCTCAACGGGGCTCTGACCATTGGCACCATGGACGGGGCCAATGTGGAGATG GCAGAAGAGGCGGGAGAGGAAAACTTCTTCATCTTTGGCATGCGGGTGGAGGATGTGGAT AAGCTTGACCAAAGAGGGTACAATGCCCAGGAGTACTACGATCGCATTCCTGAGCTTCGG CAGGTCATTGAGCAGCTGAGCAGTGGCTTCTTCTCCCCCAAACAACCCGACCTGTTCAAG GACATTGTCAATATGCTCATGCACCATGACCGGTTTAAAGTCTTCGCAGATTATGAAGAC TACATTAAATGCCAGGAGAAAGTCAGCGCCTGGTACAAGAACCCAAGAGAGTGGACGCGG ATGGTGATCCGGAACATAGCCACTTCTGGCAAGTTCTCCAGTGACCGCACCATTGCCCAG TATGCCCGGGAGATCTGGGGTGTGGAGCCTTCCCGCCAGCGCCTGCCAGCCCCGGATGAG GCCATCTGA PF00343 Phosphorylase function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function phosphorylase activity function binding function catalytic activity function vitamin binding function pyridoxal phosphate binding function transferase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism "
drug:(3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE	" experimental This compound belongs to the phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Phenylpiperidines Organic Compounds Heterocyclic Compounds Piperidines Phenylpiperidines Anisoles Aminopiperidines Toluenes Alkyl Aryl Ethers Tertiary Amines Polyamines Monoalkylamines phenol ether anisole alkyl aryl ether toluene 4-aminopiperidine benzene tertiary amine polyamine ether primary amine amine primary aliphatic amine organonitrogen compound logP 3.62 ALOGPS logS -3.8 ALOGPS Water Solubility 5.67e-02 g/l ALOGPS logP 3.1 ChemAxon IUPAC Name (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine ChemAxon Traditional IUPAC Name (3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine ChemAxon Molecular Weight 326.4326 ChemAxon Monoisotopic Weight 326.199428086 ChemAxon SMILES [H][C@]1(N)CCN(C[C@@]1([H])C1=CC(C)=CC=C1)C1=CC(OC)=C(OC)C=C1 ChemAxon Molecular Formula C20H26N2O2 ChemAxon InChI InChI=1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1 ChemAxon InChIKey InChIKey=DQJXBZGPJVSWFI-ROUUACIJSA-N ChemAxon Polar Surface Area (PSA) 47.72 ChemAxon Refractivity 98.35 ChemAxon Polarizability 37.38 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.64 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24798721 PubChem Substance 99444322 PDB GVB BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL	" experimental This compound belongs to the pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrolopyrimidines Organic Compounds Heterocyclic Compounds Pyrrolopyrimidines Aminopyrimidines and Derivatives Primary Aromatic Amines Substituted Pyrroles Pyrrolidines Secondary Alcohols Tertiary Amines Polyamines Thioethers aminopyrimidine substituted pyrrole primary aromatic amine pyrimidine pyrrole pyrrolidine tertiary amine secondary alcohol thioether polyamine primary amine amine alcohol organonitrogen compound logP -0.07 ALOGPS logS -2.5 ALOGPS Water Solubility 9.96e-01 g/l ALOGPS logP 0.44 ChemAxon IUPAC Name (3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol ChemAxon Traditional IUPAC Name (3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol ChemAxon Molecular Weight 293.388 ChemAxon Monoisotopic Weight 293.131030945 ChemAxon SMILES [H][C@]1(O)CN(CC2=CNC3=C(N)N=CN=C23)C[C@]1([H])CSC ChemAxon Molecular Formula C13H19N5OS ChemAxon InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1 ChemAxon InChIKey InChIKey=NTHMDFGHOCNNOE-ZJUUUORDSA-N ChemAxon Polar Surface Area (PSA) 91.06 ChemAxon Refractivity 82.52 ChemAxon Polarizability 31.34 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.47 ChemAxon pKa (strongest basic) 8.71 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 656970 PubChem Substance 99445077 ChemSpider 571206 PDB TDI BE0002007 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Nucleotide transport and metabolism Responsible for cleavage of the glycosidic bond in both 5'-methylthioadenosine (MTA) and S-adenosylhomocysteine (SAH) mtnN Cytoplasmic None 4.9 24354.0 Escherichia coli (strain K12) GenBank Gene Database U24438 GenBank Protein Database 2981267 UniProtKB P0AF12 UniProt Accession MTNN_ECOLI 5'-methylthioadenosine nucleosidase EC 3.2.2.9 P46 S-adenosylhomocysteine nucleosidase >MTA/SAH nucleosidase MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGAT LLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFK ADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAH VCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG >699 bp ATGAAAATCGGCATCATTGGTGCAATGGAAGAAGAAGTTACGCTGCTGCGTGACAAAATC GAAAACCGTCAAACTATCAGTCTCGGCGGTTGCGAAATCTATACCGGCCAACTGAATGGA ACCGAGGTTGCGCTTCTGAAATCGGGCATCGGTAAAGTCGCTGCGGCGCTGGGTGCCACT TTGCTGTTGGAACACTGCAAGCCAGATGTGATTATTAACACCGGTTCTGCCGGTGGCCTG GCACCAACGTTGAAAGTGGGCGATATCGTTGTCTCGGACGAAGCACGTTATCACGACGCG GATGTCACGGCATTTGGTTATGAATACGGTCAGTTACCAGGCTGTCCGGCAGGCTTTAAA GCTGACGATAAACTGATCGCTGCCGCTGAGGCCTGCATTGCCGAACTGAATCTTAACGCT GTACGTGGCCTGATTGTTAGCGGCGACGCTTTCATCAACGGTTCTGTTGGTCTGGCGAAA ATCCGCCACAACTTCCCACAGGCCATTGCTGTAGAGATGGAAGCGACGGCAATCGCCCAT GTCTGCCACAATTTCAACGTCCCGTTTGTTGTCGTACGCGCCATCTCCGACGTGGCCGAT CAACAGTCTCATCTTAGCTTCGATGAGTTCCTGGCTGTTGCCGCTAAACAGTCCAGCCTG ATGGTTGAGTCACTGGTGCAGAAACTTGCACATGGCTAA PF01048 PNP_UDP_1 function methylthioadenosine nucleosidase activity function adenosylhomocysteine nucleosidase activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing N-glycosyl compounds function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process methionine salvage process amino acid and derivative metabolism process nucleoside catabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleoside metabolism process sulfur amino acid metabolism process physiological process process methionine metabolism "
drug:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol	" experimental This compound belongs to the pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrolopyrimidines Organic Compounds Heterocyclic Compounds Pyrrolopyrimidines Aminopyrimidines and Derivatives Benzene and Substituted Derivatives Substituted Pyrroles Primary Aromatic Amines Pyrrolidines Secondary Alcohols Tertiary Amines Polyamines Thioethers aminopyrimidine substituted pyrrole primary aromatic amine benzene pyrimidine pyrrole pyrrolidine tertiary amine secondary alcohol thioether polyamine primary amine amine alcohol organonitrogen compound logP 1.54 ALOGPS logS -3.8 ALOGPS Water Solubility 5.51e-02 g/l ALOGPS logP 2.06 ChemAxon IUPAC Name (3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol ChemAxon Traditional IUPAC Name (3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol ChemAxon Molecular Weight 369.484 ChemAxon Monoisotopic Weight 369.162331073 ChemAxon SMILES [H][C@]1(O)CN(CC2=CNC3=C2N=CN=C3N)C[C@]1([H])CSCC1=CC=CC=C1 ChemAxon Molecular Formula C19H23N5OS ChemAxon InChI InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1 ChemAxon InChIKey InChIKey=DIGGNILBPCEZIV-CVEARBPZSA-N ChemAxon Polar Surface Area (PSA) 91.06 ChemAxon Refractivity 107.18 ChemAxon Polarizability 40.51 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.47 ChemAxon pKa (strongest basic) 8.67 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 10067695 PubChem Substance 99444120 ChemSpider 8243235 PDB DF9 BE0004031 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Escherichia coli O157:H7 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Nucleotide transport and metabolism Catalyzes the irreversible cleavage of the glycosidic bond in both 5'-methylthioadenosine (MTA) and S- adenosylhomocysteine (SAH/AdoHcy) to adenine and the corresponding thioribose, 5'-methylthioribose and S-ribosylhomocysteine, respectively (By similarity) mtnN Cytoplasmic None 4.9 24353.7 Escherichia coli O157:H7 GeneCards mtnN GenBank Gene Database AE005174 GenBank Protein Database 12512676 UniProtKB P0AF14 UniProt Accession MTNN_ECO57 5'-methylthioadenosine nucleosidase AdoHcy nucleosidase MTA nucleosidase MTA/SAH nucleosidase MTAN S-adenosylhomocysteine nucleosidase SAH nucleosidase SRH nucleosidase >5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGAT LLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFK ADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAH VCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG >84 bp ATGAAACGCATTAGCACCACCATTACCACCACCATCACCACCACCATCACCATTACCATT ACCACAGGTAACGGTGCGGGCTGA PF01048 PNP_UDP_1 function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing N-glycosyl compounds function catalytic activity function methylthioadenosine nucleosidase activity function adenosylhomocysteine nucleosidase activity function hydrolase activity process nucleoside metabolism process sulfur amino acid metabolism process physiological process process methionine metabolism process metabolism process cellular metabolism process amino acid metabolism process methionine salvage process amino acid and derivative metabolism process nucleoside catabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism "
drug:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol	" experimental This compound belongs to the pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrolopyrimidines Organic Compounds Heterocyclic Compounds Pyrrolopyrimidines Aminopyrimidines and Derivatives Primary Aromatic Amines Substituted Pyrroles Pyrrolidines Secondary Alcohols Tertiary Amines Polyamines Thioethers aminopyrimidine substituted pyrrole primary aromatic amine pyrimidine pyrrole pyrrolidine tertiary amine secondary alcohol thioether polyamine primary amine amine alcohol organonitrogen compound logP 1.67 ALOGPS logS -3.6 ALOGPS Water Solubility 8.61e-02 g/l ALOGPS logP 1.66 ChemAxon IUPAC Name (3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol ChemAxon Traditional IUPAC Name (3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol ChemAxon Molecular Weight 335.468 ChemAxon Monoisotopic Weight 335.177981137 ChemAxon SMILES [H][C@]1(O)CN(CC2=CNC3=C2N=CN=C3N)C[C@]1([H])CSCCCC ChemAxon Molecular Formula C16H25N5OS ChemAxon InChI InChI=1S/C16H25N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,18,22H,2-4,6-9H2,1H3,(H2,17,19,20)/t12-,13+/m1/s1 ChemAxon InChIKey InChIKey=LTSUEVPGSXUJHT-OLZOCXBDSA-N ChemAxon Polar Surface Area (PSA) 91.06 ChemAxon Refractivity 96.44 ChemAxon Polarizability 37.74 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.47 ChemAxon pKa (strongest basic) 8.66 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 11393519 PubChem Substance 99443934 ChemSpider 9568421 PDB BIG BE0003891 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Nucleotide transport and metabolism Catalyzes the irreversible cleavage of the glycosidic bond in both 5'-methylthioadenosine (MTA) and S- adenosylhomocysteine (SAH/AdoHcy) to adenine and the corresponding thioribose, 5'-methylthioribose and S-ribosylhomocysteine, respectively (By similarity) mtnN Cytoplasmic None 4.54 24525.0 Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) GeneCards mtnN GenBank Gene Database AE003852 GenBank Protein Database 9654392 UniProtKB Q9KPI8 UniProt Accession MTNN_VIBCH 5'-methylthioadenosine nucleosidase AdoHcy nucleosidase MTA nucleosidase MTA/SAH nucleosidase MTAN S-adenosylhomocysteine nucleosidase SAH nucleosidase SRH nucleosidase >5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase MKIGIIGAMQQEVAILKDLIEDVQEVNQAGCTFYSGQIQGVDVVLLQSGIGKVSAALGTA LLISQYAPDVVINTGSAGGFDASLNVGDVVISSEVRHHDADVTAFGYEIGQMAGQPAAFK ADEKLMTVAEQALAQLPNTHAVRGLICTGDAFVCTAERQQFIRQHFPSVVAVEMEASAIA QTCHQFKVPFVVVRAISDVADKESPLSFEEFLPLAAKSSSAMVLKMVELLK >129 bp TTGAGATATGTGGATCTTTATGTGGGTAGCACGGGCAAAATGTGTGAGGATCTTAGTTAT CGGTCGAAAAATAATGTGAATAACTTAGATCTTATTCACTGGATCGACGATCCAGCGCTG GCGATCTGA PF01048 PNP_UDP_1 function methylthioadenosine nucleosidase activity function adenosylhomocysteine nucleosidase activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing N-glycosyl compounds function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process methionine salvage process amino acid and derivative metabolism process nucleoside catabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleoside metabolism process sulfur amino acid metabolism process physiological process process methionine metabolism "
drug:(3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE	" experimental This compound belongs to the pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond. Pyridinylpyrimidines Organic Compounds Heterocyclic Compounds Diazines Pyrimidines and Pyrimidine Derivatives Phenylpyrrolidines Fluorobenzenes Pyridinones Alkyl Aryl Ethers Aminopyrimidines and Derivatives Aryl Fluorides Pyrroles Tertiary Amines Polyamines Monoalkylamines Organofluorides alkyl aryl ether aminopyrimidine fluorobenzene pyridinone pyridine benzene aryl halide aryl fluoride pyrrole pyrrolidine tertiary amine ether polyamine organofluoride organohalogen amine primary amine primary aliphatic amine organonitrogen compound logP 2.77 ALOGPS logS -3.7 ALOGPS Water Solubility 8.15e-02 g/l ALOGPS logP 3.2 ChemAxon IUPAC Name (3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine ChemAxon Traditional IUPAC Name (3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine ChemAxon Molecular Weight 401.385 ChemAxon Monoisotopic Weight 401.146344838 ChemAxon SMILES [H][C@]1(N)CN(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)C1=CC(=NC=N1)C1=CC=C(OC)N=C1 ChemAxon Molecular Formula C20H18F3N5O ChemAxon InChI InChI=1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1 ChemAxon InChIKey InChIKey=IFKWHPAWYJARQJ-DYVFJYSZSA-N ChemAxon Polar Surface Area (PSA) 77.16 ChemAxon Refractivity 102.53 ChemAxon Polarizability 39.29 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.44 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24180585 PubChem Substance 99444916 ChemSpider 23295565 PDB PZF BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE	" experimental This compound belongs to the phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Phenylpyrimidines Organic Compounds Heterocyclic Compounds Diazines Pyrimidines and Pyrimidine Derivatives Phenylpyrrolidines Aminopyrimidines and Derivatives Fluorobenzenes Aryl Fluorides Pyrroles Sulfones Sulfoxides Tertiary Amines Polyamines Monoalkylamines Organofluorides aminopyrimidine fluorobenzene aryl halide aryl fluoride benzene sulfone pyrrole sulfonyl pyrrolidine tertiary amine sulfoxide polyamine organofluoride organohalogen primary amine amine primary aliphatic amine organonitrogen compound logP 2.26 ALOGPS logS -4.5 ALOGPS Water Solubility 1.51e-02 g/l ALOGPS logP 2.82 ChemAxon IUPAC Name (3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine ChemAxon Traditional IUPAC Name (3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine ChemAxon Molecular Weight 448.461 ChemAxon Monoisotopic Weight 448.118081177 ChemAxon SMILES [H][C@]1(N)CN(C[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=CC(=NC=N1)C1=CC(=CC=C1)S(C)(=O)=O ChemAxon Molecular Formula C21H19F3N4O2S ChemAxon InChI InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1 ChemAxon InChIKey InChIKey=OAWGQHXWGXOUKV-BEFAXECRSA-N ChemAxon Polar Surface Area (PSA) 89.18 ChemAxon Refractivity 111.91 ChemAxon Polarizability 43.04 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 19.69 ChemAxon pKa (strongest basic) 9.44 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16750059 PubChem Substance 99444137 ChemSpider 20581178 PDB DLI BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE	" experimental This compound belongs to the macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Macrolides and Analogues Organic Compounds Phenylpropanoids and Polyketides Macrolides and Analogues Secondary Alcohols Ketones Carboxylic Acid Esters Polyamines ketone secondary alcohol carboxylic acid ester carboxylic acid derivative polyamine alcohol carbonyl group logP 2.6 ALOGPS logS -3.1 ALOGPS Water Solubility 2.45e-01 g/l ALOGPS logP 3.6 ChemAxon IUPAC Name (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione ChemAxon Traditional IUPAC Name 10-deoxymethynolide ChemAxon Molecular Weight 296.4018 ChemAxon Monoisotopic Weight 296.198759384 ChemAxon SMILES [H][C@@]1(C)C[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@]([H])(C)\C=C\C1=O ChemAxon Molecular Formula C17H28O4 ChemAxon InChI InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1 ChemAxon InChIKey InChIKey=NZUJVBSYQXETNF-PQWITYJESA-N ChemAxon Polar Surface Area (PSA) 63.6 ChemAxon Refractivity 82.8 ChemAxon Polarizability 33.23 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.45 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5282031 PubChem Substance 99444174 ChemSpider 4445261 PDB E4H BE0004058 Type I polyketide synthase PikAIV Streptomyces venezuelae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Type I polyketide synthase PikAIV Secondary metabolites biosynthesis, transport and catabolism pikAIV Cytoplasmic None 4.68 141912.8 Streptomyces venezuelae GeneCards pikAIV GenBank Gene Database AF079138 GenBank Protein Database 3800832 UniProtKB Q9ZGI2 UniProt Accession Q9ZGI2_STRVZ >Type I polyketide synthase PikAIV MTSSNEQLVDALRASLKENEELRKESRRRADRRQEPMAIVGMSCRFAGGIRSPEDLWDAV AAGKDLVSEVPEERGWDIDSLYDPVPGRKGTTYVRNAAFLDDAAGFDAAFFGISPREALA MDPQQRQLLEASWEVFERAGIDPASVRGTDVGVYVGCGYQDYAPDIRVAPEGTGGYVVTG NSSAVASGRIAYSLGLEGPAVTVDTACSSSLVALHLALKGLRNGDCSTALVGGVAVLATP GAFIEFSSQQAMAADGRTKGFASAADGLAWGEGVAVLLLERLSDARRKGHRVLAVVRGSA INQDGASNGLTAPHGPSQQHLIRQALADARLTSSDVDVVEGHGTGTRLGDPIEAQALLAT YGQGRAPGQPLRLGTLKSNIGHTQAASGVAGVIKMVQALRHGVLPKTLHVDEPTDQVDWS AGSVELLTEAVDWPERPGRLRRAGVSAFGVGGTNAHVVLEEAPAVEESPAVEPPAGGGVV PWPVSAKTSAALDAQIGQLAAYAEDRTDVDPAVAARALVDSRTAMEHRAVAVGDSREALR DALRMPEGLVRGTVTDPGRVAFVFPGQGTQWAGMGAELLDSSPEFAAAMAECETALSPYV DWSLEAVVRQAPSAPTLDRVDVVQPVTFAVMVSLAKVWQHHGITPEAVIGHSQGEIAAAY VAGALTLDDAARVVTLRSKSIAAHLAGKGGMISLALSEEATRQRIENLHGLSIAAVNGPT ATVVSGDPTQIQELAQACEADGIRARIIPVDYASHSAHVETIENELADVLAGLSPQTPQV PFFSTLEGTWITEPALDGGYWYRNLRHRVGFAPAVETLATDEGFTHFIEVSAHPVLTMTL PDKVTGLATLRREDGGQHRLTTSLAEAWANGLALDWASLLPATGALSPAVPDLPTYAFQH RSYWISPAGPGEAPAHTASGREAVAETGLAWGPGAEDLDEEGRRSAVLAMVMRQAASVLR CDSPEEVPVDRPLREIGFDSLTAVDFRNRVNRLTGLQLPPTVVFQHPTPVALAERISDEL AERNWAVAEPSDHEQAEEEKAAAPAGARSGADTGAGAGMFRALFRQAVEDDRYGEFLDVL AEASAFRPQFASPEACSERLDPVLLAGGPTDRAEGRAVLVGCTGTAANGGPHEFLRLSTS FQEERDFLAVPLPGYGTGTGTGTALLPADLDTALDAQARAILRAAGDAPVVLLGHSGGAL LAHELAFRLERAHGAPPAGIVLVDPYPPGHQEPIEVWSRQLGEGLFAGELEPMSDARLLA MGRYARFLAGPRPGRSSAPVLLVRASEPLGDWQEERGDWRAHWDLPHTVADVPGDHFTMM RDHAPAVAEAVLSWLDAIEGIEGAGK >969 bp ATGGCATTTTCCCCGCAGGGCGGCCGACACGAGCTCGGTCAGAACTTCCTCGTCGACCGG TCAGTGATCGACGAGATCGACGGCCTGGTGGCCAGGACCAAGGGTCCGATACTGGAGATC GGTCCGGGTGACGGCGCCCTGACCCTGCCGCTGAGCAGGCACGGCAGGCCGATCACCGCC GTCGAGCTCGACGGCCGGCGCGCGCAGCGCCTCGGTGCCCGCACCCCCGGTCATGTGACC GTGGTGCACCACGACTTCCTGCAGTACCCGCTGCCGCGCAACCCGCATGTGGTCGTCGGC AACGTCCCCTTCCATCTGACGACGGCGATCATGCGGCGGCTGCTCGACGCCCAGCACTGG CACACCGCCGTCCTCCTCGTCCAGTGGGAGGTCGCCCGGCGCCGGGCCGGCGTCGGCGGG TCGACGCTGCTGACGGCCGGCTGGGCGCCCTGGTACGAGTTCGACCTGCACTCCCGGGTC CCCGCGCGGGCCTTCCGTCCGATGCCGGGCGTGGACGGAGGAGTACTGGCCATCCGGCGG CGGTCCGCGCCGCTCGTGGGCCAGGTGAAGACGTACCAGGACTTCGTACGCCAGGTGTTC ACCGGCAAGGGGAACGGGCTGAAGGAGATCCTGCGGCGGACCGGGCGGATCTCGCAGCGG GACCTGGCGACCTGGCTGCGGAGGAACGAGATCTCGCCGCACGCGCTGCCCAAGGACCTG AAGCCCGGGCAGTGGGCGTCGCTGTGGGAGCTGACCGGCGGCACGGCCGACGGATCCTTC GACGGTACGGCGGGCGGTGGCGCGGCCGGATCGCACGGGGCGGCTCGGGTCGGGGCCGGT CACCCGGGCGGCCGGGTGTCCGCGAGCCGGCGGGGCGTGCCGCAGGCGCGGCGCGGCCGG GGGCATGCGGTACGGAGCTCCACGGGGACCGAGCCGAGGTGGGGCAGGGGGCGGGCGGAG AGCGCGTGA PF00550 PP-binding PF00109 ketoacyl-synt PF02801 Ketoacyl-synt_C PF00698 Acyl_transf_1 PF00975 Thioesterase function transferase activity function hydrolase activity, acting on ester bonds function binding function catalytic activity function hydrolase activity function cofactor binding process organic acid metabolism process carboxylic acid metabolism process physiological process process fatty acid metabolism process fatty acid biosynthesis process metabolism process cellular metabolism process biosynthesis "
drug:(3R,5S,7R,12S,13R)-13-FORMYL-12,14-DIHYDROXY-3,5,7-TRIMETHYLTETRADECANOIC ACID	" experimental This compound belongs to the hydroxy fatty acids. These are fatty acids in which the chain bears an hydroxyl group. Hydroxy Fatty Acids Organic Compounds Lipids Fatty Acids and Conjugates Hydroxy Fatty Acids Fatty Alcohols Beta-hydroxy Aldehydes Branched Fatty Acids Polyols Secondary Alcohols Primary Alcohols Carboxylic Acids Polyamines Enolates fatty alcohol beta-hydroxy aldehyde secondary alcohol polyol primary alcohol carboxylic acid derivative polyamine enolate carboxylic acid alcohol aldehyde logP 2.96 ALOGPS logS -3.6 ALOGPS Water Solubility 7.69e-02 g/l ALOGPS logP 2.78 ChemAxon IUPAC Name (3R,5S,7R,12S,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradecanoic acid ChemAxon Traditional IUPAC Name (3R,5S,7R,12S,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradecanoic acid ChemAxon Molecular Weight 330.4596 ChemAxon Monoisotopic Weight 330.240624198 ChemAxon SMILES [H][C@@](C)(CCCC[C@]([H])(O)[C@@]([H])(CO)C=O)C[C@]([H])(C)C[C@@]([H])(C)CC(O)=O ChemAxon Molecular Formula C18H34O5 ChemAxon InChI InChI=1S/C18H34O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h11,13-17,20-21H,4-10,12H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,17+/m1/s1 ChemAxon InChIKey InChIKey=IXYKBBOQNSGWJZ-JJTUDDRGSA-N ChemAxon Polar Surface Area (PSA) 94.83 ChemAxon Refractivity 90.13 ChemAxon Polarizability 38.5 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 5.08 ChemAxon pKa (strongest basic) -2.7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10062720 PubChem Substance 99444211 ChemSpider 8238263 PDB F24 BE0004067 Hydroxymethylglutaryl-CoA synthase, cytoplasmic Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Hydroxymethylglutaryl-CoA synthase, cytoplasmic Lipid transport and metabolism This enzyme condenses acetyl-CoA with acetoacetyl-CoA to form HMG-CoA, which is the substrate for HMG-CoA reductase HMGCS1 5p14-p13 Cytoplasm None 5.05 57293.1 Human HUGO Gene Nomenclature Committee (HGNC) GNC:5007 GeneCards HMGCS1 GenBank Gene Database X66435 GenBank Protein Database 30009 UniProtKB Q01581 UniProt Accession HMCS1_HUMAN 3-hydroxy-3-methylglutaryl coenzyme A synthase HMG-CoA synthase >Hydroxymethylglutaryl-CoA synthase, cytoplasmic MPGSLPLNAEACWPKDVGIVALEIYFPSQYVDQAELEKYDGVDAGKYTIGLGQAKMGFCT DREDINSLCMTVVQNLMERNNLSYDCIGRLEVGTETIIDKSKSVKTNLMQLFEESGNTDI EGIDTTNACYGGTAAVFNAVNWIESSSWDGRYALVVAGDIAVYATGNARPTGGVGAVALL IGPNAPLIFERGLRGTHMQHAYDFYKPDMLSEYPIVDGKLSIQCYLSALDRCYSVYCKKI HAQWQKEGNDKDFTLNDFGFMIFHSPYCKLVQKSLARMLLNDFLNDQNRDKNSIYSGLEA FGDVKLEDTYFDRDVEKAFMKASSELFSQKTKASLLVSNQNGNMYTSSVYGSLASVLAQY SPQQLAGKRIGVFSYGSGLAATLYSLKVTQDATPGSALDKITASLCDLKSRLDSRTGVAP DVFAENMKLREDTHHLVNYIPQGSIDSLFEGTWYLVRVDEKHRRTYARRPTPNDDTLDEG VGLVHSNIATEHIPSPAKKVPRLPATAAEPEAAVISNGEH PF08540 HMG_CoA_synt_C PF01154 HMG_CoA_synt_N function catalytic activity function transferase activity function transferase activity, transferring acyl groups function transferase activity, transferring acyl groups, acyl groups converted into alkyl on transfer function hydroxymethylglutaryl-CoA synthase activity process metabolism process cellular metabolism process cofactor metabolism process coenzyme metabolism process acetyl-CoA metabolism process physiological process "
drug:(3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE	" experimental This compound belongs to the zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene. Zearalenones Organic Compounds Phenylpropanoids and Polyketides Macrolides and Analogues Zearalenones Hydroxybenzoic Acid Derivatives Methoxyphenols and Derivatives Anisoles Alkyl Aryl Ethers Ketones Carboxylic Acid Esters Secondary Alcohols 1,2-Diols Dialkyl Ethers Polyamines Enols hydroxybenzoic acid methoxyphenol phenol ether anisole alkyl aryl ether phenol derivative benzene ketone secondary alcohol carboxylic acid ester polyol 1,2-diol enol ether polyamine dialkyl ether carboxylic acid derivative carbonyl group alcohol logP 1.75 ALOGPS logS -3 ALOGPS Water Solubility 3.30e-01 g/l ALOGPS logP 2.57 ChemAxon IUPAC Name (3R,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7-dione ChemAxon Traditional IUPAC Name (3R,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-4,8,9,10-tetrahydro-3H-2-benzoxacyclotetradecine-1,7-dione ChemAxon Molecular Weight 362.3738 ChemAxon Monoisotopic Weight 362.136553058 ChemAxon SMILES [H][C@@]1(C)C\C=C\C(=O)[C@@]([H])(O)[C@@]([H])(O)C\C=C\C2=CC(OC)=CC(O)=C2C(=O)O1 ChemAxon Molecular Formula C19H22O7 ChemAxon InChI InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15+,18-/m1/s1 ChemAxon InChIKey InChIKey=NEQZWEXWOFPKOT-RCPUWQGCSA-N ChemAxon Polar Surface Area (PSA) 113.29 ChemAxon Refractivity 96.77 ChemAxon Polarizability 36.21 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 9.59 ChemAxon pKa (strongest basic) -3.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937092 PubChem Substance 99444259 PDB FRR BE0000923 Mitogen-activated protein kinase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Mitogen-activated protein kinase 1 Involved in MAP kinase activity Involved in both the initiation and regulation of meiosis, mitosis, and postmitotic functions in differentiated cells by phosphorylating a number of transcription factors such as ELK1. Phosphorylates EIF4EBP1; required for initiation of translation. Phosphorylates microtubule-associated protein 2 (MAP2). Phosphorylates SPZ1 MAPK1 22q11.2|22q11.21 None 6.99 41390.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6871 GenAtlas MAPK1 GeneCards MAPK1 GenBank Gene Database M84489 GenBank Protein Database 182191 UniProtKB P28482 UniProt Accession MK01_HUMAN EC 2.7.11.24 ERK-2 ERT1 Extracellular signal-regulated kinase 2 MAP kinase 2 MAPK 2 Mitogen-activated protein kinase 2 p42-MAPK >Mitogen-activated protein kinase 1 MAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFE HQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQH LSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDH TGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHI LGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHK RIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS >1083 bp ATGGCGGCGGCGGCGGCGGCGGGCGCGGGCCCGGAGATGGTCCGCGGGCAGGTGTTCGAC GTGGGGCCGCGCTACACCAACCTCTCGTACATCGGCGAGGGCGCCTACGGCATGGTGTGC TCTGCTTATGATAATGTCAACAAAGTTCGAGTAGCTATCAAGAAAATCAGCCCCTTTGAG CACCAGACCTACTGCCAGAGAACCCTGAGGGAGATAAAAATCTTACTGCGCTTCAGACAT GAGAACATCATTGGAATCAATGACATTATTCGAGCACCAACCATCGAGCAAATGAAAGAT GTATATATAGTACAGGACCTCATGGAAACAGATCTTTACAAGCTCTTGAAGACACAACAC CTCAGCAATGACCATATCTGCTATTTTCTCTACCAGATCCTCAGAGGGTTAAAATATATC CATTCAGCTAACGTTCTGCACCGTGACCTCAAGCCTTCCAACCTGCTGCTCAACACCACC TGTGATCTCAAGATCTGTGACTTTGGCCTGGCCCGTGTTGCAGATCCAGACCATGATCAC ACAGGGTTCCTGACAGAATATGTGGCCACACGTTGGTACAGGGCTCCAGAAATTATGTTG AATTCCAAGGGCTACACCAAGTCCATTGATATTTGGTCTGTAGGCTGCATTCTGGCAGAA ATGCTTTCCAACAGGCCCATCTTTCCAGGGAAGCATTATCTTGACCAGCTGAATCACATT TTGGGTATTCTTGGATCCCCATCACAAGAAGACCTGAATTGTATAATAAATTTAAAAGCT AGGAACTATTTGCTTTCTCTTCCACACAAAAATAAGGTGCCATGGAACAGGCTGTTCCCA AATGCTGACTCCAAAGCTCTGGACTTATTGGACAAAATGTTGACATTCAACCCACACAAG AGGATTGAAGTAGAACAGGCTCTGGCCCACCCATATCTGGAGCAGTATTACGACCCGAGT GACGAGCCCATCGCCGAAGCACCATTCAAGTTCGACATGGAATTGGATGACTTGCCTAAG GAAAAGCTAAAAGAACTAATTTTTGAAGAGACTGCTAGATTCCAGCCAGGATACAGATCT TAA PF00069 Pkinase function protein serine/threonine kinase activity function receptor signaling protein serine/threonine kinase activity function nucleotide binding function MAP kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation "
drug:(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE	" experimental This compound belongs to the n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. N-Benzylpiperidines Organic Compounds Heterocyclic Compounds Piperidines N-Benzylpiperidines Phenylimidazoles Benzodioxoles Phenol Ethers Alkyl Aryl Ethers N-substituted Imidazoles Tertiary Amines Polyamines Acetals 1-phenylimidazole benzodioxole phenol ether alkyl aryl ether n-substituted imidazole benzene azole imidazole tertiary amine acetal ether polyamine amine organonitrogen compound logP 3.16 ALOGPS logS -3.7 ALOGPS Water Solubility 7.37e-02 g/l ALOGPS logP 2.84 ChemAxon IUPAC Name (3S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(1H-imidazol-1-yl)phenoxy]piperidine ChemAxon Traditional IUPAC Name (3S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(imidazol-1-yl)phenoxy]piperidine ChemAxon Molecular Weight 377.4363 ChemAxon Monoisotopic Weight 377.173941617 ChemAxon SMILES [H][C@@]1(CCCN(CC2=CC3=C(OCO3)C=C2)C1)OC1=CC=C(C=C1)N1C=CN=C1 ChemAxon Molecular Formula C22H23N3O3 ChemAxon InChI InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1 ChemAxon InChIKey InChIKey=HHOPJGKEAIIIDF-FQEVSTJZSA-N ChemAxon Polar Surface Area (PSA) 48.75 ChemAxon Refractivity 116.08 ChemAxon Polarizability 41.33 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 8.16 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11740318 PubChem Substance 99443482 ChemSpider 9915025 PDB 342 BE0000005 Nitric oxide synthase, inducible Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, inducible Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions NOS2 17q11.2-q12 None 8.01 131119.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7873 GenAtlas NOS2A GeneCards NOS2A GenBank Gene Database L09210 GenBank Protein Database 292242 UniProtKB P35228 UniProt Accession NOS2_HUMAN EC 1.14.13.39 HEP- NOS Hepatocyte NOS Inducible NO synthase Inducible NOS iNOS NOS type II >Nitric oxide synthase, inducible MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLSKQQNESPQPL VETGKKSPESLVKLDATPLSSPRHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIM TPKSLTRGPRDKPTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQ LTGDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGNI RSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQLCIDLGWKPKYG RFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWFRELELKWYALPAVANMLLEVG GLEFPGCPFNGWYMGTEIGVRDFCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINI AVLHSFQKQNVTIMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEM LNYVLSPFYYYQVEAWKTHVWQDEKRRPKRREIPLKVLVKAVLFACMLMRKTMASRVRVT ILFATETGKSEALAWDLGALFSCAFNPKVVCMDKYRLSCLEEERLLLVVTSTFGNGDCPG NGEKLKKSLFMLKELNNKFRYAVFGLGSSMYPRFCAFAHDIDQKLSHLGASQLTPMGEGD ELSGQEDAFRSWAVQTFKAACETFDVRGKQHIQIPKLYTSNVTWDPHHYRLVQDSQPLDL SKALSSMHAKNVFTMRLKSRQNLQSPTSSRATILVELSCEDGQGLNYLPGEHLGVCPGNQ PALVQGILERVVDGPTPHQTVRLEALDESGSYWVSDKRLPPCSLSQALTYFLDITTPPTQ LLLQKLAQVATEEPERQRLEALCQPSEYSKWKFTNSPTFLEVLEEFPSLRVSAGFLLSQL PILKPRFYSISSSRDHTPTEIHLTVAVVTYHTRDGQGPLHHGVCSTWLNSLKPQDPVPCF VRNASGFHLPEDPSHPCILIGPGTGIAPFRSFWQQRLHDSQHKGVRGGRMTLVFGCRRPD EDHIYQEEMLEMAQKGVLHAVHTAYSRLPGKPKVYVQDILRQQLASEVLRVLHKEPGHLY VCGDVRMARDVAHTLKQLVAAKLKLNEEQVEDYFFQLKSQKRYHEDIFGAVFPYEAKKDR VAVQPSSLEMSAL >3462 bp ATGGCCTGTCCTTGGAAATTTCTGTTCAAGACCAAATTCCACCAGTATGCAATGAATGGG GAAAAAGACATCAACAACAATGTGGAGAAAGCCCCCTGTGCCACCTCCAGTCCAGTGACA CAGGATGACCTTCAGTATCACAACCTCAGCAAGCAGCAGAATGAGTCCCCGCAGCCCCTC GTGGAGACGGGAAAGAAGTCTCCAGAATCTCTGGTCAAGCTGGATGCAACCCCATTGTCC TCCCCACGGCATGTGAGGATCAAAAACTGGGGCAGCGGGATGACTTTCCAAGACACACTT CACCATAAGGCCAAAGGGATTTTAACTTGCAGGTCCAAATCTTGCCTGGGGTCCATTATG ACTCCCAAAAGTTTGACCAGAGGACCCAGGGACAAGCCTACCCCTCCAGATGAGCTTCTA CCTCAAGCTATCGAATTTGTCAACCAATATTACGGCTCCTTCAAAGAGGCAAAAATAGAG GAACATCTGGCCAGGGTGGAAGCGGTAACAAAGGAGATAGAAACAACAGGAACCTACCAA CTGACGGGAGATGAGCTCATCTTCGCCACCAAGCAGGCCTGGCGCAATGCCCCACGCTGC ATTGGGAGGATCCAGTGGTCCAACCTGCAGGTCTTCGATGCCCGCAGCTGTTCCACTGCC CGGGAAATGTTTGAACACATCTGCAGACACGTGCGTTACTCCACCAACAATGGCAACATC AGGTCGGCCATCACCGTGTTCCCCCAGCGGAGTGATGGCAAGCACGACTTCCGGGTGTGG AATGCTCAGCTCATCCGCTATGCTGGCTACCAGATGCCAGATGGCAGCATCAGAGGGGAC CCTGCCAACGTGGAATTCACTCAGCTGTGCATCGACCTGGGCTGGAAGCCCAAGTACGGC CGCTTCGATGTGGTCCCCCTGGTCCTGCAGGCCAATGGCCGTGACCCTGAGCTCTTCGAA ATCCCACCTGACCTTGTGCTTGAGGTGGCCATGGAACATCCCAAATACGAGTGGTTTCGG GAACTGGAGCTAAAGTGGTACGCCCTGCCTGCAGTGGCCAACATGCTGCTTGAGGTGGGC GGCCTGGAGTTCCCAGGGTGCCCCTTCAATGGCTGGTACATGGGCACAGAGATCGGAGTC CGGGACTTCTGTGACGTCCAGCGCTACAACATCCTGGAGGAAGTGGGCAGGAGAATGGGC CTGGAAACGCACAAGCTGGCCTCGCTCTGGAAAGACCAGGCTGTCGTTGAGATCAACATT GCTGTGATCCATAGTTTTCAGAAGCAGAATGTGACCATCATGGACCACCACTCGGCTGCA GAATCCTTCATGAAGTACATGCAGAATGAATACCGGTCCCGTGGGGGCTGCCCGGCAGAC TGGATTTGGCTGGTCCCTCCCATGTCTGGGAGCATCACCCCCGTGTTTCACCAGGAGATG CTGAACTACGTCCTGTCCCCTTTCTACTACTATCAGGTAGAGGCCTGGAAAACCCATGTC TGGCAGGACGAGAAGCGGAGACCCAAGAGAAGAGAGATTCCATTGAAAGTCTTGGTCAAA GCTGTGCTCTTTGCCTGTATGCTGATGCGCAAGACAATGGCGTCCCGAGTCAGAGTCACC ATCCTCTTTGCGACAGAGACAGGAAAATCAGAGGCGCTGGCCTGGGACCTGGGGGCCTTA TTCAGCTGTGCCTTCAACCCCAAGGTTGTCTGCATGGATAAGTACAGGCTGAGCTGCCTG GAGGAGGAACGGCTGCTGTTGGTGGTGACCAGTACGTTTGGCAATGGAGACTGCCCTGGC AATGGAGAGAAACTGAAGAAATCGCTCTTCATGCTGAAAGAGCTCAACAACAAATTCAGG TACGCTGTGTTTGGCCTCGGCTCCAGCATGTACCCTCGGTTCTGCGCCTTTGCTCATGAC ATTGATCAGAAGCTGTCCCACCTGGGGGCCTCTCAGCTCACCCCGATGGGAGAAGGGGAT GAGCTCAGTGGGCAGGAGGACGCCTTCCGCAGCTGGGCCGTGCAAACCTTCAAGGCAGCC TGTGAGACGTTTGATGTCCGAGGCAAACAGCACATTCAGATCCCCAAGCTCTACACCTCC AATGTGACCTGGGACCCGCACCACTACAGGCTCGTGCAGGACTCACAGCCTTTGGACCTC AGCAAAGCCCTCAGCAGCATGCATGCCAAGAACGTGTTCACCATGAGGCTCAAATCTCGG CAGAATCTACAAAGTCCGACATCCAGCCGTGCCACCATCCTGGTGGAACTCTCCTGTGAG GATGGCCAAGGCCTGAACTACCTGCCGGGGGAGCACCTTGGGGTTTGCCCAGGCAACCAG CCGGCCCTGGTCCAAGGCATCCTGGAGCGAGTGGTGGATGGCCCCACACCCCACCAGACA GTGCGCCTGGAGGACCTGGATGAGAGTGGCAGCTACTGGGTCAGTGACAAGAGGCTGCCC CCCTGCTCACTCAGCCAGGCCCTCACCTACTCCCCGGACATCACCACACCCCCAACCCAG CTGCTGCTCCAAAAGCTGGCCCAGGTGGCCACAGAAGAGCCTGAGAGACAGAGGCTGGAG GCCCTGTGCCAGCCCTCAGAGTACAGCAAGTGGAAGTTCACCAACAGCCCCACATTCCTG GAGGTGCTAGAGGAGTTCCCGTCCCTGCGGGTGTCTGCTGGCTTCCTGCTTTCCCAGCTC CCCATTCTGAAGCCCAGGTTCTACTCCATCAGCTCCTCCCGGGATCACACGCCCACGGAG ATCCACCTGACTGTGGCCGTGGTCACCTACCACACCGGAGATGGCCAGGGTCCCCTGCAC CACGGTGTCTGCAGCACATGGCTCAACAGCCTGAAGCCCCAAGACCCAGTGCCCTGCTTT GTGCGGAATGCCAGCGCCTTCCACCTCCCCGAGGATCCCTCCCATCCTTGCATCCTCATC GGGCCTGGCACAGGCATCGTGCCCTTCCGCAGTTTCTGGCAGCAACGGCTCCATGACTCC CAGCACAAGGGAGTGCGGGGAGGCCGCATGACCTTGGTGTTTGGGTGCCGCCGCCCAGAT GAGGACCACATCTACCAGGAGGAGATGCTGGAGATGGCCCAGAAGGGGGTGCTGCATGCG GTGCACACAGCCTATTCCCGCCTGCCTGGCAAGCCCAAGGTCTATGTTCAGGACATCCTG CGGCAGCAGCTGGCCAGCGAGGTGCTCCGTGTGCTCCACAAGGAGCCAGGCCACCTCTAT GTTTGCGGGGATGTGCGCATGGCCCGGGACGTGGCCCACACCCTGAAGCAGCTGGTGGCT GCCAAGCTGAAATTGAATGAGGAGCAGGTCGAGGACTATTTCTTTCAGCTCAAGAGCCAG AAGCGCTATCACGAAGATATCTTCGGTGCTGTATTTCCTTACGAGGCGAAGAAGGACAGG GTGGCGGTGCAGCCCAGCAGCCTGGAGATGTCAGCGCTCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport "
drug:(3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid	" experimental This compound belongs to the phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Phenylpyrrolidines Organic Compounds Heterocyclic Compounds Pyrrolidines Phenylpyrrolidines Aminophenols Oxoprolines Pyrrolidine Carboxylic Acids Tertiary Carboxylic Acid Amides Pyrroles Polyols Tertiary Amines Lactams Enols Enolates Carboxylic Acids Polyamines aminophenol oxoproline pyrrolidine carboxylic acid pyrrolidine carboxylic acid or derivative phenol derivative pyrrolidone benzene tertiary carboxylic acid amide pyrrole polyol tertiary amine lactam carboxamide group enolate polyamine carboxylic acid derivative carboxylic acid enol amine organonitrogen compound logP 0.72 ALOGPS logS -1.1 ALOGPS Water Solubility 1.58e+01 g/l ALOGPS logP 0.38 ChemAxon IUPAC Name (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid ChemAxon Traditional IUPAC Name (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid ChemAxon Molecular Weight 221.2093 ChemAxon Monoisotopic Weight 221.068807845 ChemAxon SMILES [H][C@]1(CN(C(=O)C1)C1=C(O)C=CC=C1)C(O)=O ChemAxon Molecular Formula C11H11NO4 ChemAxon InChI InChI=1S/C11H11NO4/c13-9-4-2-1-3-8(9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/t7-/m0/s1 ChemAxon InChIKey InChIKey=FPQOSKXLHCTVED-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 77.84 ChemAxon Refractivity 55 ChemAxon Polarizability 21.43 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.82 ChemAxon pKa (strongest basic) -4.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 756618 PubChem Substance 99443528 ChemSpider 661833 PDB 3GV BE0001358 Beta-lactamase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 9.07 41556.0 Escherichia coli (strain K12) GenBank Gene Database J01611 GenBank Protein Database 145267 UniProtKB P00811 UniProt Accession AMPC_ECOLI Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWG YADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVK PSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVK STIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSII NGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNY PNPARVDAAWQILNALQ >1134 bp ATGTTCAAAACGACGCTCTGCGCCTTATTAATTACCGCCTCTTGCTCCACATTTGCTGCC CCTCAACAAATCAACGATATTGTGCATCGCACAATTACCCCGCTTATAGAGCAACAAAAG ATCCCGGGTATGGCGGTGGCGGTAATTTATCAGGGTAAACCTTATTACTTTACCTGGGGC TATGCGGACATCGCCAAAAAGCAGCCCGTCACACAGCAAACGTTGTTTGAGTTAGGTTCG GTCAGCAAAACATTTACTGGCGTGCTTGGTGGCGACGCTATTGCTCGAGGGGAAATCAAG TTAAGCGATCCCACAACAAAATACTGGCCTGAACTTACCGCTAAACAGTGGAATGGGATC ACACTATTACATCTCGCAACCTACACTGCTGGCGGCCTGCCATTGCAGGTGCCGGATGAG GTGAAATCCTCAAGCGACTTGCTGCGCTTCTATCAAAACTGGCAGCCTGCATGGGCTCCA GGAACACAACGTCTGTATGCCAACTCCAGTATCGGTTTGTTCGGCGCACTGGCTGTGAAG CCGTCTGGTTTGAGTTTTGAGCAGGCGATGCAAACTCGTGTCTTCCAGCCACTCAAACTC AACCATACGTGGATTAATGTACCGCCCGCAGAAGAAAAGAATTACGCCTGGGGATATCGC GAAGGTAAGGCAGTGCATGTTTCGCCTGGGGCGTTAGATGCTGAAGCTTATGGTGTGAAG TCGACCATTGAAGATATGGCCCGCTGGGTGCAAAGCAATTTAAAACCCCTTGATATCAAT GAGAAAACGCTTCAACAAGGGATACAACTGGCACAATCTCGCTACTGGCAAACCGGCGAT ATGTATCAGGGCCTGGGCTGGGAAATGCTGGACTGGCCGGTAAATCCTGACAGCATCATT AACGGCAGTGACAATAAAATTGCACTGGCAGCACGCCCCGTAAAAGCGATTACGCCCCCA ACTCCTGCAGTACGCGCATCATGGGTACATAAAACAGGGGCGACCGGCGGATTTGGTAGC TATGTCGCGTTTATTCCAGAAAAAGAGCTGGGTATCGTGATGCTGGCAAACAAAAACTAT CCCAATCCAGCGAGAGTCGACGCCGCCTGGCAGATTCTTAACGCTCTACAGTAA PF00144 Beta-lactamase component periplasmic space (sensu Gram-negative Bacteria) component cell component periplasmic space function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism "
drug:(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid	" experimental This compound belongs to the phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Phenylpyrrolidines Organic Compounds Heterocyclic Compounds Pyrrolidines Phenylpyrrolidines Acetophenones Oxoprolines Pyrrolidine Carboxylic Acids Benzoyl Derivatives Pyrroles Tertiary Carboxylic Acid Amides Tertiary Amines Ketones Lactams Carboxylic Acids Polyamines Enolates acetophenone pyrrolidine carboxylic acid pyrrolidine carboxylic acid or derivative benzoyl oxoproline benzene pyrrolidone tertiary carboxylic acid amide pyrrole tertiary amine ketone lactam carboxamide group enolate polyamine carboxylic acid carboxylic acid derivative carbonyl group amine organonitrogen compound logP 0.75 ALOGPS logS -2.2 ALOGPS Water Solubility 1.43e+00 g/l ALOGPS logP 0.24 ChemAxon IUPAC Name (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid ChemAxon Traditional IUPAC Name (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid ChemAxon Molecular Weight 247.2466 ChemAxon Monoisotopic Weight 247.084457909 ChemAxon SMILES [H][C@]1(CN(C(=O)C1)C1=CC=C(C=C1)C(C)=O)C(O)=O ChemAxon Molecular Formula C13H13NO4 ChemAxon InChI InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1 ChemAxon InChIKey InChIKey=SQGYWRZISBCKMW-JTQLQIEISA-N ChemAxon Polar Surface Area (PSA) 74.68 ChemAxon Refractivity 63.42 ChemAxon Polarizability 25.17 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.63 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 2376771 PubChem Substance 99444296 ChemSpider 1775492 PDB GF7 BE0001358 Beta-lactamase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 9.07 41556.0 Escherichia coli (strain K12) GenBank Gene Database J01611 GenBank Protein Database 145267 UniProtKB P00811 UniProt Accession AMPC_ECOLI Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWG YADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVK PSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVK STIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSII NGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNY PNPARVDAAWQILNALQ >1134 bp ATGTTCAAAACGACGCTCTGCGCCTTATTAATTACCGCCTCTTGCTCCACATTTGCTGCC CCTCAACAAATCAACGATATTGTGCATCGCACAATTACCCCGCTTATAGAGCAACAAAAG ATCCCGGGTATGGCGGTGGCGGTAATTTATCAGGGTAAACCTTATTACTTTACCTGGGGC TATGCGGACATCGCCAAAAAGCAGCCCGTCACACAGCAAACGTTGTTTGAGTTAGGTTCG GTCAGCAAAACATTTACTGGCGTGCTTGGTGGCGACGCTATTGCTCGAGGGGAAATCAAG TTAAGCGATCCCACAACAAAATACTGGCCTGAACTTACCGCTAAACAGTGGAATGGGATC ACACTATTACATCTCGCAACCTACACTGCTGGCGGCCTGCCATTGCAGGTGCCGGATGAG GTGAAATCCTCAAGCGACTTGCTGCGCTTCTATCAAAACTGGCAGCCTGCATGGGCTCCA GGAACACAACGTCTGTATGCCAACTCCAGTATCGGTTTGTTCGGCGCACTGGCTGTGAAG CCGTCTGGTTTGAGTTTTGAGCAGGCGATGCAAACTCGTGTCTTCCAGCCACTCAAACTC AACCATACGTGGATTAATGTACCGCCCGCAGAAGAAAAGAATTACGCCTGGGGATATCGC GAAGGTAAGGCAGTGCATGTTTCGCCTGGGGCGTTAGATGCTGAAGCTTATGGTGTGAAG TCGACCATTGAAGATATGGCCCGCTGGGTGCAAAGCAATTTAAAACCCCTTGATATCAAT GAGAAAACGCTTCAACAAGGGATACAACTGGCACAATCTCGCTACTGGCAAACCGGCGAT ATGTATCAGGGCCTGGGCTGGGAAATGCTGGACTGGCCGGTAAATCCTGACAGCATCATT AACGGCAGTGACAATAAAATTGCACTGGCAGCACGCCCCGTAAAAGCGATTACGCCCCCA ACTCCTGCAGTACGCGCATCATGGGTACATAAAACAGGGGCGACCGGCGGATTTGGTAGC TATGTCGCGTTTATTCCAGAAAAAGAGCTGGGTATCGTGATGCTGGCAAACAAAAACTAT CCCAATCCAGCGAGAGTCGACGCCGCCTGGCAGATTCTTAACGCTCTACAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic "
drug:(3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Pyrrolidinecarboxamides Pyrrolidones Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Carboxylic Acid Amides Cyclic Alcohols and Derivatives Lactams Enolates Polyamines Carboxylic Acids pyrrolidine-3-carboxamide pyrrolidine carboxylic acid or derivative pyrrolidone pyrrolidine tertiary carboxylic acid amide cyclic alcohol lactam tertiary amine carboxamide group secondary carboxylic acid amide carboxylic acid derivative polyamine carboxylic acid enolate amine organonitrogen compound logP 2.95 ALOGPS logS -3 ALOGPS Water Solubility 3.10e-01 g/l ALOGPS logP 2.26 ChemAxon IUPAC Name (3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide ChemAxon Traditional IUPAC Name (3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide ChemAxon Molecular Weight 286.3688 ChemAxon Monoisotopic Weight 286.168127958 ChemAxon SMILES [H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=CC=CC=C1 ChemAxon Molecular Formula C17H22N2O2 ChemAxon InChI InChI=1S/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1 ChemAxon InChIKey InChIKey=BVUSHGJZBZMDML-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 49.41 ChemAxon Refractivity 82.53 ChemAxon Polarizability 31.43 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.96 ChemAxon pKa (strongest basic) -0.59 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 40149 PubChem Compound 2266114 PubChem Substance 99443626 ChemSpider 1694059 PDB 566 BE0000332 Enoyl-[acyl-carrier-protein] reductase [NADH] Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Enoyl-[acyl-carrier-protein] reductase [NADH] Lipid transport and metabolism Involved in the resistance against the antituberculosis drugs isoniazid and ethionamide inhA None 6.02 28528.0 Mycobacterium tuberculosis GenBank Gene Database BX842576 GenBank Protein Database 1524230 UniProtKB P0A5Y6 UniProt Accession INHA_MYCTU EC 1.3.1.9 NADH- dependent enoyl-ACP reductase >Enoyl-[acyl-carrier-protein] reductase [NADH] MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPL LELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGI HISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAG KYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAK TVCALLSDWLPATTGDIIYADGGAHTQLL >810 bp ATGACAGGACTGCTGGACGGCAAACGGATTCTGGTTAGCGGAATCATCACCGACTCGTCG ATCGCGTTTCACATCGCACGGGTAGCCCAGGAGCAGGGCGCCCAGCTGGTGCTCACCGGG TTCGACCGGCTGCGGCTGATTCAGCGCATCACCGACCGGCTGCCGGCAAAGGCCCCGCTG CTCGAACTCGACGTGCAAAACGAGGAGCACCTGGCCAGCTTGGCCGGCCGGGTGACCGAG GCGATCGGGGCGGGCAACAAGCTCGACGGGGTGGTGCATTCGATTGGGTTCATGCCGCAG ACCGGGATGGGCATCAACCCGTTCTTCGACGCGCCCTACGCGGATGTGTCCAAGGGCATC CACATCTCGGCGTATTCGTATGCTTCGATGGCCAAGGCGCTGCTGCCGATCATGAACCCC GGAGGTTCCATCGTCGGCATGGACTTCGACCCGAGCCGGGCGATGCCGGCCTACAACTGG ATGACGGTCGCCAAGAGCGCGTTGGAGTCGGTCAACAGGTTCGTGGCGCGCGAGGCCGGC AAGTACGGTGTGCGTTCGAATCTCGTTGCCGCAGGCCCTATCCGGACGCTGGCGATGAGT GCGATCGTCGGCGGTGCGCTCGGCGAGGAGGCCGGCGCCCAGATCCAGCTGCTCGAGGAG GGCTGGGATCAGCGCGCTCCGATCGGCTGGAACATGAAGGATGCGACGCCGGTCGCCAAG ACGGTGTGCGCGCTGCTGTCTGACTGGCTGCCGGCGACCACGGGTGACATCATCTACGCC GACGGCGGCGCGCACACCCAATTGCTCTAG function oxidoreductase activity function catalytic activity process metabolism process physiological process "
drug:(3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Dichlorobenzenes Pyrrolidinecarboxamides Aryl Chlorides Pyrrolidones Tertiary Carboxylic Acid Amides Secondary Carboxylic Acid Amides Tertiary Amines Lactams Enolates Polyamines Carboxylic Acids Organochlorides 1,3-dichlorobenzene pyrrolidine carboxylic acid or derivative pyrrolidine-3-carboxamide chlorobenzene pyrrolidone aryl halide aryl chloride tertiary carboxylic acid amide pyrrolidine carboxamide group lactam tertiary amine secondary carboxylic acid amide polyamine carboxylic acid carboxylic acid derivative enolate organohalogen amine organonitrogen compound organochloride logP 4.01 ALOGPS logS -4.3 ALOGPS Water Solubility 1.78e-02 g/l ALOGPS logP 3.46 ChemAxon IUPAC Name (3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide ChemAxon Traditional IUPAC Name (3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide ChemAxon Molecular Weight 355.259 ChemAxon Monoisotopic Weight 354.090183308 ChemAxon SMILES [H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=CC(Cl)=CC(Cl)=C1 ChemAxon Molecular Formula C17H20Cl2N2O2 ChemAxon InChI InChI=1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/t11-/m0/s1 ChemAxon InChIKey InChIKey=YUFADRZDHJKVOT-NSHDSACASA-N ChemAxon Polar Surface Area (PSA) 49.41 ChemAxon Refractivity 92.14 ChemAxon Polarizability 36.84 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.36 ChemAxon pKa (strongest basic) -0.59 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 1283969 PubChem Substance 99443659 ChemSpider 1077055 PDB 641 BE0000332 Enoyl-[acyl-carrier-protein] reductase [NADH] Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Enoyl-[acyl-carrier-protein] reductase [NADH] Lipid transport and metabolism Involved in the resistance against the antituberculosis drugs isoniazid and ethionamide inhA None 6.02 28528.0 Mycobacterium tuberculosis GenBank Gene Database BX842576 GenBank Protein Database 1524230 UniProtKB P0A5Y6 UniProt Accession INHA_MYCTU EC 1.3.1.9 NADH- dependent enoyl-ACP reductase >Enoyl-[acyl-carrier-protein] reductase [NADH] MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPL LELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGI HISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAG KYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAK TVCALLSDWLPATTGDIIYADGGAHTQLL >810 bp ATGACAGGACTGCTGGACGGCAAACGGATTCTGGTTAGCGGAATCATCACCGACTCGTCG ATCGCGTTTCACATCGCACGGGTAGCCCAGGAGCAGGGCGCCCAGCTGGTGCTCACCGGG TTCGACCGGCTGCGGCTGATTCAGCGCATCACCGACCGGCTGCCGGCAAAGGCCCCGCTG CTCGAACTCGACGTGCAAAACGAGGAGCACCTGGCCAGCTTGGCCGGCCGGGTGACCGAG GCGATCGGGGCGGGCAACAAGCTCGACGGGGTGGTGCATTCGATTGGGTTCATGCCGCAG ACCGGGATGGGCATCAACCCGTTCTTCGACGCGCCCTACGCGGATGTGTCCAAGGGCATC CACATCTCGGCGTATTCGTATGCTTCGATGGCCAAGGCGCTGCTGCCGATCATGAACCCC GGAGGTTCCATCGTCGGCATGGACTTCGACCCGAGCCGGGCGATGCCGGCCTACAACTGG ATGACGGTCGCCAAGAGCGCGTTGGAGTCGGTCAACAGGTTCGTGGCGCGCGAGGCCGGC AAGTACGGTGTGCGTTCGAATCTCGTTGCCGCAGGCCCTATCCGGACGCTGGCGATGAGT GCGATCGTCGGCGGTGCGCTCGGCGAGGAGGCCGGCGCCCAGATCCAGCTGCTCGAGGAG GGCTGGGATCAGCGCGCTCCGATCGGCTGGAACATGAAGGATGCGACGCCGGTCGCCAAG ACGGTGTGCGCGCTGCTGTCTGACTGGCTGCCGGCGACCACGGGTGACATCATCTACGCC GACGGCGGCGCGCACACCCAATTGCTCTAG function oxidoreductase activity function catalytic activity process metabolism process physiological process "
drug:(3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDINE-3-THIOL	" experimental This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzenesulfonamides Phenol Ethers Alkyl Aryl Ethers Sulfonyls Pyrrolidines Sulfonamides Alkylthiols Polyamines phenol ether alkyl aryl ether sulfonamide sulfonic acid derivative sulfonyl pyrrolidine polyamine ether alkylthiol organonitrogen compound logP 3 ALOGPS logS -4.2 ALOGPS Water Solubility 1.77e-02 g/l ALOGPS logP 2.26 ChemAxon IUPAC Name (3S)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrrolidine-3-thiol ChemAxon Traditional IUPAC Name (3S)-1-[4-(but-2-yn-1-yloxy)benzenesulfonyl]pyrrolidine-3-thiol ChemAxon Molecular Weight 311.42 ChemAxon Monoisotopic Weight 311.064984795 ChemAxon SMILES [H][C@]1(S)CCN(C1)S(=O)(=O)C1=CC=C(OCC#CC)C=C1 ChemAxon Molecular Formula C14H17NO3S2 ChemAxon InChI InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1 ChemAxon InChIKey InChIKey=BLIQFUCBRCDFAI-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 46.61 ChemAxon Refractivity 82.57 ChemAxon Polarizability 32.65 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 9.92 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9861547 PubChem Substance 99443414 ChemSpider 8037243 PDB 283 BE0003754 Disintegrin and metalloproteinase domain-containing protein 17 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Disintegrin and metalloproteinase domain-containing protein 17 Involved in integrin binding Cleaves the membrane-bound precursor of TNF-alpha to its mature soluble form. Responsible for the proteolytic release of several other cell-surface proteins, including p75 TNF-receptor, interleukin 1 receptor type II, p55 TNF-receptor, transforming growth factor-alpha, L-selectin, growth hormone receptor, MUC1 and the amyloid precursor protein. Also involved in the activation of Notch pathway (By similarity) ADAM17 2p25 Membrane 672-692 5.5 93020.2 Human HUGO Gene Nomenclature Committee (HGNC) GNC:195 GeneCards ADAM17 GenBank Gene Database U86755 GenBank Protein Database 1857673 UniProtKB P78536 UniProt Accession ADA17_HUMAN ADAM 17 CD156b antigen Snake venom-like protease TNF-alpha convertase TNF-alpha-converting enzyme >Disintegrin and metalloproteinase domain-containing protein 17 MRQSLLFLTSVVPFVLAPRPPDDPGFGPHQRLEKLDSLLSDYDILSLSNIQQHSVRKRDL QTSTHVETLLTFSALKRHFKLYLTSSTERFSQNFKVVVVDGKNESEYTVKWQDFFTGHVV GEPDSRVLAHIRDDDVIIRINTDGAEYNIEPLWRFVNDTKDKRMLVYKSEDIKNVSRLQS PKVCGYLKVDNEELLPKGLVDREPPEELVHRVKRRADPDPMKNTCKLLVVADHRFYRYMG RGEESTTTNYLIELIDRVDDIYRNTSWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNM AKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANS HGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGL AECAPNEDQGGKYVMYPIAVSGDHENNKMFSNCSKQSIYKTIESKAQECFQERSNKVCGN SRVDEGEECDPGIMYLNNDTCCNSDCTLKEGVQCSDRNSPCCKNCQFETAQKKCQEAINA TCKGVSYCTGNSSECPPPGNAEDDTVCLDLGKCKDGKCIPFCEREQQLESCACNETDNSC KVCCRDLSGRCVPYVDAEQKNLFLRKGKPCTVGFCDMNGKCEKRVQDVIERFWDFIDQLS INTFGKFLADNIVGSVLVFSLIFWIPFSILVHCVDKKLDKQYESLSLFHPSNVEMLSSMD SASVRIIKPFPAPQTPGRLQPAPVIPSAPAAPKLDHQRMDTIQEDPSTDSHMDEDGFEKD PFPNSSTAAKSFEDLTDHPVTRSEKAASFKLQRQNRVDSKETEC >2475 bp ATGAGGCAGTCTCTCCTATTCCTGACCAGCGTGGTTCCTTTCGTGCTGGCGCCGCGACCT CCGGATGACCCGGGCTTCGGCCCCCACCAGAGACTCGAGAAGCTTGATTCTTTGCTCTCA GACTACGATATTCTCTCTTTATCTAATATCCAGCAGCATTCGGTAAGAAAAAGAGATCTA CAGACTTCAACACATGTAGAAACACTACTAACTTTTTCAGCTTTGAAAAGGCATTTTAAA TTATACCTGACATCAAGTACTGAACGTTTTTCACAAAATTTCAAGGTCGTGGTGGTGGAT GGTAAAAACGAAAGCGAGTACACTGTAAAATGGCAGGACTTCTTCACTGGACACGTGGTT GGTGAGCCTGACTCTAGGGTTCTAGCCCACATAAGAGATGATGATGTTATAATCAGAATC AACACAGATGGGGCCGAATATAACATAGAGCCACTTTGGAGATTTGTTAATGATACCAAA GACAAAAGAATGTTAGTTTATAAATCTGAAGATATCAAGAATGTTTCACGTTTGCAGTCT CCAAAAGTGTGTGGTTATTTAAAAGTGGATAATGAAGAGTTGCTCCCAAAAGGGTTAGTA GACAGAGAACCACCTGAAGAGCTTGTTCATCGAGTGAAAAGAAGAGCTGACCCAGATCCC ATGAAGAACACGTGTAAATTATTGGTGGTAGCAGATCATCGCTTCTACAGATACATGGGC AGAGGGGAAGAGAGTACAACTACAAATTACTTAATAGAGCTAATTGACAGAGTTGATGAC ATCTATCGGAACACTTCATGGGATAATGCAGGTTTTAAAGGCTATGGAATACAGATAGAG CAGATTCGCATTCTCAAGTCTCCACAAGAGGTAAAACCTGGTGAAAAGCACTACAACATG GCAAAAAGTTACCCAAATGAAGAAAAGGATGCTTGGGATGTGAAGATGTTGCTAGAGCAA TTTAGCTTTGATATAGCTGAGGAAGCATCTAAAGTTTGCTTGGCACACCTTTTCACATAC CAAGATTTTGATATGGGAACTCTTGGATTAGCTTATGTTGGCTCTCCCAGAGCAAACAGC CATGGAGGTGTTTGTCCAAAGGCTTATTATAGCCCAGTTGGGAAGAAAAATATCTATTTG AATAGTGGTTTGACGAGCACAAAGAATTATGGTAAAACCATCCTTACAAAGGAAGCTGAC CTGGTTACAACTCATGAATTGGGACATAATTTTGGAGCAGAACATGATCCGGATGGTCTA GCAGAATGTGCCCCGAATGAGGACCAGGGAGGGAAATATGTCATGTATCCCATAGCTGTG AGTGGCGATCACGAGAACAATAAGATGTTTTCAAACTGCAGTAAACAATCAATCTATAAG ACCATTGAAAGTAAGGCCCAGGAGTGTTTTCAAGAACGCAGCAATAAAGTTTGTGGGAAC TCGAGGGTGGATGAAGGAGAAGAGTGTGATCCTGGCATCATGTATCTGAACAACGACACC TGCTGCAACAGCGACTGCACGTTGAAGGAAGGTGTCCAGTGCAGTGACAGGAACAGTCCT TGCTGTAAAAACTGTCAGTTTGAGACTGCCCAGAAGAAGTGCCAGGAGGCGATTAATGCT ACTTGCAAAGGCGTGTCCTACTGCACAGGTAATAGCAGTGAGTGCCCGCCTCCAGGAAAT GCTGAAGATGACACTGTTTGCTTGGATCTTGGCAAGTGTAAGGATGGGAAATGCATCCCT TTCTGCGAGAGGGAACAGCAGCTGGAGTCCTGTGCATGTAATGAAACTGACAACTCCTGC AAGGTGTGCTGCAGGGACCTTTCTGGCCGCTGTGTGCCCTATGTCGATGCTGAACAAAAG AACTTATTTTTGAGGAAAGGAAAGCCCTGTACAGTAGGATTTTGTGACATGAATGGCAAA TGTGAGAAACGAGTACAGGATGTAATTGAACGATTTTGGGATTTCATTGACCAGCTGAGC ATCAATACTTTTGGAAAGTTTTTAGCAGACAACATCGTTGGGTCTGTCCTGGTTTTCTCC TTGATATTTTGGATTCCTTTCAGCATTCTTGTCCATTGTGTGGATAAGAAATTGGATAAA CAGTATGAATCTCTGTCTCTGTTTCACCCCAGTAACGTCGAAATGCTGAGCAGCATGGAT TCTGCATCGGTTCGCATTATCAAACCCTTTCCTGCGCCCCAGACTCCAGGCCGCCTGCAG CCTGCCCCTGTGATCCCTTCGGCGCCAGCAGCTCCAAAACTGGACCACCAGAGAATGGAC ACCATCCAGGAAGACCCCAGCACAGACTCACATATGGACGAGGATGGGTTTGAGAAGGAC CCCTTCCCAAATAGCAGCACAGCTGCCAAGTCATTTGAGGATCTCACGGACCATCCGGTC ACCAGAAGTGAAAAGGCTGCCTCCTTTAAACTGCAGCGTCAGAATCGTGTTGACAGCAAA GAAACAGAGTGCTAA PF01421 Reprolysin PF00200 Disintegrin component extracellular matrix component extracellular matrix (sensu Metazoa) function catalytic activity function peptidase activity function hydrolase activity function endopeptidase activity function ion binding function metallopeptidase activity function cation binding function metalloendopeptidase activity function transition metal ion binding function zinc ion binding function binding process cellular protein metabolism process metabolism process macromolecule metabolism process proteolysis process physiological process process protein metabolism "
drug:(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide	" experimental This compound belongs to the benzothiadiazines. These are organic compounds containing a benzene fused to a thiadiazine ring (a six-member ring with two nitrogen atoms and a sulfur atom). Benzothiadiazines Organic Compounds Heterocyclic Compounds Thiadiazines Benzothiadiazines Benzenesulfonamides Toluenes Piperazines Diazinanes Sulfonyls Sulfonamides Tertiary Amines Polyamines Secondary Amines toluene piperazine 1,4-diazinane benzene sulfonyl sulfonic acid derivative sulfonamide tertiary amine polyamine secondary amine organonitrogen compound amine logP 1.01 ALOGPS logS -3.1 ALOGPS Water Solubility 3.00e-01 g/l ALOGPS logP 1.4 ChemAxon IUPAC Name (3S)-3-cyclopentyl-6-methyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione ChemAxon Traditional IUPAC Name (3S)-3-cyclopentyl-6-methyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione ChemAxon Molecular Weight 428.569 ChemAxon Monoisotopic Weight 428.155196784 ChemAxon SMILES [H][C@@]1(NC2=CC(C)=C(C=C2S(=O)(=O)N1)S(=O)(=O)N1CCN(C)CC1)C1CCCC1 ChemAxon Molecular Formula C18H28N4O4S2 ChemAxon InChI InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1 ChemAxon InChIKey InChIKey=CUMKMTBOHBENJI-SFHVURJKSA-N ChemAxon Polar Surface Area (PSA) 98.82 ChemAxon Refractivity 110.32 ChemAxon Polarizability 44.71 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.02 ChemAxon pKa (strongest basic) 5.97 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 44129629 PubChem Substance 99444774 PDB NS3 BE0000829 Glutamate receptor 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component cell component membrane function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity process transport process ion transport process physiological process process cellular physiological process "
drug:(3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione	" experimental This compound belongs to the indoles and derivatives. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indoles and Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives o-Quinones o-Benzoquinones Pyrrolidines Secondary Alcohols Tertiary Amines Polyamines Enamines o-quinone quinone o-benzoquinone pyrrolidine ketone tertiary amine secondary alcohol polyamine enamine organonitrogen compound amine alcohol carbonyl group logP 0.08 ALOGPS logS -0.42 ALOGPS Water Solubility 6.80e+01 g/l ALOGPS logP -0.31 ChemAxon IUPAC Name (3S)-3-hydroxy-1-methyl-2,3,5,6-tetrahydro-1H-indole-5,6-dione ChemAxon Traditional IUPAC Name (3S)-3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione ChemAxon Molecular Weight 179.1727 ChemAxon Monoisotopic Weight 179.058243159 ChemAxon SMILES [H][C@@]1(O)CN(C)C2=CC(=O)C(=O)C=C12 ChemAxon Molecular Formula C9H9NO3 ChemAxon InChI InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1 ChemAxon InChIKey InChIKey=RPHLQSHHTJORHI-SECBINFHSA-N ChemAxon Polar Surface Area (PSA) 57.61 ChemAxon Refractivity 48.56 ChemAxon Polarizability 17.39 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.09 ChemAxon pKa (strongest basic) 3.88 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23270857 PubChem Substance 99443810 ChemSpider 10430889 PDB AD1 BE0000220 Ribosyldihydronicotinamide dehydrogenase [quinone] Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ribosyldihydronicotinamide dehydrogenase [quinone] Involved in oxidoreductase activity The enzyme apparently serves as a quinone reductase in connection with conjugation reactions of hydroquinones involved in detoxification pathways as well as in biosynthetic processes such as the vitamin K-dependent gamma-carboxylation of glutamate residues in prothrombin synthesis NQO2 6pter-q12 Cytoplasm None 6.24 25822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7856 GenAtlas NQO2 GeneCards NQO2 GenBank Gene Database J02888 GenBank Protein Database 190818 UniProtKB P16083 UniProt Accession NQO2_HUMAN EC 1.10.99.2 NRH dehydrogenase [quinone] 2 NRH:quinone oxidoreductase 2 QR2 Quinone reductase 2 >Ribosyldihydronicotinamide dehydrogenase [quinone] AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLS NPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVL CQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCG FKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ >696 bp ATGGCAGGTAAGAAAGTACTCATTGTCTATGCACACCAGGAACCCAAGTCTTTCAACGGA TCCTTGAAGAATGTGGCTGTAGATGAACTGAGCAGGCAGGGCTGCACCGTCACAGTGTCT GATTTGTATGCCATGAACTTTGAGCCGAGGGCCACAGACAAAGATATCACTGGTACTCTT TCTAATCCTGAGGTTTTCAATTATGGAGTGGAAACCCACGAAGCCTACAAGCAAAGGTCT CTGGCTAGCGACATCACTGATGAGCAGAAAAAGGTTCGGGAGGCTGACCTAGTGATATTT CAGTTCCCGCTGTACTGGTTCAGCGTGCCGGCCATCCTGAAGGGCTGGATGGATAGGGTG CTGTGCCAGGGCTTTGCCTTTGACATCCCAGGATTCTACGATTCCGGTTTGCTCCAGGGT AAACTAGCGCTCCTTTCCGTAACCACGGGAGGCACGGCCGAGATGTACACGAAGACAGGA GTCAATGGAGATTCTCGATACTTCCTGTGGCCACTCCAGCATGGCACATTACACTTCTGT GGATTTAAAGTCCTTGCCCCTCAGATCAGCTTTGCTCCTGAAATTGCATCCGAAGAAGAA AGAAAGGGGATGGTGGCTGCGTGGTCCCAGAGGCTGCAGACCATCTGGAAGGAAGAGCCC ATCCCCTGCACAGCCCACTGGCACTTCGGGCAATAA PF02525 Flavodoxin_2 function oxidoreductase activity function oxidoreductase activity, acting on NADH or NADPH function NAD(P)H dehydrogenase (quinone) activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "
drug:(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE	" experimental This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzenesulfonamides Phenol Ethers Alkyl Aryl Ethers Thiomorpholines 1,4-Thiazines Sulfonamides Sulfonyls Hydroxamic Acids Enolates Thioethers Polyamines phenol ether alkyl aryl ether 1,4-thiazinane para-thiazine sulfonyl sulfonic acid derivative sulfonamide hydroxamic acid carboxamide group polyamine ether thioether enolate carboxylic acid derivative amine organonitrogen compound logP 2.18 ALOGPS logS -4.4 ALOGPS Water Solubility 1.68e-02 g/l ALOGPS logP 1.82 ChemAxon IUPAC Name (3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide ChemAxon Traditional IUPAC Name (3S)-4-[4-(but-2-yn-1-yloxy)benzenesulfonyl]-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide ChemAxon Molecular Weight 398.497 ChemAxon Monoisotopic Weight 398.097013204 ChemAxon SMILES [H][C@]1(N(CCSC1(C)C)S(=O)(=O)C1=CC=C(OCC#CC)C=C1)C(=O)NO ChemAxon Molecular Formula C17H22N2O5S2 ChemAxon InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 ChemAxon InChIKey InChIKey=CVZIHNYAZLXRRS-HNNXBMFYSA-N ChemAxon Polar Surface Area (PSA) 95.94 ChemAxon Refractivity 101.33 ChemAxon Polarizability 40.54 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.7 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288615 PubChem Substance 99444435 ChemSpider 4450742 PDB IH6 BE0003754 Disintegrin and metalloproteinase domain-containing protein 17 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Disintegrin and metalloproteinase domain-containing protein 17 Involved in integrin binding Cleaves the membrane-bound precursor of TNF-alpha to its mature soluble form. Responsible for the proteolytic release of several other cell-surface proteins, including p75 TNF-receptor, interleukin 1 receptor type II, p55 TNF-receptor, transforming growth factor-alpha, L-selectin, growth hormone receptor, MUC1 and the amyloid precursor protein. Also involved in the activation of Notch pathway (By similarity) ADAM17 2p25 Membrane 672-692 5.5 93020.2 Human HUGO Gene Nomenclature Committee (HGNC) GNC:195 GeneCards ADAM17 GenBank Gene Database U86755 GenBank Protein Database 1857673 UniProtKB P78536 UniProt Accession ADA17_HUMAN ADAM 17 CD156b antigen Snake venom-like protease TNF-alpha convertase TNF-alpha-converting enzyme >Disintegrin and metalloproteinase domain-containing protein 17 MRQSLLFLTSVVPFVLAPRPPDDPGFGPHQRLEKLDSLLSDYDILSLSNIQQHSVRKRDL QTSTHVETLLTFSALKRHFKLYLTSSTERFSQNFKVVVVDGKNESEYTVKWQDFFTGHVV GEPDSRVLAHIRDDDVIIRINTDGAEYNIEPLWRFVNDTKDKRMLVYKSEDIKNVSRLQS PKVCGYLKVDNEELLPKGLVDREPPEELVHRVKRRADPDPMKNTCKLLVVADHRFYRYMG RGEESTTTNYLIELIDRVDDIYRNTSWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNM AKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANS HGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGL AECAPNEDQGGKYVMYPIAVSGDHENNKMFSNCSKQSIYKTIESKAQECFQERSNKVCGN SRVDEGEECDPGIMYLNNDTCCNSDCTLKEGVQCSDRNSPCCKNCQFETAQKKCQEAINA TCKGVSYCTGNSSECPPPGNAEDDTVCLDLGKCKDGKCIPFCEREQQLESCACNETDNSC KVCCRDLSGRCVPYVDAEQKNLFLRKGKPCTVGFCDMNGKCEKRVQDVIERFWDFIDQLS INTFGKFLADNIVGSVLVFSLIFWIPFSILVHCVDKKLDKQYESLSLFHPSNVEMLSSMD SASVRIIKPFPAPQTPGRLQPAPVIPSAPAAPKLDHQRMDTIQEDPSTDSHMDEDGFEKD PFPNSSTAAKSFEDLTDHPVTRSEKAASFKLQRQNRVDSKETEC >2475 bp ATGAGGCAGTCTCTCCTATTCCTGACCAGCGTGGTTCCTTTCGTGCTGGCGCCGCGACCT CCGGATGACCCGGGCTTCGGCCCCCACCAGAGACTCGAGAAGCTTGATTCTTTGCTCTCA GACTACGATATTCTCTCTTTATCTAATATCCAGCAGCATTCGGTAAGAAAAAGAGATCTA CAGACTTCAACACATGTAGAAACACTACTAACTTTTTCAGCTTTGAAAAGGCATTTTAAA TTATACCTGACATCAAGTACTGAACGTTTTTCACAAAATTTCAAGGTCGTGGTGGTGGAT GGTAAAAACGAAAGCGAGTACACTGTAAAATGGCAGGACTTCTTCACTGGACACGTGGTT GGTGAGCCTGACTCTAGGGTTCTAGCCCACATAAGAGATGATGATGTTATAATCAGAATC AACACAGATGGGGCCGAATATAACATAGAGCCACTTTGGAGATTTGTTAATGATACCAAA GACAAAAGAATGTTAGTTTATAAATCTGAAGATATCAAGAATGTTTCACGTTTGCAGTCT CCAAAAGTGTGTGGTTATTTAAAAGTGGATAATGAAGAGTTGCTCCCAAAAGGGTTAGTA GACAGAGAACCACCTGAAGAGCTTGTTCATCGAGTGAAAAGAAGAGCTGACCCAGATCCC ATGAAGAACACGTGTAAATTATTGGTGGTAGCAGATCATCGCTTCTACAGATACATGGGC AGAGGGGAAGAGAGTACAACTACAAATTACTTAATAGAGCTAATTGACAGAGTTGATGAC ATCTATCGGAACACTTCATGGGATAATGCAGGTTTTAAAGGCTATGGAATACAGATAGAG CAGATTCGCATTCTCAAGTCTCCACAAGAGGTAAAACCTGGTGAAAAGCACTACAACATG GCAAAAAGTTACCCAAATGAAGAAAAGGATGCTTGGGATGTGAAGATGTTGCTAGAGCAA TTTAGCTTTGATATAGCTGAGGAAGCATCTAAAGTTTGCTTGGCACACCTTTTCACATAC CAAGATTTTGATATGGGAACTCTTGGATTAGCTTATGTTGGCTCTCCCAGAGCAAACAGC CATGGAGGTGTTTGTCCAAAGGCTTATTATAGCCCAGTTGGGAAGAAAAATATCTATTTG AATAGTGGTTTGACGAGCACAAAGAATTATGGTAAAACCATCCTTACAAAGGAAGCTGAC CTGGTTACAACTCATGAATTGGGACATAATTTTGGAGCAGAACATGATCCGGATGGTCTA GCAGAATGTGCCCCGAATGAGGACCAGGGAGGGAAATATGTCATGTATCCCATAGCTGTG AGTGGCGATCACGAGAACAATAAGATGTTTTCAAACTGCAGTAAACAATCAATCTATAAG ACCATTGAAAGTAAGGCCCAGGAGTGTTTTCAAGAACGCAGCAATAAAGTTTGTGGGAAC TCGAGGGTGGATGAAGGAGAAGAGTGTGATCCTGGCATCATGTATCTGAACAACGACACC TGCTGCAACAGCGACTGCACGTTGAAGGAAGGTGTCCAGTGCAGTGACAGGAACAGTCCT TGCTGTAAAAACTGTCAGTTTGAGACTGCCCAGAAGAAGTGCCAGGAGGCGATTAATGCT ACTTGCAAAGGCGTGTCCTACTGCACAGGTAATAGCAGTGAGTGCCCGCCTCCAGGAAAT GCTGAAGATGACACTGTTTGCTTGGATCTTGGCAAGTGTAAGGATGGGAAATGCATCCCT TTCTGCGAGAGGGAACAGCAGCTGGAGTCCTGTGCATGTAATGAAACTGACAACTCCTGC AAGGTGTGCTGCAGGGACCTTTCTGGCCGCTGTGTGCCCTATGTCGATGCTGAACAAAAG AACTTATTTTTGAGGAAAGGAAAGCCCTGTACAGTAGGATTTTGTGACATGAATGGCAAA TGTGAGAAACGAGTACAGGATGTAATTGAACGATTTTGGGATTTCATTGACCAGCTGAGC ATCAATACTTTTGGAAAGTTTTTAGCAGACAACATCGTTGGGTCTGTCCTGGTTTTCTCC TTGATATTTTGGATTCCTTTCAGCATTCTTGTCCATTGTGTGGATAAGAAATTGGATAAA CAGTATGAATCTCTGTCTCTGTTTCACCCCAGTAACGTCGAAATGCTGAGCAGCATGGAT TCTGCATCGGTTCGCATTATCAAACCCTTTCCTGCGCCCCAGACTCCAGGCCGCCTGCAG CCTGCCCCTGTGATCCCTTCGGCGCCAGCAGCTCCAAAACTGGACCACCAGAGAATGGAC ACCATCCAGGAAGACCCCAGCACAGACTCACATATGGACGAGGATGGGTTTGAGAAGGAC CCCTTCCCAAATAGCAGCACAGCTGCCAAGTCATTTGAGGATCTCACGGACCATCCGGTC ACCAGAAGTGAAAAGGCTGCCTCCTTTAAACTGCAGCGTCAGAATCGTGTTGACAGCAAA GAAACAGAGTGCTAA PF01421 Reprolysin PF00200 Disintegrin component extracellular matrix component extracellular matrix (sensu Metazoa) function ion binding function metallopeptidase activity function cation binding function metalloendopeptidase activity function transition metal ion binding function zinc ion binding function binding function catalytic activity function peptidase activity function hydrolase activity function endopeptidase activity process macromolecule metabolism process proteolysis process physiological process process protein metabolism process cellular protein metabolism process metabolism "
drug:(3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Pyrrolidinecarboxamides Bromobenzenes Aryl Bromides Pyrrolidones Tertiary Carboxylic Acid Amides Lactams Secondary Carboxylic Acid Amides Cyclic Alcohols and Derivatives Tertiary Amines Polyamines Carboxylic Acids Enolates Organobromides pyrrolidine carboxylic acid or derivative pyrrolidine-3-carboxamide bromobenzene aryl bromide aryl halide pyrrolidone cyclic alcohol pyrrolidine tertiary carboxylic acid amide tertiary amine secondary carboxylic acid amide carboxamide group lactam carboxylic acid derivative enolate polyamine carboxylic acid organobromide organohalogen amine organonitrogen compound logP 3.63 ALOGPS logS -3.8 ALOGPS Water Solubility 5.39e-02 g/l ALOGPS logP 3.03 ChemAxon IUPAC Name (3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide ChemAxon Traditional IUPAC Name (3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide ChemAxon Molecular Weight 365.265 ChemAxon Monoisotopic Weight 364.078640573 ChemAxon SMILES [H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=CC=CC(Br)=C1 ChemAxon Molecular Formula C17H21BrN2O2 ChemAxon InChI InChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1 ChemAxon InChIKey InChIKey=MVPIURCUINFSAB-LBPRGKRZSA-N ChemAxon Polar Surface Area (PSA) 49.41 ChemAxon Refractivity 90.15 ChemAxon Polarizability 35.03 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.69 ChemAxon pKa (strongest basic) -0.59 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 1116191 PubChem Substance 99443663 ChemSpider 950568 PDB 665 BE0000332 Enoyl-[acyl-carrier-protein] reductase [NADH] Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Enoyl-[acyl-carrier-protein] reductase [NADH] Lipid transport and metabolism Involved in the resistance against the antituberculosis drugs isoniazid and ethionamide inhA None 6.02 28528.0 Mycobacterium tuberculosis GenBank Gene Database BX842576 GenBank Protein Database 1524230 UniProtKB P0A5Y6 UniProt Accession INHA_MYCTU EC 1.3.1.9 NADH- dependent enoyl-ACP reductase >Enoyl-[acyl-carrier-protein] reductase [NADH] MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPL LELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGI HISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAG KYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAK TVCALLSDWLPATTGDIIYADGGAHTQLL >810 bp ATGACAGGACTGCTGGACGGCAAACGGATTCTGGTTAGCGGAATCATCACCGACTCGTCG ATCGCGTTTCACATCGCACGGGTAGCCCAGGAGCAGGGCGCCCAGCTGGTGCTCACCGGG TTCGACCGGCTGCGGCTGATTCAGCGCATCACCGACCGGCTGCCGGCAAAGGCCCCGCTG CTCGAACTCGACGTGCAAAACGAGGAGCACCTGGCCAGCTTGGCCGGCCGGGTGACCGAG GCGATCGGGGCGGGCAACAAGCTCGACGGGGTGGTGCATTCGATTGGGTTCATGCCGCAG ACCGGGATGGGCATCAACCCGTTCTTCGACGCGCCCTACGCGGATGTGTCCAAGGGCATC CACATCTCGGCGTATTCGTATGCTTCGATGGCCAAGGCGCTGCTGCCGATCATGAACCCC GGAGGTTCCATCGTCGGCATGGACTTCGACCCGAGCCGGGCGATGCCGGCCTACAACTGG ATGACGGTCGCCAAGAGCGCGTTGGAGTCGGTCAACAGGTTCGTGGCGCGCGAGGCCGGC AAGTACGGTGTGCGTTCGAATCTCGTTGCCGCAGGCCCTATCCGGACGCTGGCGATGAGT GCGATCGTCGGCGGTGCGCTCGGCGAGGAGGCCGGCGCCCAGATCCAGCTGCTCGAGGAG GGCTGGGATCAGCGCGCTCCGATCGGCTGGAACATGAAGGATGCGACGCCGGTCGCCAAG ACGGTGTGCGCGCTGCTGTCTGACTGGCTGCCGGCGACCACGGGTGACATCATCTACGCC GACGGCGGCGCGCACACCCAATTGCTCTAG function oxidoreductase activity function catalytic activity process metabolism process physiological process "
drug:(3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Pyrrolidinecarboxamides Chlorobenzenes Toluenes Pyrrolidones Aryl Chlorides Tertiary Carboxylic Acid Amides Secondary Carboxylic Acid Amides Tertiary Amines Lactams Cyclic Alcohols and Derivatives Enolates Polyamines Carboxylic Acids Organochlorides pyrrolidine carboxylic acid or derivative pyrrolidine-3-carboxamide toluene chlorobenzene aryl halide pyrrolidone aryl chloride pyrrolidine tertiary carboxylic acid amide cyclic alcohol secondary carboxylic acid amide carboxamide group lactam tertiary amine carboxylic acid carboxylic acid derivative enolate polyamine organohalogen organochloride amine organonitrogen compound logP 3.55 ALOGPS logS -3.9 ALOGPS Water Solubility 4.06e-02 g/l ALOGPS logP 3.37 ChemAxon IUPAC Name (3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide ChemAxon Traditional IUPAC Name (3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide ChemAxon Molecular Weight 334.84 ChemAxon Monoisotopic Weight 334.144805697 ChemAxon SMILES [H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=C(C)C(Cl)=CC=C1 ChemAxon Molecular Formula C18H23ClN2O2 ChemAxon InChI InChI=1S/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/t13-/m0/s1 ChemAxon InChIKey InChIKey=NJNMAZNXKKBTPS-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 49.41 ChemAxon Refractivity 92.38 ChemAxon Polarizability 36.26 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.81 ChemAxon pKa (strongest basic) -0.59 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 40636608 PubChem Substance 99443561 PDB 468 BE0000332 Enoyl-[acyl-carrier-protein] reductase [NADH] Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Enoyl-[acyl-carrier-protein] reductase [NADH] Lipid transport and metabolism Involved in the resistance against the antituberculosis drugs isoniazid and ethionamide inhA None 6.02 28528.0 Mycobacterium tuberculosis GenBank Gene Database BX842576 GenBank Protein Database 1524230 UniProtKB P0A5Y6 UniProt Accession INHA_MYCTU EC 1.3.1.9 NADH- dependent enoyl-ACP reductase >Enoyl-[acyl-carrier-protein] reductase [NADH] MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPL LELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGI HISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAG KYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAK TVCALLSDWLPATTGDIIYADGGAHTQLL >810 bp ATGACAGGACTGCTGGACGGCAAACGGATTCTGGTTAGCGGAATCATCACCGACTCGTCG ATCGCGTTTCACATCGCACGGGTAGCCCAGGAGCAGGGCGCCCAGCTGGTGCTCACCGGG TTCGACCGGCTGCGGCTGATTCAGCGCATCACCGACCGGCTGCCGGCAAAGGCCCCGCTG CTCGAACTCGACGTGCAAAACGAGGAGCACCTGGCCAGCTTGGCCGGCCGGGTGACCGAG GCGATCGGGGCGGGCAACAAGCTCGACGGGGTGGTGCATTCGATTGGGTTCATGCCGCAG ACCGGGATGGGCATCAACCCGTTCTTCGACGCGCCCTACGCGGATGTGTCCAAGGGCATC CACATCTCGGCGTATTCGTATGCTTCGATGGCCAAGGCGCTGCTGCCGATCATGAACCCC GGAGGTTCCATCGTCGGCATGGACTTCGACCCGAGCCGGGCGATGCCGGCCTACAACTGG ATGACGGTCGCCAAGAGCGCGTTGGAGTCGGTCAACAGGTTCGTGGCGCGCGAGGCCGGC AAGTACGGTGTGCGTTCGAATCTCGTTGCCGCAGGCCCTATCCGGACGCTGGCGATGAGT GCGATCGTCGGCGGTGCGCTCGGCGAGGAGGCCGGCGCCCAGATCCAGCTGCTCGAGGAG GGCTGGGATCAGCGCGCTCCGATCGGCTGGAACATGAAGGATGCGACGCCGGTCGCCAAG ACGGTGTGCGCGCTGCTGTCTGACTGGCTGCCGGCGACCACGGGTGACATCATCTACGCC GACGGCGGCGCGCACACCCAATTGCTCTAG function oxidoreductase activity function catalytic activity process metabolism process physiological process "
drug:(3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Pyrrolidinecarboxamides Chlorobenzenes Toluenes Pyrrolidones Aryl Chlorides Tertiary Carboxylic Acid Amides Secondary Carboxylic Acid Amides Tertiary Amines Lactams Cyclic Alcohols and Derivatives Enolates Polyamines Carboxylic Acids Organochlorides pyrrolidine carboxylic acid or derivative pyrrolidine-3-carboxamide toluene chlorobenzene aryl halide pyrrolidone aryl chloride pyrrolidine tertiary carboxylic acid amide cyclic alcohol secondary carboxylic acid amide carboxamide group lactam tertiary amine carboxylic acid carboxylic acid derivative enolate polyamine organohalogen organochloride amine organonitrogen compound logP 3.54 ALOGPS logS -3.9 ALOGPS Water Solubility 4.41e-02 g/l ALOGPS logP 3.37 ChemAxon IUPAC Name (3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide ChemAxon Traditional IUPAC Name (3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide ChemAxon Molecular Weight 334.84 ChemAxon Monoisotopic Weight 334.144805697 ChemAxon SMILES [H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=C(C)C=CC(Cl)=C1 ChemAxon Molecular Formula C18H23ClN2O2 ChemAxon InChI InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1 ChemAxon InChIKey InChIKey=RJWMDETWDDESBP-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 49.41 ChemAxon Refractivity 92.38 ChemAxon Polarizability 36.48 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.75 ChemAxon pKa (strongest basic) -0.59 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6920596 PubChem Substance 99443693 ChemSpider 5295616 PDB 744 BE0000332 Enoyl-[acyl-carrier-protein] reductase [NADH] Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Enoyl-[acyl-carrier-protein] reductase [NADH] Lipid transport and metabolism Involved in the resistance against the antituberculosis drugs isoniazid and ethionamide inhA None 6.02 28528.0 Mycobacterium tuberculosis GenBank Gene Database BX842576 GenBank Protein Database 1524230 UniProtKB P0A5Y6 UniProt Accession INHA_MYCTU EC 1.3.1.9 NADH- dependent enoyl-ACP reductase >Enoyl-[acyl-carrier-protein] reductase [NADH] MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPL LELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGI HISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAG KYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAK TVCALLSDWLPATTGDIIYADGGAHTQLL >810 bp ATGACAGGACTGCTGGACGGCAAACGGATTCTGGTTAGCGGAATCATCACCGACTCGTCG ATCGCGTTTCACATCGCACGGGTAGCCCAGGAGCAGGGCGCCCAGCTGGTGCTCACCGGG TTCGACCGGCTGCGGCTGATTCAGCGCATCACCGACCGGCTGCCGGCAAAGGCCCCGCTG CTCGAACTCGACGTGCAAAACGAGGAGCACCTGGCCAGCTTGGCCGGCCGGGTGACCGAG GCGATCGGGGCGGGCAACAAGCTCGACGGGGTGGTGCATTCGATTGGGTTCATGCCGCAG ACCGGGATGGGCATCAACCCGTTCTTCGACGCGCCCTACGCGGATGTGTCCAAGGGCATC CACATCTCGGCGTATTCGTATGCTTCGATGGCCAAGGCGCTGCTGCCGATCATGAACCCC GGAGGTTCCATCGTCGGCATGGACTTCGACCCGAGCCGGGCGATGCCGGCCTACAACTGG ATGACGGTCGCCAAGAGCGCGTTGGAGTCGGTCAACAGGTTCGTGGCGCGCGAGGCCGGC AAGTACGGTGTGCGTTCGAATCTCGTTGCCGCAGGCCCTATCCGGACGCTGGCGATGAGT GCGATCGTCGGCGGTGCGCTCGGCGAGGAGGCCGGCGCCCAGATCCAGCTGCTCGAGGAG GGCTGGGATCAGCGCGCTCCGATCGGCTGGAACATGAAGGATGCGACGCCGGTCGCCAAG ACGGTGTGCGCGCTGCTGTCTGACTGGCTGCCGGCGACCACGGGTGACATCATCTACGCC GACGGCGGCGCGCACACCCAATTGCTCTAG function oxidoreductase activity function catalytic activity process metabolism process physiological process "
drug:(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine	" experimental This compound belongs to the phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine. Phenylpropylamines Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylpropylamines Benzylethers Phenol Ethers Alkyl Aryl Ethers Dialkylamines Polyamines Alkyl Fluorides Organofluorides phenol ether alkyl aryl ether polyamine ether secondary aliphatic amine secondary amine organohalogen organofluoride amine alkyl halide alkyl fluoride organonitrogen compound logP 4.09 ALOGPS logS -5.3 ALOGPS Water Solubility 1.70e-03 g/l ALOGPS logP 4.17 ChemAxon IUPAC Name methyl[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine ChemAxon Traditional IUPAC Name fluoxetine ChemAxon Molecular Weight 309.3261 ChemAxon Monoisotopic Weight 309.134048818 ChemAxon SMILES [H][C@@](CCNC)(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1 ChemAxon Molecular Formula C17H18F3NO ChemAxon InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1 ChemAxon InChIKey InChIKey=RTHCYVBBDHJXIQ-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 21.26 ChemAxon Refractivity 80.37 ChemAxon Polarizability 30.34 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.8 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 1548968 PubChem Substance 99445015 ChemSpider 1265979 PDB SFX BE0003930 Transporter Aquifex aeolicus (strain VF5) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Transporter Involved in neurotransmitter:sodium symporter activity snf None 9.17 57407.5 Aquifex aeolicus (strain VF5) GeneCards snf GenBank Gene Database AE000657 GenBank Protein Database 2982776 UniProtKB O67854 UniProt Accession O67854_AQUAE >Transporter MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMW IEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAI KFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINV SILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKD PGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIP AAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIM QPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTEL IIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETH WTVWITRFYIIGLFLFLTFLVFLAERRRNHESA >2100 bp ATGGCGAGAGAGGTGCCTATAGAGAAATTGAGAAACATAGGTATAGTTGCTCACATTGAC GCGGGTAAAACTACGACTACCGAGAGAATTCTCTATTACACGGGTAAGACTTACAAGATA GGTGAAGTTCACGAAGGTGCTGCAACGATGGACTGGATGCCCCAGGAAAAGGAAAGAGGT ATAACCATAACCGTTGCAACGACCGCATGTTATTGGACGAGAAACGGGGAGAGGTATCAA ATAAACATAATTGACACACCCGGACACGTTGACTTCTCCGTTGAAGTTGTACGTTCCATG AAAGTTCTCGACGGAATAGTTTTCATATTCTCCGCGGTTGAAGGTGTGCAACCTCAGTCC GAAGCAAACTGGAGATGGGCGGACAGGTTCCAAGTTCCGAGGATAGCCTTCATAAACAAG ATGGACCGTCTGGGTGCGGATTTTTACAGAGTGTTTAAGGAAATAGAAGAAAAGCTAACC ATAAAGCCCGTTGCCATTCAAATACCCCTGGGAGCGGAGGACCAGTTTGAAGGTGTTATA GATCTAATGGAAATGAAGGCAATAAGGTGGCTCGAAGAAACCCTCGGAGCTAAATACGAA GTAGTAGACATTCCTCCAGAATACCAGGAAAAGGCTCAAGAATGGCGCGAAAAGATGATA GAAACCATCGTAGAAACCGACGACGAGTTAATGGAAAAGTACTTAGAAGGACAGGAAATA TCTATAGATGAACTAAGAAAAGCTTTAAGAAAGGCAACAATAGAGAGAAAGCTCGTTCCC GTTCTTTGCGGTTCTGCATTCAAGAACAAAGGTGTTCAACCCCTTCTTGACGCAGTTATA GATTACCTGCCTTCTCCTATAGACCTTCCTCCCGTTAAGGGGACAAATCCCAAGACCGGG GAAGAAGAGGTCAGACACCCCTCTGACGACGAACCCTTCTGCGCTTACGCCTTTAAGGTT ATGTCCGACCCGTATGCCGGACAACTTACCTACATCAGAGTGTTCTCAGGAACGCTAAAA GCGGGTTCTTACGTCTACAACGCAACCAAGGACGAAAAGCAAAGGGCTGGAAGACTTCTT CTCATGCACGCGAACTCCAGAGAGGAAATACAGCAGGTTTCCGCGGGTGAAATTTGTGCA GTTGTAGGACTAGACGCCGCAACGGGTGATACTCTCTGTGATGAAAAGCACCCCATAATC CTTGAAAAGCTTGAATTCCCTGACCCCGTTATATCTATGGCTATAGAGCCAAAGACCAAG AAGGACCAAGAAAAACTCTCACAAGTTCTCAACAAGTTCATGAAAGAGGATCCAACCTTC AGGGCAACAACCGATCCCGAAACTGGTCAGATACTCATACACGGAATGGGTGAGCTCCAC CTCGAAATAATGGTTGACAGAATGAAGAGGGAATACGGAATTGAAGTGAACGTCGGTAAA CCGCAGGTTGCTTACAAGGAAACCATCAGGAAAAAGGCAATTGGTGAGGGTAAGTTCATC AAGCAAACTGGTGGTAGAGGGCAGTACGGTCACGCGATAATCGAAATCGAACCCCTCCCC AGAGGTGCGGGATTTGAATTCATAGACGACATTCACGGAGGAGTTATCCCCAAAGAATTC ATACCCTCCGTTGAGAAGGGTGTAAAGGAAGCTATGCAAAACGGAATTCTCGCAGGATAC CCCGTTGTTGACGTTAGAGTTAGACTCTTTGACGGTTCTTACCACGAAGTTGACTCTTCG GACATAGCATTCCAGGTTGCGGGTTCCTTGGCATTCAAAGATGCAGCCAAAAAGGCAGAT CCCGTTCTTCTGGAACCCATAATGGAAGTTGAAGTGGAAACTCCCGAAAAGTACGTGGGT GACGTTATAGGTGACCTTAACTCCAGAAGAGGAAAGATTATGGGAATGGAAAACAAGGGA GTTATAACAGTCATAAAGGCTCACGTTCCCCTCGCAGAGATGTTCGGATACGCTACGACG CTCAGGAGCTTGACACAAGGTAGGGGAACCTTTATAATGAAATTTTCCCACTACGACGAA GTTCCGCAGCAAATTGCGGAAAAGATTATCGGCGAAAGAATGGCCGGTAAGAGCTCTTAA PF00209 SNF component cell component intrinsic to membrane component integral to membrane component membrane component integral to plasma membrane function transporter activity function neurotransmitter transporter activity function neurotransmitter:sodium symporter activity process transport process neurotransmitter transport process physiological process process cellular physiological process "
drug:(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine	" experimental This compound belongs to the alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with formula R-O-R' , where R is an alkyl group and R' is an aryl group. Alkyl Aryl Ethers Organic Compounds Organooxygen Compounds Ethers Alkyl Aryl Ethers Thiophenes Polyamines Carboxamidines thiophene amidine carboxylic acid amidine polyamine organonitrogen compound logP 2.23 ALOGPS logS -3.5 ALOGPS Water Solubility 5.90e-02 g/l ALOGPS logP 2.14 ChemAxon IUPAC Name (3S)-3-propyl-2H,3H,4H,5H-thieno[2,3-f][1,4]oxazepin-5-imine ChemAxon Traditional IUPAC Name (3S)-3-propyl-2H,3H,4H-thieno[2,3-f][1,4]oxazepin-5-imine ChemAxon Molecular Weight 210.296 ChemAxon Monoisotopic Weight 210.08268377 ChemAxon SMILES [H][C@]1(CCC)COC2=C(SC=C2)C(=N)N1 ChemAxon Molecular Formula C10H14N2OS ChemAxon InChI InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1 ChemAxon InChIKey InChIKey=JIIBOYBTIWHZFJ-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 45.11 ChemAxon Refractivity 67.43 ChemAxon Polarizability 22.66 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest basic) 7.4 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24941263 PubChem Substance 99443472 PDB 327 BE0000263 Nitric oxide synthase, endothelial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, endothelial Inorganic ion transport and metabolism Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. No mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets NOS3 7q36 None 7.27 133159.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7876 GenAtlas NOS3 GeneCards NOS3 GenBank Gene Database M93718 GenBank Protein Database 189212 UniProtKB P29474 UniProt Accession NOS3_HUMAN cNOS Constitutive NOS EC 1.14.13.39 EC-NOS Endothelial NOS eNOS NOS type III NOSIII >Nitric-oxide synthase, endothelial GNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQ PPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPE QLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNA PRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDF RIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPE LFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTE IGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHH AATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWK GSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRL FRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSP RPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFC AFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAAR DIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILV RLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPP PGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYE EWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLA YRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPF RGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREP DNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDE AGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTN SP >3612 bp ATGGGCAACTTGAAGAGCGTGGCCCAGGAGCCTGGGCCACCCTGCGGCCTGGGGCTGGGG CTGGGCCTTGGGCTGTGCGGCAAGCAGGGCCCAGCCACCCCGGCCCCTGAGCCCAGCCGG GCCCCAGCATCCCTACTCCCACCAGCGCCAGAACACAGCCCCCCGAGCTCCCCGCTAACC CAGCCCCCAGAGGGGCCCAAGTTCCCTCGTGTGAAGAACTGGGAGGTGGGGAGCATCACC TATGACACCCTCAGCGCCCAGGCGCAGCAGGATGGGCCCTGCACCCCAAGACGCTGCCTG GGCTCCCTGGTATTTCCACGGAAACTACAGGGCCGGCCCTCCCCCGGCCCCCCGGCCCCT GAGCAGCTGCTGAGTCAGGCCCGGGACTTCATCAACCAGTACTACAGCTCCATTAAGAGG AGCGGCTCCCAGGCCCACGAACAGCGGCTTCAAGAGGTGGAAGCCGAGGTGGCAGCCACA GGCACCTACCAGCTTAGGGAGAGCGAGCTGGTGTTCGGGGCTAAGCAGGCCTGGCGCAAC GCTCCCCGCTGCGTGGGCCGGATCCAGTGGGGGAAGCTGCAGGTGTTCGATGCCCGGGAC TGCAGGTCTGCACAGGAAATGTTCACCTACATCTGCAACCACATCAAGTATGCCACCAAC CGGGGCAACCTTCGCTCGGCCATCACAGTGTTCCCGCAGCGCTGCCCTGGCCGAGGAGAC TTCCGAATCTGGAACAGCCAGCTGGTGCGCTACGCGGGCTACCGGCAGCAGGACGGCTCT GTGCGGGGGGACCCAGCCAACGTGGAGATCACCGAGCTCTGCATTCAGCACGGCTGGACC CCAGGAAACGGTCGCTTCGACGTGCTGCCCCTGCTGCTGCAGGCCCCAGATGAGCCCCCA GAACTCTTCCTTCTGCCCCCCGAGCTGGTCCTTGAGGTGCCCCTGGAGCACCCCACGCTG GAGTGGTTTGCAGCCCTGGGCCTGCGCTGGTACGCCCTCCCGGCAGTGTCCAACATGCTG CTGGAAATTGGGGGCCTGGAGTTCCCCGCAGCCCCCTTCAGTGGCTGGTACATGAGCACT GAGATCGGCACGAGGAACCTGTGTGACCCTCACCGCTACAACATCCTGGAGGATGTGGCT GTCTGCATGGACCTGGATACCCGGACCACCTCGTCCCTGTGGAAAGACAAGGCAGCAGTG GAAATCAACGTGGCCGTGCTGCACAGTTACCAGCTAGCCAAAGTCACCATCGTGGACCAC CACGCCGCCACGGCCTCTTTCATGAAGCACCTGGAGAATGAGCAGAAGGCCAGGGGGGGC TGCCCTGCAGACTGGGCCTGGATCGTGCCCCCCATCTCGGGCAGCCTCACTCCTGTTTTC CATCAGGAGATGGTCAACTATTTCCTGTCCCCGGCCTTCCGCTACCAGCCAGACCCCTGG AAGGGGAGTGCCGCCAAGGGCACCGGCATCACCAGGAAGAAGACCTTTAAAGAAGTGGCC AACGCCGTGAAGATCTCCGCCTCGCTCATGGGCACGGTGATGGCGAAGCGAGTGAAGGCG ACAATCCTGTATGGCTCCGAGACCGGCCGGGCCCAGAGCTACGCACAGCAGCTGGGGAGA CTCTTCCGGAAGGCTTTTGATCCCCGGGTCCTGTGTATGGATGAGTATGACGTGGTGTCC CTCGAACACGAGACGCTGGTGCTGGTGGTAACCAGCACATTTGGGAATGGGGATCCCCCG GAGAATGGAGAGAGCTTTGCAGCTGCCCTGATGGAGATGTCCGGCCCCTACAACAGCTCC CCTCGGCCGGAACAGCACAAGAGTTATAAGATCCGCTTCAACAGCATCTCCTGCTCAGAC CCACTGGTGTCCTCTTGGCGGCGGAAGAGGAAGGAGTCCAGTAACACAGACAGTGCAGGG GCCCTGGGCACCCTCAGGTTCTGTGTGTTCGGGCTCGGCTCCCGGGCATACCCCCACTTC TGCGCCTTTGCTCGTGCCGTGGACACACGGCTGGAGGAACTGGGCGGGGAGCGGCTGCTG CAGCTGGGCCAGGGCGACGAGCTGTGCGGCCAGGAGGAGGCCTTCCGAGGCTGGGCCCAG GCTGCCTTCCAGGCCGCCTGTGAGACCTTCTGTGTGGGAGAGGATGCCAAGGCCGCCGCC CGAGACATCTTCAGCCCCAAACGGAGCTGGAAGCGCCAGAGGTACCGGCTGAGCGCCCAG GCCGAGGGCCTGCAGTTGCTGCCAGGTCTGATCCACGTGCACAGGCGGAAGATGTTCCAG GCTACAATCCGCTCAGTGGAAAACCTGCAAAGCAGCAAGTCCACGAGGGCCACCATCCTG GTGCGCCTGGACACCGGAGGCCAGGAGGGGCTGCAGTACCAGCCGGGGGACCACATAGGT GTCTGCCCGCCCAACCGGCCCGGCCTTGTGGAGGCGCTGCTGAGCCGCGTGGAGGACCCG CCGGCGCCCACTGAGCCCGTGGCAGTAGAGCAGCTGGAGAAGGGCAGCCCTGGTGGCCCT CCCCCCGGCTGGGTGCGGGACCCCCGGCTGCCCCCGTGCACGCTGCGCCAGGCTCTCACC TTCTTCCTGGACATCACCTCCCCACCCAGCCCTCAGCTCTTGCGGCTGCTCAGCACCTTG GCAGAAGAGCCCAGGGAACAGCAGGAGCTGGAGGCCCTCAGCCAGGATCCCCGACGCTAC GAGGAGTGGAAGTGGTTCCGCTGCCCCACGCTGCTGGAGGTGCTGGAGCAGTTCCCGTCG GTGGCGCTGCCTGCCCCACTGCTCCTCACCCAGCTGCCTCTGCTCCAGCCCCGGTACTAC TCAGTCAGCTCGGCACCCAGCACCCACCCAGGAGAGATCCACCTCACTGTAGCTGTGCTG GCATACAGGACTCAGGATGGGCTGGGCCCCCTGCACTATGGAGTCTGCTCCACGTGGCTA AGCCAGCTCAAGCCCGGAGACCCTGTGCCCTGCTTCATCCGGGGGGCTCCCTCCTTCCGG CTGCCACCCGATCCCAGCTTGCCCTGCATCCTGGTGGGTCCAGGCACTGGCATTGCCCCC TTCCGGGGATTCTGGCAGGAGCGGCTGCATGACATTGAGAGCAAAGGGCTGCAGCCCACT CCCATGACTTTGGTGTTCGGCTGCCGATGCTCCCAACTTGACCATCTCTACCGCGACGAG GTGCAGAACGCCCAGCAGCGCGGGGTGTTTGGCCGAGTCCTCACCGCCTTCTCCCGGGAA CCTGACAACCCCAAGACCTACGTGCAGGACATCCTGAGGACGGAGCTGGCTGCGGAGGTG CACCGCGTGCTGTGCCTCGAGCGGGGCCACATGTTTGTCTGCGGCGATGTTACCATGGCA ACCAACGTCCTGCAGACCGTGCAGCGCATCCTGGCGACGGAGGGCGACATGGAGCTGGAC GAGGCCGGCGACGTCATCGGCGTGCTGCGGGATCAGCAACGCTACCACGAAGACATTTTC GGGCTCACGCTGCGCACCCAGGAGGTGACAAGCCGCATACGCACCCAGAGCTTTTCCTTG CAGGAGCGTCAGTTGCGGGGCGCAGTGCCCTGGGCGTTCGACCCTCCCGGCTCAGACACC AACAGCCCCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis "
drug:(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol	" experimental This compound belongs to the phenylisoxazolidines. These are heterocyclic compounds containing an isoxazolidine conjugated by a phenyl group. Phenylisoxazolidines Organic Compounds Heterocyclic Compounds Azolidines Isoxazolidines Naphthalenes Azaspirodecane Derivatives Benzene and Substituted Derivatives Oxanes Secondary Alcohols 1,2-Diols Polyamines Primary Alcohols Ethers benzene oxane 1,2-diol secondary alcohol polyol ether polyamine primary alcohol amine alcohol organonitrogen compound logP 0.14 ALOGPS logS -1.9 ALOGPS Water Solubility 4.45e+00 g/l ALOGPS logP 0.55 ChemAxon IUPAC Name (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(naphthalen-2-yl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol ChemAxon Traditional IUPAC Name (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(naphthalen-2-yl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol ChemAxon Molecular Weight 347.3624 ChemAxon Monoisotopic Weight 347.136887409 ChemAxon SMILES [H][C@]1(C[C@]2(ON1)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C1=CC2=CC=CC=C2C=C1 ChemAxon Molecular Formula C18H21NO6 ChemAxon InChI InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1 ChemAxon InChIKey InChIKey=ZCJBDRSKHARECB-PYTCMNEWSA-N ChemAxon Polar Surface Area (PSA) 111.41 ChemAxon Refractivity 97.64 ChemAxon Polarizability 34.96 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.07 ChemAxon pKa (strongest basic) 4.18 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937156 PubChem Substance 99444971 PDB S06 BE0000916 Glycogen phosphorylase, muscle form Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glycogen phosphorylase, muscle form Carbohydrate transport and metabolism Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties PYGM 11q12-q13.2 None 7.03 97093.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9726 GenAtlas PYGM GeneCards PYGM GenBank Gene Database M32598 GenBank Protein Database 190784 UniProtKB P11217 UniProt Accession PYGM_HUMAN EC 2.4.1.1 Myophosphorylase >Glycogen phosphorylase, muscle form MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTV RDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDM EELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKISGGWQMEEA DDWLRYGNPWEKARPEFTLPVHFYGHVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVN TMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFV VAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRILVDLERM DWDKAWDVTVRTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFP GDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKF QNKTNGITPRRWLVLCNPGLAEVIAERIGEDFISDLDQLRKLLSFVDDEAFIRDVAKVKQ ENKLKFAAYLEREYKVHINPNSLFDIQVKRIHEYKRQLLNCLHVITLYNRIKREPNKFFV PRTVMIGGKAAPGYHMAKMIIRLVTAIGDVVNHDPAVGDRLRVIFLENYRVSLAEKVIPA ADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVD KLDQRGYNAQEYYDRIPELRQVIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYED YIKCQEKVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDE AI >2529 bp ATGTCCCGGCCCCTGTCAGACCAAGAGAAAAGAAAGCAAATCAGTGTGCGTGGCCTGGCC GGCGTGGAGAACGTGACTGAGCTGAAAAAGAACTTCAACCGGCACCTGCATTTCACACTC GTAAAGGACCGCAATGTGGCCACCCCACGAGACTACTACTTTGCTCTGGCCCATACCGTG CGCGACCACCTCGTGGGGCGGTGGATCCGCACGCAGCAGCACTACTATGAGAAGGACCCC AAGAGGATCTACTACCTGTCTTTAGAGTTCTATATGGGACGGACGCTACAGAACACCATG GTGAACCTGGCCTTAGAGAATGCCTGTGACGAGGCCACCTACCAGCTGGGCCTGGACATG GAGGAGCTGGAGGAAATTGAGGAGGATGCGGGGCTGGGCAACGGGGGCCTGGGCCGGCTG GCAGCCTGCTTTCTTGACTCCATGGCAACACTGGGCCTGGCTGCCTATGGCTACGGGATT CGCTATGAGTTTGGGATTTTTAACCAGAAGATCTCCGGGGGCTGGCAGATGGAGGAGGCC GATGACTGGCTTCGCTACGGCAACCCCTGGGAGAAGGCCCGGCCCGAGTTCACGCTACCT GTGCACTTCTACGGCCATGTGGAGCACACCAGCCAGGGTGCCAAGTGGGTGGACACACAG GTGGTACTGGCCATGCCCTACGATACCCCGGTGCCTGGCTATCGCAACAATGTTGTCAAC ACCATGCGCCTCTGGTCTGCCAAGGCTCCCAATGACTTCAACCTCAAGGACTTCAATGTC GGTGGCTACATCCAGGCTGTGTTGGACCGAAACCTGGCGGAGAACATCTCTCGTGTCCTG TACCCCAATGATAATTTCTTCGAAGGGAAGGAGCTGCGGCTGAAGCAGGAGTATTTCGTG GTGGCTGCCACCCTCCAGGACATCATCCGTCGCTTCAAGTCTTCCAAGTTCGGCTGCCGT GATCCCGTGCGCACGAACTTCGATGCCTTCCCAGATAAGGTGGCCATCCAGCTCAATGAC ACCCACCCCTCCCTGGCCATCCCCGAGCTGATGAGGATCCTGGTGGACCTGGAACGGATG GACTGGGACAAGGCGTGGGATGTGACAGTGAGGACCTGTGCCTACACCAACCACACGGTG CTGCCCGAGGCCCTGGAGCGCTGGCCGGTGCACCTCTTGGAGACGCTGCTGCCGCGGCAC CTCCAGATCATCTACGAGATCAACCAGCGCTTCCTCAACCGGGTGGCGGCCGCATTCCCA GGGGACGTAGACCGGCTGCGGCGCATGTCGCTGGTGGAGGAGGGCGCAGTGAAGCGCATC AACATGGCACACCTGTGCATCGCGGGGTCGCACGCCGTCAACGGTGTGGCCCGCATCCAC TCGGAGATCCTCAAGAAGACCATCTTCAAAGACTTCTATGAGCTGGAGCCTCATAAGTTC CAGAATAAGACCAACGGCATCACCCCTCGGCGCTGGCTGGTTCTGTGTAACCCCGGGCTG GCAGAGGTCATTGCTGAGCGCATCGGGGAGGACTTCATCTCTGACCTGGACCAGCTGCGC AAACTGCTCTCCTTTGTGGATGATGAAGCTTTCATTCGGGATGTGGCCAAAGTGAAGCAG GAAAACAAGTTGAAGTTTGCTGCCTACCTAGAGAGGGAATACAAAGTCCACATCAACCCC AACTCACTCTTCGACATCCAGGTGAAGCGGATTCACGAATATAAACGACAGCTCCTCAAC TGCCTCCATGTCATCACCCTGTACAACCGCATCAAGAGGGAGCCCAATAAGTTTTTTGTG CCTCGGACTGTGATGATTGGAGGGAAGGCTGCACCTGGGTACCACATGGCCAAGATGATC ATCAGACTCGTCACAGCCATCGGGGATGTGGTCAACCATGACCCGGCAGTGGGTGACCGC CTCCGTGTCATCTTCCTGGAGAACTACCGAGTCTCACTGGCCGAGAAAGTGATCCCAGCT GCAGACCTCTCTGAGCAGATCTCCACTGCGGGCACTGAAGCCTCAGGCACCGGCAACATG AAGTTCATGCTCAACGGGGCTCTGACCATTGGCACCATGGACGGGGCCAATGTGGAGATG GCAGAAGAGGCGGGAGAGGAAAACTTCTTCATCTTTGGCATGCGGGTGGAGGATGTGGAT AAGCTTGACCAAAGAGGGTACAATGCCCAGGAGTACTACGATCGCATTCCTGAGCTTCGG CAGGTCATTGAGCAGCTGAGCAGTGGCTTCTTCTCCCCCAAACAACCCGACCTGTTCAAG GACATTGTCAATATGCTCATGCACCATGACCGGTTTAAAGTCTTCGCAGATTATGAAGAC TACATTAAATGCCAGGAGAAAGTCAGCGCCTGGTACAAGAACCCAAGAGAGTGGACGCGG ATGGTGATCCGGAACATAGCCACTTCTGGCAAGTTCTCCAGTGACCGCACCATTGCCCAG TATGCCCGGGAGATCTGGGGTGTGGAGCCTTCCCGCCAGCGCCTGCCAGCCCCGGATGAG GCCATCTGA PF00343 Phosphorylase function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function phosphorylase activity function binding function catalytic activity function vitamin binding function pyridoxal phosphate binding function transferase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism "
drug:(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol	" experimental This compound belongs to the phenylisoxazolidines. These are heterocyclic compounds containing an isoxazolidine conjugated by a phenyl group. Phenylisoxazolidines Organic Compounds Heterocyclic Compounds Azolidines Isoxazolidines Azaspirodecane Derivatives Toluenes Oxanes Secondary Alcohols 1,2-Diols Ethers Primary Alcohols Polyamines toluene oxane benzene secondary alcohol polyol 1,2-diol ether polyamine primary alcohol amine alcohol organonitrogen compound logP -0.33 ALOGPS logS -1.1 ALOGPS Water Solubility 2.79e+01 g/l ALOGPS logP 0.078 ChemAxon IUPAC Name (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol ChemAxon Traditional IUPAC Name (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol ChemAxon Molecular Weight 311.3303 ChemAxon Monoisotopic Weight 311.136887409 ChemAxon SMILES [H][C@]1(C[C@]2(ON1)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C1=CC=C(C)C=C1 ChemAxon Molecular Formula C15H21NO6 ChemAxon InChI InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1 ChemAxon InChIKey InChIKey=HRCKGDOSPBFICB-MZHQWRCYSA-N ChemAxon Polar Surface Area (PSA) 111.41 ChemAxon Refractivity 86.24 ChemAxon Polarizability 31.4 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.07 ChemAxon pKa (strongest basic) 4.17 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937157 PubChem Substance 99444974 PDB S13 BE0000916 Glycogen phosphorylase, muscle form Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glycogen phosphorylase, muscle form Carbohydrate transport and metabolism Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties PYGM 11q12-q13.2 None 7.03 97093.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9726 GenAtlas PYGM GeneCards PYGM GenBank Gene Database M32598 GenBank Protein Database 190784 UniProtKB P11217 UniProt Accession PYGM_HUMAN EC 2.4.1.1 Myophosphorylase >Glycogen phosphorylase, muscle form MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTV RDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDM EELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKISGGWQMEEA DDWLRYGNPWEKARPEFTLPVHFYGHVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVN TMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFV VAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRILVDLERM DWDKAWDVTVRTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFP GDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKF QNKTNGITPRRWLVLCNPGLAEVIAERIGEDFISDLDQLRKLLSFVDDEAFIRDVAKVKQ ENKLKFAAYLEREYKVHINPNSLFDIQVKRIHEYKRQLLNCLHVITLYNRIKREPNKFFV PRTVMIGGKAAPGYHMAKMIIRLVTAIGDVVNHDPAVGDRLRVIFLENYRVSLAEKVIPA ADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVD KLDQRGYNAQEYYDRIPELRQVIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYED YIKCQEKVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDE AI >2529 bp ATGTCCCGGCCCCTGTCAGACCAAGAGAAAAGAAAGCAAATCAGTGTGCGTGGCCTGGCC GGCGTGGAGAACGTGACTGAGCTGAAAAAGAACTTCAACCGGCACCTGCATTTCACACTC GTAAAGGACCGCAATGTGGCCACCCCACGAGACTACTACTTTGCTCTGGCCCATACCGTG CGCGACCACCTCGTGGGGCGGTGGATCCGCACGCAGCAGCACTACTATGAGAAGGACCCC AAGAGGATCTACTACCTGTCTTTAGAGTTCTATATGGGACGGACGCTACAGAACACCATG GTGAACCTGGCCTTAGAGAATGCCTGTGACGAGGCCACCTACCAGCTGGGCCTGGACATG GAGGAGCTGGAGGAAATTGAGGAGGATGCGGGGCTGGGCAACGGGGGCCTGGGCCGGCTG GCAGCCTGCTTTCTTGACTCCATGGCAACACTGGGCCTGGCTGCCTATGGCTACGGGATT CGCTATGAGTTTGGGATTTTTAACCAGAAGATCTCCGGGGGCTGGCAGATGGAGGAGGCC GATGACTGGCTTCGCTACGGCAACCCCTGGGAGAAGGCCCGGCCCGAGTTCACGCTACCT GTGCACTTCTACGGCCATGTGGAGCACACCAGCCAGGGTGCCAAGTGGGTGGACACACAG GTGGTACTGGCCATGCCCTACGATACCCCGGTGCCTGGCTATCGCAACAATGTTGTCAAC ACCATGCGCCTCTGGTCTGCCAAGGCTCCCAATGACTTCAACCTCAAGGACTTCAATGTC GGTGGCTACATCCAGGCTGTGTTGGACCGAAACCTGGCGGAGAACATCTCTCGTGTCCTG TACCCCAATGATAATTTCTTCGAAGGGAAGGAGCTGCGGCTGAAGCAGGAGTATTTCGTG GTGGCTGCCACCCTCCAGGACATCATCCGTCGCTTCAAGTCTTCCAAGTTCGGCTGCCGT GATCCCGTGCGCACGAACTTCGATGCCTTCCCAGATAAGGTGGCCATCCAGCTCAATGAC ACCCACCCCTCCCTGGCCATCCCCGAGCTGATGAGGATCCTGGTGGACCTGGAACGGATG GACTGGGACAAGGCGTGGGATGTGACAGTGAGGACCTGTGCCTACACCAACCACACGGTG CTGCCCGAGGCCCTGGAGCGCTGGCCGGTGCACCTCTTGGAGACGCTGCTGCCGCGGCAC CTCCAGATCATCTACGAGATCAACCAGCGCTTCCTCAACCGGGTGGCGGCCGCATTCCCA GGGGACGTAGACCGGCTGCGGCGCATGTCGCTGGTGGAGGAGGGCGCAGTGAAGCGCATC AACATGGCACACCTGTGCATCGCGGGGTCGCACGCCGTCAACGGTGTGGCCCGCATCCAC TCGGAGATCCTCAAGAAGACCATCTTCAAAGACTTCTATGAGCTGGAGCCTCATAAGTTC CAGAATAAGACCAACGGCATCACCCCTCGGCGCTGGCTGGTTCTGTGTAACCCCGGGCTG GCAGAGGTCATTGCTGAGCGCATCGGGGAGGACTTCATCTCTGACCTGGACCAGCTGCGC AAACTGCTCTCCTTTGTGGATGATGAAGCTTTCATTCGGGATGTGGCCAAAGTGAAGCAG GAAAACAAGTTGAAGTTTGCTGCCTACCTAGAGAGGGAATACAAAGTCCACATCAACCCC AACTCACTCTTCGACATCCAGGTGAAGCGGATTCACGAATATAAACGACAGCTCCTCAAC TGCCTCCATGTCATCACCCTGTACAACCGCATCAAGAGGGAGCCCAATAAGTTTTTTGTG CCTCGGACTGTGATGATTGGAGGGAAGGCTGCACCTGGGTACCACATGGCCAAGATGATC ATCAGACTCGTCACAGCCATCGGGGATGTGGTCAACCATGACCCGGCAGTGGGTGACCGC CTCCGTGTCATCTTCCTGGAGAACTACCGAGTCTCACTGGCCGAGAAAGTGATCCCAGCT GCAGACCTCTCTGAGCAGATCTCCACTGCGGGCACTGAAGCCTCAGGCACCGGCAACATG AAGTTCATGCTCAACGGGGCTCTGACCATTGGCACCATGGACGGGGCCAATGTGGAGATG GCAGAAGAGGCGGGAGAGGAAAACTTCTTCATCTTTGGCATGCGGGTGGAGGATGTGGAT AAGCTTGACCAAAGAGGGTACAATGCCCAGGAGTACTACGATCGCATTCCTGAGCTTCGG CAGGTCATTGAGCAGCTGAGCAGTGGCTTCTTCTCCCCCAAACAACCCGACCTGTTCAAG GACATTGTCAATATGCTCATGCACCATGACCGGTTTAAAGTCTTCGCAGATTATGAAGAC TACATTAAATGCCAGGAGAAAGTCAGCGCCTGGTACAAGAACCCAAGAGAGTGGACGCGG ATGGTGATCCGGAACATAGCCACTTCTGGCAAGTTCTCCAGTGACCGCACCATTGCCCAG TATGCCCGGGAGATCTGGGGTGTGGAGCCTTCCCGCCAGCGCCTGCCAGCCCCGGATGAG GCCATCTGA PF00343 Phosphorylase function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function phosphorylase activity function binding function catalytic activity function vitamin binding function pyridoxal phosphate binding function transferase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism "
drug:(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione	" experimental This compound belongs to the dioxopiperazines. These are compounds containing a piperazine ring bearing two ketone groups. Dioxopiperazines Organic Compounds Heterocyclic Compounds Piperazines Dioxopiperazines Phenols and Derivatives Diazinanes Secondary Carboxylic Acid Amides Polyols Enols Polyamines Carboxylic Acids phenol derivative 1,4-diazinane benzene secondary carboxylic acid amide carboxamide group polyol polyamine carboxylic acid enol carboxylic acid derivative organonitrogen compound logP 1.25 ALOGPS logS -3.4 ALOGPS Water Solubility 1.47e-01 g/l ALOGPS logP 1.63 ChemAxon IUPAC Name (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione ChemAxon Traditional IUPAC Name (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione ChemAxon Molecular Weight 326.3465 ChemAxon Monoisotopic Weight 326.126657074 ChemAxon SMILES [H][C@@]1(CC2=CC=C(O)C=C2)NC(=O)[C@]([H])(CC2=CC=C(O)C=C2)NC1=O ChemAxon Molecular Formula C18H18N2O4 ChemAxon InChI InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1 ChemAxon InChIKey InChIKey=NGPCLOGFGKJCBP-HOTGVXAUSA-N ChemAxon Polar Surface Area (PSA) 98.66 ChemAxon Refractivity 87.79 ChemAxon Polarizability 32.23 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.19 ChemAxon pKa (strongest basic) -4.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 9442361 PDB YTT BE0001873 Mycocyclosin synthase Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Mycocyclosin synthase Secondary metabolites biosynthesis, transport and catabolism cyp121 222-242 6.64 43257.0 Mycobacterium tuberculosis GenBank Gene Database BX842579 GenBank Protein Database 1449345 UniProtKB P0A514 UniProt Accession CP121_MYCTU EC 1.14.-.- P450 MT2 >Cytochrome P450 121 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRF SMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSL LDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKI NWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGS FLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVR KGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIE ALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW >1191 bp ATGACCGCGACCGTTCTGCTCGAGGTCCCGTTCTCTGCACGTGGGGATCGGATTCCTGAC GCCGTCGCAGAATTACGAACCCGCGAGCCTATCCGCAAGGTACGGACCATTACCGGCGCC GAAGCCTGGCTCGTCTCCTCGTATGCACTGTGCACACAGGTGCTCGAGGATCGGCGTTTT TCCATGAAGGAAACCGCCGCTGCCGGCGCCCCCCGCCTGAACGCGCTGACTGTTCCACCC GAAGTGGTCAACAACATGGGAAACATCGCCGACGCGGGACTGCGCAAGGCGGTGATGAAA GCGATCACACCCAAGGCACCCGGGTTGGAGCAATTCCTACGAGACACCGCGAACTCGCTG CTGGACAACCTGATTACCGAGGGCGCACCAGCCGATCTGCGCAATGACTTCGCCGACCCG CTGGCCACTGCCCTGCACTGCAAGGTTCTGGGCATCCCGCAAGAAGACGGCCCGAAGCTG TTCCGTAGCTTGAGTATCGCTTTCATGAGTTCGGCCGACCCGATCCCCGCCGCGAAGATC AACTGGGATCGCGACATCGAATACATGGCCGGAATTCTGGAAAACCCAAACATCACGACC GGCCTCATGGGTGAGCTCAGCCGCCTCCGGAAAGATCCCGCCTACTCGCACGTCTCCGAC GAACTATTCGCGACCATCGGCGTCACTTTCTTCGGTGCCGGCGTCATCTCAACCGGCAGC TTCCTCACCACCGCGCTGATATCGCTGATACAACGCCCGCAACTTCGGAACTTGTTGCAC GAGAAGCCGGAACTGATCCCGGCCGGTGTAGAGGAACTGCTGCGGATCAATCTCTCCTTC GCCGACGGGTTACCGCGCCTGGCCACCGCCGACATCCAGGTCGGCGACGTGCTGGTCCGC AAGGGGGAGCTGGTGCTGGTGCTGCTCGAGGGCGCCAACTTCGATCCCGAGCACTTCCCT AACCCGGGCAGCATCGAACTCGACCGGCCCAACCCCACCTCGCACCTCGCGTTCGGCCGC GGCCAACACTTCTGTCCTGGATCAGCTCTCGGTCGCCGCCACGCACAGATCGGCATCGAA GCGCTGTTGAAAAAGATGCCCGGCGTCGACCTGGCTGTGCCCATCGACCAATTGGTCTGG CGCACCCGATTCCAAAGACGCATCCCCGAACGCCTTCCGGTGCTCTGGTAG PF00067 p450 function binding function tetrapyrrole binding function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism "
drug:(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime	" experimental This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic Compounds Phenylpropanoids and Polyketides Stilbenes Benzo-1,3-dioxanes Benzo-m-dioxins Indoles and Derivatives Styrenes Fluorobenzenes Alkyl Aryl Ethers Aryl Fluorides Tertiary Carboxylic Acid Amides Oximes Tertiary Amines Dialkyl Ethers Acetals Carboxylic Acids Polyamines Organofluorides benzodioxane benzo-1,3-dioxane benzo-m-dioxin indole or derivative styrene alkyl aryl ether fluorobenzene benzene aryl fluoride aryl halide tertiary carboxylic acid amide oxime carboxamide group tertiary amine ether polyamine dialkyl ether acetal carboxylic acid derivative carboxylic acid amine organohalogen organonitrogen compound organofluoride logP 3.66 ALOGPS logS -5 ALOGPS Water Solubility 3.88e-03 g/l ALOGPS logP 4.69 ChemAxon IUPAC Name (3Z)-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-4-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-2-one ChemAxon Traditional IUPAC Name (3Z)-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-4-[(E)-2-phenylethenyl]indol-2-one ChemAxon Molecular Weight 430.4278 ChemAxon Monoisotopic Weight 430.132885311 ChemAxon SMILES O\N=C1/C(=O)N(CC2=C3OCOCC3=CC(F)=C2)C2=CC=CC(\C=C\C3=CC=CC=C3)=C12 ChemAxon Molecular Formula C25H19FN2O4 ChemAxon InChI InChI=1S/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,30H,13-15H2/b10-9+,27-23- ChemAxon InChIKey InChIKey=DDHASJXGNUWZTM-ZLEWNXFRSA-N ChemAxon Polar Surface Area (PSA) 71.36 ChemAxon Refractivity 118.57 ChemAxon Polarizability 43.7 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 5.66 ChemAxon pKa (strongest basic) -3.7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 45268539 PubChem Substance 99444481 ChemSpider 24626128 PDB J67 BE0001097 Mitogen-activated protein kinase 10 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Mitogen-activated protein kinase 10 Involved in MAP kinase activity Responds to activation by environmental stress and pro- inflammatory cytokines by phosphorylating a number of transcription factors, primarily components of AP-1 such as c-Jun and ATF2 and thus regulates AP-1 transcriptional activity. Required for stress-induced neuronal apoptosis and the pathogenesis of glutamate excitotoxicity MAPK10 4q22.1-q23 Cytoplasm None 6.78 52586.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6872 GenAtlas MAPK10 GeneCards MAPK10 GenBank Gene Database U07620 GenBank Protein Database 468151 UniProtKB P53779 UniProt Accession MK10_HUMAN c-Jun N-terminal kinase 3 EC 2.7.11.24 MAP kinase p49 3F12 Stress-activated protein kinase JNK3 >Mitogen-activated protein kinase 10 MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTV LKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNH KNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHL HSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGY KENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVEN RPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYIN VWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMNSEEKTKNGVVKGQPSPSGAA VNSSESLPPSSSVNDISSMSTDQTLASDTDSSLEASAGPLGCCR >1395 bp ATGAGCCTCCATTTCTTATACTACTGCAGTGAACCAACATTGGATGTGAAAATTGCCTTT TGTCAGGGATTCGATAAACAAGTGGATGTGTCATATATTGCCAAACATTACAACATGAGC AAAAGCAAAGTTGACAACCAGTTCTACAGTGTGGAAGTGGGAGACTCAACCTTCACAGTT CTCAAGCGCTACCAGAATCTAAAGCCTATTGGCTCTGGGGCTCAGGGCATAGTTTGTGCC GCGTATGATGCTGTCCTTGACAGAAATGTGGCCATTAAGAAGCTCAGCAGACCCTTTCAG AACCAAACACATGCCAAGAGAGCGTACCGGGAGCTGGTCCTCATGAAGTGTGTGAACCAT AAAAACATTATTAGTTTATTAAATGTCTTCACACCCCAGAAAACGCTGGAGGAGTTCCAA GATGTTTACTTAGTAATGGAACTGATGGATGCCAACTTATGTCAAGTGATTCAGATGGAA TTAGACCATGAGCGAATGTCTTACCTGCTGTACCAAATGTTGTGTGGCATTAAGCACCTC CATTCTGCTGGAATTATTCACAGGGATTTAAAACCAAGTAACATTGTAGTCAAGTCTGAT TGCACATTGAAAATCCTGGACTTTGGACTGGCCAGGACAGCAGGCACAAGCTTCATGATG ACTCCATATGTGGTGACACGTTATTACAGAGCCCCTGAGGTCATCCTGGGGATGGGCTAC AAGGAGAACGTGGATATATGGTCTGTGGGATGCATTATGGGAGAAATGGTTCGCCACAAA ATCCTCTTTCCAGGAAGGGACTATATTGACCAGTGGAATAAGGTAATTGAACAACTAGGA ACACCATGTCCAGAATTCATGAAGAAATTGCAACCCACAGTAAGAAACTATGTGGAGAAT CGGCCCAAGTATGCGGGACTCACCTTCCCCAAACTCTTCCCAGATTCCCTCTTCCCAGCG GACTCCGAGCACAATAAACTCAAAGCCAGCCAAGCCAGGGACTTGTTGTCAAAGATGCTA GTGATTGACCCAGCAAAAAGAATATCAGTGGACGACGCCTTACAGCATCCCTACATCAAC GTCTGGTATGACCCAGCCGAAGTGGAGGCGCCTCCACCTCAGATATATGACAAGCAGTTG GATGAAAGAGAACACACAATTGAAGAATGGAAAGAACTTATCTACAAGGAAGTAATGAAT TCAGAAGAAAAGACTAAAAATGGTGTAGTAAAAGGACAGCCTTCTCCTTCAGGTGCAGCA GTGAACAGCAGTGAGAGTCTCCCTCCATCCTCGTCTGTCAATGACATCTCCTCCATGTCC ACCGACCAGACCCTGGCATCTGACACTGACAGCAGCCTGGAAGCCTCGGCAGGACCCCTG GGTTGTTGCAGGTGA PF00069 Pkinase function protein serine/threonine kinase activity function receptor signaling protein serine/threonine kinase activity function nucleotide binding function MAP kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime	" experimental This compound belongs to the benzo-1,3-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,3-dioxane ring. Benzo-1,3-dioxanes Organic Compounds Heterocyclic Compounds Benzodioxanes Benzo-1,3-dioxanes Benzo-m-dioxins Indoles and Derivatives Fluorobenzenes Alkyl Aryl Ethers Aryl Fluorides Tertiary Carboxylic Acid Amides Oximes Tertiary Amines Acetals Carboxylic Acids Polyamines Dialkyl Ethers Organofluorides alkyl aryl ether fluorobenzene aryl fluoride benzene aryl halide tertiary carboxylic acid amide carboxamide group tertiary amine oxime acetal polyamine ether dialkyl ether carboxylic acid carboxylic acid derivative organohalogen organofluoride amine organonitrogen compound logP 3.09 ALOGPS logS -4.4 ALOGPS Water Solubility 1.46e-02 g/l ALOGPS logP 4 ChemAxon IUPAC Name (3Z)-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-4-phenyl-2,3-dihydro-1H-indol-2-one ChemAxon Traditional IUPAC Name (3Z)-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-4-phenylindol-2-one ChemAxon Molecular Weight 404.3905 ChemAxon Monoisotopic Weight 404.117235247 ChemAxon SMILES O\N=C1/C(=O)N(CC2=CC(F)=CC3=C2OCOC3)C2=CC=CC(=C12)C1=CC=CC=C1 ChemAxon Molecular Formula C23H17FN2O4 ChemAxon InChI InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21- ChemAxon InChIKey InChIKey=SZYREAUDQRVVLV-DAFNUICNSA-N ChemAxon Polar Surface Area (PSA) 71.36 ChemAxon Refractivity 108.25 ChemAxon Polarizability 40.98 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 5.65 ChemAxon pKa (strongest basic) -3.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 45270264 PubChem Substance 99444486 ChemSpider 24617117 PDB J88 BE0001097 Mitogen-activated protein kinase 10 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Mitogen-activated protein kinase 10 Involved in MAP kinase activity Responds to activation by environmental stress and pro- inflammatory cytokines by phosphorylating a number of transcription factors, primarily components of AP-1 such as c-Jun and ATF2 and thus regulates AP-1 transcriptional activity. Required for stress-induced neuronal apoptosis and the pathogenesis of glutamate excitotoxicity MAPK10 4q22.1-q23 Cytoplasm None 6.78 52586.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6872 GenAtlas MAPK10 GeneCards MAPK10 GenBank Gene Database U07620 GenBank Protein Database 468151 UniProtKB P53779 UniProt Accession MK10_HUMAN c-Jun N-terminal kinase 3 EC 2.7.11.24 MAP kinase p49 3F12 Stress-activated protein kinase JNK3 >Mitogen-activated protein kinase 10 MSLHFLYYCSEPTLDVKIAFCQGFDKQVDVSYIAKHYNMSKSKVDNQFYSVEVGDSTFTV LKRYQNLKPIGSGAQGIVCAAYDAVLDRNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNH KNIISLLNVFTPQKTLEEFQDVYLVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHL HSAGIIHRDLKPSNIVVKSDCTLKILDFGLARTAGTSFMMTPYVVTRYYRAPEVILGMGY KENVDIWSVGCIMGEMVRHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRNYVEN RPKYAGLTFPKLFPDSLFPADSEHNKLKASQARDLLSKMLVIDPAKRISVDDALQHPYIN VWYDPAEVEAPPPQIYDKQLDEREHTIEEWKELIYKEVMNSEEKTKNGVVKGQPSPSGAA VNSSESLPPSSSVNDISSMSTDQTLASDTDSSLEASAGPLGCCR >1395 bp ATGAGCCTCCATTTCTTATACTACTGCAGTGAACCAACATTGGATGTGAAAATTGCCTTT TGTCAGGGATTCGATAAACAAGTGGATGTGTCATATATTGCCAAACATTACAACATGAGC AAAAGCAAAGTTGACAACCAGTTCTACAGTGTGGAAGTGGGAGACTCAACCTTCACAGTT CTCAAGCGCTACCAGAATCTAAAGCCTATTGGCTCTGGGGCTCAGGGCATAGTTTGTGCC GCGTATGATGCTGTCCTTGACAGAAATGTGGCCATTAAGAAGCTCAGCAGACCCTTTCAG AACCAAACACATGCCAAGAGAGCGTACCGGGAGCTGGTCCTCATGAAGTGTGTGAACCAT AAAAACATTATTAGTTTATTAAATGTCTTCACACCCCAGAAAACGCTGGAGGAGTTCCAA GATGTTTACTTAGTAATGGAACTGATGGATGCCAACTTATGTCAAGTGATTCAGATGGAA TTAGACCATGAGCGAATGTCTTACCTGCTGTACCAAATGTTGTGTGGCATTAAGCACCTC CATTCTGCTGGAATTATTCACAGGGATTTAAAACCAAGTAACATTGTAGTCAAGTCTGAT TGCACATTGAAAATCCTGGACTTTGGACTGGCCAGGACAGCAGGCACAAGCTTCATGATG ACTCCATATGTGGTGACACGTTATTACAGAGCCCCTGAGGTCATCCTGGGGATGGGCTAC AAGGAGAACGTGGATATATGGTCTGTGGGATGCATTATGGGAGAAATGGTTCGCCACAAA ATCCTCTTTCCAGGAAGGGACTATATTGACCAGTGGAATAAGGTAATTGAACAACTAGGA ACACCATGTCCAGAATTCATGAAGAAATTGCAACCCACAGTAAGAAACTATGTGGAGAAT CGGCCCAAGTATGCGGGACTCACCTTCCCCAAACTCTTCCCAGATTCCCTCTTCCCAGCG GACTCCGAGCACAATAAACTCAAAGCCAGCCAAGCCAGGGACTTGTTGTCAAAGATGCTA GTGATTGACCCAGCAAAAAGAATATCAGTGGACGACGCCTTACAGCATCCCTACATCAAC GTCTGGTATGACCCAGCCGAAGTGGAGGCGCCTCCACCTCAGATATATGACAAGCAGTTG GATGAAAGAGAACACACAATTGAAGAATGGAAAGAACTTATCTACAAGGAAGTAATGAAT TCAGAAGAAAAGACTAAAAATGGTGTAGTAAAAGGACAGCCTTCTCCTTCAGGTGCAGCA GTGAACAGCAGTGAGAGTCTCCCTCCATCCTCGTCTGTCAATGACATCTCCTCCATGTCC ACCGACCAGACCCTGGCATCTGACACTGACAGCAGCCTGGAAGCCTCGGCAGGACCCCTG GGTTGTTGCAGGTGA PF00069 Pkinase function protein serine/threonine kinase activity function receptor signaling protein serine/threonine kinase activity function nucleotide binding function MAP kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE	" experimental This compound belongs to the methoxyphenols and derivatives. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Methoxyphenols and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenols and Derivatives Indolines Anisoles Alkyl Aryl Ethers Substituted Pyrroles Secondary Carboxylic Acid Amides Carboxylic Acids Enols Polyamines anisole phenol ether alkyl aryl ether substituted pyrrole pyrrole secondary carboxylic acid amide carboxamide group polyamine enol carboxylic acid carboxylic acid derivative ether organonitrogen compound logP 3.49 ALOGPS logS -3.9 ALOGPS Water Solubility 4.58e-02 g/l ALOGPS logP 3.45 ChemAxon IUPAC Name (3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-2-one ChemAxon Traditional IUPAC Name (3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one ChemAxon Molecular Weight 332.3526 ChemAxon Monoisotopic Weight 332.116092388 ChemAxon SMILES COC1=CC(=CC=C1O)C1=CC2=C(C=C1)\C(=C\C1=CC=CN1)C(=O)N2 ChemAxon Molecular Formula C20H16N2O3 ChemAxon InChI InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11- ChemAxon InChIKey InChIKey=AYSXURJZVXBSRV-WJDWOHSUSA-N ChemAxon Polar Surface Area (PSA) 74.35 ChemAxon Refractivity 97.95 ChemAxon Polarizability 36.55 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 9.82 ChemAxon pKa (strongest basic) -2.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10125830 PubChem Substance 99443549 ChemSpider 8301349 PDB 43A BE0003382 Serine/threonine-protein kinase Chk1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase Chk1 Involved in protein kinase activity Required for checkpoint mediated cell cycle arrest in response to DNA damage or the presence of unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. Recognizes the substrate consensus sequence [R-X-X- S/T]. Binds to and phosphorylates CDC25A, CDC25B and CDC25C. Phosphorylation of CDC25A at 'Ser-178' and 'Thr-507' and phosphorylation of CDC25C at 'Ser-216' creates binding sites for 14-3-3 proteins which inhibit CDC25A and CDC25C. Phosphorylation of CDC25A at 'Ser-76', 'Ser-124', 'Ser-178', 'Ser-279' and 'Ser- 293' promotes proteolysis of CDC25A. Inhibition of CDC25 activity leads to increased inhibitory tyrosine phosphorylation of CDK- cyclin complexes and blocks cell cycle progression. Binds to and phosphorylates RAD51 at 'Thr-309', which may enhance the association of RAD51 with chromatin and promote DNA repair by homologous recombination. Binds to and phosphorylates TLK1 at 'Ser-743', which prevents the TLK1-dependent phosphorylation of the chromatin assembly factor ASF1A. This may affect chromatin assembly during S phase or DNA repair. May also phosphorylate multiple sites within the C-terminus of TP53, which promotes activation of TP53 by acetylation and enhances suppression of cellular proliferation CHEK1 11q24-q24 Nucleus. Cytoplasm None 8.38 54420.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1925 GenAtlas CHEK1 GenBank Gene Database AF016582 UniProtKB O14757 UniProt Accession CHK1_HUMAN EC 2.7.11.1 >Serine/threonine-protein kinase Chk1 MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINK MLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVY LHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLK RREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLA LLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDF SPVNSASSEENVKYSSSQPEPRTGLSLWDTSPSYIDKLVQGISFSQPTCPDHMLLNSQLL GTPGSSQNPWQRLVKRMTRFFTKLDADKSYQCLKETCEKLGYQWKKSCMNQVTISTTDRR NNKLIFKVNLLEMDDKILVDFRLSKGDGLEFKRHFLKIKGKLIDIVSSQKVWLPAT >1431 bp ATGGCAGTGCCCTTTGTGGAAGACTGGGACTTGGTGCAAACCCTGGGAGAAGGTGCCTAT GGAGAAGTTCAACTTGCTGTGAATAGAGTAACTGAAGAAGCAGTCGCAGTGAAGATTGTA GATATGAAGCGTGCCGTAGACTGTCCAGAAAATATTAAGAAAGAGATCTGTATCAATAAA ATGCTAAATCATGAAAATGTAGTAAAATTCTATGGTCACAGGAGAGAAGGCAATATCCAA TATTTATTTCTGGAGTACTGTAGTGGAGGAGAGCTTTTTGACAGAATAGAGCCAGACATA GGCATGCCTGAACCAGATGCTCAGAGATTCTTCCATCAACTCATGGCAGGGGTGGTTTAT CTGCATGGTATTGGAATAACTCACAGGGATATTAAACCAGAAAATCTTCTGTTGGATGAA AGGGATAACCTCAAAATCTCAGACTTTGGCTTGGCAACAGTATTTCGGTATAATAATCGT GAGCGTTTGTTGAACAAGATGTGTGGTACTTTACCATATGTTGCTCCAGAACTTCTGAAG AGAAGAGAATTTCATGCAGAACCAGTTGATGTTTGGTCCTGTGGAATAGTACTTACTGCA ATGCTCGCTGGAGAATTGCCATGGGACCAACCCAGTGACAGCTGTCAGGAGTATTCTGAC TGGAAAGAAAAAAAAACATACCTCAACCCTTGGAAAAAAATCGATTCTGCTCCTCTAGCT CTGCTGCATAAAATCTTAGTTGAGAATCCATCAGCAAGAATTACCATTCCAGACATCAAA AAAGATAGATGGTACAACAAACCCCTCAAGAAAGGGGCAAAAAGGCCCCGAGTCACTTCA GGTGGTGTGTCAGAGTCTCCCAGTGGATTTTCTAAGCACATTCAATCCAATTTGGACTTC TCTCCAGTAAACAGTGCTTCTAGTGAAGAAAATGTGAAGTACTCCAGTTCTCAGCCAGAA CCCCGCACAGGTCTTTCCTTATGGGATACCAGCCCCTCATACATTGATAAATTGGTACAA GGGATCAGCTTTTCCCAGCCCACATGTCCTGATCATATGCTTTTGAATAGTCAGTTACTT GGCACCCCAGGATCCTCACAGAACCCCTGGCAGCGGTTGGTCAAAAGAATGACACGATTC TTTACCAAATTGGATGCAGACAAATCTTATCAATGCCTGAAAGAGACTTGTGAGAAGTTG GGCTATCAATGGAAGAAAAGTTGTATGAATCAGGTTACTATATCAACAACTGATAGGAGA AACAATAAACTCATTTTCAAAGTGAATTTGTTAGAAATGGATGATAAAATATTGGTTGAC TTCCGGCTTTCTAAGGGTGATGGATTGGAGTTCAAGAGACACTTCCTGAAGATTAAAGGG AAGCTGATTGATATTGTGAGCAGCCAGAAGGTTTGGCTTCCTGCCACATGA PF00069 Pkinase function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification "
drug:(3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE	" experimental This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzenesulfonamides Indolines Substituted Pyrroles Sulfonamides Sulfonyls Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids substituted pyrrole pyrrole sulfonic acid derivative sulfonyl sulfonamide secondary carboxylic acid amide carboxamide group carboxylic acid derivative polyamine carboxylic acid amine organonitrogen compound logP 2.63 ALOGPS logS -3.5 ALOGPS Water Solubility 1.07e-01 g/l ALOGPS logP 2.53 ChemAxon IUPAC Name (3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide ChemAxon Traditional IUPAC Name (3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide ChemAxon Molecular Weight 371.453 ChemAxon Monoisotopic Weight 371.130362243 ChemAxon SMILES CN(C)S(=O)(=O)C1=CC=C2NC(=O)\C(=C/C3=CC4=C(CCCC4)N3)C2=C1 ChemAxon Molecular Formula C19H21N3O3S ChemAxon InChI InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10- ChemAxon InChIKey InChIKey=LOGJQOUIVKBFGH-YBEGLDIGSA-N ChemAxon Polar Surface Area (PSA) 82.27 ChemAxon Refractivity 103.83 ChemAxon Polarizability 40.55 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.72 ChemAxon pKa (strongest basic) -2.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5312137 PubChem Substance 99444510 ChemSpider 4471568 PDB K88 BE0000418 Calmodulin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Calmodulin Involved in calcium ion binding Calmodulin mediates the control of a large number of enzymes and other proteins by Ca(2+). Among the enzymes to be stimulated by the calmodulin-Ca(2+) complex are a number of protein kinases and phosphatases CALM1 14q24-q31 None 3.84 16707.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1442 GenAtlas CALM1 GeneCards CALM1 GenBank Gene Database J04046 GenBank Protein Database 179888 UniProtKB P62158 UniProt Accession CALM_HUMAN CaM >Calmodulin ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEEFVQMMTAK >450 bp ATGGCTGACCAGCTGACTGAGGAGCAGATTGCAGAGTTCAAGGAGGCCTTCTCCCTCTTT GACAAGGATGGAGATGGCACTATCACCACCAAGGAGTTGGGGACAGTGATGAGATCCCTG GGACAGAACCCCACTGAAGCAGAGCTGCAGGATATGATCAATGAGGTGGATGCAGATGGG AACGGGACCATTGACTTCCCGGAGTTCCTGACCATGATGGCCAGAAAGATGAAGGACACA GACAGTGAGGAGGAGATCCGAGAGGCGTTCCGTGTCTTTGACAAGGATGGGAATGGCTAC ATCAGCGCCGCAGAGCTGCGTCACGTAATGACGAACCTGGGGGAGAAGCTGACCGATGAG GAGGTGGATGAGATGATCAGGGAGGCTGACATCGATGGAGATGGCCAGGTCAATTATGAA GAGTTTGTACAGATGATGACTGCAAAGTGA PF00036 efhand function binding function ion binding function cation binding function calcium ion binding BE0004108 Calcium/calmodulin-dependent protein kinase type II subunit delta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Calcium/calmodulin-dependent protein kinase type II subunit delta CAMK2D Human UniProtKB Q13557 UniProt Accession KCC2D_HUMAN "
drug:(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol	" experimental This compound belongs to the ureides. These are compounds containing an ureide group with the general structure R1-CO-NH-CO-N(R)2R3, formally derived by the acylation of urea. Ureides Organic Compounds Organic Acids and Derivatives Organic Carbonic Acids and Derivatives Ureas Piperidines Secondary Alcohols Tertiary Amines 1,2-Diols Polyamines piperidine 1,2-diol secondary alcohol tertiary amine polyol polyamine amine alcohol organonitrogen compound logP 1.1 ALOGPS logS -1.9 ALOGPS Water Solubility 3.71e+00 g/l ALOGPS logP 0.95 ChemAxon IUPAC Name (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol ChemAxon Traditional IUPAC Name (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol ChemAxon Molecular Weight 316.3932 ChemAxon Monoisotopic Weight 316.199822016 ChemAxon SMILES [H][C@]12CO\C(=N/CCCCCCCC)N1[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O ChemAxon Molecular Formula C15H28N2O5 ChemAxon InChI InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1 ChemAxon InChIKey InChIKey=QJILQIWQVOAQBB-KRIYVDMXSA-N ChemAxon Polar Surface Area (PSA) 105.75 ChemAxon Refractivity 80.43 ChemAxon Polarizability 35.59 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.16 ChemAxon pKa (strongest basic) 2.52 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937123 PubChem Substance 99444561 PDB LGS BE0001810 Beta-glucosidase A Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-glucosidase A Carbohydrate transport and metabolism Hydrolysis of terminal, non-reducing beta-D- glucose residues with release of beta-D-glucose bglA Cytoplasmic None 5.64 51549.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database X74163 GenBank Protein Database 395291 UniProtKB Q08638 UniProt Accession BGLA_THEMA Beta-D- glucoside glucohydrolase Cellobiase EC 3.2.1.21 Gentiobiase >Beta-glucosidase A MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNR WKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIY HWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVH APGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVR FMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLV KFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVV SEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVD YSTQKRIVKDSGYWYSNVVKNNGLED >1341 bp ATGAACGTGAAAAAGTTCCCTGAAGGATTCCTCTGGGGTGTTGCAACAGCTTCCTACCAG ATCGAGGGTTCTCCCCTCGCAGACGGAGCTGGTATGTCTATCTGGCACACCTTCTCCCAT ACTCCTGGAAATGTAAAGAACGGTGACACGGGAGATGTGGCCTGCGACCACTACAACAGA TGGAAAGAGGACATTGAAATCATAGAGAAACTCGGAGTAAAGGCTTACAGATTTTCAATC AGCTGGCCAAGAATACTTCCGGAAGGAACAGGAAGGGTGAATCAGAAAGGACTGGATTTT TACAACAGGATCATAGACACCCTGCTGGAAAAAGGTATCACACCCTTTGTGACCATCTAT CACTGGGATCTTCCCTTCGCTCTTCAGCTGAAAGGAGGATGGGCGAACAGAGAAATAGCG GATTGGTTCGCAGAATACTCAAGGGTTCTCTTTGAAAATTTCGGTGATCGTGTGAAGAAC TGGATCACCTTGAACGAACCGTGGGTTGTTGCCATAGTGGGGCATCTGTACGGAGTCCAC GCTCCTGGAATGAGAGATATTTACGTGGCTTTCCGAGCTGTTCACAATCTCTTGAGGGCA CACGCCAGAGCGGTGAAAGTGTTCAGGGAAACCGTGAAAGATGGAAAGATCGGAATAGTT TTCAACAATGGATATTTCGAACCTGCGAGTGAAAAAGAAGAAGACATCAGAGCGGTGAGA TTCATGCATCAGTTCAACAACTATCCTCTCTTTCTCAATCCGATCTACAGAGGAGATTAC CCGGAGCTCGTTCTGGAATTTGCCAGAGAGTATCTACCGGAGAATTACAAAGATGACATG TCCGAGATACAGGAAAAGATCGACTTTGTTGGATTGAACTATTACTCCGGTCATTTGGTG AAGTTCGATCCAGATGCACCAGCTAAGGTCTCTTTCGTTGAAAGGGATCTTCCAAAAACA GCCATGGGATGGGAGATCGTTCCAGAAGGAATCTACTGGATCCTGAAGAAGGTGAAAGAA GAATACAACCCACCAGAGGTTTACATCACAGAGAATGGGGCTGCTTTTGACGACGTAGTT AGTGAAGATGGAAGAGTTCACGATCAAAACAGAATCGATTATTTGAAGGCCCACATTGGT CAGGCATGGAAGGCCATACAGGAGGGAGTGCCGCTTAAAGGTTACTTCGTCTGGTCGCTC CTCGACAATTTCGAATGGGCAGAGGGATATTCCAAGAGATTTGGTATTGTGTATGTAGAC TACAGCACTCAAAAACGCATCGTAAAAGACAGTGGGTACTGGTACTCGAATGTGGTTAAA AACAACGGTCTGGAAGACTGA PF00232 Glyco_hydro_1 function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism "
drug:(3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol	" experimental This compound belongs to the piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Piperidines Organic Compounds Heterocyclic Compounds Piperidines Thiazolidines Secondary Alcohols Tertiary Amines 1,2-Diols Polyamines thiazolidine 1,2-diol polyol tertiary amine secondary alcohol polyamine amine alcohol organonitrogen compound logP 1.32 ALOGPS logS -2.5 ALOGPS Water Solubility 1.18e+00 g/l ALOGPS logP 1.48 ChemAxon IUPAC Name (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)-hexahydro-1H-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol ChemAxon Traditional IUPAC Name (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol ChemAxon Molecular Weight 332.459 ChemAxon Monoisotopic Weight 332.176978084 ChemAxon SMILES [H][C@]12CS\C(=N/CCCCCCCC)N1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O ChemAxon Molecular Formula C15H28N2O4S ChemAxon InChI InChI=1/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/s2 ChemAxon InChIKey InChIKey=HXWFEIXEWVGTGU-ONANFSEINA-N ChemAxon Polar Surface Area (PSA) 96.52 ChemAxon Refractivity 86.66 ChemAxon Polarizability 37.17 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.18 ChemAxon pKa (strongest basic) 4.18 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PDB AMF BE0001810 Beta-glucosidase A Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-glucosidase A Carbohydrate transport and metabolism Hydrolysis of terminal, non-reducing beta-D- glucose residues with release of beta-D-glucose bglA Cytoplasmic None 5.64 51549.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database X74163 GenBank Protein Database 395291 UniProtKB Q08638 UniProt Accession BGLA_THEMA Beta-D- glucoside glucohydrolase Cellobiase EC 3.2.1.21 Gentiobiase >Beta-glucosidase A MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNR WKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIY HWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVH APGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVR FMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLV KFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVV SEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVD YSTQKRIVKDSGYWYSNVVKNNGLED >1341 bp ATGAACGTGAAAAAGTTCCCTGAAGGATTCCTCTGGGGTGTTGCAACAGCTTCCTACCAG ATCGAGGGTTCTCCCCTCGCAGACGGAGCTGGTATGTCTATCTGGCACACCTTCTCCCAT ACTCCTGGAAATGTAAAGAACGGTGACACGGGAGATGTGGCCTGCGACCACTACAACAGA TGGAAAGAGGACATTGAAATCATAGAGAAACTCGGAGTAAAGGCTTACAGATTTTCAATC AGCTGGCCAAGAATACTTCCGGAAGGAACAGGAAGGGTGAATCAGAAAGGACTGGATTTT TACAACAGGATCATAGACACCCTGCTGGAAAAAGGTATCACACCCTTTGTGACCATCTAT CACTGGGATCTTCCCTTCGCTCTTCAGCTGAAAGGAGGATGGGCGAACAGAGAAATAGCG GATTGGTTCGCAGAATACTCAAGGGTTCTCTTTGAAAATTTCGGTGATCGTGTGAAGAAC TGGATCACCTTGAACGAACCGTGGGTTGTTGCCATAGTGGGGCATCTGTACGGAGTCCAC GCTCCTGGAATGAGAGATATTTACGTGGCTTTCCGAGCTGTTCACAATCTCTTGAGGGCA CACGCCAGAGCGGTGAAAGTGTTCAGGGAAACCGTGAAAGATGGAAAGATCGGAATAGTT TTCAACAATGGATATTTCGAACCTGCGAGTGAAAAAGAAGAAGACATCAGAGCGGTGAGA TTCATGCATCAGTTCAACAACTATCCTCTCTTTCTCAATCCGATCTACAGAGGAGATTAC CCGGAGCTCGTTCTGGAATTTGCCAGAGAGTATCTACCGGAGAATTACAAAGATGACATG TCCGAGATACAGGAAAAGATCGACTTTGTTGGATTGAACTATTACTCCGGTCATTTGGTG AAGTTCGATCCAGATGCACCAGCTAAGGTCTCTTTCGTTGAAAGGGATCTTCCAAAAACA GCCATGGGATGGGAGATCGTTCCAGAAGGAATCTACTGGATCCTGAAGAAGGTGAAAGAA GAATACAACCCACCAGAGGTTTACATCACAGAGAATGGGGCTGCTTTTGACGACGTAGTT AGTGAAGATGGAAGAGTTCACGATCAAAACAGAATCGATTATTTGAAGGCCCACATTGGT CAGGCATGGAAGGCCATACAGGAGGGAGTGCCGCTTAAAGGTTACTTCGTCTGGTCGCTC CTCGACAATTTCGAATGGGCAGAGGGATATTCCAAGAGATTTGGTATTGTGTATGTAGAC TACAGCACTCAAAAACGCATCGTAAAAGACAGTGGGTACTGGTACTCGAATGTGGTTAAA AACAACGGTCTGGAAGACTGA PF00232 Glyco_hydro_1 function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "
drug:(3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol	" experimental This compound belongs to the ureides. These are compounds containing an ureide group with the general structure R1-CO-NH-CO-N(R)2R3, formally derived by the acylation of urea. Ureides Organic Compounds Organic Acids and Derivatives Organic Carbonic Acids and Derivatives Ureas Piperidines Secondary Alcohols Tertiary Amines 1,2-Diols Polyamines piperidine 1,2-diol secondary alcohol tertiary amine polyol polyamine amine alcohol organonitrogen compound logP 1.1 ALOGPS logS -1.9 ALOGPS Water Solubility 3.71e+00 g/l ALOGPS logP 0.95 ChemAxon IUPAC Name (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol ChemAxon Traditional IUPAC Name (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol ChemAxon Molecular Weight 316.3932 ChemAxon Monoisotopic Weight 316.199822016 ChemAxon SMILES [H][C@]12CO\C(=N/CCCCCCCC)N1[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O ChemAxon Molecular Formula C15H28N2O5 ChemAxon InChI InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11+,12+,13-,14+/m1/s1 ChemAxon InChIKey InChIKey=QJILQIWQVOAQBB-FOERHGQSSA-N ChemAxon Polar Surface Area (PSA) 105.75 ChemAxon Refractivity 80.43 ChemAxon Polarizability 35.56 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.16 ChemAxon pKa (strongest basic) 2.52 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937066 PubChem Substance 99443838 PDB AM3 BE0001810 Beta-glucosidase A Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-glucosidase A Carbohydrate transport and metabolism Hydrolysis of terminal, non-reducing beta-D- glucose residues with release of beta-D-glucose bglA Cytoplasmic None 5.64 51549.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database X74163 GenBank Protein Database 395291 UniProtKB Q08638 UniProt Accession BGLA_THEMA Beta-D- glucoside glucohydrolase Cellobiase EC 3.2.1.21 Gentiobiase >Beta-glucosidase A MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNR WKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIY HWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVH APGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVR FMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLV KFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVV SEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVD YSTQKRIVKDSGYWYSNVVKNNGLED >1341 bp ATGAACGTGAAAAAGTTCCCTGAAGGATTCCTCTGGGGTGTTGCAACAGCTTCCTACCAG ATCGAGGGTTCTCCCCTCGCAGACGGAGCTGGTATGTCTATCTGGCACACCTTCTCCCAT ACTCCTGGAAATGTAAAGAACGGTGACACGGGAGATGTGGCCTGCGACCACTACAACAGA TGGAAAGAGGACATTGAAATCATAGAGAAACTCGGAGTAAAGGCTTACAGATTTTCAATC AGCTGGCCAAGAATACTTCCGGAAGGAACAGGAAGGGTGAATCAGAAAGGACTGGATTTT TACAACAGGATCATAGACACCCTGCTGGAAAAAGGTATCACACCCTTTGTGACCATCTAT CACTGGGATCTTCCCTTCGCTCTTCAGCTGAAAGGAGGATGGGCGAACAGAGAAATAGCG GATTGGTTCGCAGAATACTCAAGGGTTCTCTTTGAAAATTTCGGTGATCGTGTGAAGAAC TGGATCACCTTGAACGAACCGTGGGTTGTTGCCATAGTGGGGCATCTGTACGGAGTCCAC GCTCCTGGAATGAGAGATATTTACGTGGCTTTCCGAGCTGTTCACAATCTCTTGAGGGCA CACGCCAGAGCGGTGAAAGTGTTCAGGGAAACCGTGAAAGATGGAAAGATCGGAATAGTT TTCAACAATGGATATTTCGAACCTGCGAGTGAAAAAGAAGAAGACATCAGAGCGGTGAGA TTCATGCATCAGTTCAACAACTATCCTCTCTTTCTCAATCCGATCTACAGAGGAGATTAC CCGGAGCTCGTTCTGGAATTTGCCAGAGAGTATCTACCGGAGAATTACAAAGATGACATG TCCGAGATACAGGAAAAGATCGACTTTGTTGGATTGAACTATTACTCCGGTCATTTGGTG AAGTTCGATCCAGATGCACCAGCTAAGGTCTCTTTCGTTGAAAGGGATCTTCCAAAAACA GCCATGGGATGGGAGATCGTTCCAGAAGGAATCTACTGGATCCTGAAGAAGGTGAAAGAA GAATACAACCCACCAGAGGTTTACATCACAGAGAATGGGGCTGCTTTTGACGACGTAGTT AGTGAAGATGGAAGAGTTCACGATCAAAACAGAATCGATTATTTGAAGGCCCACATTGGT CAGGCATGGAAGGCCATACAGGAGGGAGTGCCGCTTAAAGGTTACTTCGTCTGGTCGCTC CTCGACAATTTCGAATGGGCAGAGGGATATTCCAAGAGATTTGGTATTGTGTATGTAGAC TACAGCACTCAAAAACGCATCGTAAAAGACAGTGGGTACTGGTACTCGAATGTGGTTAAA AACAACGGTCTGGAAGACTGA PF00232 Glyco_hydro_1 function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "
drug:(3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one	" experimental This compound belongs to the pyrroloquinolines. These are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. Pyrroloquinolines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Pyrroloquinolines Phenylpyrrolidines Benzene and Substituted Derivatives Pyrroles Tertiary Alcohols Tertiary Amines Ketones Carboxamidines Polyamines 1-phenylpyrrolidine benzene pyrrole pyrrolidine tertiary alcohol ketone tertiary amine amidine carboxylic acid amidine polyamine alcohol amine carbonyl group organonitrogen compound logP 1.82 ALOGPS logS -3 ALOGPS Water Solubility 2.57e-01 g/l ALOGPS logP 2.37 ChemAxon IUPAC Name (3aS)-3a-hydroxy-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one ChemAxon Traditional IUPAC Name (3aS)-3a-hydroxy-1-phenyl-2H,3H-pyrrolo[2,3-b]quinolin-4-one ChemAxon Molecular Weight 278.3053 ChemAxon Monoisotopic Weight 278.105527702 ChemAxon SMILES O[C@@]12CCN(C1=NC1=C(C=CC=C1)C2=O)C1=CC=CC=C1 ChemAxon Molecular Formula C17H14N2O2 ChemAxon InChI InChI=1S/C17H14N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2/t17-/m1/s1 ChemAxon InChIKey InChIKey=DOMYOVZXZIZTRD-QGZVFWFLSA-N ChemAxon Polar Surface Area (PSA) 52.9 ChemAxon Refractivity 82.2 ChemAxon Polarizability 29.32 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 11.54 ChemAxon pKa (strongest basic) 2.25 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24178121 PubChem Substance 99443941 PDB BL7 BE0003893 Myosin-14 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Myosin-14 Cell cycle control, cell division, chromosome partitioning Cellular myosin that appears to play a role in cytokinesis, cell shape, and specialized functions such as secretion and capping (By similarity) MYH14 19q13.33 None 5.69 227999.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:23212 GeneCards MYH14 GenBank Gene Database AY165122 GenBank Protein Database 33438760 UniProtKB Q7Z406 UniProt Accession MYH14_HUMAN Myosin heavy chain 14 Myosin heavy chain, non-muscle IIc NMHC II-C Non-muscle myosin heavy chain IIc >Myosin-14 MAAVTMSVPGRKAPPRPGPVPEAAQPFLFTPRGPSAGGGPGSGTSPQVEWTARRLVWVPS ELHGFEAAALRDEGEEEAEVELAESGRRLRLPRDQIQRMNPPKFSKAEDMAELTCLNEAS VLHNLRERYYSGLIYTYSGLFCVVINPYKQLPIYTEAIVEMYRGKKRHEVPPHVYAVTEG AYRSMLQDREDQSILCTGESGAGKTENTKKVIQYLAHVASSPKGRKEPGVPGELERQLLQ ANPILEAFGNAKTVKNDNSSRFGKFIRINFDVAGYIVGANIETYLLEKSRAIRQAKDECS FHIFYQLLGGAGEQLKADLLLEPCSHYRFLTNGPSSSPGQERELFQETLESLRVLGFSHE EIISMLRMVSAVLQFGNIALKRERNTDQATMPDNTAAQKLCRLLGLGVTDFSRALLTPRI KVGRDYVQKAQTKEQADFALEALAKATYERLFRWLVLRLNRALDRSPRQGASFLGILDIA GFEIFQLNSFEQLCINYTNEKLQQLFNHTMFVLEQEEYQREGIPWTFLDFGLDLQPCIDL IERPANPPGLLALLDEECWFPKATDKSFVEKVAQEQGGHPKFQRPRHLRDQADFSVLHYA GKVDYKANEWLMKNMDPLNDNVAALLHQSTDRLTAEIWKDVEGIVGLEQVSSLGDGPPGG RPRRGMFRTVGQLYKESLSRLMATLSNTNPSFVRCIVPNHEKRAGKLEPRLVLDQLRCNG VLEGIRICRQGFPNRILFQEFRQRYEILTPNAIPKGFMDGKQACEKMIQALELDPNLYRV GQSKIFFRAGVLAQLEEERDLKVTDIIVSFQAAARGYLARRAFQKRQQQQSALRVMQRNC AAYLKLRHWQWWRLFTKVKPLLQVTRQDEVLQARAQELQKVQELQQQSAREVGELQGRVA QLEEERARLAEQLRAEAELCAEAEETRGRLAARKQELELVVSELEARVGEEEECSRQMQT EKKRLQQHIQELEAHLEAEEGARQKLQLEKVTTEAKMKKFEEDLLLLEDQNSKLSKSGSC WKIVWPSSHPRQLRRRRRSRASISYGSNMRPQSQTWRDRLRKEEKGRQELEKLKRRLDGE SSELQEQMVEQQQRAEELRAQLGRKEEELQAALARAEDEGGARAQLLKSLREAQAALAEA QEDLESERVARTKAEKQRRDLGEELEALRGELEDTLDSTNAQQELRSKREQEVTELKKTL EEETRIHEAAVQELRQRHGQALGELAEQLEQARRGKGAWEKTRLALEAEVSELRAELSSL QTARQEGEQRRRRLELQLQEVQGRAGDGERARAEAAEKLQRAQAELENVSGALNEAESKT IRLSKELSSTEAQLHDAQELLQEETRAKLALGSRVRAMEAEAAGLREQLEEEAAARERAG RELQTAQAQLSEWRRRQEEEAGALEAGEEARRRAAREAEALTQRLAEKTETVDRLERGRR RLQQELDDATMDLEQQRQLVSTLEKKQRKFDQLLAEEKAAVLRAVEERERAEAEGREREA RALSLTRALEEEQEAREELERQNRALRAELEALLSSKDDVGKSVHELERACRVAEQAAND LRAQVTELEDELTAAEDAKLRLEVTVQALKTQHERDLQGRDEAGEERRRQLAKQLRDAEV ERDEERKQRTLAVAARKKLEGELEELKAQMASAGQGKEEAVKQLRKMQAQMKELWREVEE TRTSREEIFSQNRESEKRLKGLEAEVLRLQEELAASDRARRQAQQDRDEMADEVANGNLS KAAILEEKRQLEGRLGQLEEELEEEQSNSELLNDRYRKLLLQVESLTTELSAERSFSAKA ESGRQQLERQIQELRGRLGEEDAGARARHKMTIAALESKLAQAEEQLEQETRERILSGKL VRRAEKRLKEVVLQVEEERRVADQLRDQLEKGNLRVKQLKRQLEEAEEEASRAQAGRRRL QRELEDVTESAESMNREVTTLRNRLRRGPLTFTTRTVRQVFRLEEGVASDEEAEEAQPGS GPSPEPEGSPPAHPQ >5988 bp ATGGCAGCCGTGACCATGTCGGTGCCCGGGCGGAAGGCGCCCCCCAGGCCGGGCCCAGTG CCCGAGGCGGCCCAGCCGTTCCTGTTCACGCCCCGCGGGCCCAGCGCGGGTGGCGGGCCT GGCTCGGGCACCTCCCCGCAGGTGGAGTGGACGGCCCGGCGTCTCGTGTGGGTGCCTTCG GAGCTTCACGGGTTCGAGGCGGCGGCGCTGCGGGACGAAGGCGAGGAGGAGGCGGAGGTG GAGCTGGCGGAGAGCGGGAGGCGGCTGCGACTGCCGCGGGACCAGATCCAGCGCATGAAC CCGCCCAAGTTCAGCAAGGCCGAGGACATGGCCGAGCTGACCTGCCTCAACGAGGCCTCG GTCCTGCACAACCTCCGGGAGCGGTACTACTCCGGCCTCATCTACACGTACTCCGGCCTT TTCTGTGTGGTCATCAACCCGTACAAGCAGCTTCCCATCTACACAGAAGCCATTGTGGAG ATGTACCGGGGCAAGAAGCGCCACGAGGTGCCACCCCACGTGTACGCAGTGACCGAGGGG GCCTATCGGAGCATGCTGCAGGATCGTGAGGACCAGTCCATTCTCTGCACTGGAGAGTCT GGAGCTGGGAAGACGGAAAACACCAAGAAGGTCATCCAGTACCTCGCCCACGTGGCATCG TCTCCAAAGGGCAGGAAGGAGCCGGGTGTCCCCGGTGAGCTGGAGCGGCAGCTGCTTCAG GCCAACCCCATCCTAGAGGCCTTTGGCAATGCCAAGACAGTGAAGAATGACAACTCCTCC CGATTCGGCAAATTCATCCGCATCAACTTTGATGTTGCCGGGTACATCGTGGGCGCCAAC ATTGAGACCTACCTGCTGGAGAAGTCGCGGGCCATCCGCCAGGCCAAGGACGAGTGCAGC TTCCACATCTTCTACCAGCTGCTGGGGGGCGCTGGAGAGCAGCTCAAAGCCGACCTCCTC CTCGAGCCCTGCTCCCACTACCGGTTCCTGACCAACGGGCCGTCATCCTCTCCCGGCCAG GAGCGGGAACTCTTCCAGGAGACGCTGGAGTCGCTGCGGGTCCTGGGATTCAGCCACGAG GAAATCATCTCCATGCTGCGGATGGTCTCAGCAGTTCTCCAGTTTGGCAACATTGCCTTG AAGAGAGAACGGAACACCGATCAAGCCACCATGCCTGACAACACAGCTGCACAGAAGCTC TGCCGCCTCTTGGGACTGGGGGTGACGGATTTCTCCCGAGCCTTGCTCACCCCTCGCATC AAAGTTGGCCGAGACTATGTGCAGAAAGCCCAGACTAAGGAACAGGCTGACTTCGCGCTG GAGGCCCTGGCCAAGGCCACCTACGAGCGCCTCTTCCGCTGGCTGGTTCTGCGCCTCAAC CGGGCCTTGGACCGCAGCCCCCGCCAAGGCGCCTCCTTCCTGGGCATCCTGGACATCGCG GGCTTTGAGATCTTCCAGCTGAACTCCTTCGAGCAGCTCTGCATCAACTACACCAACGAG AAGCTGCAGCAGCTCTTCAACCACACCATGTTCGTGCTGGAGCAGGAGGAGTACCAGCGT GAGGGCATCCCCTGGACCTTCCTCGACTTTGGCCTCGACCTGCAGCCCTGCATCGACCTC ATCGAGCGGCCGGCCAACCCCCCTGGACTCCTGGCCCTGCTGGATGAGGAGTGCTGGTTC CCGAAGGCCACAGACAAGTCGTTTGTGGAGAAGGTAGCCCAGGAGCAGGGCGGCCACCCC AAGTTCCAGCGGCCGAGGCACCTGCGGGATCAGGCCGACTTCAGTGTTCTCCACTACGCG GGCAAGGTCGACTACAAGGCCAACGAGTGGCTGATGAAAAACATGGACCCTCTGAATGAC AACGTCGCAGCCTTGCTCCACCAGAGCACAGACCGGCTGACGGCAGAGATCTGGAAAGAC GTGGAGGGCATCGTGGGGCTGGAACAGGTGAGCAGCCTGGGCGACGGCCCACCAGGTGGC CGCCCCCGTCGGGGTATGTTCCGGACAGTGGGACAGCTCTACAAGGAGTCCCTGAGCCGC CTCATGGCCACACTCAGCAACACCAACCCCAGTTTTGTCCGGTGCATTGTCCCCAACCAC GAGAAGAGGGCCGGGAAGCTGGAGCCACGGCTGGTGCTGGACCAGCTTCGCTGCAACGGG GTCCTGGAGGGCATCCGCATCTGTCGCCAGGGCTTCCCCAACCGCATCCTCTTCCAGGAG TTCCGGCAGCGATACGAGATCCTGACACCCAATGCCATCCCCAAGGGCTTCATGGATGGG AAGCAGGCCTGTGAAAAGATGATCCAGGCGCTGGAACTGGACCCCAACCTCTACCGCGTG GGACAGAGCAAGATCTTCTTCCGGGCTGGGGTCCTGGCCCAGCTGGAAGAGGAGCGAGAC CTGAAGGTCACCGACATCATCGTCTCCTTCCAGGCAGCTGCCCGGGGATACCTGGCTCGC AGGGCCTTCCAGAAGCGCCAGCAGCAGCAGAGCGCCCTGAGGGTGATGCAGCGGAACTGC GCGGCCTACCTCAAGCTGAGACACTGGCAGTGGTGGCGGCTGTTTACCAAGGTGAAGCCA CTGCTGCAGGTGACGCGGCAGGATGAGGTGCTGCAGGCACGGGCCCAGGAGCTGCAGAAA GTGCAGGAGCTACAGCAGCAGAGCGCCCGCGAAGTTGGGGAGCTCCAGGGCCGAGTGGCA CAGCTGGAAGAGGAGCGCGCCCGCCTGGCAGAGCAATTGCGAGCAGAGGCAGAACTGTGT GCAGAGGCCGAGGAGACGCGGGGGAGGCTGGCAGCCCGCAAGCAGGAGCTGGAGCTGGTG GTGTCAGAGCTGGAGGCTCGCGTGGGCGAGGAGGAGGAGTGCAGCCGTCAAATGCAAACC GAGAAGAAGAGGCTACAGCAGCACATACAGGAGCTAGAGGCCCACCTTGAGGCTGAGGAG GGTGCGCGGCAGAAGCTGCAGCTGGAGAAGGTGACGACAGAGGCAAAAATGAAGAAATTT GAAGAGGACCTGCTGCTCCTGGAAGACCAGAATTCCAAGCTGAGCAAGAGCGGAAGCTGC TGGAAGATCGTCTGGCCGAGTTCTCATCCCAGGCAGCTGAGGAGGAGGAGAAGGTCAAGA GCCTCAATAAGCTACGGCTCAAATATGAGGCCACAATCGCAGACATGGAGGGACCGCCTA CGGAAGGAGGAGAAGGGTCGCCAGGAGCTGGAGAAGCTGAAGCGGAGGCTGGATGGGGAG AGCTCAGAGCTGCAGGAGCAGATGGTGGAGCAGCAACAGCGGGCAGAGGAGCTGCGGGCC CAGCTGGGCCGGAAGGAGGAGGAGCTGCAGGCTGCCCTGGCCAGGGCAGAAGACGAGGGT GGGGCCCGGGCCCAGCTGCTGAAATCCCTGCGGGAGGCTCAAGCAGCCCTGGCCGAGGCC CAGGAGGACCTGGAGTCTGAGCGTGTGGCCAGGACCAAGGCGGAGAAGCAGCGCCGGGAC CTGGGCGAGGAGCTGGAGGCGCTGCGGGGCGAGCTGGAGGACACGCTGGACTCCACCAAC GCACAGCAGGAGCTCCGGTCCAAGAGGGAACAGGAGGTGACGGAGCTGAAGAAGACTCTG GAGGAGGAGACTCGCATCCACGAGGCGGCAGTGCAGGAGCTGAGGCAGCGCCACGGCCAG GCCCTGGGGGAGCTGGCGGAGCAGCTGGAGCAGGCCCGGAGGGGCAAAGGTGCATGGGAG AAGACCCGGCTGGCCCTGGAGGCCGAGGTGTCCGAGCTGCGGGCAGAACTGAGCAGCCTG CAGACTGCACGTCAGGAGGGTGAGCAGCGGAGGCGCCGCCTGGAGTTACAGCTGCAGGAG GTGCAGGGCCGGGCTGGTGATGGGGAGAGGGCACGAGCGGAGGCTGCTGAGAAGCTGCAG CGAGCCCAGGCTGAACTGGAGAATGTGTCTGGGGCGCTGAACGAGGCTGAGTCCAAAACC ATCCGTCTTAGCAAGGAGCTGAGCAGCACAGAAGCCCAGCTGCACGATGCCCAGGAGCTG CTGCAGGAGGAGACCAGGGCGAAATTGGCCTTGGGGTCCCGGGTGCGAGCCATGGAGGCT GAGGCAGCCGGGCTGCGTGAGCAGCTGGAGGAGGAGGCAGCTGCCAGGGAACGGGCGGGC CGTGAACTGCAGACTGCCCAGGCCCAGCTTTCCGAGTGGCGGCGGCGCCAGGAGGAGGAG GCAGGGGCACTGGAGGCAGGGGAGGAGGCACGGCGCCGGGCAGCCCGGGAGGCCGAGGCC CTGACCCAGCGCCTGGCAGAAAAGACAGAGACCGTGGATCGGCTGGAGCGGGGCCGCCGC CGGCTGCAGCAGGAGCTGGACGACGCCACCATGGACCTGGAGCAGCAGCGGCAGCTTGTG AGCACCCTGGAGAAGAAGCAGCGCAAGTTTGACCAGCTTCTGGCAGAGGAGAAGGCAGCT GTACTTCGGGCAGTGGAGGAACGTGAGCGGGCCGAGGCAGAGGGCCGGGAGCGTGAGGCT CGGGCCCTGTCACTGACACGGGCACTGGAGGAGGAGCAGGAGGCACGTGAGGAGCTGGAG CGGCAGAACCGGGCCCTGCGGGCTGAGCTGGAGGCACTGCTGAGCAGCAAGGATGACGTC GGCAAGAGCGTGCATGAGCTGGAACGAGCCTGCCGGGTAGCAGAACAGGCAGCCAATGAT CTGCGAGCACAGGTGACAGAACTGGAGGATGAGCTGACAGCGGCCGAGGATGCCAAGCTG CGTCTGGAGGTGACTGTGCAGGCTCTCAAGACTCAGCATGAGCGTGACCTGCAGGGCCGT GATGAGGCTGGTGAAGAGAGGCGGAGGCAGCTGGCCAAGCAGCTGAGAGATGCAGAGGTG GAGCGGGATGAGGAGCGGAAGCAGCGCACTCTGGCCGTGGCTGCCCGCAAGAAGCTGGAG GGAGAGCTGGAGGAGCTGAAGGCTCAGATGGCCTCTGCCGGCCAGGGCAAGGAGGAGGCG GTGAAGCAGCTTCGCAAGATGCAGGCCCAGATGAAGGAGCTATGGCGGGAGGTGGAGGAG ACACGCACCTCCCGGGAGGAGATCTTCTCCCAGAATCGGGAAAGTGAAAAGCGCCTCAAG GGCCTGGAGGCTGAGGTGCTGCGGCTGCAGGAGGAACTGGCCGCCTCGGACCGTGCTCGG CGGCAGGCCCAGCAGGACCGGGATGAGATGGCAGATGAGGTGGCCAATGGTAACCTTAGC AAGGCAGCCATTCTGGAGGAGAAGCGTCAGCTGGAGGGGCGCCTGGGGCAGTTGGAGGAA GAGCTGGAGGAGGAGCAGAGCAACTCAGAGCTGCTCAATGACCGCTACCGCAAGCTGCTC CTGCAGGTAGAGTCACTGACCACAGAGCTGTCAGCTGAGCGCAGTTTCTCAGCCAAGGCA GAGAGCGGGCGGCAGCAGCTGGAACGGCAGATCCAGGAGCTACGGGGACGCCTGGGTGAG GAGGATGCTGGGGCCCGTGCCCGCCACAAGATGACCATTGCTGCCCTTGAGTCTAAGTTG GCCCAGGCTGAGGAGCAGCTAGAGCAAGAGACCAGAGAGCGCATCCTCTCTGGAAAGCTG GTGCGCAGAGCTGAGAAGCGGCTTAAAGAGGTGGTGCTCCAGGTGGAGGAGGAGCGGAGG GTGGCTGACCAGCTCCGGGACCAGCTGGAGAAGGGAAACCTTCGAGTCAAGCAGCTGAAG CGGCAGCTGGAGGAGGCCGAGGAGGAGGCATCCCGGGCTCAGGCTGGCCGCCGGAGGCTG CAGCGTGAGCTGGAAGATGTCACAGAGTCGGCCGAGTCCATGAACCGTGAAGTGACCACA CTGAGGAACCGGCTTCGACGCGGCCCCCTCACCTTCACCACCCGCACGGTGCGCCAGGTC TTCCGACTAGAGGAGGGCGTGGCATCCGACGAGGAGGCAGAGGAAGCACAGCCTGGGTCT GGGCCATCCCCGGAGCCTGAGGGGTCCCCACCAGCCCACCCCCAGTGA PF00612 IQ PF00063 Myosin_head PF02736 Myosin_N PF01576 Myosin_tail_1 component myosin component protein complex function ATP binding function motor activity function binding function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding "
drug:(3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one	" experimental This compound belongs to the pyrroloquinolines. These are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. Pyrroloquinolines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Pyrroloquinolines Phenylpyrrolidines Toluenes Pyrroles Tertiary Alcohols Tertiary Amines Ketones Polyamines Carboxamidines 1-phenylpyrrolidine toluene benzene pyrrole pyrrolidine tertiary alcohol ketone tertiary amine amidine carboxylic acid amidine polyamine alcohol amine carbonyl group organonitrogen compound logP 1.93 ALOGPS logS -3.1 ALOGPS Water Solubility 2.06e-01 g/l ALOGPS logP 2.88 ChemAxon IUPAC Name (3aS)-3a-hydroxy-5-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one ChemAxon Traditional IUPAC Name (3aS)-3a-hydroxy-5-methyl-1-phenyl-2H,3H-pyrrolo[2,3-b]quinolin-4-one ChemAxon Molecular Weight 292.3318 ChemAxon Monoisotopic Weight 292.121177766 ChemAxon SMILES CC1=C2C(=CC=C1)N=C1N(CC[C@@]1(O)C2=O)C1=CC=CC=C1 ChemAxon Molecular Formula C18H16N2O2 ChemAxon InChI InChI=1S/C18H16N2O2/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,22H,10-11H2,1H3/t18-/m1/s1 ChemAxon InChIKey InChIKey=NJBBBRZNBVLTRZ-GOSISDBHSA-N ChemAxon Polar Surface Area (PSA) 52.9 ChemAxon Refractivity 87.25 ChemAxon Polarizability 31.39 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 11.55 ChemAxon pKa (strongest basic) 2.38 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24178119 PubChem Substance 99443939 PDB BL4 BE0003893 Myosin-14 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Myosin-14 Cell cycle control, cell division, chromosome partitioning Cellular myosin that appears to play a role in cytokinesis, cell shape, and specialized functions such as secretion and capping (By similarity) MYH14 19q13.33 None 5.69 227999.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:23212 GeneCards MYH14 GenBank Gene Database AY165122 GenBank Protein Database 33438760 UniProtKB Q7Z406 UniProt Accession MYH14_HUMAN Myosin heavy chain 14 Myosin heavy chain, non-muscle IIc NMHC II-C Non-muscle myosin heavy chain IIc >Myosin-14 MAAVTMSVPGRKAPPRPGPVPEAAQPFLFTPRGPSAGGGPGSGTSPQVEWTARRLVWVPS ELHGFEAAALRDEGEEEAEVELAESGRRLRLPRDQIQRMNPPKFSKAEDMAELTCLNEAS VLHNLRERYYSGLIYTYSGLFCVVINPYKQLPIYTEAIVEMYRGKKRHEVPPHVYAVTEG AYRSMLQDREDQSILCTGESGAGKTENTKKVIQYLAHVASSPKGRKEPGVPGELERQLLQ ANPILEAFGNAKTVKNDNSSRFGKFIRINFDVAGYIVGANIETYLLEKSRAIRQAKDECS FHIFYQLLGGAGEQLKADLLLEPCSHYRFLTNGPSSSPGQERELFQETLESLRVLGFSHE EIISMLRMVSAVLQFGNIALKRERNTDQATMPDNTAAQKLCRLLGLGVTDFSRALLTPRI KVGRDYVQKAQTKEQADFALEALAKATYERLFRWLVLRLNRALDRSPRQGASFLGILDIA GFEIFQLNSFEQLCINYTNEKLQQLFNHTMFVLEQEEYQREGIPWTFLDFGLDLQPCIDL IERPANPPGLLALLDEECWFPKATDKSFVEKVAQEQGGHPKFQRPRHLRDQADFSVLHYA GKVDYKANEWLMKNMDPLNDNVAALLHQSTDRLTAEIWKDVEGIVGLEQVSSLGDGPPGG RPRRGMFRTVGQLYKESLSRLMATLSNTNPSFVRCIVPNHEKRAGKLEPRLVLDQLRCNG VLEGIRICRQGFPNRILFQEFRQRYEILTPNAIPKGFMDGKQACEKMIQALELDPNLYRV GQSKIFFRAGVLAQLEEERDLKVTDIIVSFQAAARGYLARRAFQKRQQQQSALRVMQRNC AAYLKLRHWQWWRLFTKVKPLLQVTRQDEVLQARAQELQKVQELQQQSAREVGELQGRVA QLEEERARLAEQLRAEAELCAEAEETRGRLAARKQELELVVSELEARVGEEEECSRQMQT EKKRLQQHIQELEAHLEAEEGARQKLQLEKVTTEAKMKKFEEDLLLLEDQNSKLSKSGSC WKIVWPSSHPRQLRRRRRSRASISYGSNMRPQSQTWRDRLRKEEKGRQELEKLKRRLDGE SSELQEQMVEQQQRAEELRAQLGRKEEELQAALARAEDEGGARAQLLKSLREAQAALAEA QEDLESERVARTKAEKQRRDLGEELEALRGELEDTLDSTNAQQELRSKREQEVTELKKTL EEETRIHEAAVQELRQRHGQALGELAEQLEQARRGKGAWEKTRLALEAEVSELRAELSSL QTARQEGEQRRRRLELQLQEVQGRAGDGERARAEAAEKLQRAQAELENVSGALNEAESKT IRLSKELSSTEAQLHDAQELLQEETRAKLALGSRVRAMEAEAAGLREQLEEEAAARERAG RELQTAQAQLSEWRRRQEEEAGALEAGEEARRRAAREAEALTQRLAEKTETVDRLERGRR RLQQELDDATMDLEQQRQLVSTLEKKQRKFDQLLAEEKAAVLRAVEERERAEAEGREREA RALSLTRALEEEQEAREELERQNRALRAELEALLSSKDDVGKSVHELERACRVAEQAAND LRAQVTELEDELTAAEDAKLRLEVTVQALKTQHERDLQGRDEAGEERRRQLAKQLRDAEV ERDEERKQRTLAVAARKKLEGELEELKAQMASAGQGKEEAVKQLRKMQAQMKELWREVEE TRTSREEIFSQNRESEKRLKGLEAEVLRLQEELAASDRARRQAQQDRDEMADEVANGNLS KAAILEEKRQLEGRLGQLEEELEEEQSNSELLNDRYRKLLLQVESLTTELSAERSFSAKA ESGRQQLERQIQELRGRLGEEDAGARARHKMTIAALESKLAQAEEQLEQETRERILSGKL VRRAEKRLKEVVLQVEEERRVADQLRDQLEKGNLRVKQLKRQLEEAEEEASRAQAGRRRL QRELEDVTESAESMNREVTTLRNRLRRGPLTFTTRTVRQVFRLEEGVASDEEAEEAQPGS GPSPEPEGSPPAHPQ >5988 bp ATGGCAGCCGTGACCATGTCGGTGCCCGGGCGGAAGGCGCCCCCCAGGCCGGGCCCAGTG CCCGAGGCGGCCCAGCCGTTCCTGTTCACGCCCCGCGGGCCCAGCGCGGGTGGCGGGCCT GGCTCGGGCACCTCCCCGCAGGTGGAGTGGACGGCCCGGCGTCTCGTGTGGGTGCCTTCG GAGCTTCACGGGTTCGAGGCGGCGGCGCTGCGGGACGAAGGCGAGGAGGAGGCGGAGGTG GAGCTGGCGGAGAGCGGGAGGCGGCTGCGACTGCCGCGGGACCAGATCCAGCGCATGAAC CCGCCCAAGTTCAGCAAGGCCGAGGACATGGCCGAGCTGACCTGCCTCAACGAGGCCTCG GTCCTGCACAACCTCCGGGAGCGGTACTACTCCGGCCTCATCTACACGTACTCCGGCCTT TTCTGTGTGGTCATCAACCCGTACAAGCAGCTTCCCATCTACACAGAAGCCATTGTGGAG ATGTACCGGGGCAAGAAGCGCCACGAGGTGCCACCCCACGTGTACGCAGTGACCGAGGGG GCCTATCGGAGCATGCTGCAGGATCGTGAGGACCAGTCCATTCTCTGCACTGGAGAGTCT GGAGCTGGGAAGACGGAAAACACCAAGAAGGTCATCCAGTACCTCGCCCACGTGGCATCG TCTCCAAAGGGCAGGAAGGAGCCGGGTGTCCCCGGTGAGCTGGAGCGGCAGCTGCTTCAG GCCAACCCCATCCTAGAGGCCTTTGGCAATGCCAAGACAGTGAAGAATGACAACTCCTCC CGATTCGGCAAATTCATCCGCATCAACTTTGATGTTGCCGGGTACATCGTGGGCGCCAAC ATTGAGACCTACCTGCTGGAGAAGTCGCGGGCCATCCGCCAGGCCAAGGACGAGTGCAGC TTCCACATCTTCTACCAGCTGCTGGGGGGCGCTGGAGAGCAGCTCAAAGCCGACCTCCTC CTCGAGCCCTGCTCCCACTACCGGTTCCTGACCAACGGGCCGTCATCCTCTCCCGGCCAG GAGCGGGAACTCTTCCAGGAGACGCTGGAGTCGCTGCGGGTCCTGGGATTCAGCCACGAG GAAATCATCTCCATGCTGCGGATGGTCTCAGCAGTTCTCCAGTTTGGCAACATTGCCTTG AAGAGAGAACGGAACACCGATCAAGCCACCATGCCTGACAACACAGCTGCACAGAAGCTC TGCCGCCTCTTGGGACTGGGGGTGACGGATTTCTCCCGAGCCTTGCTCACCCCTCGCATC AAAGTTGGCCGAGACTATGTGCAGAAAGCCCAGACTAAGGAACAGGCTGACTTCGCGCTG GAGGCCCTGGCCAAGGCCACCTACGAGCGCCTCTTCCGCTGGCTGGTTCTGCGCCTCAAC CGGGCCTTGGACCGCAGCCCCCGCCAAGGCGCCTCCTTCCTGGGCATCCTGGACATCGCG GGCTTTGAGATCTTCCAGCTGAACTCCTTCGAGCAGCTCTGCATCAACTACACCAACGAG AAGCTGCAGCAGCTCTTCAACCACACCATGTTCGTGCTGGAGCAGGAGGAGTACCAGCGT GAGGGCATCCCCTGGACCTTCCTCGACTTTGGCCTCGACCTGCAGCCCTGCATCGACCTC ATCGAGCGGCCGGCCAACCCCCCTGGACTCCTGGCCCTGCTGGATGAGGAGTGCTGGTTC CCGAAGGCCACAGACAAGTCGTTTGTGGAGAAGGTAGCCCAGGAGCAGGGCGGCCACCCC AAGTTCCAGCGGCCGAGGCACCTGCGGGATCAGGCCGACTTCAGTGTTCTCCACTACGCG GGCAAGGTCGACTACAAGGCCAACGAGTGGCTGATGAAAAACATGGACCCTCTGAATGAC AACGTCGCAGCCTTGCTCCACCAGAGCACAGACCGGCTGACGGCAGAGATCTGGAAAGAC GTGGAGGGCATCGTGGGGCTGGAACAGGTGAGCAGCCTGGGCGACGGCCCACCAGGTGGC CGCCCCCGTCGGGGTATGTTCCGGACAGTGGGACAGCTCTACAAGGAGTCCCTGAGCCGC CTCATGGCCACACTCAGCAACACCAACCCCAGTTTTGTCCGGTGCATTGTCCCCAACCAC GAGAAGAGGGCCGGGAAGCTGGAGCCACGGCTGGTGCTGGACCAGCTTCGCTGCAACGGG GTCCTGGAGGGCATCCGCATCTGTCGCCAGGGCTTCCCCAACCGCATCCTCTTCCAGGAG TTCCGGCAGCGATACGAGATCCTGACACCCAATGCCATCCCCAAGGGCTTCATGGATGGG AAGCAGGCCTGTGAAAAGATGATCCAGGCGCTGGAACTGGACCCCAACCTCTACCGCGTG GGACAGAGCAAGATCTTCTTCCGGGCTGGGGTCCTGGCCCAGCTGGAAGAGGAGCGAGAC CTGAAGGTCACCGACATCATCGTCTCCTTCCAGGCAGCTGCCCGGGGATACCTGGCTCGC AGGGCCTTCCAGAAGCGCCAGCAGCAGCAGAGCGCCCTGAGGGTGATGCAGCGGAACTGC GCGGCCTACCTCAAGCTGAGACACTGGCAGTGGTGGCGGCTGTTTACCAAGGTGAAGCCA CTGCTGCAGGTGACGCGGCAGGATGAGGTGCTGCAGGCACGGGCCCAGGAGCTGCAGAAA GTGCAGGAGCTACAGCAGCAGAGCGCCCGCGAAGTTGGGGAGCTCCAGGGCCGAGTGGCA CAGCTGGAAGAGGAGCGCGCCCGCCTGGCAGAGCAATTGCGAGCAGAGGCAGAACTGTGT GCAGAGGCCGAGGAGACGCGGGGGAGGCTGGCAGCCCGCAAGCAGGAGCTGGAGCTGGTG GTGTCAGAGCTGGAGGCTCGCGTGGGCGAGGAGGAGGAGTGCAGCCGTCAAATGCAAACC GAGAAGAAGAGGCTACAGCAGCACATACAGGAGCTAGAGGCCCACCTTGAGGCTGAGGAG GGTGCGCGGCAGAAGCTGCAGCTGGAGAAGGTGACGACAGAGGCAAAAATGAAGAAATTT GAAGAGGACCTGCTGCTCCTGGAAGACCAGAATTCCAAGCTGAGCAAGAGCGGAAGCTGC TGGAAGATCGTCTGGCCGAGTTCTCATCCCAGGCAGCTGAGGAGGAGGAGAAGGTCAAGA GCCTCAATAAGCTACGGCTCAAATATGAGGCCACAATCGCAGACATGGAGGGACCGCCTA CGGAAGGAGGAGAAGGGTCGCCAGGAGCTGGAGAAGCTGAAGCGGAGGCTGGATGGGGAG AGCTCAGAGCTGCAGGAGCAGATGGTGGAGCAGCAACAGCGGGCAGAGGAGCTGCGGGCC CAGCTGGGCCGGAAGGAGGAGGAGCTGCAGGCTGCCCTGGCCAGGGCAGAAGACGAGGGT GGGGCCCGGGCCCAGCTGCTGAAATCCCTGCGGGAGGCTCAAGCAGCCCTGGCCGAGGCC CAGGAGGACCTGGAGTCTGAGCGTGTGGCCAGGACCAAGGCGGAGAAGCAGCGCCGGGAC CTGGGCGAGGAGCTGGAGGCGCTGCGGGGCGAGCTGGAGGACACGCTGGACTCCACCAAC GCACAGCAGGAGCTCCGGTCCAAGAGGGAACAGGAGGTGACGGAGCTGAAGAAGACTCTG GAGGAGGAGACTCGCATCCACGAGGCGGCAGTGCAGGAGCTGAGGCAGCGCCACGGCCAG GCCCTGGGGGAGCTGGCGGAGCAGCTGGAGCAGGCCCGGAGGGGCAAAGGTGCATGGGAG AAGACCCGGCTGGCCCTGGAGGCCGAGGTGTCCGAGCTGCGGGCAGAACTGAGCAGCCTG CAGACTGCACGTCAGGAGGGTGAGCAGCGGAGGCGCCGCCTGGAGTTACAGCTGCAGGAG GTGCAGGGCCGGGCTGGTGATGGGGAGAGGGCACGAGCGGAGGCTGCTGAGAAGCTGCAG CGAGCCCAGGCTGAACTGGAGAATGTGTCTGGGGCGCTGAACGAGGCTGAGTCCAAAACC ATCCGTCTTAGCAAGGAGCTGAGCAGCACAGAAGCCCAGCTGCACGATGCCCAGGAGCTG CTGCAGGAGGAGACCAGGGCGAAATTGGCCTTGGGGTCCCGGGTGCGAGCCATGGAGGCT GAGGCAGCCGGGCTGCGTGAGCAGCTGGAGGAGGAGGCAGCTGCCAGGGAACGGGCGGGC CGTGAACTGCAGACTGCCCAGGCCCAGCTTTCCGAGTGGCGGCGGCGCCAGGAGGAGGAG GCAGGGGCACTGGAGGCAGGGGAGGAGGCACGGCGCCGGGCAGCCCGGGAGGCCGAGGCC CTGACCCAGCGCCTGGCAGAAAAGACAGAGACCGTGGATCGGCTGGAGCGGGGCCGCCGC CGGCTGCAGCAGGAGCTGGACGACGCCACCATGGACCTGGAGCAGCAGCGGCAGCTTGTG AGCACCCTGGAGAAGAAGCAGCGCAAGTTTGACCAGCTTCTGGCAGAGGAGAAGGCAGCT GTACTTCGGGCAGTGGAGGAACGTGAGCGGGCCGAGGCAGAGGGCCGGGAGCGTGAGGCT CGGGCCCTGTCACTGACACGGGCACTGGAGGAGGAGCAGGAGGCACGTGAGGAGCTGGAG CGGCAGAACCGGGCCCTGCGGGCTGAGCTGGAGGCACTGCTGAGCAGCAAGGATGACGTC GGCAAGAGCGTGCATGAGCTGGAACGAGCCTGCCGGGTAGCAGAACAGGCAGCCAATGAT CTGCGAGCACAGGTGACAGAACTGGAGGATGAGCTGACAGCGGCCGAGGATGCCAAGCTG CGTCTGGAGGTGACTGTGCAGGCTCTCAAGACTCAGCATGAGCGTGACCTGCAGGGCCGT GATGAGGCTGGTGAAGAGAGGCGGAGGCAGCTGGCCAAGCAGCTGAGAGATGCAGAGGTG GAGCGGGATGAGGAGCGGAAGCAGCGCACTCTGGCCGTGGCTGCCCGCAAGAAGCTGGAG GGAGAGCTGGAGGAGCTGAAGGCTCAGATGGCCTCTGCCGGCCAGGGCAAGGAGGAGGCG GTGAAGCAGCTTCGCAAGATGCAGGCCCAGATGAAGGAGCTATGGCGGGAGGTGGAGGAG ACACGCACCTCCCGGGAGGAGATCTTCTCCCAGAATCGGGAAAGTGAAAAGCGCCTCAAG GGCCTGGAGGCTGAGGTGCTGCGGCTGCAGGAGGAACTGGCCGCCTCGGACCGTGCTCGG CGGCAGGCCCAGCAGGACCGGGATGAGATGGCAGATGAGGTGGCCAATGGTAACCTTAGC AAGGCAGCCATTCTGGAGGAGAAGCGTCAGCTGGAGGGGCGCCTGGGGCAGTTGGAGGAA GAGCTGGAGGAGGAGCAGAGCAACTCAGAGCTGCTCAATGACCGCTACCGCAAGCTGCTC CTGCAGGTAGAGTCACTGACCACAGAGCTGTCAGCTGAGCGCAGTTTCTCAGCCAAGGCA GAGAGCGGGCGGCAGCAGCTGGAACGGCAGATCCAGGAGCTACGGGGACGCCTGGGTGAG GAGGATGCTGGGGCCCGTGCCCGCCACAAGATGACCATTGCTGCCCTTGAGTCTAAGTTG GCCCAGGCTGAGGAGCAGCTAGAGCAAGAGACCAGAGAGCGCATCCTCTCTGGAAAGCTG GTGCGCAGAGCTGAGAAGCGGCTTAAAGAGGTGGTGCTCCAGGTGGAGGAGGAGCGGAGG GTGGCTGACCAGCTCCGGGACCAGCTGGAGAAGGGAAACCTTCGAGTCAAGCAGCTGAAG CGGCAGCTGGAGGAGGCCGAGGAGGAGGCATCCCGGGCTCAGGCTGGCCGCCGGAGGCTG CAGCGTGAGCTGGAAGATGTCACAGAGTCGGCCGAGTCCATGAACCGTGAAGTGACCACA CTGAGGAACCGGCTTCGACGCGGCCCCCTCACCTTCACCACCCGCACGGTGCGCCAGGTC TTCCGACTAGAGGAGGGCGTGGCATCCGACGAGGAGGCAGAGGAAGCACAGCCTGGGTCT GGGCCATCCCCGGAGCCTGAGGGGTCCCCACCAGCCCACCCCCAGTGA PF00612 IQ PF00063 Myosin_head PF02736 Myosin_N PF01576 Myosin_tail_1 component myosin component protein complex function ATP binding function motor activity function binding function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding "
drug:(3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one	" experimental This compound belongs to the pyrroloquinolines. These are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. Pyrroloquinolines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Pyrroloquinolines Phenylpyrrolidines Toluenes Pyrroles Tertiary Alcohols Tertiary Amines Ketones Polyamines Carboxamidines 1-phenylpyrrolidine toluene benzene pyrrole pyrrolidine tertiary alcohol ketone tertiary amine amidine carboxylic acid amidine polyamine alcohol amine carbonyl group organonitrogen compound logP 2.01 ALOGPS logS -3.2 ALOGPS Water Solubility 1.94e-01 g/l ALOGPS logP 2.88 ChemAxon IUPAC Name (3aS)-3a-hydroxy-7-methyl-1-phenyl-1H,2H,3H,3aH,4H-pyrrolo[2,3-b]quinolin-4-one ChemAxon Traditional IUPAC Name (3aS)-3a-hydroxy-7-methyl-1-phenyl-2H,3H-pyrrolo[2,3-b]quinolin-4-one ChemAxon Molecular Weight 292.3318 ChemAxon Monoisotopic Weight 292.121177766 ChemAxon SMILES CC1=CC=C2C(=C1)N=C1N(CC[C@@]1(O)C2=O)C1=CC=CC=C1 ChemAxon Molecular Formula C18H16N2O2 ChemAxon InChI InChI=1S/C18H16N2O2/c1-12-7-8-14-15(11-12)19-17-18(22,16(14)21)9-10-20(17)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1 ChemAxon InChIKey InChIKey=KAJFGRLMKVNMLH-GOSISDBHSA-N ChemAxon Polar Surface Area (PSA) 52.9 ChemAxon Refractivity 87.25 ChemAxon Polarizability 31.65 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 11.55 ChemAxon pKa (strongest basic) 2.35 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24178120 PubChem Substance 99443940 PDB BL6 BE0003893 Myosin-14 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Myosin-14 Cell cycle control, cell division, chromosome partitioning Cellular myosin that appears to play a role in cytokinesis, cell shape, and specialized functions such as secretion and capping (By similarity) MYH14 19q13.33 None 5.69 227999.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:23212 GeneCards MYH14 GenBank Gene Database AY165122 GenBank Protein Database 33438760 UniProtKB Q7Z406 UniProt Accession MYH14_HUMAN Myosin heavy chain 14 Myosin heavy chain, non-muscle IIc NMHC II-C Non-muscle myosin heavy chain IIc >Myosin-14 MAAVTMSVPGRKAPPRPGPVPEAAQPFLFTPRGPSAGGGPGSGTSPQVEWTARRLVWVPS ELHGFEAAALRDEGEEEAEVELAESGRRLRLPRDQIQRMNPPKFSKAEDMAELTCLNEAS VLHNLRERYYSGLIYTYSGLFCVVINPYKQLPIYTEAIVEMYRGKKRHEVPPHVYAVTEG AYRSMLQDREDQSILCTGESGAGKTENTKKVIQYLAHVASSPKGRKEPGVPGELERQLLQ ANPILEAFGNAKTVKNDNSSRFGKFIRINFDVAGYIVGANIETYLLEKSRAIRQAKDECS FHIFYQLLGGAGEQLKADLLLEPCSHYRFLTNGPSSSPGQERELFQETLESLRVLGFSHE EIISMLRMVSAVLQFGNIALKRERNTDQATMPDNTAAQKLCRLLGLGVTDFSRALLTPRI KVGRDYVQKAQTKEQADFALEALAKATYERLFRWLVLRLNRALDRSPRQGASFLGILDIA GFEIFQLNSFEQLCINYTNEKLQQLFNHTMFVLEQEEYQREGIPWTFLDFGLDLQPCIDL IERPANPPGLLALLDEECWFPKATDKSFVEKVAQEQGGHPKFQRPRHLRDQADFSVLHYA GKVDYKANEWLMKNMDPLNDNVAALLHQSTDRLTAEIWKDVEGIVGLEQVSSLGDGPPGG RPRRGMFRTVGQLYKESLSRLMATLSNTNPSFVRCIVPNHEKRAGKLEPRLVLDQLRCNG VLEGIRICRQGFPNRILFQEFRQRYEILTPNAIPKGFMDGKQACEKMIQALELDPNLYRV GQSKIFFRAGVLAQLEEERDLKVTDIIVSFQAAARGYLARRAFQKRQQQQSALRVMQRNC AAYLKLRHWQWWRLFTKVKPLLQVTRQDEVLQARAQELQKVQELQQQSAREVGELQGRVA QLEEERARLAEQLRAEAELCAEAEETRGRLAARKQELELVVSELEARVGEEEECSRQMQT EKKRLQQHIQELEAHLEAEEGARQKLQLEKVTTEAKMKKFEEDLLLLEDQNSKLSKSGSC WKIVWPSSHPRQLRRRRRSRASISYGSNMRPQSQTWRDRLRKEEKGRQELEKLKRRLDGE SSELQEQMVEQQQRAEELRAQLGRKEEELQAALARAEDEGGARAQLLKSLREAQAALAEA QEDLESERVARTKAEKQRRDLGEELEALRGELEDTLDSTNAQQELRSKREQEVTELKKTL EEETRIHEAAVQELRQRHGQALGELAEQLEQARRGKGAWEKTRLALEAEVSELRAELSSL QTARQEGEQRRRRLELQLQEVQGRAGDGERARAEAAEKLQRAQAELENVSGALNEAESKT IRLSKELSSTEAQLHDAQELLQEETRAKLALGSRVRAMEAEAAGLREQLEEEAAARERAG RELQTAQAQLSEWRRRQEEEAGALEAGEEARRRAAREAEALTQRLAEKTETVDRLERGRR RLQQELDDATMDLEQQRQLVSTLEKKQRKFDQLLAEEKAAVLRAVEERERAEAEGREREA RALSLTRALEEEQEAREELERQNRALRAELEALLSSKDDVGKSVHELERACRVAEQAAND LRAQVTELEDELTAAEDAKLRLEVTVQALKTQHERDLQGRDEAGEERRRQLAKQLRDAEV ERDEERKQRTLAVAARKKLEGELEELKAQMASAGQGKEEAVKQLRKMQAQMKELWREVEE TRTSREEIFSQNRESEKRLKGLEAEVLRLQEELAASDRARRQAQQDRDEMADEVANGNLS KAAILEEKRQLEGRLGQLEEELEEEQSNSELLNDRYRKLLLQVESLTTELSAERSFSAKA ESGRQQLERQIQELRGRLGEEDAGARARHKMTIAALESKLAQAEEQLEQETRERILSGKL VRRAEKRLKEVVLQVEEERRVADQLRDQLEKGNLRVKQLKRQLEEAEEEASRAQAGRRRL QRELEDVTESAESMNREVTTLRNRLRRGPLTFTTRTVRQVFRLEEGVASDEEAEEAQPGS GPSPEPEGSPPAHPQ >5988 bp ATGGCAGCCGTGACCATGTCGGTGCCCGGGCGGAAGGCGCCCCCCAGGCCGGGCCCAGTG CCCGAGGCGGCCCAGCCGTTCCTGTTCACGCCCCGCGGGCCCAGCGCGGGTGGCGGGCCT GGCTCGGGCACCTCCCCGCAGGTGGAGTGGACGGCCCGGCGTCTCGTGTGGGTGCCTTCG GAGCTTCACGGGTTCGAGGCGGCGGCGCTGCGGGACGAAGGCGAGGAGGAGGCGGAGGTG GAGCTGGCGGAGAGCGGGAGGCGGCTGCGACTGCCGCGGGACCAGATCCAGCGCATGAAC CCGCCCAAGTTCAGCAAGGCCGAGGACATGGCCGAGCTGACCTGCCTCAACGAGGCCTCG GTCCTGCACAACCTCCGGGAGCGGTACTACTCCGGCCTCATCTACACGTACTCCGGCCTT TTCTGTGTGGTCATCAACCCGTACAAGCAGCTTCCCATCTACACAGAAGCCATTGTGGAG ATGTACCGGGGCAAGAAGCGCCACGAGGTGCCACCCCACGTGTACGCAGTGACCGAGGGG GCCTATCGGAGCATGCTGCAGGATCGTGAGGACCAGTCCATTCTCTGCACTGGAGAGTCT GGAGCTGGGAAGACGGAAAACACCAAGAAGGTCATCCAGTACCTCGCCCACGTGGCATCG TCTCCAAAGGGCAGGAAGGAGCCGGGTGTCCCCGGTGAGCTGGAGCGGCAGCTGCTTCAG GCCAACCCCATCCTAGAGGCCTTTGGCAATGCCAAGACAGTGAAGAATGACAACTCCTCC CGATTCGGCAAATTCATCCGCATCAACTTTGATGTTGCCGGGTACATCGTGGGCGCCAAC ATTGAGACCTACCTGCTGGAGAAGTCGCGGGCCATCCGCCAGGCCAAGGACGAGTGCAGC TTCCACATCTTCTACCAGCTGCTGGGGGGCGCTGGAGAGCAGCTCAAAGCCGACCTCCTC CTCGAGCCCTGCTCCCACTACCGGTTCCTGACCAACGGGCCGTCATCCTCTCCCGGCCAG GAGCGGGAACTCTTCCAGGAGACGCTGGAGTCGCTGCGGGTCCTGGGATTCAGCCACGAG GAAATCATCTCCATGCTGCGGATGGTCTCAGCAGTTCTCCAGTTTGGCAACATTGCCTTG AAGAGAGAACGGAACACCGATCAAGCCACCATGCCTGACAACACAGCTGCACAGAAGCTC TGCCGCCTCTTGGGACTGGGGGTGACGGATTTCTCCCGAGCCTTGCTCACCCCTCGCATC AAAGTTGGCCGAGACTATGTGCAGAAAGCCCAGACTAAGGAACAGGCTGACTTCGCGCTG GAGGCCCTGGCCAAGGCCACCTACGAGCGCCTCTTCCGCTGGCTGGTTCTGCGCCTCAAC CGGGCCTTGGACCGCAGCCCCCGCCAAGGCGCCTCCTTCCTGGGCATCCTGGACATCGCG GGCTTTGAGATCTTCCAGCTGAACTCCTTCGAGCAGCTCTGCATCAACTACACCAACGAG AAGCTGCAGCAGCTCTTCAACCACACCATGTTCGTGCTGGAGCAGGAGGAGTACCAGCGT GAGGGCATCCCCTGGACCTTCCTCGACTTTGGCCTCGACCTGCAGCCCTGCATCGACCTC ATCGAGCGGCCGGCCAACCCCCCTGGACTCCTGGCCCTGCTGGATGAGGAGTGCTGGTTC CCGAAGGCCACAGACAAGTCGTTTGTGGAGAAGGTAGCCCAGGAGCAGGGCGGCCACCCC AAGTTCCAGCGGCCGAGGCACCTGCGGGATCAGGCCGACTTCAGTGTTCTCCACTACGCG GGCAAGGTCGACTACAAGGCCAACGAGTGGCTGATGAAAAACATGGACCCTCTGAATGAC AACGTCGCAGCCTTGCTCCACCAGAGCACAGACCGGCTGACGGCAGAGATCTGGAAAGAC GTGGAGGGCATCGTGGGGCTGGAACAGGTGAGCAGCCTGGGCGACGGCCCACCAGGTGGC CGCCCCCGTCGGGGTATGTTCCGGACAGTGGGACAGCTCTACAAGGAGTCCCTGAGCCGC CTCATGGCCACACTCAGCAACACCAACCCCAGTTTTGTCCGGTGCATTGTCCCCAACCAC GAGAAGAGGGCCGGGAAGCTGGAGCCACGGCTGGTGCTGGACCAGCTTCGCTGCAACGGG GTCCTGGAGGGCATCCGCATCTGTCGCCAGGGCTTCCCCAACCGCATCCTCTTCCAGGAG TTCCGGCAGCGATACGAGATCCTGACACCCAATGCCATCCCCAAGGGCTTCATGGATGGG AAGCAGGCCTGTGAAAAGATGATCCAGGCGCTGGAACTGGACCCCAACCTCTACCGCGTG GGACAGAGCAAGATCTTCTTCCGGGCTGGGGTCCTGGCCCAGCTGGAAGAGGAGCGAGAC CTGAAGGTCACCGACATCATCGTCTCCTTCCAGGCAGCTGCCCGGGGATACCTGGCTCGC AGGGCCTTCCAGAAGCGCCAGCAGCAGCAGAGCGCCCTGAGGGTGATGCAGCGGAACTGC GCGGCCTACCTCAAGCTGAGACACTGGCAGTGGTGGCGGCTGTTTACCAAGGTGAAGCCA CTGCTGCAGGTGACGCGGCAGGATGAGGTGCTGCAGGCACGGGCCCAGGAGCTGCAGAAA GTGCAGGAGCTACAGCAGCAGAGCGCCCGCGAAGTTGGGGAGCTCCAGGGCCGAGTGGCA CAGCTGGAAGAGGAGCGCGCCCGCCTGGCAGAGCAATTGCGAGCAGAGGCAGAACTGTGT GCAGAGGCCGAGGAGACGCGGGGGAGGCTGGCAGCCCGCAAGCAGGAGCTGGAGCTGGTG GTGTCAGAGCTGGAGGCTCGCGTGGGCGAGGAGGAGGAGTGCAGCCGTCAAATGCAAACC GAGAAGAAGAGGCTACAGCAGCACATACAGGAGCTAGAGGCCCACCTTGAGGCTGAGGAG GGTGCGCGGCAGAAGCTGCAGCTGGAGAAGGTGACGACAGAGGCAAAAATGAAGAAATTT GAAGAGGACCTGCTGCTCCTGGAAGACCAGAATTCCAAGCTGAGCAAGAGCGGAAGCTGC TGGAAGATCGTCTGGCCGAGTTCTCATCCCAGGCAGCTGAGGAGGAGGAGAAGGTCAAGA GCCTCAATAAGCTACGGCTCAAATATGAGGCCACAATCGCAGACATGGAGGGACCGCCTA CGGAAGGAGGAGAAGGGTCGCCAGGAGCTGGAGAAGCTGAAGCGGAGGCTGGATGGGGAG AGCTCAGAGCTGCAGGAGCAGATGGTGGAGCAGCAACAGCGGGCAGAGGAGCTGCGGGCC CAGCTGGGCCGGAAGGAGGAGGAGCTGCAGGCTGCCCTGGCCAGGGCAGAAGACGAGGGT GGGGCCCGGGCCCAGCTGCTGAAATCCCTGCGGGAGGCTCAAGCAGCCCTGGCCGAGGCC CAGGAGGACCTGGAGTCTGAGCGTGTGGCCAGGACCAAGGCGGAGAAGCAGCGCCGGGAC CTGGGCGAGGAGCTGGAGGCGCTGCGGGGCGAGCTGGAGGACACGCTGGACTCCACCAAC GCACAGCAGGAGCTCCGGTCCAAGAGGGAACAGGAGGTGACGGAGCTGAAGAAGACTCTG GAGGAGGAGACTCGCATCCACGAGGCGGCAGTGCAGGAGCTGAGGCAGCGCCACGGCCAG GCCCTGGGGGAGCTGGCGGAGCAGCTGGAGCAGGCCCGGAGGGGCAAAGGTGCATGGGAG AAGACCCGGCTGGCCCTGGAGGCCGAGGTGTCCGAGCTGCGGGCAGAACTGAGCAGCCTG CAGACTGCACGTCAGGAGGGTGAGCAGCGGAGGCGCCGCCTGGAGTTACAGCTGCAGGAG GTGCAGGGCCGGGCTGGTGATGGGGAGAGGGCACGAGCGGAGGCTGCTGAGAAGCTGCAG CGAGCCCAGGCTGAACTGGAGAATGTGTCTGGGGCGCTGAACGAGGCTGAGTCCAAAACC ATCCGTCTTAGCAAGGAGCTGAGCAGCACAGAAGCCCAGCTGCACGATGCCCAGGAGCTG CTGCAGGAGGAGACCAGGGCGAAATTGGCCTTGGGGTCCCGGGTGCGAGCCATGGAGGCT GAGGCAGCCGGGCTGCGTGAGCAGCTGGAGGAGGAGGCAGCTGCCAGGGAACGGGCGGGC CGTGAACTGCAGACTGCCCAGGCCCAGCTTTCCGAGTGGCGGCGGCGCCAGGAGGAGGAG GCAGGGGCACTGGAGGCAGGGGAGGAGGCACGGCGCCGGGCAGCCCGGGAGGCCGAGGCC CTGACCCAGCGCCTGGCAGAAAAGACAGAGACCGTGGATCGGCTGGAGCGGGGCCGCCGC CGGCTGCAGCAGGAGCTGGACGACGCCACCATGGACCTGGAGCAGCAGCGGCAGCTTGTG AGCACCCTGGAGAAGAAGCAGCGCAAGTTTGACCAGCTTCTGGCAGAGGAGAAGGCAGCT GTACTTCGGGCAGTGGAGGAACGTGAGCGGGCCGAGGCAGAGGGCCGGGAGCGTGAGGCT CGGGCCCTGTCACTGACACGGGCACTGGAGGAGGAGCAGGAGGCACGTGAGGAGCTGGAG CGGCAGAACCGGGCCCTGCGGGCTGAGCTGGAGGCACTGCTGAGCAGCAAGGATGACGTC GGCAAGAGCGTGCATGAGCTGGAACGAGCCTGCCGGGTAGCAGAACAGGCAGCCAATGAT CTGCGAGCACAGGTGACAGAACTGGAGGATGAGCTGACAGCGGCCGAGGATGCCAAGCTG CGTCTGGAGGTGACTGTGCAGGCTCTCAAGACTCAGCATGAGCGTGACCTGCAGGGCCGT GATGAGGCTGGTGAAGAGAGGCGGAGGCAGCTGGCCAAGCAGCTGAGAGATGCAGAGGTG GAGCGGGATGAGGAGCGGAAGCAGCGCACTCTGGCCGTGGCTGCCCGCAAGAAGCTGGAG GGAGAGCTGGAGGAGCTGAAGGCTCAGATGGCCTCTGCCGGCCAGGGCAAGGAGGAGGCG GTGAAGCAGCTTCGCAAGATGCAGGCCCAGATGAAGGAGCTATGGCGGGAGGTGGAGGAG ACACGCACCTCCCGGGAGGAGATCTTCTCCCAGAATCGGGAAAGTGAAAAGCGCCTCAAG GGCCTGGAGGCTGAGGTGCTGCGGCTGCAGGAGGAACTGGCCGCCTCGGACCGTGCTCGG CGGCAGGCCCAGCAGGACCGGGATGAGATGGCAGATGAGGTGGCCAATGGTAACCTTAGC AAGGCAGCCATTCTGGAGGAGAAGCGTCAGCTGGAGGGGCGCCTGGGGCAGTTGGAGGAA GAGCTGGAGGAGGAGCAGAGCAACTCAGAGCTGCTCAATGACCGCTACCGCAAGCTGCTC CTGCAGGTAGAGTCACTGACCACAGAGCTGTCAGCTGAGCGCAGTTTCTCAGCCAAGGCA GAGAGCGGGCGGCAGCAGCTGGAACGGCAGATCCAGGAGCTACGGGGACGCCTGGGTGAG GAGGATGCTGGGGCCCGTGCCCGCCACAAGATGACCATTGCTGCCCTTGAGTCTAAGTTG GCCCAGGCTGAGGAGCAGCTAGAGCAAGAGACCAGAGAGCGCATCCTCTCTGGAAAGCTG GTGCGCAGAGCTGAGAAGCGGCTTAAAGAGGTGGTGCTCCAGGTGGAGGAGGAGCGGAGG GTGGCTGACCAGCTCCGGGACCAGCTGGAGAAGGGAAACCTTCGAGTCAAGCAGCTGAAG CGGCAGCTGGAGGAGGCCGAGGAGGAGGCATCCCGGGCTCAGGCTGGCCGCCGGAGGCTG CAGCGTGAGCTGGAAGATGTCACAGAGTCGGCCGAGTCCATGAACCGTGAAGTGACCACA CTGAGGAACCGGCTTCGACGCGGCCCCCTCACCTTCACCACCCGCACGGTGCGCCAGGTC TTCCGACTAGAGGAGGGCGTGGCATCCGACGAGGAGGCAGAGGAAGCACAGCCTGGGTCT GGGCCATCCCCGGAGCCTGAGGGGTCCCCACCAGCCCACCCCCAGTGA PF00612 IQ PF00063 Myosin_head PF02736 Myosin_N PF01576 Myosin_tail_1 component myosin component protein complex function ATP binding function motor activity function binding function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding "
drug:(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol	" experimental This compound belongs to the benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Benzopyrans Organic Compounds Heterocyclic Compounds Benzopyrans Benzylethers Alkyl Aryl Ethers Phenols and Derivatives Polyols Enols Dialkyl Ethers Polyamines Alkyl Fluorides Organofluorides alkyl aryl ether phenol derivative benzene polyol enol polyamine ether dialkyl ether organofluoride alkyl halide alkyl fluoride organohalogen logP 3.6 ALOGPS logS -3.9 ALOGPS Water Solubility 4.13e-02 g/l ALOGPS logP 3.47 ChemAxon IUPAC Name (2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol ChemAxon Traditional IUPAC Name (2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol ChemAxon Molecular Weight 362.3672 ChemAxon Monoisotopic Weight 362.132965538 ChemAxon SMILES [H][C@@]12CC(F)(F)C[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1COC)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C20H20F2O4 ChemAxon InChI InChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1 ChemAxon InChIKey InChIKey=GPFRMIHXGMVMGF-BZSNNMDCSA-N ChemAxon Polar Surface Area (PSA) 58.92 ChemAxon Refractivity 92.66 ChemAxon Polarizability 35.7 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.31 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16758226 PubChem Substance 99443507 ChemSpider 24682221 PDB 3AS BE0000792 Estrogen receptor beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor beta Involved in transcription factor activity Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner. Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA- binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual ESR2 14q23.2 Nucleus None 8.55 59217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3468 GenAtlas ESR2 GeneCards ESR2 GenBank Gene Database AB006590 GenBank Protein Database 2911152 IUPHAR 621 Guide to Pharmacology 107 UniProtKB Q92731 UniProt Accession ESR2_HUMAN ER-beta >Estrogen receptor beta MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPS NVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVN RETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGH NDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLH CAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTK LADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDA DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMK CKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ >1593 bp ATGGATATAAAAAACTCACCATCTAGCCTTAATTCTCCTTCCTCCTACAACTGCAGTCAA TCCATCTTACCCCTGGAGCACGGCTCCATATACATACCTTCCTCCTATGTAGACAGCCAC CATGAATATCCAGCCATGACATTCTATAGCCCTGCTGTGATGAATTACAGCATTCCCAGC AATGTCACTAACTTGGAAGGTGGGCCTGGTCGGCAGACCACAAGCCCAAATGTGTTGTGG CCAACACCTGGGCACCTTTCTCCTTTAGTGGTCCATCGCCAGTTATCACATCTGTATGCG GAACCTCAAAAGAGTCCCTGGTGTGAAGCAAGATCGCTAGAACACACCTTACCTGTAAAC AGAGAGACACTGAAAAGGAAGGTTAGTGGGAACCGTTGCGCCAGCCCTGTTACTGGTCCA GGTTCAAAGAGGGATGCTCACTTCTGCGCTGTCTGCAGCGATTACGCATCGGGATATCAC TATGGAGTCTGGTCGTGTGAAGGATGTAAGGCCTTTTTTAAAAGAAGCATTCAAGGACAT AATGATTATATTTGTCCAGCTACAAATCAGTGTACAATCGATAAAAACCGGCGCAAGAGC TGCCAGGCCTGCCGACTTCGGAAGTGTTACGAAGTGGGAATGGTGAAGTGTGGCTCCCGG AGAGAGAGATGTGGGTACCGCCTTGTGCGGAGACAGAGAAGTGCCGACGAGCAGCTGCAC TGTGCCGGCAAGGCCAAGAGAAGTGGCGGCCACGCGCCCCGAGTGCGGGAGCTGCTGCTG GACGCCCTGAGCCCCGAGCAGCTAGTGCTCACCCTCCTGGAGGCTGAGCCGCCCCATGTG CTGATCAGCCGCCCCAGTGCGCCCTTCACCGAGGCCTCCATGATGATGTCCCTGACCAAG TTGGCCGACAAGGAGTTGGTACACATGATCAGCTGGGCCAAGAAGATTCCCGGCTTTGTG GAGCTCAGCCTGTTCGACCAAGTGCGGCTCTTGGAGAGCTGTTGGATGGAGGTGTTAATG ATGGGGCTGATGTGGCGCTCAATTGACCACCCCGGCAAGCTCATCTTTGCTCCAGATCTT GTTCTGGACAGGGATGAGGGGAAATGCGTAGAAGGAATTCTGGAAATCTTTGACATGCTC CTGGCAACTACTTCAAGGTTTCGAGAGTTAAAACTCCAACACAAAGAATATCTCTGTGTC AAGGCCATGATCCTGCTCAATTCCAGTATGTACCCTCTGGTCACAGCGACCCAGGATGCT GACAGCAGCCGGAAGCTGGCTCACTTGCTGAACGCCGTGACCGATGCTTTGGTTTGGGTG ATTGCCAAGAGCGGCATCTCCTCCCAGCAGCAATCCATGCGCCTGGCTAACCTCCTGATG CTCCTGTCCCACGTCAGGCATGCGAGTAACAAGGGCATGGAACATCTGCTCAACATGAAG TGCAAAAATGTGGTCCCAGTGTATGACCTGCTGCTGGAGATGCTGAATGCCCACGTGCTT CGCGGGTGCAAGTCCTCCATCACGGGGTCCGAGTGCAGCCCGGCAGAGGACAGTAAAAGC AAAGAGGGCTCCCAGAACCCACAGTCTCAGTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism "
drug:(3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One	" experimental This compound belongs to the indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Indolines Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indolines Aminophenols Azomethines Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Enols aminophenol phenol derivative benzene azomethine secondary carboxylic acid amide carboxamide group enol carboxylic acid polyamine carboxylic acid derivative amine organonitrogen compound logP 2.36 ALOGPS logS -3 ALOGPS Water Solubility 2.22e-01 g/l ALOGPS logP 2.81 ChemAxon IUPAC Name (3Z)-3-[(4-hydroxyphenyl)imino]-2,3-dihydro-1H-indol-2-one ChemAxon Traditional IUPAC Name (3Z)-3-[(4-hydroxyphenyl)imino]-1H-indol-2-one ChemAxon Molecular Weight 238.2414 ChemAxon Monoisotopic Weight 238.074227574 ChemAxon SMILES OC1=CC=C(C=C1)\N=C1/C(=O)NC2=CC=CC=C12 ChemAxon Molecular Formula C14H10N2O2 ChemAxon InChI InChI=1S/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18) ChemAxon InChIKey InChIKey=ZJASRZFZRYISET-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 61.69 ChemAxon Refractivity 71.2 ChemAxon Polarizability 24.78 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.64 ChemAxon pKa (strongest basic) -0.45 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 611002 PubChem Substance 46509196 ChemSpider 531133 PDB LI7 BE0001277 Serine/threonine-protein kinase pim-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase pim-1 Involved in protein kinase activity Plays a role in signal transduction in blood cells. Contributes to both cell proliferation and survival and thus provide a selective advantage in tumorigenesis. May affect the structure or silencing of chromatin by phosphorylating HP1 gamma/CBX3 PIM1 6p21.2 Isoform 2:Cytoplasm. Nucleus. Isoform 1:Cell membrane None 7.01 45413.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8986 GenAtlas PIM1 GeneCards PIM1 GenBank Gene Database M27903 GenBank Protein Database 387022 UniProtKB P11309 UniProt Accession PIM1_HUMAN EC 2.7.11.1 >Proto-oncogene serine/threonine-protein kinase Pim-1 MPHEPHEPLTPPFSALPDPAGAPSRRQSRQRPQLSSDSPSAFRASRSHSRNATRSHSHSH SPRHSLRHSPGSGSCGSSSGHRPCADILEVGMLLSKINSLAHLRAAPCNDLHATKLAPGK EKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPME VVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFW QVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSP PEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRW CLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSK >1215 bp CTGCCGCACGAGCCCCACGAGCCGCTCACCCCGCCGTTCTCAGCGCTGCCCGACCCCGCT GGCGCGCCCTCCCGCCGCCAGTCCCGGCAGCGCCCTCAGTTGTCCTCCGACTCGCCCTCG GCCTTCCGCGCCAGCCGCAGCCACAGCCGCAACGCCACCCGCAGCCACAGCCACAGCCAC AGCCCCAGGCATAGCCTTCGGCACAGCCCCGGCTCCGGCTCCTGCGGCAGCTCCTCTGGG CACCGTCCCTGCGCCGACATCCTGGAGGTTGGGATGCTCTTGTCCAAAATCAACTCGCTT GCCCACCTGCGCGCCGCGCCCTGCAACGACCTGCACGCCACCAAGCTGGCGCCCGGCAAG GAGAAGGAGCCCCTGGAGTCGCAGTACCAGGTGGGCCCGCTACTGGGCAGCGGCGGCTTC GGCTCGGTCTACTCAGGCATCCGCGTCTCCGACAACTTGCCGGTGGCCATCAAACACGTG GAGAAGGACCGGATTTCCGACTGGGGAGAGCTGCCTAATGGCACTCGAGTGCCCATGGAA GTGGTCCTGCTGAAGAAGGTGAGCTCGGGTTTCTCCGGCGTCATTAGGCTCCTGGACTGG TTCGAGAGGCCCGACAGTTTCGTCCTGATCCTGGAGAGGNCCGAGCCGGTGCAAGATCTC TTCGACTTCATCACGGAAAGGGGAGCCCTGCAAGAGGAGCTGGCCCGCAGCTTCTTCTGG CAGGTGCTGGAGGCCGTGCGGCACTGCCACAACTGCGGGGTGCTCCACCGCGACATCAAG GACGAAAACATCCTTATCGACCTCAATCGCGGCGAGCTCAAGCTCATCGACTTCGGGTCG GGGGCGCTGCTCAAGGACACCGTCTACACGGACTTCGATGGGACCCGAGTGTATAGCCCT CCAGAGTGGATCCGCTACCATCGCTACCATGGCAGGTCGGCGGCAGTCTGGTCCCTGGGG ATCCTGCTGTATGATATGGTGTGTGGAGATATTCCTTTCGAGCATGACGAAGAGATCATC AGGGGCCAGGTTTTCTTCAGGCAGAGGGTCTCTTCAGAATGTCAGCATCTCATTAGATGG TGCTTGGCCCTGAGACCATCAGATAGGCCAACCTTCGAAGAAATCCAGAACCATCCATGG ATGCAAGATGTTCTCCTGCCCCAGGAAACTGCTGAGATCCACCTCCACAGCCTGTCGCCG GGGCCCAGCAAATAG PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(3e)-6'-Bromo-2,3'-Biindole-2',3(1h,1'h)-Dione 3-Oxime	" experimental This compound belongs to the indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Indolines Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indolines Bromobenzenes Aryl Bromides Secondary Carboxylic Acid Amides Oximes Carboxylic Acids Enamines Polyamines Organobromides bromobenzene benzene aryl bromide aryl halide oxime carboxamide group secondary carboxylic acid amide polyamine enamine carboxylic acid carboxylic acid derivative organobromide organohalogen organonitrogen compound logP 2.99 ALOGPS logS -4 ALOGPS Water Solubility 3.41e-02 g/l ALOGPS logP 2.56 ChemAxon IUPAC Name 6-bromo-3-[(3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one ChemAxon Traditional IUPAC Name 6-bromo-3-[(3E)-3-(hydroxyimino)-1H-indol-2-ylidene]-1H-indol-2-one ChemAxon Molecular Weight 356.174 ChemAxon Monoisotopic Weight 354.995639226 ChemAxon SMILES O\N=C1\C(\NC2=C\1C=CC=C2)=C1\C(=O)NC2=C1C=CC(Br)=C2 ChemAxon Molecular Formula C16H10BrN3O2 ChemAxon InChI InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+ ChemAxon InChIKey InChIKey=DDLZLOKCJHBUHD-WAVHTBQISA-N ChemAxon Polar Surface Area (PSA) 73.72 ChemAxon Refractivity 90.44 ChemAxon Polarizability 32.77 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 7.84 ChemAxon pKa (strongest basic) 0.96 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5287844 PubChem Substance 46507596 ChemSpider 21171550 BindingDB 7401 PDB BRW BE0001065 Glycogen synthase kinase-3 beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glycogen synthase kinase-3 beta Involved in protein kinase activity Participates in the Wnt signaling pathway. Implicated in the hormonal control of several regulatory proteins including glycogen synthase, MYB and the transcription factor JUN. Phosphorylates JUN at sites proximal to its DNA-binding domain, thereby reducing its affinity for DNA GSK3B 3q13.3 None 8.97 46745.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4617 GenAtlas GSK3B GeneCards GSK3B GenBank Gene Database L33801 GenBank Protein Database 529237 UniProtKB P49841 UniProt Accession GSK3B_HUMAN EC 2.7.11.26 GSK-3 beta >Glycogen synthase kinase-3 beta MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTK VIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSG EKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHR DIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDV WSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHP WTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALF NFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST >1263 bp ATGTCAGGGCGGCCCAGAACCACCTCCTTTGCGGAGAGCTGCAAGCCGGTGCAGCAGCCT TCAGCTTTTGGCAGCATGAAAGTTAGCAGAGACAAGGACGGCAGCAAGGTGACAACAGTG GTGGCAACTCCTGGGCAGGGTCCAGACAGGCCACAAGAAGTCAGCTATACAGACACTAAA GTGATTGGAAATGGATCATTTGGTGTGGTATATCAAGCCAAACTTTGTGATTCAGGAGAA CTGGTCGCCATCAAGAAAGTATTGCAGGACAAGAGATTTAAGAATCGAGAGCTCCAGATC ATGAGAAAGCTAGATCACTGTAACATAGTCCGATTGCGTTATTTCTTCTACTCCAGTGGT GAGAAGAAAGATGAGGTCTATCTTAATCTGGTGCTGGACTATGTTCCGGAAACAGTATAC AGAGTTGCCAGACACTATAGTCGAGCCAAACAGACGCTCCCTGTGATTTATGTCAAGTTG TATATGTATCAGCTGTTCCGAAGTTTAGCCTATATCCATTCCTTTGGAATCTGCCATCGG GATATTAAACCGCAGAACCTCTTGTTGGATCCTGATACTGCTGTATTAAAACTCTGTGAC TTTGGAAGTGCAAAGCAGCTGGTCCGAGGAGAACCCAATGTTTCGTATATCTGTTCTCGG TACTATAGGGCACCAGAGTTGATCTTTGGAGCCACTGATTATACCTCTAGTATAGATGTA TGGTCTGCTGGCTGTGTGTTGGCTGAGCTGTTACTAGGACAACCAATATTTCCAGGGGAT AGTGGTGTGGATCAGTTGGTAGAAATAATCAAGGTCCTGGGAACTCCAACAAGGGAGCAA ATCAGAGAAATGAACCCAAACTACACAGAATTTAAATTCCCTCAAATTAAGGCACATCCT TGGACTAAGGTCTTCCGACCCCGAACTCCACCGGAGGCAATTGCACTGTGTAGCCGTCTG CTGGAGTATACACCAACTGCCCGACTAACACCACTGGAAGCTTGTGCACATTCATTTTTT GATGAATTACGGGACCCAAATGTCAAACATCCAAATGGGCGAGACACACCTGCACTCTTC AACTTCACCACTCAAGAACTGTCAAGTAATCCACCTCTGGCTACCATCCTTATTCCTCCT CATGCTCGGATTCAAGCAGCTGCTTCAACCCCCACAAATGCCACAGCAGCGTCAGATGCT AATACTGGAGACCGTGGACAGACCAATAATGCTGCTTCTGCATCAGCTTCCAACTCCACC TGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(3r)-1-Acetyl-3-Methylpiperidine	" experimental This compound belongs to the n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. N-Acylpiperidines Organic Compounds Heterocyclic Compounds Piperidines N-Acylpiperidines Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Enolates Carboxylic Acids tertiary carboxylic acid amide carboxamide group tertiary amine carboxylic acid derivative polyamine enolate carboxylic acid amine organonitrogen compound logP 0.91 ALOGPS logS -0.01 ALOGPS Water Solubility 1.39e+02 g/l ALOGPS logP 0.63 ChemAxon IUPAC Name 1-[(3R)-3-methylpiperidin-1-yl]ethan-1-one ChemAxon Traditional IUPAC Name 1-[(3R)-3-methylpiperidin-1-yl]ethanone ChemAxon Molecular Weight 141.2108 ChemAxon Monoisotopic Weight 141.115364107 ChemAxon SMILES C[C@@H]1CCCN(C1)C(C)=O ChemAxon Molecular Formula C8H15NO ChemAxon InChI InChI=1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1 ChemAxon InChIKey InChIKey=XKFPNHDGLSYZRC-SSDOTTSWSA-N ChemAxon Polar Surface Area (PSA) 20.31 ChemAxon Refractivity 40.87 ChemAxon Polarizability 16.56 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 0.018 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 449120 PubChem Substance 46506076 ChemSpider 96569 PDB 1P3 BE0001014 Peptidyl-prolyl cis-trans isomerase A Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peptidyl-prolyl cis-trans isomerase A Posttranslational modification, protein turnover, chaperones PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides PPIA 7p13 Cytoplasm None 7.97 18013.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9253 GenAtlas PPIA GeneCards PPIA GenBank Gene Database Y00052 GenBank Protein Database 30309 UniProtKB P62937 UniProt Accession PPIA_HUMAN Cyclophilin A Cyclosporin A-binding protein EC 5.2.1.8 PPIase A Rotamase A >Peptidyl-prolyl cis-trans isomerase A MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGF MCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTE WLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE >498 bp ATGGTCAACCCCACCGTGTTCTTCGACATTGCCGTCGACGGCGAGCCCTTGGGCCGCGTC TCCTTTGAGCTGTTTGCAGACAAGGTCCCAAAGACAGCAGAAAATTTTCGTGCTCTGAGC ACTGGAGAGAAAGGATTTGGTTATAAGGGTTCCTGCTTTCACAGAATTATTCCAGGGTTT ATGTGTCAGGGTGGTGACTTCACACGCCATAATGGCACTGGTGGCAAGTCCATCTATGGG GAGAAATTTGAAGATGAGAACTTCATCCTAAAGCATACGGGTCCTGGCATCTTGTCCATG GCAAATGCTGGACCCAACACAAATGGTTCCCAGTTTTTCATCTGCACTGCCAAGACTGAG TGGTTGGATGGCAAGCATGTGGTGTTTGGCAAAGTGAAAGAAGGCATGAATATTGTGGAG GCCATGGAGCGCTTTGGGTCCAGGAATGGCAAGACCAGCAAGAAGATCACCATTGCTGAC TGTGGACAACTCGAATAA PF00160 Pro_isomerase process macromolecule metabolism process protein metabolism process cellular protein metabolism process protein folding process physiological process process metabolism "
drug:(3r)-3-Methyl-L-Glutamic Acid	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Enolates Carboxylic Acids Polyamines Monoalkylamines dicarboxylic acid derivative polyol enolate polyamine carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -3.3 ALOGPS logS -0.63 ALOGPS Water Solubility 3.81e+01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2R,3S)-2-amino-3-methylpentanedioic acid ChemAxon Traditional IUPAC Name (2R,3S)-2-amino-3-methylpentanedioic acid ChemAxon Molecular Weight 161.1558 ChemAxon Monoisotopic Weight 161.068807845 ChemAxon SMILES C[C@@H](CC(O)=O)[C@@H](N)C(O)=O ChemAxon Molecular Formula C6H11NO4 ChemAxon InChI InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m0/s1 ChemAxon InChIKey InChIKey=FHJNAFIJPFGZRI-WVZVXSGGSA-N ChemAxon Polar Surface Area (PSA) 100.62 ChemAxon Refractivity 35.76 ChemAxon Polarizability 14.98 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.02 ChemAxon pKa (strongest basic) 9.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 6604760 PubChem Substance 46506110 PDB LME "
drug:(3r)-3-{[(Benzyloxy)Carbonyl]Amino}-2-Oxo-4-Phenylbutane-1-Diazonium	" experimental This compound belongs to the amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Amphetamines and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenethylamines Benzyloxycarbonyls Benzylethers Ketones Carbamic Acids and Derivatives Enolates Ethers Polyamines carbamic acid derivative ketone polyamine ether enolate amine carbonyl group organonitrogen compound logP 3.46 ALOGPS logS -4.5 ALOGPS Water Solubility 1.03e-02 g/l ALOGPS logP 3.59 ChemAxon IUPAC Name (3S)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium ChemAxon Traditional IUPAC Name (3S)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium ChemAxon Molecular Weight 324.3538 ChemAxon Monoisotopic Weight 324.134816457 ChemAxon SMILES [H][C@@](CC1=CC=CC=C1)(NC(=O)OCC1=CC=CC=C1)C(=O)C[N+]#N ChemAxon Molecular Formula C18H18N3O3 ChemAxon InChI InChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m0/s1 ChemAxon InChIKey InChIKey=VLIGBVLLNSWVMI-INIZCTEOSA-O ChemAxon Polar Surface Area (PSA) 83.55 ChemAxon Refractivity 109.71 ChemAxon Polarizability 34 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 7.73 ChemAxon pKa (strongest basic) -9 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 17754225 PubChem Substance 46508107 ChemSpider 16744264 PDB ZFB BE0002024 Streptopain Streptococcus pyogenes # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Streptopain Important streptococcal virulence factor which cleaves human fibronectin and degrades vitronectin. Also cleaves human IL1B precursor to form biologically active IL1B. Can induce apoptosis in human monocytes and epithelial cells in vitro, and reduces phagocytic activity in monocytic cells. Thus, may play a role in bacterial colonization, invasion, and inhibition of wound healing speB Secreted protein None 9.11 43175.0 Streptococcus pyogenes GenBank Gene Database M86905 GenBank Protein Database 153819 UniProtKB P0C0J0 UniProt Accession SPEB_STRPY EC 3.4.22.10 Exotoxin type B SPE B SPP Streptococcal cysteine proteinase Streptococcus peptidase A >Streptopain precursor MNKKKLGIRLLSLLALGGFVLANPVFADQNFARNEKEAKDSAITFIQKSAAIKAGARSAE DIKLDKVNLGGELSGSNMYVYNISTGGFVIVSGDKRSPEILGYSTSGSFDANGKENIASF MESYVEQIKENKKLDTTYAGTAEIKQPVVKSLLDSKGIHYNQGNPYNLLTPVIEKVKPGE QSFVGQHAATGCVATATAQIMKYHNYPNKGLKDYTYTLSSNNPYFNHPKNLFAAISTRQY NWNNILPTYSGRESNVQKMAISELMADVGISVDMDYGPSSGSAGSSRVQRALKENFGYNQ SVHQINRSDFSKQDWEAQIDKELSQNQPVYYQGVGKVGGHAFVIDGADGRNFYHVNWGWG GVSDGFFRLDALNPSALGTGGGAGGFNGYQSAVVGIKP >1197 bp ATGAATAAAAAGAAATTAGGTATCAGATTATTAAGTCTTTTAGCATTAGGTGGATTTGTT CTTGCTAACCCAGTATTTGCCGATCAAAACTTTGCTCGTAACGAAAAAGAAGCAAAAGAT AGCGCTATCACATTTATCCAAAAATCAGCAGCTATCAAAGCAGGTGCACGAAGCGCAGAA GATATTAAGCTTGACAAAGTTAACTTAGGTGGAGAACTTTCTGGCTCTAATATGTATGTT TACAATATTTCTACTGGAGGATTTGTTATCGTTTCAGGAGATAAACGTTCTCCAGAAATT CTAGGATACTCTACCAGCGGATCATTTGACGCTAACGGTAAAGAAAACATTGCTTCCTTC ATGGAAAGTTATGTCGAACAAATCAAAGAAAACAAAAAATTAGACACTACTTATGCTGGT ACCGCTGAGATTAAACAACCAGTTGTTAAATCTCTCCTTGATTCAAAAGGCATTCATTAC AACCAAGGTAACCCTTACAACCTATTGACACCTGTTATTGAAAAAGTAAAACCAGGTGAA CAATCTTTTGTAGGTCAACATGCAGCTACAGGATGTGTTGCTACTGCAACTGCTCAAATT ATGAAATATCATAATTACCCTAACAAAGGGTTGAAAGACTACACTTACACACTAAGCTCA AATAACCCATATTTCAACCATCCTAAGAACTTGTTTGCAGCTATCTCTACTAGACAATAC AACTGGAACAACATCCTACCTACTTATAGCGGAAGAGAATCTAACGTTCAAAAAATGGCG ATTTCAGAATTGATGGCTGATGTTGGTATTTCAGTAGACATGGATTATGGTCCATCTAGT GGTTCTGCAGGTAGCTCTCGTGTTCAAAGAGCCTTGAAAGAAAACTTTGGCTACAACCAA TCTGTTCACCAAATTAACCGTAGCGACTTTAGCAAACAAGATTGGGAAGCACAAATTGAC AAAGAATTATCTCAAAACCAACCAGTATACTACCAAGGTGTCGGTAAAGTAGGCGGACAT GCCTTTGTTATCGATGGTGCTGACGGACGTAACTTCTACCATGTTAACTGGGGTTGGGGT GGAGTCTCTGACGGCTTCTTCCGTCTTGACGCACTAAACCCTTCAGCTCTTGGTACTGGT GGCGGCGCAGGCGGCTTCAACGGTTACCAAAGTGCTGTTGTAGGCATCAAACCTTAG PF01640 Peptidase_C10 function hydrolase activity function peptidase activity function cysteine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine	" experimental This compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzenesulfonamides Toluenes Amino Fatty Acids Thiomorpholines 1,4-Thiazines Sulfonamides Sulfonyls Secondary Carboxylic Acid Amides Enolates Polyamines Thioethers Carboxylic Acids benzenesulfonamide toluene para-thiazine 1,4-thiazinane benzene sulfonic acid derivative sulfonyl sulfonamide secondary carboxylic acid amide carboxamide group thioether carboxylic acid polyamine enolate amine organonitrogen compound logP 1.29 ALOGPS logS -3.8 ALOGPS Water Solubility 6.55e-02 g/l ALOGPS logP 2.31 ChemAxon IUPAC Name (2S)-4-methyl-2-{[(3R)-4-[(4-methylbenzene)sulfonyl]thiomorpholin-3-yl]formamido}pentanoic acid ChemAxon Traditional IUPAC Name (2S)-4-methyl-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}pentanoic acid ChemAxon Molecular Weight 414.539 ChemAxon Monoisotopic Weight 414.128313332 ChemAxon SMILES [H][C@@](CC(C)C)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(O)=O ChemAxon Molecular Formula C18H26N2O5S2 ChemAxon InChI InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1 ChemAxon InChIKey InChIKey=GFEHACHKMVZGNQ-HOTGVXAUSA-N ChemAxon Polar Surface Area (PSA) 103.78 ChemAxon Refractivity 105.21 ChemAxon Polarizability 41.57 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.37 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 446411 PubChem Substance 46506052 ChemSpider 393777 PDB TST BE0000695 Peptidyl-prolyl cis-trans isomerase FKBP1A Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peptidyl-prolyl cis-trans isomerase FKBP1A Posttranslational modification, protein turnover, chaperones May play a role in modulation of ryanodine receptor isoform-1 (RYR-1), a component of the calcium release channel of skeletal muscle sarcoplasmic reticulum. There are four molecules of FKBP12 per skeletal muscle RYR. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides FKBP1A 20p13 Cytoplasm None 8.48 11820.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3711 GenAtlas FKBP1A GeneCards FKBP1A GenBank Gene Database M34539 GenBank Protein Database 182628 UniProtKB P62942 UniProt Accession FKB1A_HUMAN 12 kDa FKBP EC 5.2.1.8 FKBP-12 Immunophilin FKBP12 Peptidyl-prolyl cis-trans isomerase PPIase Rotamase >FK506-binding protein 1A GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE >327 bp ATGGGAGTGCAGGTGGAAACCATCTCCCCAGGAGACGGGCGCACCTTCCCCAAGCGCGGC CAGACCTGCGTGGTGCACTACACCGGGATGCTTGAAGATGGAAAGAAATTTGATTCCTCC CGGGACAGAAACAAGCCCTTTAAGTTTATGCTAGGCAAGCAGGAGGTGATCCGAGGCTGG GAAGAAGGGGTTGCCCAGATGAGTGTGGGTCAGAGAGCCAAACTGACTATATCTCCAGAT TATGCCTATGGTGCCACTGGGCACCCAGGCATCATCCCACCACATGCCACTCTCGTCTTC GATGTGGAGCTTCTAAAACTGGAATGA PF00254 FKBP_C process macromolecule metabolism process protein metabolism process cellular protein metabolism process protein folding process physiological process process metabolism "
drug:(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Phenylalanine Ethyl Ester	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Esters Benzenesulfonamides Amphetamines and Derivatives Toluenes Fatty Acid Esters 1,4-Thiazines Thiomorpholines Sulfonamides Sulfonyls Secondary Carboxylic Acid Amides Carboxylic Acid Esters Ethers Enolates Thioethers Polyamines Carboxylic Acids amphetamine or derivative benzenesulfonamide toluene fatty acid ester 1,4-thiazinane benzene para-thiazine sulfonic acid derivative sulfonyl sulfonamide carboxamide group secondary carboxylic acid amide carboxylic acid ester carboxylic acid ether thioether enolate polyamine amine organonitrogen compound logP 2.59 ALOGPS logS -5.1 ALOGPS Water Solubility 3.48e-03 g/l ALOGPS logP 3.21 ChemAxon IUPAC Name ethyl (2S)-2-{[(3R)-4-[(4-methylbenzene)sulfonyl]thiomorpholin-3-yl]formamido}-3-phenylpropanoate ChemAxon Traditional IUPAC Name ethyl (2S)-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}-3-phenylpropanoate ChemAxon Molecular Weight 476.609 ChemAxon Monoisotopic Weight 476.143963396 ChemAxon SMILES [H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)OCC ChemAxon Molecular Formula C23H28N2O5S2 ChemAxon InChI InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1 ChemAxon InChIKey InChIKey=NDDSSAGSYFVBTG-SFTDATJTSA-N ChemAxon Polar Surface Area (PSA) 92.78 ChemAxon Refractivity 125.67 ChemAxon Polarizability 48.97 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 11.85 ChemAxon pKa (strongest basic) -5.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936196 PubChem Substance 46507878 ChemSpider 21542426 PDB SUB BE0000695 Peptidyl-prolyl cis-trans isomerase FKBP1A Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peptidyl-prolyl cis-trans isomerase FKBP1A Posttranslational modification, protein turnover, chaperones May play a role in modulation of ryanodine receptor isoform-1 (RYR-1), a component of the calcium release channel of skeletal muscle sarcoplasmic reticulum. There are four molecules of FKBP12 per skeletal muscle RYR. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides FKBP1A 20p13 Cytoplasm None 8.48 11820.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3711 GenAtlas FKBP1A GeneCards FKBP1A GenBank Gene Database M34539 GenBank Protein Database 182628 UniProtKB P62942 UniProt Accession FKB1A_HUMAN 12 kDa FKBP EC 5.2.1.8 FKBP-12 Immunophilin FKBP12 Peptidyl-prolyl cis-trans isomerase PPIase Rotamase >FK506-binding protein 1A GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE >327 bp ATGGGAGTGCAGGTGGAAACCATCTCCCCAGGAGACGGGCGCACCTTCCCCAAGCGCGGC CAGACCTGCGTGGTGCACTACACCGGGATGCTTGAAGATGGAAAGAAATTTGATTCCTCC CGGGACAGAAACAAGCCCTTTAAGTTTATGCTAGGCAAGCAGGAGGTGATCCGAGGCTGG GAAGAAGGGGTTGCCCAGATGAGTGTGGGTCAGAGAGCCAAACTGACTATATCTCCAGAT TATGCCTATGGTGCCACTGGGCACCCAGGCATCATCCCACCACATGCCACTCTCGTCTTC GATGTGGAGCTTCTAAAACTGGAATGA PF00254 FKBP_C process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process protein folding "
drug:(3r,4r,5r)-5-(Hydroxymethyl)Piperidine-3,4-Diol	" experimental This compound belongs to the piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Piperidines Organic Compounds Heterocyclic Compounds Piperidines Secondary Alcohols 1,2-Diols 1,2-Aminoalcohols Dialkylamines Primary Alcohols Polyamines 1,2-aminoalcohol 1,2-diol secondary alcohol secondary amine secondary aliphatic amine polyamine primary alcohol alcohol amine organonitrogen compound logP -1.7 ALOGPS logS 0.56 ALOGPS Water Solubility 5.38e+02 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol ChemAxon Traditional IUPAC Name (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol ChemAxon Molecular Weight 147.1723 ChemAxon Monoisotopic Weight 147.089543287 ChemAxon SMILES OC[C@H]1CNC[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C6H13NO3 ChemAxon InChI InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1 ChemAxon InChIKey InChIKey=QPYJXFZUIJOGNX-HSUXUTPPSA-N ChemAxon Polar Surface Area (PSA) 72.72 ChemAxon Refractivity 35.5 ChemAxon Polarizability 14.68 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 13.52 ChemAxon pKa (strongest basic) 8.8 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 447607 PubChem Substance 46505453 PDB IFM BE0001810 Beta-glucosidase A Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-glucosidase A Carbohydrate transport and metabolism Hydrolysis of terminal, non-reducing beta-D- glucose residues with release of beta-D-glucose bglA Cytoplasmic None 5.64 51549.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database X74163 GenBank Protein Database 395291 UniProtKB Q08638 UniProt Accession BGLA_THEMA Beta-D- glucoside glucohydrolase Cellobiase EC 3.2.1.21 Gentiobiase >Beta-glucosidase A MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNR WKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIY HWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVH APGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVR FMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLV KFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVV SEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVD YSTQKRIVKDSGYWYSNVVKNNGLED >1341 bp ATGAACGTGAAAAAGTTCCCTGAAGGATTCCTCTGGGGTGTTGCAACAGCTTCCTACCAG ATCGAGGGTTCTCCCCTCGCAGACGGAGCTGGTATGTCTATCTGGCACACCTTCTCCCAT ACTCCTGGAAATGTAAAGAACGGTGACACGGGAGATGTGGCCTGCGACCACTACAACAGA TGGAAAGAGGACATTGAAATCATAGAGAAACTCGGAGTAAAGGCTTACAGATTTTCAATC AGCTGGCCAAGAATACTTCCGGAAGGAACAGGAAGGGTGAATCAGAAAGGACTGGATTTT TACAACAGGATCATAGACACCCTGCTGGAAAAAGGTATCACACCCTTTGTGACCATCTAT CACTGGGATCTTCCCTTCGCTCTTCAGCTGAAAGGAGGATGGGCGAACAGAGAAATAGCG GATTGGTTCGCAGAATACTCAAGGGTTCTCTTTGAAAATTTCGGTGATCGTGTGAAGAAC TGGATCACCTTGAACGAACCGTGGGTTGTTGCCATAGTGGGGCATCTGTACGGAGTCCAC GCTCCTGGAATGAGAGATATTTACGTGGCTTTCCGAGCTGTTCACAATCTCTTGAGGGCA CACGCCAGAGCGGTGAAAGTGTTCAGGGAAACCGTGAAAGATGGAAAGATCGGAATAGTT TTCAACAATGGATATTTCGAACCTGCGAGTGAAAAAGAAGAAGACATCAGAGCGGTGAGA TTCATGCATCAGTTCAACAACTATCCTCTCTTTCTCAATCCGATCTACAGAGGAGATTAC CCGGAGCTCGTTCTGGAATTTGCCAGAGAGTATCTACCGGAGAATTACAAAGATGACATG TCCGAGATACAGGAAAAGATCGACTTTGTTGGATTGAACTATTACTCCGGTCATTTGGTG AAGTTCGATCCAGATGCACCAGCTAAGGTCTCTTTCGTTGAAAGGGATCTTCCAAAAACA GCCATGGGATGGGAGATCGTTCCAGAAGGAATCTACTGGATCCTGAAGAAGGTGAAAGAA GAATACAACCCACCAGAGGTTTACATCACAGAGAATGGGGCTGCTTTTGACGACGTAGTT AGTGAAGATGGAAGAGTTCACGATCAAAACAGAATCGATTATTTGAAGGCCCACATTGGT CAGGCATGGAAGGCCATACAGGAGGGAGTGCCGCTTAAAGGTTACTTCGTCTGGTCGCTC CTCGACAATTTCGAATGGGCAGAGGGATATTCCAAGAGATTTGGTATTGTGTATGTAGAC TACAGCACTCAAAAACGCATCGTAAAAGACAGTGGGTACTGGTACTCGAATGTGGTTAAA AACAACGGTCTGGAAGACTGA PF00232 Glyco_hydro_1 function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0002490 Possible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase) Mycobacterium tuberculosis unknown Possible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase) Involved in hydrolase activity, hydrolyzing O-glycosyl compounds celA1 Cytoplasmic None 8.2 39974.0 Mycobacterium tuberculosis GenBank Gene Database BX842572 UniProtKB Q79G13 UniProt Accession Q79G13_MYCTU CARBOXYMETHYL CELLULASE EC 3.2.1.4 ENDO-1,4-BETA-GLUCANASE ENDOGLUCANASE FI-CMCASE >POSSIBLE CELLULASE CELA1 MTRRTGQRWRGTLPGRRPWTRPAPATCRRHLAFVELRHYFARVMSSAIGSVARWIVPLLG VAAVASIGVIADPVRVVRAPALILVDAANPLAGKPFYVDPASAAMVAARNANPPNAELTS VANTPQSYWLDQAFPPATVGGTVARYTGAAQAAGAMPVLTLYGIPHRDCGSYASGGFATG TDYRGWIDAVASGLGSSPATIIVEPDALAMADCLSPDQRQERFDLVRYAVDTLTRDPAAA VYVDAGHSRWLSAEAMAARLNDVGVGRARGFSLNVSNFYTTDEEIGYGEAISGLTNGSHY VIDTSRNGAGPAPDAPLNWCNPSGRALGAPPTTATAGAHADAYLWIKRPGESDGTCGRGE PQAGRFVSQYAIDLAHNAGQ >1143 bp ATGACGCGTCGGACTGGGCAGCGATGGCGCGGGACTCTGCCCGGGCGCCGGCCTTGGACA CGGCCAGCGCCCGCCACCTGTCGTCGGCATTTGGCGTTTGTCGAATTGCGGCATTATTTT GCTCGGGTGATGTCATCAGCTATTGGTTCGGTCGCGCGGTGGATAGTCCCCCTCCTGGGG GTTGCAGCCGTTGCTTCCATCGGTGTTATCGCGGACCCGGTGCGGGTCGTTCGGGCCCCG GCGTTGATCCTGGTCGATGCGGCAAACCCGCTGGCCGGAAAGCCCTTCTACGTCGATCCC GCCTCGGCGGCCATGGTCGCCGCGCGCAACGCCAACCCGCCGAACGCCGAGCTGACCTCC GTCGCCAACACCCCGCAGTCCTACTGGCTCGACCAGGCATTCCCGCCGGCGACCGTCGGC GGCACGGTTGCCAGGTACACCGGAGCGGCGCAGGCGGCCGGCGCCATGCCGGTTCTGACG CTGTATGGAATCCCCCATCGCGACTGCGGTAGCTACGCATCCGGTGGGTTCGCGACGGGC ACTGATTACCGCGGGTGGATCGACGCTGTCGCATCCGGCCTGGGCTCATCGCCGGCGACG ATCATCGTCGAACCCGATGCGCTGGCCATGGCCGACTGCCTGTCGCCTGACCAGCGCCAG GAACGTTTCGACTTGGTGCGCTACGCCGTCGACACGCTGACCCGCGACCCGGCCGCTGCC GTGTACGTCGATGCGGGGCATTCGCGCTGGCTGAGCGCCGAGGCAATGGCCGCCAGGCTC AACGATGTCGGTGTGGGCCGCGCGCGCGGGTTTAGCCTCAACGTCTCGAACTTCTACACC ACCGATGAGGAAATCGGCTATGGCGAGGCGATTTCGGGGCTCACGAACGGTTCGCATTAC GTGATCGACACGTCGCGCAACGGCGCCGGACCCGCGCCCGACGCCCCGCTCAACTGGTGT AACCCCAGCGGCCGCGCCCTGGGCGCACCGCCCACCACGGCGACCGCGGGCGCGCACGCC GACGCTTACCTGTGGATCAAACGTCCCGGGGAATCGGACGGAACCTGCGGTCGCGGGGAG CCTCAGGCGGGTCGGTTCGTTAGCCAGTACGCCATCGATCTGGCCCACAACGCCGGCCAG TAG PF01341 Glyco_hydro_6 function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0001219 Endoglucanase 5A Bacillus agaradhaerens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Endoglucanase 5A Carbohydrate transport and metabolism Endohydrolysis of 1,4-beta-D-glucosidic linkages in cellulose, lichenin and cereal beta-D-glucans cel5A Cytoplasmic None 3.96 44702.0 Bacillus agaradhaerens GenBank Gene Database AF067428 GenBank Protein Database 3193120 UniProtKB O85465 UniProt Accession GUN5_BACAG Alkaline cellulase EC 3.2.1.4 Endo-1,4-beta-glucanase 5A >Endoglucanase 5A MKKITTIFVVLLMTVALFSIGNTTAADNDSVVEEHGQLSISNGELVNERGEQVQLKGMSS HGLQWYGQFVNYESMKWLRDDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDI YVIIDWHILSDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKPY AEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFHFYAGTHGQNLRDQV DYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMDERNLSWANWSLTHKDESSAAL MPGANPTGGWTEAELSPSGTFVREKIRESASIPPSDPTPPSDPGEPDPTPPSDPGEYPAW DPNQIYTNEIVYHNGQLWQAKWWTQNQEPGDPYGPWEPLN >1203 bp ATGAAAAAGATAACTACTATTTTTGTCGTATTGCTTATGACAGTGGCGTTGTTCAGTATA GGAAACACGACTGCTGCTGATAATGATTCAGTTGTAGAAGAACATGGGCAATTAAGTATT AGTAACGGTGAATTAGTCAATGAACGAGGCGAACAAGTTCAGTTAAAAGGGATGAGTTCC CATGGTTTGCAATGGTACGGTCAATTTGTAAACTATGAAAGTATGAAATGGCTAAGAGAT GATTGGGGAATAAATGTATTCCGAGCAGCAATGTATACCTCTTCAGGAGGATATATTGAT GATCCATCAGTAAAGGAAAAAGTAAAAGAGGCTGTTGAAGCTGCGATAGACCTTGATATA TATGTGATCATTGATTGGCATATCCTTTCAGACAATGACCCAAATATATATAAAGAAGAA GCGAAGGATTTCTTTGATGAAATGTCAGAGTTGTATGGAGACTATCCGAATGTGATATAC GAAATTGCAAATGAACCGAATGGTAGTGATGTTACGTGGGGCAATCAAATAAAACCGTAT GCAGAGGAAGTCATTCCGATTATTCGTAACAATGACCCTAATAACATTATTATTGTAGGT ACAGGTACATGGAGTCAGGATGTCCATCATGCAGCTGATAATCAGCTTGCAGATCCTAAC GTCATGTATGCATTTCATTTTTATGCAGGGACACATGGTCAAAATTTACGAGACCAAGTA GATTATGCATTAGATCAAGGAGCAGCGATATTTGTTAGTGAATGGGGAACAAGTGCAGCT ACAGGTGATGGTGGCGTGTTTTTAGATGAAGCACAAGTGTGGATTGACTTTATGGATGAA AGAAATTTAAGCTGGGCCAACTGGTCTCTAACGCATAAAGATGAGTCATCTGCAGCGTTA ATGCCAGGTGCAAATCCAACTGGTGGTTGGACAGAGGCTGAACTATCTCCATCTGGTACA TTTGTGAGGGAAAAAATAAGAGAATCAGCATCTATTCCGCCAAGCGATCCAACACCGCCA TCTGATCCAGGAGAACCGGATCCAACGCCCCCAAGTGATCCAGGAGAGTATCCAGCATGG GATCCAAATCAAATTTACACAAATGAAATTGTGTACCATAACGGCCAGCTATGGCAAGCA AAATGGTGGACACAAAATCAAGAGCCAGGTGACCCGTACGGTCCGTGGGAACCACTCAAT TAA PF02839 CBM_5_12 PF00150 Cellulase component extracellular region function carbohydrate binding function binding function catalytic activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds process physiological process process metabolism process macromolecule metabolism process carbohydrate metabolism "
drug:(3r,5r)-7-((1r,2r,6s,8r,8as)-2,6-Dimethyl-8-{[(2r)-2-Methylbutanoyl]Oxy}-1,2,6,7,8,8a-Hexahydronaphthalen-1-Yl)-3,5-Dihydroxyheptanoic Acid	" experimental This compound belongs to the carbocyclic fatty acids. These are fatty acids contaning a carbocylic ring . Carbocyclic Fatty Acids Organic Compounds Lipids Fatty Acids and Conjugates Carbocyclic Fatty Acids Fatty Alcohols Branched Fatty Acids Beta Hydroxy Acids and Derivatives Unsaturated Fatty Acids Dicarboxylic Acids and Derivatives Carboxylic Acid Esters Secondary Alcohols Carboxylic Acids Polyamines Ethers Enolates beta-hydroxy acid hydroxy acid dicarboxylic acid derivative secondary alcohol carboxylic acid ester enolate ether carboxylic acid carboxylic acid derivative polyamine alcohol logP 3.74 ALOGPS logS -3.8 ALOGPS Water Solubility 6.41e-02 g/l ALOGPS logP 3.24 ChemAxon IUPAC Name (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid ChemAxon Traditional IUPAC Name (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid ChemAxon Molecular Weight 422.5549 ChemAxon Monoisotopic Weight 422.266838948 ChemAxon SMILES [H][C@@](O)(CC[C@@]1([H])[C@@]([H])(C)C=CC2=C[C@]([H])(C)C[C@]([H])(OC(=O)[C@@]([H])(C)CC)[C@]12[H])C[C@@]([H])(O)CC(O)=O ChemAxon Molecular Formula C24H38O6 ChemAxon InChI InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 ChemAxon InChIKey InChIKey=QLJODMDSTUBWDW-BXMDZJJMSA-N ChemAxon Polar Surface Area (PSA) 104.06 ChemAxon Refractivity 116.67 ChemAxon Polarizability 47.46 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 4.21 ChemAxon pKa (strongest basic) -2.7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 64727 PubChem Substance 46506686 ChemSpider 58269 PDB LVA BE0001856 3-hydroxy-3-methylglutaryl-coenzyme A reductase Pseudomonas mevalonii # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 3-hydroxy-3-methylglutaryl-coenzyme A reductase Lipid transport and metabolism P.mevalonii can use mevalonate as sole carbon source. With this enzyme mevalonate is deacetylated to HMG-CoA mvaA None 6.71 45591.0 Pseudomonas mevalonii GenBank Gene Database M24015 GenBank Protein Database 151259 UniProtKB P13702 UniProt Accession MVAA_PSEMV EC 1.1.1.88 HMG-CoA reductase >3-hydroxy-3-methylglutaryl-coenzyme A reductase MSLDSRLPAFRNLSPAARLDHIGQLLGLSHDDVSLLANAGALPMDIANGMIENVIGTFEL PYAVASNFQINGRDVLVPLVVEEPSIVAAASYMAKLARANGGFTTSSSAPLMHAQVQIVG IQDPLNARLSLLRRKDEIIELANRKDQLLNSLGGGCRDIEVHTFADTPRGPMLVAHLIVD VRDAMGANTVNTMAEAVAPLMEAITGGQVRLRILSNLADLRLARAQVRITPQQLETAEFS GEAVIEGILDAYAFAAVDPYRAATHNKGIMNGIDPLIVATGNDWRAVEAGAHAYACRSGH YGSLTTWEKDNNGHLVGTLEMPMPVGLVGGATKTHPLAQLSLRILGVKTAQALAEIAVAV GLAQNLGAMRALATEGIQRGHMALHARNIAVVAGARGDEVDWVARQLVEYHDVRADRAVA LLKQKRGQ >1287 bp ATGAGCCTCGATTCCCGCCTGCCCGCTTTCCGTAACCTGTCCCCTGCCGCGCGCCTGGAC CACATCGGCCAGTTGCTCGGCCTGAGCCACGACGATGTCAGCCTGCTGGCCAACGCCGGT GCCCTGCCGATGGACATCGCCAACGGCATGATCGAAAACGTCATCGGCACCTTCGAGCTG CCCTATGCCGTGGCCAGCAACTTCCAGATCAATGGCCGTGATGTGCTGGTGCCGCTGGTG GTGGAAGAGCCCTCGATCGTCGCCGCTGCTTCGTACATGGCCAAGCTGGCCCGTGCCAAC GGCGGCTTCACCACCTCCAGCAGCGCCCCGCTGATGCATGCCCAGGTACAGATCGTCGGC ATACAGGACCCGCTCAATGCACGCCTGAGCCTGCTGCGCCGCAAAGACGAAATCATTGAA CTGGCCAACCGCAAGGACCAGTTGCTCAACAGCCTCGGCGGCGGCTGCCGCGACATCGAA GTGCACACCTTCGCCGATACCCCGCGTGGCCCGATGCTGGTGGCGCACCTGATCGTCGAT GTACGCGATGCCATGGGCGCCAACACCGTCAATACCATGGCCGAGGCCGTTGCGCCGCTG ATGGAAGCCATCACCGGGGGCCAGGTACGCCTGCGCATTCTGTCCAACCTGGCCGACCTG CGCCTGGCCAGGGCCCAGGTGCGGATTACTCCGCAGCAACTGGAAACGGCCGAATTCAGT GGCGAGGCAGTGATCGAAGGCATCCTCGACGCCTACGCCTTCGCTGCGGTCGACCCTTAC CGCGCGGCCACCCACAACAAGGGCATCATGAATGGCATCGACCCACTGATCGTCGCCACT GGCAACGACTGGCGTGCAGTGGAAGCCGGCGCCCATGCGTATGCCTGCCGCAGTGGTCAC TACGGCTCGCTGACCACCTGGGAAAAGGACAACAACGGCCATTTGGTCGGCACCCTGGAA ATGCCGATGCCCGTAGGCCTGGTCGGCGGCGCCACCAAAACCCATCCGCTGGCGCAACTG TCGCTGCGCATCCTCGGCGTGAAAACAGCCCAGGCGCTCGCTGAGATTGCCGTGGCCGTA GGCCTGGCGCAAAACCTCGGGGCCATGCGCGCCCTGGCCACCGAAGGCATCCAGCGCGGC CACATGGCCCTGCATGCGCGCAATATTGCCGTGGTGGCGGGCGCCCGAGGCGATGAGGTG GACTGGGTTGCCCGGCAGTTGGTGGAATACCACGACGTGCGCGCCGACCGCGCCGTAGCA CTGCTGAAACAAAAGCGCGGCCAATGA function oxidoreductase activity function oxidoreductase activity, acting on CH-OH group of donors function oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor function hydroxymethylglutaryl-CoA reductase (NADPH) activity function hydroxymethylglutaryl-CoA reductase activity function catalytic activity process metabolism process biosynthesis process primary metabolism process lipid metabolism process physiological process "
drug:(3s)-2,3,4,5-Tetrahydropyridin-3-Amine	" experimental This compound belongs to the tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. Tetrahydropyridines Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Hydropyridines Polyamines Monoalkylamines polyamine primary amine primary aliphatic amine amine organonitrogen compound logP -0.25 ALOGPS logS -0.82 ALOGPS Water Solubility 1.48e+01 g/l ALOGPS logP -0.66 ChemAxon IUPAC Name (3S)-2,3,4,5-tetrahydropyridin-3-amine ChemAxon Traditional IUPAC Name (3S)-2,3,4,5-tetrahydropyridin-3-amine ChemAxon Molecular Weight 98.1463 ChemAxon Monoisotopic Weight 98.08439833 ChemAxon SMILES N[C@H]1CCC=NC1 ChemAxon Molecular Formula C5H10N2 ChemAxon InChI InChI=1S/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/t5-/m0/s1 ChemAxon InChIKey InChIKey=SEECZTVWJNGUEJ-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 38.38 ChemAxon Refractivity 29.19 ChemAxon Polarizability 10.97 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.71 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 21145267 PubChem Substance 46509089 ChemSpider 2643794 PDB XBB "
drug:(3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine	" experimental This compound belongs to the fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Fatty Acid Esters Organic Compounds Lipids Fatty Acid Esters Cholines Dicarboxylic Acids and Derivatives Phosphonic Acid Esters Carboxylic Acid Esters Enolates Ethers Polyamines phosphonic acid ester dicarboxylic acid derivative phosphonic acid derivative carboxylic acid ester carboxylic acid derivative polyamine ether enolate amine organonitrogen compound logP -0.01 ALOGPS logS -5.6 ALOGPS Water Solubility 1.16e-03 g/l ALOGPS logP -1.5 ChemAxon IUPAC Name (R)-(2-(trimethylazaniumyl)ethyl [(3R)-3,4-bis(hexanoyloxy)butyl]phosphonate) ChemAxon Traditional IUPAC Name (R)-(2-(trimethylaminio)ethyl (3R)-3,4-bis(hexanoyloxy)butylphosphonate) ChemAxon Molecular Weight 451.5344 ChemAxon Monoisotopic Weight 451.269889215 ChemAxon SMILES CCCCCC(=O)OC[C@@H](CC[P@@]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC ChemAxon Molecular Formula C21H42NO7P ChemAxon InChI InChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1 ChemAxon InChIKey InChIKey=BRTDPJPTKQNAET-LJQANCHMSA-N ChemAxon Polar Surface Area (PSA) 101.96 ChemAxon Refractivity 126.88 ChemAxon Polarizability 50.35 ChemAxon Rotatable Bond Count 20 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 1.27 ChemAxon pKa (strongest basic) -6.7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936799 PubChem Substance 46505578 PDB 3PC BE0001560 Phospholipase C Bacillus cereus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Phospholipase C Involved in hydrolase activity, acting on ester bonds Required, with sphingomyelinase, to effect target cell lysis (hemolysis) plc Cytoplasmic None 7.93 32383.0 Bacillus cereus GenBank Gene Database X64141 GenBank Protein Database 312906 UniProtKB P09598 UniProt Accession PHLC_BACCE Cereolysin A EC 3.1.4.3 Phosphatidylcholine cholinephosphohydrolase Phospholipase C precursor PLC >Phospholipase C precursor MKKKVLALAAAITVVAPLQSVAFAHENDGGSKIKIVHRWSAEDKHKEGVNSHLWIVNRAI DIMSRNTTLVKQDRVAQLNEWRTELENGIYAADYENPYYDNSTFASHFYDPDNGKTYIPF AKQAKETGAKYFKLAGESYKNKDMKQAFFYLGLSLHYLGDVNQPMHAANFTNLSYPQGFH SKYENFVDTIKDNYKVTDGNGYWNWKGTNPEEWIHGAAVVAKQDYSGIVNDNTKDWFVKA AVSQEYADKWRAEVTPMTGKRLMDAQRVTAGYIQLWFDTYGDR >852 bp ATGAAAAAGAAAGTACTTGCTTTAGCAGCAGCTATTACAGTAGTAGCTCCTTTACAAAGC GTTGCATTTGCTCATGAAAATGATGGGGGAAGTAAAATAAAAATAGTTCACCGCTGGTCT GCTGAAGATAAACATAAAGAAGGTGTAAATTCTCATTTATGGATTGTAAACCGTGCGATT GATATTATGTCTCGCAATACAACACTTGTAAAACAAGATCGAGTTGCACAATTAAATGAA TGGCGTACGGAGTTAGAGAACGGTATTTATGCTGCTGACTATGAAAATCCTTATTATGAT AATAGCACATTTGCTTCACATTTCTATGATCCAGACAATGGAAAAACATATATTCCATTT GCAAAGCAGGCAAAAGAAACTGGCGCTAAATATTTTAAATTAGCTGGTGAATCATACAAA AATAAAGATATGAAACAAGCATTCTTCTATTTAGGATTATCTCTTCATTATTTAGGAGAT GTAAACCAACCGATGCATGCGGCAAACTTTACAAATCTTTCATATCCACAAGGATTCCAT TCTAAATATGAAAACTTTGTAGATACGATAAAAGATAATTATAAAGTAACGGATGGAAAT GGATATTGGAACTGGAAAGGTACAAATCCAGAAGAGTGGATTCATGGAGCGGCAGTAGTA GCGAAACAAGATTACTCTGGAATTGTAAATGATAATACGAAAGATTGGTTCGTAAAAGCA GCTGTGTCACAAGAATATGCAGATAAATGGCGCGCTGAAGTTACACCAATGACAGGTAAG CGATTAATGGATGCACAACGTGTTACTGCTGGATACATTCAGCTTTGGTTTGATACGTAC GGAGATCGTTAA PF00882 Zn_dep_PLPC function transition metal ion binding function zinc ion binding function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function lipase activity function phospholipase activity function binding function phospholipase C activity function catalytic activity function hydrolase activity function ion binding function cation binding "
drug:(3s)-3-Amino-1-(Cyclopropylamino)Heptane-2,2-Diol	" experimental This compound belongs to the polyamines. These are compounds containing more than one amine group. Polyamines Organic Compounds Organonitrogen Compounds Amines Polyamines Carbonyl Hydrates Dialkylamines Monoalkylamines primary aliphatic amine primary amine logP 0.12 ALOGPS logS -0.64 ALOGPS Water Solubility 4.68e+01 g/l ALOGPS logP 0.48 ChemAxon IUPAC Name (3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol ChemAxon Traditional IUPAC Name (3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol ChemAxon Molecular Weight 202.2939 ChemAxon Monoisotopic Weight 202.168127958 ChemAxon SMILES [H][C@](N)(CCCC)C(O)(O)CNC1CC1 ChemAxon Molecular Formula C10H22N2O2 ChemAxon InChI InChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1 ChemAxon InChIKey InChIKey=AYBDGNNJGBFOBQ-VIFPVBQESA-N ChemAxon Polar Surface Area (PSA) 78.51 ChemAxon Refractivity 55.43 ChemAxon Polarizability 23.67 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 11.2 ChemAxon pKa (strongest basic) 9.33 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 448219 PubChem Substance 46508189 ChemSpider 395092 PDB M1C BE0001319 Methionine aminopeptidase Staphylococcus aureus (strain MW2) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Methionine aminopeptidase Translation, ribosomal structure and biogenesis Removes the amino-terminal methionine from nascent proteins map Cytoplasmic None 4.94 27503.0 Staphylococcus aureus (strain MW2) GenBank Gene Database BA000033 GenBank Protein Database 21204998 UniProtKB P0A079 UniProt Accession MAP1_STAAW EC 3.4.11.18 MAP Peptidase M >Methionine aminopeptidase MIVKTEEELQALKEIGYICAKVRNTMQAATKPGITTKELDNIAKELFEEYGAISAPIHDE NFPGQTCISVNEEVAHGIPSKRVIREGDLVNIDVSALKNGYYADTGISFVVGESDDPMKQ KVCDVATMAFENAIAKVKPGTKLSNIGKAVHNTARQNDLKVIKNLTGHGVGLSLHEAPAH VLNYFDPKDKTLLTEGMVLAIEPFISSNASFVTEGKNEWAFETSDKSFVAQIEHTVIVTK DGPILTTKIEEE >759 bp CTATTCTTCTTCAATTTTTGTCGTTAAAATCGGACCATCCTTAGTCACGATAACCGTATG CTCAATTTGAGCAACAAAACTTTTATCGCTCGTTTCAAAAGCCCATTCATTTTTACCTTC TGTAACAAATGATGCATTTGATGAGATAAACGGTTCAATAGCTAATACCATACCTTCAGT TAATAATGTTTTGTCTTTTGGATCAAAGTAATTAAGTACATGTGCTGGTGCTTCATGTAA TGATAAACCAACACCATGACCTGTTAAGTTTTTAATGACTTTCAAATCATTTTGTCTAGC TGTATTATGCACCGCTTTACCAATGTTACTTAACTTAGTACCCGGTTTTACTTTTGCAAT TGCATTCTCAAATGCCATCGTTGCTACGTCACATACTTTTTGTTTCATTGGATCATCTGA TTCTCCAACGACAAATGAAATGCCTGTATCTGCATAATAGCCATTCTTCAAAGCCGATAC ATCAATATTTACTAAATCTCCTTCACGAATGACACGCTTACTTGGAATCCCATGTGCCAC CTCTTCATTGACACTAATACACGTTTGACCAGGAAAATTTTCATCATGAATTGGCGCAGA AATAGCACCGTATTCTTCAAATAACTCTTTCGCAATATTATCAAGCTCTTTCGTAGTGAT ACCTGGTTTGGTTGCAGCTTGCATTGTATTGCGCACTTTAGCGCATATGTATCCAATTTC TTTTAACGCTTGTAATTCTTCTTCTGTTTTTACAATCAT PF00557 Peptidase_M24 function peptidase activity function metallopeptidase activity function exopeptidase activity function metalloexopeptidase activity function catalytic activity function aminopeptidase activity function methionyl aminopeptidase activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism BE0004187 Methionine aminopeptidase Staphylococcus aureus (strain Mu50 / ATCC 700699) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Methionine aminopeptidase Translation, ribosomal structure and biogenesis Removes the amino-terminal methionine from nascent proteins map Cytoplasmic None 4.94 27502.1 Staphylococcus aureus (strain Mu50 / ATCC 700699) GeneCards map GenBank Gene Database BA000017 GenBank Protein Database 14245768 UniProtKB P0A078 UniProt Accession MAP1_STAAM MAP Peptidase M >Methionine aminopeptidase MIVKTEEELQALKEIGYICAKVRNTMQAATKPGITTKELDNIAKELFEEYGAISAPIHDE NFPGQTCISVNEEVAHGIPSKRVIREGDLVNIDVSALKNGYYADTGISFVVGESDDPMKQ KVCDVATMAFENAIAKVKPGTKLSNIGKAVHNTARQNDLKVIKNLTGHGVGLSLHEAPAH VLNYFDPKDKTLLTEGMVLAIEPFISSNASFVTEGKNEWAFETSDKSFVAQIEHTVIVTK DGPILTTKIEEE >1362 bp ATGTCGGAAAAAGAAATTTGGGAAAAAGTGCTTGAAATTGCTCAAGAAAAATTATCAGCT GTAAGTTACTCAACTTTCCTAAAAGATACTGAGCTTTACACGATTAAAGATGGTGAAGCT ATCGTATTATCGAGTATTCCTTTTAATGCAAATTGGTTAAATCAACAATATGCTGAAATT ATCCAAGCAATCTTATTTGATGTTGTAGGCTATGAAGTTAAACCTCACTTTATTACTACT GAAGAATTAGCAAATTATAGTAATAATGAAACTGCTACTCCAAAAGAAACAACAAAACCT TCTACTGAAACAACTGAGGATAATCATGTGCTTGGTAGAGAGCAATTCAATGCCCATAAC ACATTTGACACTTTTGTAATCGGACCTGGTAACCGCTTTCCACATGCAGCAAGTTTAGCT GTAGCCGAAGCACCAGCCAAAGCGTACAATCCATTATTTATCTATGGAGGGGTTGGTTTA GGAAAAACCCATTTAATGCATGCCATTGGTCATCATGTTTTAGATAATAATCCAGATGCC AAAGTGATTTACACATCAAGTGAAAAATTCACAAATGAATTTATTAAATCAATTCGTGAT AACGAAGGTGAAGCTTTCAGAGAAAGATATCGTAATATCGACGTCTTATTAATCGATGAT ATTCAGTTCATACAAAATAAAGTACAAACACAAGAAGAATTTTTCTATACTTTTAATGAA TTGCATCAGAATAACAAGCAAATAGTTATTTCGAGTGATCGACCACCAAAGGAAATTGCA CAATTAGAAGACCGATTACGTTCACGCTTTGAATGGGGGCTAATTGTTGATATTACGCCA CCAGATTATGAAACTCGAATGGCAATTTTGCAGAAGAAAATTGAAGAAGAAAAATTAGAT ATTCCACCAGAAGCTTTAAATTATATAGCAAATCAAATTCAATCTAATATTCGTGAATTA GAAGGTGCATTAACACGTTTACTTGCATATTCACAATTATTAGGAAAACCAATTACAACT GAATTAACTGCTGAAGCTTTAAAAGATATCATTCAAGCACCAAAATCTAAAAAGATTACC ATCCAAGATATTCAAAAAATTGTAGGCCAGTACTATAATGTTAGGATTGAAGATTTCAGT GCAAAAAAACGTACAAAGTCAATTGCATATCCGCGTCAAATAGCTATGTACTTGTCTAGA GAGCTTACAGATTTCTCATTACCTAAAATTGGTGAAGAATTTGGTGGGCGTGATCATACG ACCGTCATTCATGCTCATGAAAAAATATCTAAAGATTTAAAAGAAGATCCTATTTTTAAA CAAGAAGTAGAGAATCTTGAAAAAGAAATAAGAAATGTATAA PF00557 Peptidase_M24 function catalytic activity function aminopeptidase activity function methionyl aminopeptidase activity function hydrolase activity function peptidase activity function metallopeptidase activity function exopeptidase activity function metalloexopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(3s)-Tetrahydrofuran-3-Yl (1r,2s)-3-[4-((1r)-2-{[(S)-Amino(Hydroxy)Methyl]Oxy}-2,3-Dihydro-1h-Inden-1-Yl)-2-Benzyl-3-Oxopyrrolidin-2-Yl]-1-Benzyl-2-Hydroxypropylcarbamate	" experimental This compound belongs to the amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Amphetamines and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenethylamines Indanes Pyrrolidones Tetrahydrofurans Oxolanes Secondary Alcohols Ketones Carbamic Acids and Derivatives Polyamines Dialkylamines Ethers Monoalkylamines pyrrolidone oxolane pyrrolidine tetrahydrofuran secondary alcohol carbamic acid derivative ketone polyamine secondary amine secondary aliphatic amine carboxylic acid derivative ether organonitrogen compound primary amine amine alcohol carbonyl group primary aliphatic amine logP 1.63 ALOGPS logS -4.9 ALOGPS Water Solubility 7.53e-03 g/l ALOGPS logP 3.92 ChemAxon IUPAC Name (3R)-oxolan-3-yl N-[(2R,3R)-4-[(2S,4S)-4-[(2S)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate ChemAxon Traditional IUPAC Name (3R)-oxolan-3-yl N-[(2R,3R)-4-[(2S,4S)-4-[(2S)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate ChemAxon Molecular Weight 629.7425 ChemAxon Monoisotopic Weight 629.310100745 ChemAxon SMILES N[C@@H](O)O[C@H]1CC2=CC=CC=C2C1[C@H]1CN[C@](C[C@@H](O)[C@@H](CC2=CC=CC=C2)NC(=O)O[C@@H]2CCOC2)(CC2=CC=CC=C2)C1=O ChemAxon Molecular Formula C36H43N3O7 ChemAxon InChI InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32?,34+,36+/m1/s1 ChemAxon InChIKey InChIKey=BYWKHOXUUACYRY-CHRNOOLASA-N ChemAxon Polar Surface Area (PSA) 152.37 ChemAxon Refractivity 171.92 ChemAxon Polarizability 68.05 ChemAxon Rotatable Bond Count 13 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 11.4 ChemAxon pKa (strongest basic) 7.69 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 6 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936230 PubChem Substance 46508270 ChemSpider 21239278 PDB 3NH BE0002050 Gag-Pol polyprotein HIV-1 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Gag-Pol polyprotein Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.11 163290.0 HIV-1 GenBank Gene Database M15654 GenBank Protein Database 326388 UniProtKB P03366 UniProt Accession POL_HV1B1 CA Capsid protein p24 EC 2.7.7.49 EC 2.7.7.7 EC 3.1.26.4 EC 3.4.23.16 IN] Integrase MA NC Nucleocapsid protein p7 p15 p51 RT p6-pol p6* p66 RT PR Pr160Gag-Pol[Contains: Matrix protein p17 Protease Retropepsin Reverse transcriptase/ribonuclease H Spacer peptide p2 TF Transframe peptide >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNTATIMMQRGNFRNQRKMVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGR DNNSPSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPG RWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVF AIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLD EDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIY QYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTV QPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAEL ELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAH TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPP LVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQA IYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKG IGGNEQVDKLVSAGIRKILFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCD KCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFL LKLAGRWPVKTIHTDNGSNFTSATVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKI IGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQ NFRVYYRDSRNPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCV ASRQDED >1539 bp ATGGGTGCGAGAGCGTCAGTATTAAGCGGGGGAGAATTAGATCGATGGGAAAAAATTCGG TTAAGGCCAGGGGGAAAGAAAAAATATAAATTAAAACATATAGTATGGGCAAGCAGGGAG CTAGAACGATTCGCAGTTAATCCTGGCCTGTTAGAAACATCAGAAGGCTGTAGACAAATA CTGGGACAGCTACAACCATCCCTTCAGACAGGATCAGAAGAACTTAGATCATTATATAAT ACAGTAGCAACCCTCTATTGTGTGCATCAAAGGATAGAGATAAAAGACACCAAGGAAGCT TTAGACAAGATAGAGGAAGAGCAAAACAAAAGTAAGAAAAAAGCACAGCAAGCAGCAGCT GACACAGGACACAGCAGTCAGGTCAGCCAAAATTACCCTATAGTGCAGAACATCCAGGGG CAAATGGTACATCAGGCCATATCACCTAGAACTTTAAATGCATGGGTAAAAGTAGTAGAA GAGAAGGCTTTCAGCCCAGAAGTAATACCCATGTTTTCAGCATTATCAGAAGGAGCCACC CCACAAGATTTAAACACCATGCTAAACACAGTGGGGGGACATCAAGCAGCCATGCAAATG TTAAAAGAGACCATCAATGAGGAAGCTGCAGAATGGGATAGAGTACATCCAGTGCATGCA GGGCCTATTGCACCAGGCCAGATGAGAGAACCAAGGGGAAGTGACATAGCAGGAACTACT AGTACCCTTCAGGAACAAATAGGATGGATGACAAATAATCCACCTATCCCAGTAGGAGAA ATTTATAAAAGATGGATAATCCTGGGATTAAATAAAATAGTAAGAATGTATAGCCCTACC AGCATTCTGGACATAAGACAAGGACCAAAAGAACCTTTTAGAGACTATGTAGACCGGTTC TATAAAACTCTAAGAGCCGAGCAAGCTTCACAGGAGGTAAAAAATTGGATGACAGAAACC TTGTTGGTCCAAAATGCGAACCCAGATTGTAAGACTATTTTAAAAGCATTGGGACCAGCG GCTACACTAGAAGAAATGATGACAGCATGTCAGGGAGTAGGAGGACCCGGCCATAAGGCA AGAGTTTTGGCTGAAGCAATGAGCCAAGTAACAAATACAGCTACCATAATGATGCAGAGA GGCAATTTTAGGAACCAAAGAAAGATGGTTAAGTGTTTCAATTGTGGCAAAGAAGGGCAC ACAGCCAGAAATTGCAGGGCCCCTAGGAAAAAGGGCTGTTGGAAATGTGGAAAGGAAGGA CACCAAATGAAAGATTGTACTGAGAGACAGGCTAATTTTTTAGGGAAGATCTGGCCTTCC TACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAGACCAGAGCCAACAGCCCCACCATTT CTTCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTCTGGGGTAGAG ACAACAACTCCCCCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCC CTCAGATCACTCTTTGGCAACGACCCCTCGTCACAATAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function endoribonuclease activity, producing 5'-phosphomonoesters function catalytic activity function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function integrase activity function hydrolase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding process DNA replication process metabolism process DNA metabolism process RNA-dependent DNA replication process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "
drug:(3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-{(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-Ethyl-4-Hydroxy-3,5,11-Trimethyl-8-Oxo-1-Oxa-7-Azaspiro[5.5]Undec-2-Yl]-8-Hydroxy-1,7-Dimethylnona-1,3-Dienyl}-10,12-Dihydroxy-3-(3-Hydroxybenzyl)-6-Isopropyl-11-Methyl-	" experimental This compound belongs to the cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone. Cyclic Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Esters Macrolactams Macrolides and Analogues Azaspirodecane Derivatives Phenols and Derivatives Piperidinones Delta Lactams Oxanes Diazinanes Secondary Carboxylic Acid Amides Carboxylic Acid Esters Carboxylic Acid Hydrazides Secondary Alcohols Ketones Enolates Carboxylic Acids Enols Ethers Polyamines Hydrazines and Derivatives macrolide alpha-amino acid ester macrolactam azaspirodecane delta-lactam phenol derivative piperidinone oxane 1,2-diazinane benzene piperidine ketone secondary alcohol secondary carboxylic acid amide carboxylic acid ester carboxylic acid hydrazide lactam carboxamide group ether polyamine enol enolate carboxylic acid alcohol organonitrogen compound carbonyl group hydrazine derivative logP 4.52 ALOGPS logS -5 ALOGPS Water Solubility 1.14e-02 g/l ALOGPS logP 5.75 ChemAxon IUPAC Name (3R,6R,9R,10R,11S,12R,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone ChemAxon Traditional IUPAC Name (3R,6R,9R,10R,11S,12R,18S,21S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,4R,5S,6R,9R,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone ChemAxon Molecular Weight 1090.3902 ChemAxon Monoisotopic Weight 1089.661338023 ChemAxon SMILES CC[C@@H]1C[C@H](C)[C@]2(O[C@@H](C[C@H](O)[C@@H](C)CC\C=C\C=C(/C)[C@@H]3C\C=C/C=C\[C@@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC4=CC=CC(O)=C4)C(=O)N4CCC[C@H](N4)C(=O)O3)[C@H](C)[C@@H](O)[C@@H]2C)NC1=O ChemAxon Molecular Formula C60H91N5O13 ChemAxon InChI InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13-,25-16-,36-21+/t35-,37-,39-,40-,41-,43+,45+,46-,47+,48+,49-,50-,51-,52+,53+,54+,60+/m0/s1 ChemAxon InChIKey InChIKey=ONJZYZYZIKTIEG-PMMGGZNHSA-N ChemAxon Polar Surface Area (PSA) 273.39 ChemAxon Refractivity 310.58 ChemAxon Polarizability 120.51 ChemAxon Rotatable Bond Count 15 ChemAxon H Bond Acceptor Count 13 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 9.45 ChemAxon pKa (strongest basic) 0.82 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936659 PubChem Substance 46505741 PDB SFA BE0001014 Peptidyl-prolyl cis-trans isomerase A Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peptidyl-prolyl cis-trans isomerase A Posttranslational modification, protein turnover, chaperones PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides PPIA 7p13 Cytoplasm None 7.97 18013.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9253 GenAtlas PPIA GeneCards PPIA GenBank Gene Database Y00052 GenBank Protein Database 30309 UniProtKB P62937 UniProt Accession PPIA_HUMAN Cyclophilin A Cyclosporin A-binding protein EC 5.2.1.8 PPIase A Rotamase A >Peptidyl-prolyl cis-trans isomerase A MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGF MCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTE WLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE >498 bp ATGGTCAACCCCACCGTGTTCTTCGACATTGCCGTCGACGGCGAGCCCTTGGGCCGCGTC TCCTTTGAGCTGTTTGCAGACAAGGTCCCAAAGACAGCAGAAAATTTTCGTGCTCTGAGC ACTGGAGAGAAAGGATTTGGTTATAAGGGTTCCTGCTTTCACAGAATTATTCCAGGGTTT ATGTGTCAGGGTGGTGACTTCACACGCCATAATGGCACTGGTGGCAAGTCCATCTATGGG GAGAAATTTGAAGATGAGAACTTCATCCTAAAGCATACGGGTCCTGGCATCTTGTCCATG GCAAATGCTGGACCCAACACAAATGGTTCCCAGTTTTTCATCTGCACTGCCAAGACTGAG TGGTTGGATGGCAAGCATGTGGTGTTTGGCAAAGTGAAAGAAGGCATGAATATTGTGGAG GCCATGGAGCGCTTTGGGTCCAGGAATGGCAAGACCAGCAAGAAGATCACCATTGCTGAC TGTGGACAACTCGAATAA PF00160 Pro_isomerase process protein folding process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism "
drug:(3s,8ar)-3-(1h-Imidazol-5-Ylmethyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione	" experimental logP -0.64 ALOGPS logS -1.3 ALOGPS Water Solubility 1.18e+01 g/l ALOGPS logP -1.4 ChemAxon IUPAC Name (3R,8aS)-3-(imidazol-4-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione ChemAxon Traditional IUPAC Name (3R,8aS)-3-(imidazol-4-ylmethyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione ChemAxon Molecular Weight 233.2465 ChemAxon Monoisotopic Weight 233.10385068 ChemAxon SMILES O=C1N[C@H](Cc2cncn2)C(=O)N2CCC[C@@H]12 ChemAxon Molecular Formula C11H13N4O2 ChemAxon Polar Surface Area (PSA) 75.19 ChemAxon Refractivity 58.65 ChemAxon Polarizability 22.57 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 10.44 ChemAxon pKa (strongest basic) 2.77 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 360579 PubChem Substance 46506361 PDB CHQ BE0001584 Chitinase B Serratia marcescens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Chitinase B Involved in hydrolase activity, hydrolyzing O-glycosyl compounds Random hydrolysis of N-acetyl-beta-D- glucosaminide 1,4-beta-linkages in chitin and chitodextrins chiB Cytoplasmic None 6.32 55465.0 Serratia marcescens GenBank Gene Database X15208 GenBank Protein Database 47228 UniProtKB P11797 UniProt Accession CHIB_SERMA Chitinase B precursor EC 3.2.1.14 >Chitinase B precursor MSTRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLEC AWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPAAR TKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTIADGRQALPYQ LTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKITNHQAALFGDAAGPTFY NALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVS GGNGGQYSSHSTPGEDPYPNADYWLVGCDECVRDKDPRIASYRQLEQMLQGNYGYQRLWN DKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDR YFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWG YITSAPGSDSAWLKVGRLA >1500 bp ATGTCCACACGCAAAGCCGTTATTGGGTATTATTTTATTCCGACCAACCAAATCAATAAT TACACCGAGACCGATACGTCTGTCGTGCCGTTCCCGGTTTCCAACATCACGCCGGCCAAA GCCAAACAGCTGACGCACATTAACTTCTCGTTCCTGGATATCAACAGCAACCTGGAATGC GCCTGGGATCCGGCCACCAACGACGCCAAGGCGCGCGATGTGGTCAACCGTTTAACCGCG CTCAAAGCGCACAACCCCAGCCTGCGCATCATGTTCTCCATCGGCGGCTGGTACTACTCC AACGATCTGGGCGTGTCGCACGCCAACTACGTCAACGCGGTGAAAACCCCGGCGGCGCGC ACCAAGTTCGCCCAATCCTGCGTGCGCATCATGAAGGATTACGGCTTCGACGGCGTGGAC ATCGACTGGGAGTATCCGCAGGCGGCGGAAGTGGACGGTTTCATCGCCGCGCTGCAGGAG ATCCGCACCTTGCTGAACCAGCAAACCATCGCGGACGGCCGCCAGGCGTTGCCGTATCAG TTGACCATCGCCGGCGCCGGCGGCGCCTTCTTCCTGTCGCGCTATTACAGCAAGCTGGCG CAAATCGTCGCGCCACTCGATTACATCAACCTGATGACCTACGATCTGGCCGGCCCCTGG GAGAAGATCACCAACCACCAGGCGGCGCTGTTCGGCGACGCGGCCGGGCCGACCTTCTAC AACGCACTGCGCGAAGCCAATCTGGGCTGGAGCTGGGAAGAGCTGACCCGCGCCTTCCCC AGCCCGTTCAGCCTGACGGTCGACGCCGCCGTGCAGCAGCACCTGATGATGGAAGGCGTG CCGAGCGCCAAAATCGTCATGGGCGTGCCCTTCTACGGCCGCGCCTTCAAGGGCGTCAGC GGCGGCAACGGCGGCCAGTACAGCAGCCACAGCACGCCGGGCGAAGATCCGTATCCGAAC GCCGATTACTGGCTGGTGGGCTGCGACGAGTGCGTGCGCGACAAGGATCCGCGCATCGCC TCCTATCGCCAGCTGGAGCAGATGCTGCAGGGCAACTACGGCTATCAGCGGTTGTGGAAC GATAAGACCAAAACCCCGTATCTGTATCATGCGCAGAACGGGCTGTTTGTCACCTATGAC GATGCCGAGAGCTTCAAATACAAAGCGAAGTACATCAAGCAGCAGCAGCTGGGCGGCGTA ATGTTCTGGCATTTGGGGCAAGACAACCGCAACGGCGATCTGCTGGCCGCGCTGGATCGC TATTTCAACGCCGCAGACTACGACGACAGCCAGCTGGATATGGGCACCGGCCTGCGATAT ACCGGCGTCGGCCCCGGCAACCTGCCGATCATGACCGCGCCGGCCTATGTGCCGGGCACC ACTTACGCCCAGGGCGCGCTGGTGTCCTACCAAGGCTACGTCTGGCAGACCAAGTGGGGT TATATCACCTCGGCGCCCGGCTCAGACAGCGCCTGGCTGAAGGTGGGCCGCCTGGCGTAA PF00704 Glyco_hydro_18 PF02839 CBM_5_12 component extracellular region function catalytic activity function carbohydrate binding function chitinase activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function binding process physiological process process amino sugar metabolism process metabolism process glucosamine metabolism process macromolecule metabolism process N-acetylglucosamine metabolism process carbohydrate metabolism process chitin metabolism process chitin catabolism process nitrogen compound metabolism process amine metabolism "
drug:(3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione	" experimental This compound belongs to the dioxopiperazines. These are compounds containing a piperazine ring bearing two ketone groups. Dioxopiperazines Organic Compounds Heterocyclic Compounds Piperazines Dioxopiperazines Phenols and Derivatives Diazinanes Tertiary Carboxylic Acid Amides Pyrrolidines Tertiary Amines Secondary Carboxylic Acid Amides Polyamines Enols Carboxylic Acids phenol derivative 1,4-diazinane benzene tertiary carboxylic acid amide pyrrolidine tertiary amine carboxamide group secondary carboxylic acid amide carboxylic acid derivative enol carboxylic acid polyamine organonitrogen compound amine logP 0.44 ALOGPS logS -1.4 ALOGPS Water Solubility 1.12e+01 g/l ALOGPS logP 0.55 ChemAxon IUPAC Name (3S,8aS)-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione ChemAxon Traditional IUPAC Name (3S,8aS)-3-[(4-hydroxyphenyl)methyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione ChemAxon Molecular Weight 260.2884 ChemAxon Monoisotopic Weight 260.116092388 ChemAxon SMILES [H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC2=O ChemAxon Molecular Formula C14H16N2O3 ChemAxon InChI InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1 ChemAxon InChIKey InChIKey=LSGOTAXPWMCUCK-RYUDHWBXSA-N ChemAxon Polar Surface Area (PSA) 69.64 ChemAxon Refractivity 68.88 ChemAxon Polarizability 26.77 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.49 ChemAxon pKa (strongest basic) -4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 119404 PubChem Substance 46507651 ChemSpider 106647 PDB TYP BE0001584 Chitinase B Serratia marcescens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Chitinase B Involved in hydrolase activity, hydrolyzing O-glycosyl compounds Random hydrolysis of N-acetyl-beta-D- glucosaminide 1,4-beta-linkages in chitin and chitodextrins chiB Cytoplasmic None 6.32 55465.0 Serratia marcescens GenBank Gene Database X15208 GenBank Protein Database 47228 UniProtKB P11797 UniProt Accession CHIB_SERMA Chitinase B precursor EC 3.2.1.14 >Chitinase B precursor MSTRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLEC AWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPAAR TKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTIADGRQALPYQ LTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKITNHQAALFGDAAGPTFY NALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVS GGNGGQYSSHSTPGEDPYPNADYWLVGCDECVRDKDPRIASYRQLEQMLQGNYGYQRLWN DKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDR YFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWG YITSAPGSDSAWLKVGRLA >1500 bp ATGTCCACACGCAAAGCCGTTATTGGGTATTATTTTATTCCGACCAACCAAATCAATAAT TACACCGAGACCGATACGTCTGTCGTGCCGTTCCCGGTTTCCAACATCACGCCGGCCAAA GCCAAACAGCTGACGCACATTAACTTCTCGTTCCTGGATATCAACAGCAACCTGGAATGC GCCTGGGATCCGGCCACCAACGACGCCAAGGCGCGCGATGTGGTCAACCGTTTAACCGCG CTCAAAGCGCACAACCCCAGCCTGCGCATCATGTTCTCCATCGGCGGCTGGTACTACTCC AACGATCTGGGCGTGTCGCACGCCAACTACGTCAACGCGGTGAAAACCCCGGCGGCGCGC ACCAAGTTCGCCCAATCCTGCGTGCGCATCATGAAGGATTACGGCTTCGACGGCGTGGAC ATCGACTGGGAGTATCCGCAGGCGGCGGAAGTGGACGGTTTCATCGCCGCGCTGCAGGAG ATCCGCACCTTGCTGAACCAGCAAACCATCGCGGACGGCCGCCAGGCGTTGCCGTATCAG TTGACCATCGCCGGCGCCGGCGGCGCCTTCTTCCTGTCGCGCTATTACAGCAAGCTGGCG CAAATCGTCGCGCCACTCGATTACATCAACCTGATGACCTACGATCTGGCCGGCCCCTGG GAGAAGATCACCAACCACCAGGCGGCGCTGTTCGGCGACGCGGCCGGGCCGACCTTCTAC AACGCACTGCGCGAAGCCAATCTGGGCTGGAGCTGGGAAGAGCTGACCCGCGCCTTCCCC AGCCCGTTCAGCCTGACGGTCGACGCCGCCGTGCAGCAGCACCTGATGATGGAAGGCGTG CCGAGCGCCAAAATCGTCATGGGCGTGCCCTTCTACGGCCGCGCCTTCAAGGGCGTCAGC GGCGGCAACGGCGGCCAGTACAGCAGCCACAGCACGCCGGGCGAAGATCCGTATCCGAAC GCCGATTACTGGCTGGTGGGCTGCGACGAGTGCGTGCGCGACAAGGATCCGCGCATCGCC TCCTATCGCCAGCTGGAGCAGATGCTGCAGGGCAACTACGGCTATCAGCGGTTGTGGAAC GATAAGACCAAAACCCCGTATCTGTATCATGCGCAGAACGGGCTGTTTGTCACCTATGAC GATGCCGAGAGCTTCAAATACAAAGCGAAGTACATCAAGCAGCAGCAGCTGGGCGGCGTA ATGTTCTGGCATTTGGGGCAAGACAACCGCAACGGCGATCTGCTGGCCGCGCTGGATCGC TATTTCAACGCCGCAGACTACGACGACAGCCAGCTGGATATGGGCACCGGCCTGCGATAT ACCGGCGTCGGCCCCGGCAACCTGCCGATCATGACCGCGCCGGCCTATGTGCCGGGCACC ACTTACGCCCAGGGCGCGCTGGTGTCCTACCAAGGCTACGTCTGGCAGACCAAGTGGGGT TATATCACCTCGGCGCCCGGCTCAGACAGCGCCTGGCTGAAGGTGGGCCGCCTGGCGTAA PF00704 Glyco_hydro_18 PF02839 CBM_5_12 component extracellular region function binding function catalytic activity function carbohydrate binding function chitinase activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds process nitrogen compound metabolism process amine metabolism process physiological process process amino sugar metabolism process metabolism process glucosamine metabolism process macromolecule metabolism process N-acetylglucosamine metabolism process carbohydrate metabolism process chitin metabolism process chitin catabolism BE0004374 Chitinase Serratia marcescens # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Chitinase Involved in carbohydrate binding chiB Cytoplasmic None 6.32 55469.0 Serratia marcescens GeneCards chiB GenBank Gene Database Z36295 GenBank Protein Database 677861 UniProtKB Q54276 UniProt Accession Q54276_SERMA >Chitinase MSTRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLEC AWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPASR AKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTITDGRQALPYQ LTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKVTNHQAALFGDAAGPTFY NALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVS GGNGGQYSSHSTPGEDPYPSTDYWLVGCEECVRDKDPRIASYRQLEQMLQGNYGYQRLWN DKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDR YFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWG YITSAPGSDSAWLKVGRVA >1500 bp ATGTCCACACGCAAAGCCGTTATTGGGTATTATTTTATTCCAACCAACCAAATCAATAAC TACACCGAGACCGATACGTCCGTCGTGCCATTCCCGGTTTCCAACATTACGCCGGCCAAA GCCAAACAGCTGACGCACATCAACTTCTCGTTCCTGGATATCAACAGCAATCTGGAATGC GCCTGGGATCCGGCCACCAACGACGCCAAGGCGCGCGATGTGGTCAACCGTCTGACCGCG CTCAAAGCGCACAACCCCAGCCTGCGCATCATGTTCTCCATCGGCGGCTGGTACTACTCC AACGATCTGGGCGTGTCGCACGCCAACTATGTCAACGCGGTGAAAACCCCGGCGTCGCGC GCCAAGTTCGCCCAATCCTGCGTGCGCATCATGAAGGATTACGGCTTCGACGGTGTGGAC ATCGACTGGGAGTACCCGCAAGCGGCGGAAGTGGACGGCTTCATCGCCGCGCTGCAGGAG ATCCGCACCTTGCTGAACCAGCAAACCATCACAGACGGCCGCCAGGCGTTGCCGTACCAG TTGACCATCGCCGGCGCCGGCGGCGCCTTCTTCCTGTCGCGCTATTACAGCAAGCTGGCG CAGATCGTCGCGCCGCTCGATTACATCAACCTGATGACCTACGATCTGGCCGGCCCCTGG GAGAAGGTAACCAACCACCAGGCGGCGCTGTTCGGCGACGCGGCCGGGCCGACCTTCTAC AACGCGCTGCGCGAAGCCAATCTGGGCTGGAGCTGGGAAGAGCTGACCCGCGCCTTCCCC AGCCCGTTCAGCCTGACGGTCGACGCCGCCGTGCAGCAACACCTGATGATGGAAGGCGTG CCGAGCGCCAAAATCGTCATGGGCGTGCCCTTCTATGGCCGCGCCTTCAAGGGCGTCAGC GGCGGCAACGGTGGGCAATACAGCAGCCACAGCACGCCGGGCGAAGATCCGTATCCGAGC ACCGACTACTGGCTGGTGGGCTGCGAAGAGTGCGTGCGCGACAAGGATCCGCGCATCGCC TCCTATCGCCAGTTGGAGCAGATGCTGCAGGGCAACTACGGCTATCAGCGGTTGTGGAAC GACAAGACCAAAACCCCTTATCTGTATCATGCGCAGAACGGGCTGTTCGTCACCTATGAC GATGCCGAGAGCTTCAAATACAAAGCGAAGTACATCAAGCAGCAGCAGCTGGGCGGCGTG ATGTTCTGGCATCTGGGGCAAGACAACCGCAACGGCGATCTGCTGGCCGCGCTGGATCGC TATTTCAACGCCGCGGACTACGACGACAGCCAGCTGGATATGGGCACCGGGCTGCGCTAC ACCGGCGTCGGCCCCGGCAACCTGCCTATCATGACCGCGCCGGCCTATGTGCCGGGCACC ACTTACGCGCAGGGCGCGCTGGTGTCCTACCAGGGCTACGTCTGGCAGACCAAGTGGGGT TACATCACCTCTGCACCGGGTTCAGACAGCGCCTGGCTGAAGGTGGGCCGCGTAGCGTAA PF00704 Glyco_hydro_18 PF02839 CBM_5_12 component extracellular region function catalytic activity function carbohydrate binding function chitinase activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function binding process metabolism process glucosamine metabolism process macromolecule metabolism process N-acetylglucosamine metabolism process carbohydrate metabolism process chitin metabolism process chitin catabolism process nitrogen compound metabolism process amine metabolism process physiological process process amino sugar metabolism "
drug:(4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone	" experimental This compound belongs to the benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Benzophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzophenones Diphenylmethanes Biphenyls and Derivatives Acetophenones Benzoyl Derivatives Bromobenzenes Aryl Bromides Ketones Tertiary Amines Polyamines Enolates Organobromides biphenyl acetophenone benzoyl bromobenzene aryl bromide aryl halide ketone tertiary amine enolate polyamine organohalogen amine organobromide carbonyl group organonitrogen compound logP 5.79 ALOGPS logS -6.7 ALOGPS Water Solubility 8.61e-05 g/l ALOGPS logP 6.52 ChemAxon IUPAC Name [(4-{4-[(4-bromophenyl)carbonyl]phenyl}phenyl)methyl](methyl)(prop-2-en-1-yl)amine ChemAxon Traditional IUPAC Name [(4-{4-[(4-bromophenyl)carbonyl]phenyl}phenyl)methyl](methyl)prop-2-en-1-ylamine ChemAxon Molecular Weight 420.342 ChemAxon Monoisotopic Weight 419.088476978 ChemAxon SMILES CN(CC=C)CC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)C1=CC=C(Br)C=C1 ChemAxon Molecular Formula C24H22BrNO ChemAxon InChI InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3 ChemAxon InChIKey InChIKey=YATCZCSDJCQNAL-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 20.31 ChemAxon Refractivity 117.1 ChemAxon Polarizability 44.21 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 8.53 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 445986 PubChem Substance 46506368 PDB R01 BE0001553 Squalene--hopene cyclase Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Squalene--hopene cyclase Lipid transport and metabolism Catalyzes the cyclization of squalene into hopene shc Cell membrane; peripheral membrane protein None 5.17 71571.0 Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) GenBank Gene Database M73834 GenBank Protein Database 987617 UniProtKB P33247 UniProt Accession SQHC_ALIAD EC 5.4.99.17 >Squalene--hopene cyclase MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDR MEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQ GGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIV MSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAA EIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYG GWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKP GGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAY DVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQK PDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSY EDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTG FPGDFYLGYTMYRHVFPTLALGRYKQAIERR >1896 bp ATGGCTGAGCAGTTGGTGGAAGCGCCGGCCTACGCGCGGACGCTGGATCGCGCGGTGGAG TATCTCCTCTCCTGCCAAAAGGACGAAGGCTACTGGTGGGGGCCGCTTCTGAGCAACGTC ACGATGGAAGCGGAGTACGTCCTCTTGTGCCACATTCTCGATCGCGTCGATCGGGATCGC ATGGAGAAGATCCGGCGGTACCTGTTGCACGAGCAGCGCGAGGACGGCACGTGGGCCCTG TACCCGGGTGGGCCGCCGGACCTCGACACGACCATCGAGGCGTACGTCGCGCTCAAGTAT ATCGGCATGTCGCGCGACGAGGAGCCGATGCAGAAGGCGCTCCGGTTCATTCAGAGCCAG GGCGGGATCGAGTCGTCGCGCGTGTTCACGCGGATGTGGCTGGCGCTGGTGGGAGAATAT CCGTGGGAGAAGGTGCCCATGGTCCCGCCGGAGATCATGTTCCTCGGCAAGCGCATGCCG CTCAACATCTACGAGTTTGGCTCGTGGGCTCGGGCGACCGTCGTGGCGCTCTCGATTGTG ATGAGCCGCCAGCCGGTGTTCCCGCTGCCCGAGCGGGCGCGCGTGCCCGAGCTGTACGAG ACCGACGTGCCTCCGCGCCGGCGCGGCGCCAAGGGAGGGGGTGGGTGGATCTTCGACGCG CTCGACCGGGCGCTGCACGGGTATCAGAAGCTGTCGGTGCACCCGTTCCGCCGCGCGGCC GAGATCCGCGCCTTGGACTGGTTGCTCGAGCGCCAGGCCGGAGACGGCAGCTGGGGCGGG ATTCAGCCGCCTTGGTTTTACGCGCTCATCGCGCTCAAGATTCTCGACATGACGCAGCAT CCGGCGTTCATCAAGGGCTGGGAAGGTCTAGAGCTGTACGGCGTGGAGCTGGATTACGGA GGATGGATGTTTCAGGCTTCCATCTCGCCGGTGTGGGACACGGGCCTCGCCGTGCTCGCG CTGCGCGCTGCGGGGCTTCCGGCCGATCACGACCGCTTGGTCAAGGCGGGCGAGTGGCTG TTGGACCGGCAGATCACGGTTCCGGGCGACTGGGCGGTGAAGCGCCCGAACCTCAAGCCG GGCGGGTTCGCGTTCCAGTTCGACAACGTGTACTACCCGGACGTGGACGACACGGCCGTC GTGGTGTGGGCGCTCAACACCCTGCGCTTGCCGGACGAGCGCCGCAGGCGGGACGCCATG ACGAAGGGATTCCGCTGGATTGTCGGCATGCAGAGCTCGAACGGCGGTTGGGGCGCCTAC GACGTCGACAACACGAGCGATCTCCCGAACCACATCCCGTTCTGCGACTTCGGCGAAGTG ACCGATCCGCCGTCAGAGGACGTCACCGCCCACGTGCTCGAGTGTTTCGGCAGCTTCGGG TACGATGACGCCTGGAAGGTCATCCGGCGCGCGGTGGAATATCTCAAGCGGGAGCAGAAG CCGGACGGCAGCTGGTTCGGTCGTTGGGGCGTCAATTACCTCTACGGCACGGGCGCGGTG GTGTCGGCGCTGAAGGCGGTCGGGATCGACACGCGCGAGCCGTACATTCAAAAGGCGCTC GACTGGGTCGAGCAGCATCAGAACCCGGACGGCGGCTGGGGCGAGGACTGCCGCTCGTAC GAGGATCCGGCGTACGCGGGTAAGGGCGCGAGCACCCCGTCGCAGACGGCCTGGGCGCTG ATGGCGCTCATCGCGGGCGGCAGGGCGGAGTCCGAGGCCGCGCGCCGCGGCGTGCAATAC CTCGTGGAGACGCAGCGCCCGGACGGCGGCTGGGATGAGCCGTACTACACCGGCACGGCT TCCCCAGGGGATTTCTACCTCGGCTACACCATGTACCGCCACGTGTTTCCGACGCTCGCG CTCGGCCGCTACAAGCAAGCCATCGAGCGCAGGTGA PF00432 Prenyltrans function catalytic activity function lyase activity process physiological process process metabolism "
drug:(4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE	" experimental This compound belongs to the salicylic acid and derivatives. These are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof. Salicylic Acid and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzoic Acid and Derivatives Acetophenones Pyrimidinecarboxylic Acids and Derivatives Benzoyl Derivatives Anisoles Fluorobenzenes Aminopiperidines Alkyl Aryl Ethers Aminopyrimidines and Derivatives Aryl Fluorides Primary Aromatic Amines Sulfonyls Sulfonamides Ketones Secondary Amines Enolates Polyamines Organofluorides phenol ether benzoyl anisole alkyl aryl ether aminopyrimidine fluorobenzene 4-aminopiperidine primary aromatic amine aryl halide piperidine aryl fluoride pyrimidine sulfonic acid derivative sulfonamide sulfonyl ketone polyamine enolate ether secondary amine amine organohalogen primary amine carbonyl group organofluoride organonitrogen compound logP 1.57 ALOGPS logS -3.4 ALOGPS Water Solubility 1.72e-01 g/l ALOGPS logP 0.95 ChemAxon IUPAC Name 5-[(2,3-difluoro-6-methoxyphenyl)carbonyl]-2-N-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine ChemAxon Traditional IUPAC Name 5-[(2,3-difluoro-6-methoxyphenyl)carbonyl]-2-N-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine ChemAxon Molecular Weight 441.452 ChemAxon Monoisotopic Weight 441.128231285 ChemAxon SMILES COC1=C(C(=O)C2=CN=C(NC3CCN(CC3)S(C)(=O)=O)N=C2N)C(F)=C(F)C=C1 ChemAxon Molecular Formula C18H21F2N5O4S ChemAxon InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24) ChemAxon InChIKey InChIKey=JRNJNYBQQYBCLE-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 127.51 ChemAxon Refractivity 108.67 ChemAxon Polarizability 42.03 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.54 ChemAxon pKa (strongest basic) 6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6918852 PubChem Substance 99444565 ChemSpider 5294043 PDB LIA BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE	" experimental This compound belongs to the benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Benzophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzophenones Diphenylmethanes Acetophenones Phenol Ethers Benzoyl Derivatives Alkyl Aryl Ethers Bromobenzenes Aryl Bromides Tertiary Amines Ketones Polyamines Enolates Organobromides acetophenone benzoyl phenol ether alkyl aryl ether bromobenzene aryl bromide aryl halide ketone tertiary amine ether enolate polyamine organohalogen amine organobromide carbonyl group organonitrogen compound logP 5.38 ALOGPS logS -5.7 ALOGPS Water Solubility 8.96e-04 g/l ALOGPS logP 5.06 ChemAxon IUPAC Name N-[(2E)-4-{4-[(4-bromophenyl)carbonyl]phenoxy}but-2-en-1-yl]-N-methylcyclopropanamine ChemAxon Traditional IUPAC Name N-[(2E)-4-{4-[(4-bromophenyl)carbonyl]phenoxy}but-2-en-1-yl]-N-methylcyclopropanamine ChemAxon Molecular Weight 400.309 ChemAxon Monoisotopic Weight 399.0833916 ChemAxon SMILES CN(C\C=C\COC1=CC=C(C=C1)C(=O)C1=CC=C(Br)C=C1)C1CC1 ChemAxon Molecular Formula C21H22BrNO2 ChemAxon InChI InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+ ChemAxon InChIKey InChIKey=JAZMZJDLZUDIDG-NSCUHMNNSA-N ChemAxon Polar Surface Area (PSA) 29.54 ChemAxon Refractivity 106.27 ChemAxon Polarizability 41.08 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 8.98 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 445987 PubChem Substance 99444929 ChemSpider 393463 PDB R88 BE0001553 Squalene--hopene cyclase Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Squalene--hopene cyclase Lipid transport and metabolism Catalyzes the cyclization of squalene into hopene shc Cell membrane; peripheral membrane protein None 5.17 71571.0 Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) GenBank Gene Database M73834 GenBank Protein Database 987617 UniProtKB P33247 UniProt Accession SQHC_ALIAD EC 5.4.99.17 >Squalene--hopene cyclase MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDR MEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQ GGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIV MSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAA EIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYG GWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKP GGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAY DVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQK PDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSY EDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTG FPGDFYLGYTMYRHVFPTLALGRYKQAIERR >1896 bp ATGGCTGAGCAGTTGGTGGAAGCGCCGGCCTACGCGCGGACGCTGGATCGCGCGGTGGAG TATCTCCTCTCCTGCCAAAAGGACGAAGGCTACTGGTGGGGGCCGCTTCTGAGCAACGTC ACGATGGAAGCGGAGTACGTCCTCTTGTGCCACATTCTCGATCGCGTCGATCGGGATCGC ATGGAGAAGATCCGGCGGTACCTGTTGCACGAGCAGCGCGAGGACGGCACGTGGGCCCTG TACCCGGGTGGGCCGCCGGACCTCGACACGACCATCGAGGCGTACGTCGCGCTCAAGTAT ATCGGCATGTCGCGCGACGAGGAGCCGATGCAGAAGGCGCTCCGGTTCATTCAGAGCCAG GGCGGGATCGAGTCGTCGCGCGTGTTCACGCGGATGTGGCTGGCGCTGGTGGGAGAATAT CCGTGGGAGAAGGTGCCCATGGTCCCGCCGGAGATCATGTTCCTCGGCAAGCGCATGCCG CTCAACATCTACGAGTTTGGCTCGTGGGCTCGGGCGACCGTCGTGGCGCTCTCGATTGTG ATGAGCCGCCAGCCGGTGTTCCCGCTGCCCGAGCGGGCGCGCGTGCCCGAGCTGTACGAG ACCGACGTGCCTCCGCGCCGGCGCGGCGCCAAGGGAGGGGGTGGGTGGATCTTCGACGCG CTCGACCGGGCGCTGCACGGGTATCAGAAGCTGTCGGTGCACCCGTTCCGCCGCGCGGCC GAGATCCGCGCCTTGGACTGGTTGCTCGAGCGCCAGGCCGGAGACGGCAGCTGGGGCGGG ATTCAGCCGCCTTGGTTTTACGCGCTCATCGCGCTCAAGATTCTCGACATGACGCAGCAT CCGGCGTTCATCAAGGGCTGGGAAGGTCTAGAGCTGTACGGCGTGGAGCTGGATTACGGA GGATGGATGTTTCAGGCTTCCATCTCGCCGGTGTGGGACACGGGCCTCGCCGTGCTCGCG CTGCGCGCTGCGGGGCTTCCGGCCGATCACGACCGCTTGGTCAAGGCGGGCGAGTGGCTG TTGGACCGGCAGATCACGGTTCCGGGCGACTGGGCGGTGAAGCGCCCGAACCTCAAGCCG GGCGGGTTCGCGTTCCAGTTCGACAACGTGTACTACCCGGACGTGGACGACACGGCCGTC GTGGTGTGGGCGCTCAACACCCTGCGCTTGCCGGACGAGCGCCGCAGGCGGGACGCCATG ACGAAGGGATTCCGCTGGATTGTCGGCATGCAGAGCTCGAACGGCGGTTGGGGCGCCTAC GACGTCGACAACACGAGCGATCTCCCGAACCACATCCCGTTCTGCGACTTCGGCGAAGTG ACCGATCCGCCGTCAGAGGACGTCACCGCCCACGTGCTCGAGTGTTTCGGCAGCTTCGGG TACGATGACGCCTGGAAGGTCATCCGGCGCGCGGTGGAATATCTCAAGCGGGAGCAGAAG CCGGACGGCAGCTGGTTCGGTCGTTGGGGCGTCAATTACCTCTACGGCACGGGCGCGGTG GTGTCGGCGCTGAAGGCGGTCGGGATCGACACGCGCGAGCCGTACATTCAAAAGGCGCTC GACTGGGTCGAGCAGCATCAGAACCCGGACGGCGGCTGGGGCGAGGACTGCCGCTCGTAC GAGGATCCGGCGTACGCGGGTAAGGGCGCGAGCACCCCGTCGCAGACGGCCTGGGCGCTG ATGGCGCTCATCGCGGGCGGCAGGGCGGAGTCCGAGGCCGCGCGCCGCGGCGTGCAATAC CTCGTGGAGACGCAGCGCCCGGACGGCGGCTGGGATGAGCCGTACTACACCGGCACGGCT TCCCCAGGGGATTTCTACCTCGGCTACACCATGTACCGCCACGTGTTTCCGACGCTCGCG CTCGGCCGCTACAAGCAAGCCATCGAGCGCAGGTGA PF00432 Prenyltrans function catalytic activity function lyase activity process physiological process process metabolism "
drug:(4-ETHYLPHENYL)SULFAMIC ACID	" experimental This compound belongs to the sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. Sulfanilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Sulfanilides Phenethylamines Organic Sulfites Organic Sulfuric Acids and Derivatives Polyamines organic sulfite sulfuric acid derivative polyamine amine organonitrogen compound logP 0.59 ALOGPS logS -2.2 ALOGPS Water Solubility 1.30e+00 g/l ALOGPS logP 1.42 ChemAxon IUPAC Name N-(4-ethylphenyl)sulfamic acid ChemAxon Traditional IUPAC Name N-(4-ethylphenyl)sulfamic acid ChemAxon Molecular Weight 201.243 ChemAxon Monoisotopic Weight 201.045963913 ChemAxon SMILES CCC1=CC=C(NS(O)(=O)=O)C=C1 ChemAxon Molecular Formula C8H11NO3S ChemAxon InChI InChI=1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12) ChemAxon InChIKey InChIKey=HXARYYGNSVTEFC-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 66.4 ChemAxon Refractivity 49.62 ChemAxon Polarizability 19.85 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) -0.95 ChemAxon pKa (strongest basic) -9.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 7826924 PDB UA5 BE0003769 Receptor-type tyrosine-protein phosphatase beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Receptor-type tyrosine-protein phosphatase beta Involved in protein binding Protein tyrosine phosphate + H(2)O = protein tyrosine + phosphate PTPRB 12q15-q21 Membrane 1622-1642 7.72 224266.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9665 GeneCards PTPRB GenBank Gene Database X54131 GenBank Protein Database 35788 UniProtKB P23467 UniProt Accession PTPRB_HUMAN Protein-tyrosine phosphatase beta R-PTP-beta >Receptor-type tyrosine-protein phosphatase beta MLSHGAGLALWITLSLLQTGLAEPERCNFTLAESKASSHSVSIQWRILGSPCNFSLIYSS DTLGAALCPTFRIDNTTYGCNLQDLQAGTIYNFKIISLDEERTVVLQTDPLPPARFGVSK EKTTSTGLHVWWTPSSGKVTSYEVQLFDENNQKIQGVQIQESTSWNEYTFFNLTAGSKYN IAITAVSGGKRSFSVYTNGSTVPSPVKDIGISTKANSLLISWSHGSGNVERYRLMLMDKG ILVHGGVVDKHATSYAFHGLSPGYLYNLTVMTEAAGLQNYRWKLVRTAPMEVSNLKVTND GSLTSLKVKWQRPPGNVDSYNITLSHKGTIKESRVLAPWITETHFKELVPGRLYQVTVSC VSGELSAQKMAVGRTFPDKVANLEANNNGRMRSLVVSWSPPAGDWEQYRILLFNDSVVLL NITVGKEETQYVMDDTGLVPGRQYEVEVIVESGNLKNSERCQGRTVPLAVLQLRVKHANE TSLSIMWQTPVAEWEKYIISLADRDLLLIHKSLSKDAKEFTFTDLVPGRKYMATVTSISG DLKNSSSVKGRTVPAQVTDLHVANQGMTSSLFTNWTQAQGDVEFYQVLLIHENVVIKNES ISSETSRYSFHSLKSGSLYSVVVTTVSGGISSRQVVVEGRTVPSSVSGVTVNNSGRNDYL SVSWLVAPGDVDNYEVTLSHDGKVVQSLVIAKSVRECSFSSLTPGRLYTVTITTRSGKYE NHSFSQERTVPDKVQGVSVSNSARSDYLRVSWVHATGDFDHYEVTIKNKNNFIQTKSIPK SENECVFVQLVPGRLYSVTVTTKSGQYEANEQGNGRTIPEPVKDLTLRNRSTEDLHVTWS GANGDVDQYEIQLLFNDMKVFPPFHLVNTATEYRFTSLTPGRQYKILVLTISGDVQQSAF IEGFTVPSAVKNIHISPNGATDSLTVNWTPGGGDVDSYTVSAFRHSQKVDSQTIPKHVFE HTFHRLEAGEQYQIMIASVSGSLKNQINVVGRTVPASVQGVIADNAYSSYSLIVSWQKAA GVAERYDILLLTENGILLRNTSEPATTKQHKFEDLTPGKKYKIQILTVSGGLFSKEAQTE GRTVPAAVTDLRITENSTRHLSFRWTASEGELSWYNIFLYNPDGNLQERAQVDPLVQSFS FQNLLQGRMYKMVIVTHSGELSNESFIFGRTVPASVSHLRGSNRNTTDSLWFNWSPASGD FDFYELILYNPNGTKKENWKDKDLTEWRFQGLVPGRKYVLWVVTHSGDLSNKVTAESRTA PSPPSLMSFADIANTSLAITWKGPPDWTDYNDFELQWLPRDALTVFNPYNNRKSEGRIVY GLRPGRSYQFNVKTVSGDSWKTYSKPIFGSVRTKPDKIQNLHCRPQNSTAIACSWIPPDS DFDGYSIECRKMDTQEVEFSRKLEKEKSLLNIMMLVPHKRYLVSIKVQSAGMTSEVVEDS TITMIDRPPPPPPHIRVNEKDVLISKSSINFTVNCSWFSDTNGAVKYFTVVVREADGSDE LKPEQQHPLPSYLEYRHNASIRVYQTNYFASKCAENPNSNSKSFNIKLGAEMESLGGKRD PTQQKFCDGPLKPHTAYRISIRAFTQLFDEDLKEFTKPLYSDTFFSLPITTESEPLFGAI EGVSAGLFLIGMLVAVVALLICRQKVSHGRERPSARLSIRRDRPLSVHLNLGQKGNRKTS CPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYD ATRVKLSNVDDDPCSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVM VTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEEQLDAHRLI RHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRI LQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRARKLRSEQENPLFPI YENVNPEYHRDPVYSRH >5994 bp ATGCTGAGCCATGGAGCCGGGTTGGCCTTGTGGATCACACTGAGCCTGCTGCAGACTGGA CTGGCGGAGCCAGAGAGATGTAACTTCACCCTGGCGGAGTCCAAGGCCTCCAGCCATTCT GTGTCTATCCAGTGGAGAATTTTGGGCTCACCCTGTAACTTTAGCCTCATCTATAGCAGT GACACCCTGGGGGCCGCGTTGTGCCCTACCTTTCGGATAGACAACACCACATACGGATGT AACCTTCAAGATTTACAAGCAGGAACCATCTATAACTTCAAGATTATTTCTCTGGATGAA GAGAGAACTGTGGTCTTGCAAACAGATCCTTTACCTCCTGCTAGGTTTGGAGTCAGTAAA GAGAAGACGACTTCAACCGGCTTGCATGTTTGGTGGACTCCTTCTTCCGGAAAAGTCACC TCATATGAGGTGCAATTATTTGATGAAAATAACCAAAAGATACAGGGGGTTCAAATTCAA GAAAGTACTTCATGGAATGAATACACTTTTTTCAATCTCACTGCTGGTAGTAAATACAAT ATTGCCATCACAGCTGTTTCTGGAGGAAAACGTTCTTTTTCAGTTTATACCAATGGATCA ACAGTGCCATCTCCAGTGAAAGATATTGGTATTTCCACAAAAGCCAATTCTCTCCTGATT TCCTGGTCCCATGGTTCTGGGAATGTGGAACGATACCGGCTGATGCTAATGGATAAAGGG ATCCTAGTTCATGGCGGTGTTGTGGACAAACATGCTACTTCCTATGCTTTTCACGGGCTG TCCCCTGGCTACCTCTACAACCTCACTGTTATGACTGAGGCTGCAGGGCTGCAAAACTAC AGGTGGAAACTAGTCAGGACAGCCCCCATGGAAGTCTCAAATCTGAAGGTGACAAATGAT GGCAGTTTGACCTCTCTAAAAGTCAAATGGCAAAGACCTCCTGGAAATGTGGATTCTTAC AATATCACCCTGTCTCACAAAGGGACCATCAAGGAATCCAGAGTATTAGCACCTTGGATT ACTGAAACTCACTTTAAAGAGTTAGTCCCCGGTCGACTTTATCAAGTTACTGTCAGCTGT GTCTCTGGTGAACTGTCTGCTCAGAAGATGGCAGTGGGCAGAACATTTCCAGACAAAGTT GCAAACCTGGAGGCAAACAATAATGGCAGGATGAGGTCTCTTGTAGTGAGCTGGTCGCCC CCTGCTGGAGACTGGGAGCAGTATCGGATCCTACTCTTCAATGATTCTGTGGTGCTGCTC AACATCACTGTGGGAAAGGAAGAAACACAGTATGTCATGGATGACACGGGGCTCGTACCG GGAAGACAGTATGAGGTGGAAGTCATTGTTGAGAGTGGAAATTTGAAGAATTCTGAGCGT TGCCAAGGCAGGACAGTCCCCCTGGCTGTCCTCCAGCTTCGTGTCAAACATGCCAATGAA ACCTCACTGAGTATCATGTGGCAGACCCCTGTAGCAGAATGGGAGAAATACATCATTTCC CTAGCTGACAGAGACCTCTTACTGATCCACAAGTCACTCTCCAAAGATGCCAAAGAATTC ACTTTTACTGACCTGGTGCCTGGACGAAAATACATGGCTACAGTCACCAGTATTAGTGGA GACTTAAAAAATTCCTCTTCAGTAAAAGGAAGAACAGTGCCTGCCCAAGTGACTGACTTG CATGTGGCCAACCAAGGAATGACCAGTAGTCTGTTTACTAACTGGACCCAGGCACAAGGA GACGTAGAATTTTACCAAGTCTTACTGATCCATGAAAATGTGGTCATTAAAAATGAAAGC ATCTCCAGTGAGACCAGCAGATACAGCTTCCACTCTCTCAAGTCCGGCAGCCTGTACTCC GTGGTGGTAACAACAGTGAGTGGAGGGATCTCTTCCCGACAAGTGGTTGTGGAGGGAAGA ACAGTCCCTTCCAGTGTGAGTGGAGTAACGGTGAACAATTCCGGTCGTAATGACTACCTC AGCGTTTCCTGGCTCGTGGCGCCCGGAGATGTGGATAACTATGAGGTAACATTGTCTCAT GACGGCAAGGTGGTTCAGTCCCTTGTCATTGCCAAGTCTGTCAGAGAATGTTCCTTCAGC TCCCTCACCCCAGGCCGCCTCTACACCGTGACCATAACTACAAGGAGTGGCAAGTATGAA AATCACTCCTTCAGCCAAGAGCGGACAGTGCCTGACAAAGTCCAGGGAGTCAGTGTTAGC AACTCAGCCAGGAGTGACTATTTAAGGGTATCCTGGGTGCATGCCACTGGAGACTTTGAT CACTATGAAGTCACCATTAAAAACAAAAACAACTTCATTCAAACTAAAAGCATTCCCAAG TCAGAAAACGAATGTGTATTTGTTCAGCTAGTCCCTGGACGGTTGTACAGTGTCACTGTT ACTACAAAAAGTGGACAATATGAAGCCAATGAACAAGGGAATGGGAGAACAATTCCAGAG CCTGTTAAGGATCTAACATTGCGCAACAGGAGCACTGAGGACTTGCATGTGACTTGGTCA GGAGCTAATGGGGATGTCGACCAATATGAGATCCAGCTGCTCTTCAATGACATGAAAGTA TTTCCTCCTTTTCACCTTGTAAATACCGCAACCGAGTATCGATTTACTTCCCTAACACCA GGCCGCCAATACAAAATTCTTGTCTTGACGATTAGCGGGGATGTACAGCAGTCAGCCTTC ATTGAGGGCTTCACAGTTCCTAGTGCTGTCAAAAATATTCACATTTCTCCCAATGGAGCA ACAGATAGCCTGACGGTGAACTGGACTCCTGGTGGGGGAGACGTTGATTCCTACACGGTG TCGGCATTCAGGCACAGTCAAAAGGTTGACTCTCAGACTATTCCCAAGCACGTCTTTGAG CACACGTTCCACAGACTGGAGGCCGGGGAGCAGTACCAGATCATGATTGCCTCAGTCAGC GGGTCCCTGAAGAATCAGATAAATGTGGTTGGGCGGACAGTTCCAGCATCTGTCCAAGGA GTAATTGCAGACAATGCATACAGCAGTTATTCCTTAATAGTAAGTTGGCAAAAAGCTGCT GGTGTGGCAGAAAGATATGATATCCTGCTTCTAACTGAAAATGGAATCCTTCTGCGCAAC ACATCAGAGCCAGCCACCACTAAGCAACACAAATTTGAAGATCTAACACCAGGCAAGAAA TACAAGATACAGATCCTAACTGTCAGTGGAGGCCTCTTTAGCAAGGAAGCCCAGACTGAA GGCCGAACAGTCCCAGCAGCTGTCACCGACCTGAGGATCACAGAGAACTCCACCAGGCAC CTGTCCTTCCGCTGGACCGCCTCAGAGGGGGAGCTCAGCTGGTACAACATCTTTTTGTAC AACCCAGATGGGAATCTCCAGGAGAGAGCTCAAGTTGACCCACTAGTCCAGAGCTTCTCT TTCCAGAACTTGCTACAAGGCAGAATGTACAAGATGGTGATTGTAACTCACAGTGGGGAG CTGTCTAATGAGTCTTTCATATTTGGTAGAACAGTCCCAGCCTCTGTGAGTCATCTCAGG GGGTCCAATCGGAACACGACAGACAGCCTTTGGTTCAACTGGAGTCCAGCCTCTGGGGAC TTTGACTTTTATGAGCTGATTCTCTATAATCCCAATGGCACAAAGAAGGAAAACTGGAAA GACAAGGACCTGACGGAGTGGCGGTTTCAAGGCCTTGTTCCTGGAAGGAAGTACGTGCTG TGGGTGGTAACTCACAGTGGAGATCTCAGCAATAAAGTCACAGCGGAGAGCAGAACAGCT CCAAGTCCTCCCAGTCTTATGTCATTTGCTGACATTGCAAACACATCCTTGGCCATCACG TGGAAAGGGCCCCCAGACTGGACAGACTACAACGACTTTGAGCTGCAGTGGTTGCCCAGA GATGCACTTACTGTCTTCAACCCCTACAACAACAGAAAATCAGAAGGACGCATTGTGTAT GGTCTTCGTCCAGGGAGATCCTATCAATTCAACGTCAAGACTGTCAGTGGTGATTCCTGG AAAACTTACAGCAAACCAATTTTTGGATCTGTGAGGACAAAGCCTGACAAGATACAAAAC CTGCATTGCCGGCCTCAGAACTCCACGGCCATTGCCTGTTCTTGGATCCCTCCTGATTCT GACTTTGATGGTTATAGTATTGAATGCCGGAAAATGGACACCCAAGAAGTTGAGTTTTCC AGAAAGCTGGAGAAAGAAAAATCTCTGCTCAACATCATGATGCTAGTGCCCCATAAGAGG TACCTGGTGTCCATCAAAGTGCAGTCGGCCGGCATGACCAGCGAGGTGGTTGAAGACAGC ACTATCACAATGATAGACCGCCCCCCTCCTCCACCCCCACACATTCGTGTGAATGAAAAG GATGTGCTAATTAGCAAGTCTTCCATCAACTTTACTGTCAACTGCAGCTGGTTCAGCGAC ACCAATGGAGCTGTGAAATACTTCACAGTGGTGGTGAGAGAGGCTGATGGCAGTGATGAG CTGAAGCCAGAACAGCAGCACCCTCTCCCTTCCTACCTGGAGTACAGGCACAATGCCTCC ATTCGGGTGTATCAGACTAATTATTTTGCCAGCAAATGTGCCGAAAATCCTAACAGCAAC TCCAAGAGTTTTAACATTAAGCTTGGAGCAGAGATGGAGAGCTTAGGTGGAAAACGCGAT CCCACTCAGCAAAAATTCTGTGATGGACCACTGAAGCCACACACTGCCTACAGAATCAGC ATTCGAGCTTTTACACAGCTCTTTGATGAGGACCTGAAGGAATTCACAAAGCCACTCTAT TCAGACACATTTTTTTCTTTACCCATCACTACTGAATCAGAGCCCTTGTTTGGAGCTATT GAAGGTGTGAGTGCTGGTCTGTTTTTAATTGGCATGCTAGTGGCTGTTGTTGCCTTATTG ATCTGCAGACAGAAAGTGAGCCATGGTCGAGAAAGACCCTCTGCCCGTCTGAGCATTCGT AGGGATCGACCATTATCTGTCCACTTAAACCTGGGCCAGAAAGGTAACCGGAAAACTTCT TGTCCAATAAAAATAAATCAGTTTGAAGGGCATTTCATGAAGCTACAGGCTGACTCCAAC TACCTTCTATCCAAGGAATACGAGGAGTTAAAAGACGTGGGCCGAAACCAGTCATGTGAC ATTGCACTCTTGCCGGAGAATAGAGGGAAAAATCGATACAACAATATATTGCCCTATGAT GCCACGCGAGTGAAGCTCTCCAATGTAGATGATGATCCTTGCTCTGACTACATCAATGCC AGCTACATCCCTGGCAACAACTTCAGAAGAGAATACATTGTCACTCAGGGACCGCTTCCT GGCACCAAGGATGACTTCTGGAAAATGGTGTGGGAACAAAACGTTCACAACATCGTCATG GTGACCCAGTGTGTTGAGAAGGGCCGAGTAAAGTGTGACCATTACTGGCCAGCGGACCAG GATTCCCTCTACTATGGGGACCTCATCCTGCAGATGCTCTCAGAGTCCGTCCTGCCTGAG TGGACCATCCGGGAGTTTAAGATATGCGGTGAGGAACAGCTTGATGCACACAGACTCATC CGCCACTTTCACTATACGGTGTGGCCAGACCATGGAGTCCCAGAAACCACCCAGTCTCTG ATCCAGTTTGTGAGAACTGTCAGGGACTACATCAACAGAAGCCCGGGTGCTGGGCCCACT GTGGTGCACTGCAGTGCTGGTGTGGGTAGGACTGGAACCTTTATTGCATTGGACCGAATC CTCCAGCAGTTAGACTCCAAAGACTCTGTGGACATTTATGGAGCAGTGCACGACCTAAGA CTTCACAGGGTTCACATGGTCCAGACTGAGTGTCAGTATGTCTACCTACATCAGTGTGTA AGAGATGTCCTCAGAGCAAGAAAGCTACGGAGTGAACAAGAAAACCCCTTGTTTCCAATC TATGAAAATGTGAATCCAGAGTATCACAGAGATCCAGTCTATTCAAGGCATTGA PF00041 fn3 PF00102 Y_phosphatase function hydrolase activity function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification process physiological process "
drug:(4-Hydroxymaltosephenyl)Glycine	" experimental This compound belongs to the dihexoses. These are disaccharides containing two hexose carbohydrates. Dihexoses Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Disaccharides Glycoamino Acids and Derivatives O-glycosyl Compounds Phenylacetic Acid Derivatives Alpha Amino Acids and Derivatives Phenol Ethers Alkyl Aryl Ethers Oxanes Secondary Alcohols 1,2-Diols Enolates Carboxylic Acids Acetals Primary Alcohols Polyamines Monoalkylamines glyco amino acid o-glycosyl compound glycosyl compound alpha-amino acid or derivative phenylacetate phenol ether alkyl aryl ether oxane benzene polyol 1,2-diol secondary alcohol acetal primary alcohol polyamine enolate carboxylic acid derivative carboxylic acid ether primary aliphatic amine primary amine amine alcohol organonitrogen compound logP -2.5 ALOGPS logS -1.2 ALOGPS Water Solubility 3.17e+01 g/l ALOGPS logP -5.8 ChemAxon IUPAC Name (2S)-2-amino-2-(4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)acetic acid ChemAxon Traditional IUPAC Name (S)-amino(4-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)acetic acid ChemAxon Molecular Weight 491.4432 ChemAxon Monoisotopic Weight 491.163890019 ChemAxon SMILES N[C@H](C(O)=O)C1=CC=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C1 ChemAxon Molecular Formula C20H29NO13 ChemAxon InChI InChI=1S/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/t9-,10-,11-,12-,13-,14+,15+,16-,17+,19+,20-/m0/s1 ChemAxon InChIKey InChIKey=PHPOPZGUOBMSPZ-WCPLMUQYSA-N ChemAxon Polar Surface Area (PSA) 241.85 ChemAxon Refractivity 106.9 ChemAxon Polarizability 46.49 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 14 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 1.38 ChemAxon pKa (strongest basic) 8.83 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936451 PubChem Substance 46508540 ChemSpider 2602077 PDB SHP "
drug:(4-fluorophenyl)(pyridin-4-yl)methanone	" experimental This compound belongs to the pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof. Pyridinecarboxylic Acids and Derivatives Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Pyridinecarboxylic Acids and Derivatives Acetophenones Benzoyl Derivatives Fluorobenzenes Aryl Fluorides Ketones Enolates Polyamines Organofluorides benzoyl fluorobenzene aryl fluoride benzene aryl halide ketone enolate polyamine organohalogen carbonyl group organofluoride organonitrogen compound logP 2 ALOGPS logS -2.6 ALOGPS Water Solubility 5.47e-01 g/l ALOGPS logP 2.36 ChemAxon IUPAC Name 4-[(4-fluorophenyl)carbonyl]pyridine ChemAxon Traditional IUPAC Name 4-[(4-fluorophenyl)carbonyl]pyridine ChemAxon Molecular Weight 201.1964 ChemAxon Monoisotopic Weight 201.058992088 ChemAxon SMILES FC1=CC=C(C=C1)C(=O)C1=CC=NC=C1 ChemAxon Molecular Formula C12H8FNO ChemAxon InChI InChI=1S/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H ChemAxon InChIKey InChIKey=WTRWBYGUMQEFFI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 29.96 ChemAxon Refractivity 54.69 ChemAxon Polarizability 19.56 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 3.18 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 7023019 PubChem Substance 99443388 ChemSpider 5385890 PDB 22F BE0001680 Leukotriene A-4 hydrolase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Leukotriene A-4 hydrolase Amino acid transport and metabolism Hydrolyzes an epoxide moiety of leukotriene A4 (LTA-4) to form leukotriene B4 (LTB-4). The enzyme also has some peptidase activity LTA4H 12q22 Cytoplasm None 6.1 69286.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6710 GenAtlas LTA4H GeneCards LTA4H GenBank Gene Database U27293 GenBank Protein Database 976396 UniProtKB P09960 UniProt Accession LKHA4_HUMAN EC 3.3.2.6 Leukotriene A(4) hydrolase LTA-4 hydrolase >Leukotriene A-4 hydrolase MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDL TIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLT PEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETP DPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETES MLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISH SWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGET HPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSI TTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAK EDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWL RLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVT AMLVGKDLKVD >1836 bp ATGCCCGAGATAGTGGATACCTGTTCGTTGGCCTCTCCGGCTTCCGTCTGCCGGACCAAG CACCTGCACCTGCGCTGCAGCGTCGACTTTACTCGCCGGACGCTGACCGGGACTGCTGCT CTCACGGTCCAGTCTCAGGAGGACAATCTGCGCAGCCTGGTTTTGGATACAAAGGACCTT ACAATAGAAAAAGTAGTGATCAATGGACAAGAAGTCAAATATGCTCTTGGAGAAAGACAA AGTTACAAGGGATCGCCAATGGAAATCTCTCTTCCTATCGCTTTGAGCAAAAATCAAGAA ATTGTTATAGAAATTTCTTTTGAGACCTCTCCAAAATCTTCTGCTCTCCAGTGGCTCACT CCTGAACAGACTTCTGGGAAGGAACACCCATATCTCTTTAGTCAGTGCCAGGCCATCCAC TGCAGAGCAATCCTTCCTTGTCAGGACACTCCTTCTGTGAAATTAACCTATACTGCAGAG GTGTCTGTCCCTAAAGAACTGGTGGCACTTATGAGTGCTATTCGTGATGGAGAAACACCT GACCCAGAAGACCCAAGCAGGAAAATATACAAATTCATCCAAAAAGTTCCAATACCCTGC TACCTGATTGCTTTAGTTGTTGGAGCTTTAGAAAGCAGGCAAATTGGCCCAAGAACTTTG GTGTGGTCTGAGAAAGAGCAGGTGGAAAAGTCTGCTTATGAGTTTTCTGAGACTGAATCT ATGCTTAAAATAGCAGAAGATCTGGGAGGACCGTATGTATGGGGACAGTATGACCTATTG GTCCTGCCACCATCCTTCCCTTATGGTGGCATGGAGAATCCTTGCCTTACTTTTGTAACT CCTACTCTACTGGCAGGCGACAAGTCACTCTCCAATGTCATTGCACATGAAATATCTCAT AGCTGGACAGGGAATCTAGTGACCAACAAAACTTGGGATCACTTTTGGTTAAATGAGGGA CATACTGTGTACTTGGAACGCCACATTTGCGGACGATTGTTTGGTGAAAAGTTCAGACAT TTTAATGCTCTGGGAGGATGGGGAGAACTACAGAATTCGGTAAAGACATTTGGGGAGACA CATCCTTTCACCAAACTTGTGGTTGATCTGACAGATATAGACCCTGATGTAGCTTATTCT TCAGTTCCCTATGAGAAGGGCTTTGCTTTACTTTTTTACCTTGAACAACTGCTTGGAGGA CCAGAGATTTTCCTAGGATTCTTAAAAGCTTATGTTGAGAAGTTTTCCTATAAGAGCATA ACTACTGATGACTGGAAGGATTTCCTGTATTCCTATTTTAAAGATAAGGTTGATGTTCTC AATCAAGTTGATTGGAATGCCTGGCTCTACTCTCCTGGACTGCCTCCCATAAAGCCCAAT TATGATATGACTCTGACAAATGCTTGTATTGCCTTAAGTCAAAGATGGATTACTGCCAAA GAAGATGATTTAAATTCATTCAATGCCACAGACCTGAAGGATCTCTCTTCTCATCAATTG AATGAGTTTTTAGCACAGACGCTCCAGAGGGCACCTCTTCCATTGGGGCACATAAAGCGA ATGCAAGAGGTGTACAACTTCAATGCCATTAACAATTCTGAAATACGATTCAGATGGCTG CGGCTCTGCATTCAATCCAAGTGGGAGGACGCAATTCCTTTGGCGCTAAAGATGGCAACT GAACAAGGAAGAATGAAGTTTACCCGGCCCTTATTCAAGGATCTTGCTGCCTTTGACAAA TCCCATGATCAAGCTGTCCGAACCTACCAAGAGCACAAAGCAAGCATGCATCCCGTGACT GCAATGCTGGTGGGGAAAGACTTAAAAGTGGATTAA PF01433 Peptidase_M1 PF09127 Leuk-A4-hydro_C function membrane alanyl aminopeptidase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function binding function peptidase activity function catalytic activity function metallopeptidase activity function hydrolase activity function metalloexopeptidase activity process macromolecule metabolism process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism "
drug:(4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester	" experimental This compound belongs to the aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Aminobenzenesulfonamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzenesulfonamides Thiophenes Thiocarbamic Acid Esters Sulfonyls Sulfonamides Organic Thiocarbonic Acid Derivatives Polyamines Ethers sulfonyl sulfonamide thiophene sulfonic acid derivative thiocarbamic acid ester thiocarbonic acid derivative thiocarbamic acid derivative ether polyamine amine organonitrogen compound logP 3.22 ALOGPS logS -4.8 ALOGPS Water Solubility 5.12e-03 g/l ALOGPS logP 3.12 ChemAxon IUPAC Name N-(4-sulfamoylphenyl)[2-(thiophen-3-yl)ethoxy]carbothioamide ChemAxon Traditional IUPAC Name N-(4-sulfamoylphenyl)[2-(thiophen-3-yl)ethoxy]carbothioamide ChemAxon Molecular Weight 342.457 ChemAxon Monoisotopic Weight 342.016654394 ChemAxon SMILES NS(=O)(=O)C1=CC=C(NC(=S)OCCC2=CSC=C2)C=C1 ChemAxon Molecular Formula C13H14N2O3S3 ChemAxon InChI InChI=1S/C13H14N2O3S3/c14-21(16,17)12-3-1-11(2-4-12)15-13(19)18-7-5-10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,15,19)(H2,14,16,17) ChemAxon InChIKey InChIKey=NXMUSVRWCFYOTJ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 81.42 ChemAxon Refractivity 89.17 ChemAxon Polarizability 34.36 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.16 ChemAxon pKa (strongest basic) -2.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 17754181 PubChem Substance 46508020 ChemSpider 20119246 PDB SUA BE0000322 Carbonic anhydrase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carbonic anhydrase 2 Inorganic ion transport and metabolism Reversible hydration of carbon dioxide CA2 8q22 Cytoplasm None 7.47 29115.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1373 GenAtlas CA2 GeneCards CA2 GenBank Gene Database M77181 GenBank Protein Database 179780 UniProtKB P00918 UniProt Accession CAH2_HUMAN CA-II Carbonate dehydratase II Carbonic anhydrase C Carbonic anhydrase II EC 4.2.1.1 >Carbonic anhydrase 2 SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILN NGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLV HWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPR GLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMV DNWRPAQPLKNRQIKASFK >783 bp ATGTCCCATCACTGGGGGTACGGCAAACACAACGGACCTGAGCACTGGCATAAGGACTTC CCCATTGCCAAGGGAGAGCGCCAGTCCCCTGTTGACATCGACACTCATACAGCCAAGTAT GACCCTTCCCTGAAGCCCCTGTCTGTTTCCTATGATCAAGCAACTTCCCTGAGGATCCTC AACAATGGTCATGCTTTCAACGTGGAGTTTGATGACTCTCAGGACAAAGCAGTGCTCAAG GGAGGACCCCTGGATGGCACTTACAGATTGATTCAGTTTCACTTTCACTGGGGTTCACTT GATGGACAAGGTTCAGAGCATACTGTGGATAAAAAGAAATATGCTGCAGAACTTCACTTG GTTCACTGGAACACCAAATATGGGGATTTTGGGAAAGCTGTGCAGCAACCTGATGGACTG GCCGTTCTAGGTATTTTTTTGAAGGTTGGCAGCGCTAAACCGGGCCTTCAGAAAGTTGTT GATGTGCTGGATTCCATTAAAACAAAGGGCAAGAGTGCTGACTTCACTAACTTCGATCCT CGTGGCCTCCTTCCTGAATCCTTGGATTACTGGACCTACCCAGGCTCACTGACCACCCCT CCTCTTCTGGAATGTGTGACCTGGATTGTGCTCAAGGAACCCATCAGCGTCAGCAGCGAG CAGGTGTTGAAATTCCGTAAACTTAACTTCAATGGGGAGGGTGAACCCGAAGAACTGATG GTGGACAACTGGCGCCCAGCTCAGCCACTGAAGAACAGGCAAATCAAAGCTTCCTTCAAA TAA PF00194 Carb_anhydrase function carbon-oxygen lyase activity function binding function hydro-lyase activity function carbonate dehydratase activity function catalytic activity function lyase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding process physiological process process one-carbon compound metabolism process metabolism process cellular metabolism "
drug:(4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Esters Amphetamines and Derivatives Fatty Acid Esters Dicarboxylic Acids and Derivatives Carbamic Acids and Derivatives Carboxylic Acid Esters Seleninic Acids and Derivatives Enolates Ethers Polyamines Selenoxides amphetamine or derivative fatty acid ester dicarboxylic acid derivative benzene seleninic acid or derivative carboxylic acid ester carbamic acid derivative polyamine enolate ether selenoxide group organoselenium compound amine organonitrogen compound logP 1.48 ALOGPS logS -4.1 ALOGPS Water Solubility 3.56e-02 g/l ALOGPS logP 1.25 ChemAxon IUPAC Name {4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]phenyl}methaneseleninic acid ChemAxon Traditional IUPAC Name {4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl]phenyl}methaneseleninic acid ChemAxon Molecular Weight 404.32 ChemAxon Monoisotopic Weight 405.069059301 ChemAxon SMILES [H][C@@](CC1=CC=C(C[Se](O)=O)C=C1)(NC(=O)OC(C)(C)C)C(=O)OC ChemAxon Molecular Formula C16H23NO6Se ChemAxon InChI InChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1 ChemAxon InChIKey InChIKey=CEUSGDKNGCAEAX-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 101.93 ChemAxon Refractivity 96.3 ChemAxon Polarizability 36.33 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 12.59 ChemAxon pKa (strongest basic) -7.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PDB ZYZ BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process protein modification process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification "
drug:(4-{2-Acetylamino-2-[1-(3-Carbamoyl-4-Cyclohexylmethoxy-Phenyl)-Ethylcarbamoyl}-Ethyl}-2-Phosphono-Phenoxy)-Acetic Acid	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Phenoxyacetic Acid Derivatives Salicylamides Phenylpropylamines Amphetamines and Derivatives Benzamides Benzoyl Derivatives Phenol Ethers Alkyl Aryl Ethers Organic Phosphonic Acids Secondary Carboxylic Acid Amides Organic Phosphines and Derivatives Primary Carboxylic Acid Amides Enolates Polyamines Carboxylic Acids phenoxyacetate amphetamine or derivative salicylamide salicylic acid or derivative phenylpropylamine phenethylamine benzamide benzoyl phenol ether alkyl aryl ether benzene phosphonic acid phosphonic acid derivative phosphine secondary carboxylic acid amide carboxamide group primary carboxylic acid amide ether polyamine enolate carboxylic acid amine organonitrogen compound logP 1.63 ALOGPS logS -5.6 ALOGPS Water Solubility 1.45e-03 g/l ALOGPS logP 0.57 ChemAxon IUPAC Name 2-{4-[(2R)-2-{[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxy}acetic acid ChemAxon Traditional IUPAC Name 4-[(2R)-2-{[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid ChemAxon Molecular Weight 619.5999 ChemAxon Monoisotopic Weight 619.229480963 ChemAxon SMILES C[C@H](NC(=O)[C@@H](CC1=CC=C(OCC(O)=O)C(=C1)P(O)(O)=O)NC(C)=O)C1=CC=C(OCC2CCCCC2)C(=C1)C(N)=O ChemAxon Molecular Formula C29H38N3O10P ChemAxon InChI InChI=1S/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23+/m0/s1 ChemAxon InChIKey InChIKey=FXUGQWABROMTDA-GAJHUEQPSA-N ChemAxon Polar Surface Area (PSA) 214.58 ChemAxon Refractivity 155.33 ChemAxon Polarizability 62.57 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 1.6 ChemAxon pKa (strongest basic) -1.2 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936859 PubChem Substance 46509016 PDB CC0 BE0000842 Tyrosine-protein kinase Lck Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Tyrosine-protein kinase Lck Involved in protein kinase activity Tyrosine kinase that plays an essential role for the selection and maturation of developing T-cell in the thymus and in mature T-cell function. Is constitutively associated with the cytoplasmic portions of the CD4 and CD8 surface receptors and plays a key role in T-cell antigen receptor(TCR)-linked signal transduction pathways. Association of the TCR with a peptide antigen-bound MHC complex facilitates the interaction of CD4 and CD8 with MHC class II and class I molecules, respectively, and thereby recruits the associated LCK to the vicinity of the TCR/CD3 complex. LCK then phosphorylates tyrosines residues within the immunoreceptor tyrosines-based activation motifs (ITAMs) in the cytoplasmic tails of the TCRgamma chains and CD3 subunits, initiating the TCR/CD3 signaling pathway. In addition, contributes to signaling by other receptor molecules. Associates directly with the cytoplasmic tail of CD2, and upon engagement of the CD2 molecule, LCK undergoes hyperphosphorylation and activation. Also plays a role in the IL2 receptor-linked signaling pathway that controls T-cell proliferative response. Binding of IL2 to its receptor results in increased activity of LCK. Is expressed at all stages of thymocyte development and is required for the regulation of maturation events that are governed by both pre-TCR and mature alpha beta TCR LCK 1p34.3 Cytoplasm. Cell membrane; lipid-anchor; cytoplasmic side. Present in lipid rafts in an unactive form None 5.03 57870.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6524 GenAtlas LCK GeneCards LCK GenBank Gene Database X05027 GenBank Protein Database 36808 UniProtKB P06239 UniProt Accession LCK_HUMAN EC 2.7.10.2 LSK Lymphocyte cell-specific protein-tyrosine kinase p56-LCK T cell- specific protein-tyrosine kinase >Proto-oncogene tyrosine-protein kinase LCK GCGCSSHPEDDWMENIDVCENCHYPIVPLDGKGTLLIRNGSEVRDPLVTYEGSNPPASPL QDNLVIALHSYEPSHDGDLGFEKGEQLRILEQSGEWWKAQSLTTGQEGFIPFNFVAKANS LEPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHY KIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQTQKPQKPWWEDEWEVP RETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLV RLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYI HRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKS DVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERP EDRPTFDYLRSVLEDFFTATEGQYQPQP >1524 bp ATGGGCTGTGGCTGCAGCTCACACCCGGAAGATGACTGGATGGAAAACATCGATGTGTGT GAGAACTGCCATTATCCCATAGTCCCACTGGATGGCAAGGGCACGCTGCTCATCCGAAAT GGCTCTGAGGTGCGGGACCCACTGGTTACCTACGAAGGCTCCAATCCGCCGGCTTCCCCA CTGCAAGACAACCTGGTTATCGCTCTGCACAGCTATGAGCCCTCTCACGACGGAGATCTG GGCTTTGAGAAGGGGGAACAGCTCCGCATCCTGGAGCAGAGCGGCGAGTGGTGGAAGGCG CAGTCCCTGACCACGGGCCAGGAAGGCTTCATCCCCTTCAATTTTGTGGCCAAAGCGAAC AGCCTGGAGCCCGAACCCTGGTTCTTCAAGAACCTGAGCCGCAAGGACGCGGAGCGGCAG CTCCTGGCGCCCGGGAACACTCACGGCTCCTTCCTCATCCGGGAGAGCGAGAGCACCGCG GGATCGTTTTCACTGTCGGTCCGGGACTTCGACCAGAACCAGGGAGAGGTGGTGAAACAT TACAAGATCCGTAATCTGGACAACGGTGGCTTCTACATCTCCCCTCGAATCACTTTTCCC GGCCTGCATGAACTGGCCTCCGCCATTACACCAATCGCTTCAGATGGGCTGTGCACACGG TTGAGCCGCCCCTGCCAGACCCAGAAGCCCCAGAAGCCGTGGTGGGAGGACGAGTGGGAG GTTCCCAGGGAGACGCTGAAGCTGGTGGAGCGGCTGGGGGCTGGACAGTTCGGGAGGTGT GGATGGGGTACTACAACGGGCACAACGAAGGTGGCGGTGAAGAGCCTGAAGCAGGGCAGC ATGTCCGCCGGACGCCTTCCTGCCGAGGCCAACCTCATGAAGCAGCTGCAACACCAGCGG CTGGTTCGGCTCTACGCTGTGGTCACCCAGGAGCCCATCTACATCATCACTGAATACATG GAGAATGGGAGTCTAGTGGATTTTCTCAAGACCCCTTCAGGCATCAAGTTGACCATCAAC AAACTCCTGGACATGGCAGCCCAAATTGCAGAAGGCATGGCATTCATTGAAGAGCGGAAT TATATTCATCGTGACCTTCGGGCTGCCAACATTCTGGTGTCTGACACCCTGAGCTGCAAG ATTGCAGACTTTGGCCTAGCACGCCTCATTGAGGACAACGAGTACACAGCCAGGGAGGGG GCCAAGTTTCCCATTAAGTGGACAGCGCCAGAAGCCATTAACTACGGGACATTCACCATC AAGTCAGATGTGTGGTCTTTTGGGATCCTGCTGACGGAAATTGTCACCCACGGCCGCATC CCTTACCCAGGGATGACCAACCCGGAGGTGATTCAGAACCTGGAGCGAGGCTACCGCATG GTGCGCCCTGACAACTGTCCAGAGGAGCTGTACCAACTCATGAGGCTGTGCTGGAAGGAG CGCCCAGAGGACCGGCCCACCTTTGACTACCTGCGCAGTGTGCTGGAGGACTTCTTCACG GCCACAGAGGGCAGTACAGCCTAG PF07714 Pkinase_Tyr PF00017 SH2 PF00018 SH3_1 function transferase activity, transferring phosphorus-containing groups function kinase activity function nucleotide binding function protein kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function catalytic activity function protein-tyrosine kinase activity function ATP binding process biopolymer modification process protein modification process intracellular signaling cascade process protein amino acid phosphorylation process physiological process process cellular process process cell communication process metabolism process signal transduction process macromolecule metabolism process biopolymer metabolism "
drug:(4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID	" experimental This compound belongs to the gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Gamma Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Sulfanilides Tricarboxylic Acids and Derivatives Fatty Acid Esters Organic Sulfites Organic Sulfuric Acids and Derivatives Carboxylic Acid Esters Carbamic Acids and Derivatives Enolates Polyamines Ethers sulfanilide tricarboxylic acid derivative fatty acid ester benzene organic sulfite sulfuric acid derivative carbamic acid derivative carboxylic acid ester polyamine ether enolate amine organonitrogen compound logP 1.33 ALOGPS logS -4 ALOGPS Water Solubility 4.31e-02 g/l ALOGPS logP 2.24 ChemAxon IUPAC Name N-{4-[2-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid ChemAxon Traditional IUPAC Name N-[4-(2-{2-[(tert-butoxycarbonyl)amino]ethyl}-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl)phenyl]sulfamic acid ChemAxon Molecular Weight 488.552 ChemAxon Monoisotopic Weight 488.182851322 ChemAxon SMILES CCOC(=O)C(CCNC(=O)OC(C)(C)C)(CC1=CC=C(NS(O)(=O)=O)C=C1)C(=O)OCC ChemAxon Molecular Formula C21H32N2O9S ChemAxon InChI InChI=1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29) ChemAxon InChIKey InChIKey=VHLMZWXTBDMYOE-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 157.33 ChemAxon Refractivity 118.78 ChemAxon Polarizability 49.99 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) -1.4 ChemAxon pKa (strongest basic) -6.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 6914660 PubChem Substance 99443539 ChemSpider 5290538 PDB 3UN BE0003769 Receptor-type tyrosine-protein phosphatase beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Receptor-type tyrosine-protein phosphatase beta Involved in protein binding Protein tyrosine phosphate + H(2)O = protein tyrosine + phosphate PTPRB 12q15-q21 Membrane 1622-1642 7.72 224266.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9665 GeneCards PTPRB GenBank Gene Database X54131 GenBank Protein Database 35788 UniProtKB P23467 UniProt Accession PTPRB_HUMAN Protein-tyrosine phosphatase beta R-PTP-beta >Receptor-type tyrosine-protein phosphatase beta MLSHGAGLALWITLSLLQTGLAEPERCNFTLAESKASSHSVSIQWRILGSPCNFSLIYSS DTLGAALCPTFRIDNTTYGCNLQDLQAGTIYNFKIISLDEERTVVLQTDPLPPARFGVSK EKTTSTGLHVWWTPSSGKVTSYEVQLFDENNQKIQGVQIQESTSWNEYTFFNLTAGSKYN IAITAVSGGKRSFSVYTNGSTVPSPVKDIGISTKANSLLISWSHGSGNVERYRLMLMDKG ILVHGGVVDKHATSYAFHGLSPGYLYNLTVMTEAAGLQNYRWKLVRTAPMEVSNLKVTND GSLTSLKVKWQRPPGNVDSYNITLSHKGTIKESRVLAPWITETHFKELVPGRLYQVTVSC VSGELSAQKMAVGRTFPDKVANLEANNNGRMRSLVVSWSPPAGDWEQYRILLFNDSVVLL NITVGKEETQYVMDDTGLVPGRQYEVEVIVESGNLKNSERCQGRTVPLAVLQLRVKHANE TSLSIMWQTPVAEWEKYIISLADRDLLLIHKSLSKDAKEFTFTDLVPGRKYMATVTSISG DLKNSSSVKGRTVPAQVTDLHVANQGMTSSLFTNWTQAQGDVEFYQVLLIHENVVIKNES ISSETSRYSFHSLKSGSLYSVVVTTVSGGISSRQVVVEGRTVPSSVSGVTVNNSGRNDYL SVSWLVAPGDVDNYEVTLSHDGKVVQSLVIAKSVRECSFSSLTPGRLYTVTITTRSGKYE NHSFSQERTVPDKVQGVSVSNSARSDYLRVSWVHATGDFDHYEVTIKNKNNFIQTKSIPK SENECVFVQLVPGRLYSVTVTTKSGQYEANEQGNGRTIPEPVKDLTLRNRSTEDLHVTWS GANGDVDQYEIQLLFNDMKVFPPFHLVNTATEYRFTSLTPGRQYKILVLTISGDVQQSAF IEGFTVPSAVKNIHISPNGATDSLTVNWTPGGGDVDSYTVSAFRHSQKVDSQTIPKHVFE HTFHRLEAGEQYQIMIASVSGSLKNQINVVGRTVPASVQGVIADNAYSSYSLIVSWQKAA GVAERYDILLLTENGILLRNTSEPATTKQHKFEDLTPGKKYKIQILTVSGGLFSKEAQTE GRTVPAAVTDLRITENSTRHLSFRWTASEGELSWYNIFLYNPDGNLQERAQVDPLVQSFS FQNLLQGRMYKMVIVTHSGELSNESFIFGRTVPASVSHLRGSNRNTTDSLWFNWSPASGD FDFYELILYNPNGTKKENWKDKDLTEWRFQGLVPGRKYVLWVVTHSGDLSNKVTAESRTA PSPPSLMSFADIANTSLAITWKGPPDWTDYNDFELQWLPRDALTVFNPYNNRKSEGRIVY GLRPGRSYQFNVKTVSGDSWKTYSKPIFGSVRTKPDKIQNLHCRPQNSTAIACSWIPPDS DFDGYSIECRKMDTQEVEFSRKLEKEKSLLNIMMLVPHKRYLVSIKVQSAGMTSEVVEDS TITMIDRPPPPPPHIRVNEKDVLISKSSINFTVNCSWFSDTNGAVKYFTVVVREADGSDE LKPEQQHPLPSYLEYRHNASIRVYQTNYFASKCAENPNSNSKSFNIKLGAEMESLGGKRD PTQQKFCDGPLKPHTAYRISIRAFTQLFDEDLKEFTKPLYSDTFFSLPITTESEPLFGAI EGVSAGLFLIGMLVAVVALLICRQKVSHGRERPSARLSIRRDRPLSVHLNLGQKGNRKTS CPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYD ATRVKLSNVDDDPCSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVM VTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEEQLDAHRLI RHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRI LQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRARKLRSEQENPLFPI YENVNPEYHRDPVYSRH >5994 bp ATGCTGAGCCATGGAGCCGGGTTGGCCTTGTGGATCACACTGAGCCTGCTGCAGACTGGA CTGGCGGAGCCAGAGAGATGTAACTTCACCCTGGCGGAGTCCAAGGCCTCCAGCCATTCT GTGTCTATCCAGTGGAGAATTTTGGGCTCACCCTGTAACTTTAGCCTCATCTATAGCAGT GACACCCTGGGGGCCGCGTTGTGCCCTACCTTTCGGATAGACAACACCACATACGGATGT AACCTTCAAGATTTACAAGCAGGAACCATCTATAACTTCAAGATTATTTCTCTGGATGAA GAGAGAACTGTGGTCTTGCAAACAGATCCTTTACCTCCTGCTAGGTTTGGAGTCAGTAAA GAGAAGACGACTTCAACCGGCTTGCATGTTTGGTGGACTCCTTCTTCCGGAAAAGTCACC TCATATGAGGTGCAATTATTTGATGAAAATAACCAAAAGATACAGGGGGTTCAAATTCAA GAAAGTACTTCATGGAATGAATACACTTTTTTCAATCTCACTGCTGGTAGTAAATACAAT ATTGCCATCACAGCTGTTTCTGGAGGAAAACGTTCTTTTTCAGTTTATACCAATGGATCA ACAGTGCCATCTCCAGTGAAAGATATTGGTATTTCCACAAAAGCCAATTCTCTCCTGATT TCCTGGTCCCATGGTTCTGGGAATGTGGAACGATACCGGCTGATGCTAATGGATAAAGGG ATCCTAGTTCATGGCGGTGTTGTGGACAAACATGCTACTTCCTATGCTTTTCACGGGCTG TCCCCTGGCTACCTCTACAACCTCACTGTTATGACTGAGGCTGCAGGGCTGCAAAACTAC AGGTGGAAACTAGTCAGGACAGCCCCCATGGAAGTCTCAAATCTGAAGGTGACAAATGAT GGCAGTTTGACCTCTCTAAAAGTCAAATGGCAAAGACCTCCTGGAAATGTGGATTCTTAC AATATCACCCTGTCTCACAAAGGGACCATCAAGGAATCCAGAGTATTAGCACCTTGGATT ACTGAAACTCACTTTAAAGAGTTAGTCCCCGGTCGACTTTATCAAGTTACTGTCAGCTGT GTCTCTGGTGAACTGTCTGCTCAGAAGATGGCAGTGGGCAGAACATTTCCAGACAAAGTT GCAAACCTGGAGGCAAACAATAATGGCAGGATGAGGTCTCTTGTAGTGAGCTGGTCGCCC CCTGCTGGAGACTGGGAGCAGTATCGGATCCTACTCTTCAATGATTCTGTGGTGCTGCTC AACATCACTGTGGGAAAGGAAGAAACACAGTATGTCATGGATGACACGGGGCTCGTACCG GGAAGACAGTATGAGGTGGAAGTCATTGTTGAGAGTGGAAATTTGAAGAATTCTGAGCGT TGCCAAGGCAGGACAGTCCCCCTGGCTGTCCTCCAGCTTCGTGTCAAACATGCCAATGAA ACCTCACTGAGTATCATGTGGCAGACCCCTGTAGCAGAATGGGAGAAATACATCATTTCC CTAGCTGACAGAGACCTCTTACTGATCCACAAGTCACTCTCCAAAGATGCCAAAGAATTC ACTTTTACTGACCTGGTGCCTGGACGAAAATACATGGCTACAGTCACCAGTATTAGTGGA GACTTAAAAAATTCCTCTTCAGTAAAAGGAAGAACAGTGCCTGCCCAAGTGACTGACTTG CATGTGGCCAACCAAGGAATGACCAGTAGTCTGTTTACTAACTGGACCCAGGCACAAGGA GACGTAGAATTTTACCAAGTCTTACTGATCCATGAAAATGTGGTCATTAAAAATGAAAGC ATCTCCAGTGAGACCAGCAGATACAGCTTCCACTCTCTCAAGTCCGGCAGCCTGTACTCC GTGGTGGTAACAACAGTGAGTGGAGGGATCTCTTCCCGACAAGTGGTTGTGGAGGGAAGA ACAGTCCCTTCCAGTGTGAGTGGAGTAACGGTGAACAATTCCGGTCGTAATGACTACCTC AGCGTTTCCTGGCTCGTGGCGCCCGGAGATGTGGATAACTATGAGGTAACATTGTCTCAT GACGGCAAGGTGGTTCAGTCCCTTGTCATTGCCAAGTCTGTCAGAGAATGTTCCTTCAGC TCCCTCACCCCAGGCCGCCTCTACACCGTGACCATAACTACAAGGAGTGGCAAGTATGAA AATCACTCCTTCAGCCAAGAGCGGACAGTGCCTGACAAAGTCCAGGGAGTCAGTGTTAGC AACTCAGCCAGGAGTGACTATTTAAGGGTATCCTGGGTGCATGCCACTGGAGACTTTGAT CACTATGAAGTCACCATTAAAAACAAAAACAACTTCATTCAAACTAAAAGCATTCCCAAG TCAGAAAACGAATGTGTATTTGTTCAGCTAGTCCCTGGACGGTTGTACAGTGTCACTGTT ACTACAAAAAGTGGACAATATGAAGCCAATGAACAAGGGAATGGGAGAACAATTCCAGAG CCTGTTAAGGATCTAACATTGCGCAACAGGAGCACTGAGGACTTGCATGTGACTTGGTCA GGAGCTAATGGGGATGTCGACCAATATGAGATCCAGCTGCTCTTCAATGACATGAAAGTA TTTCCTCCTTTTCACCTTGTAAATACCGCAACCGAGTATCGATTTACTTCCCTAACACCA GGCCGCCAATACAAAATTCTTGTCTTGACGATTAGCGGGGATGTACAGCAGTCAGCCTTC ATTGAGGGCTTCACAGTTCCTAGTGCTGTCAAAAATATTCACATTTCTCCCAATGGAGCA ACAGATAGCCTGACGGTGAACTGGACTCCTGGTGGGGGAGACGTTGATTCCTACACGGTG TCGGCATTCAGGCACAGTCAAAAGGTTGACTCTCAGACTATTCCCAAGCACGTCTTTGAG CACACGTTCCACAGACTGGAGGCCGGGGAGCAGTACCAGATCATGATTGCCTCAGTCAGC GGGTCCCTGAAGAATCAGATAAATGTGGTTGGGCGGACAGTTCCAGCATCTGTCCAAGGA GTAATTGCAGACAATGCATACAGCAGTTATTCCTTAATAGTAAGTTGGCAAAAAGCTGCT GGTGTGGCAGAAAGATATGATATCCTGCTTCTAACTGAAAATGGAATCCTTCTGCGCAAC ACATCAGAGCCAGCCACCACTAAGCAACACAAATTTGAAGATCTAACACCAGGCAAGAAA TACAAGATACAGATCCTAACTGTCAGTGGAGGCCTCTTTAGCAAGGAAGCCCAGACTGAA GGCCGAACAGTCCCAGCAGCTGTCACCGACCTGAGGATCACAGAGAACTCCACCAGGCAC CTGTCCTTCCGCTGGACCGCCTCAGAGGGGGAGCTCAGCTGGTACAACATCTTTTTGTAC AACCCAGATGGGAATCTCCAGGAGAGAGCTCAAGTTGACCCACTAGTCCAGAGCTTCTCT TTCCAGAACTTGCTACAAGGCAGAATGTACAAGATGGTGATTGTAACTCACAGTGGGGAG CTGTCTAATGAGTCTTTCATATTTGGTAGAACAGTCCCAGCCTCTGTGAGTCATCTCAGG GGGTCCAATCGGAACACGACAGACAGCCTTTGGTTCAACTGGAGTCCAGCCTCTGGGGAC TTTGACTTTTATGAGCTGATTCTCTATAATCCCAATGGCACAAAGAAGGAAAACTGGAAA GACAAGGACCTGACGGAGTGGCGGTTTCAAGGCCTTGTTCCTGGAAGGAAGTACGTGCTG TGGGTGGTAACTCACAGTGGAGATCTCAGCAATAAAGTCACAGCGGAGAGCAGAACAGCT CCAAGTCCTCCCAGTCTTATGTCATTTGCTGACATTGCAAACACATCCTTGGCCATCACG TGGAAAGGGCCCCCAGACTGGACAGACTACAACGACTTTGAGCTGCAGTGGTTGCCCAGA GATGCACTTACTGTCTTCAACCCCTACAACAACAGAAAATCAGAAGGACGCATTGTGTAT GGTCTTCGTCCAGGGAGATCCTATCAATTCAACGTCAAGACTGTCAGTGGTGATTCCTGG AAAACTTACAGCAAACCAATTTTTGGATCTGTGAGGACAAAGCCTGACAAGATACAAAAC CTGCATTGCCGGCCTCAGAACTCCACGGCCATTGCCTGTTCTTGGATCCCTCCTGATTCT GACTTTGATGGTTATAGTATTGAATGCCGGAAAATGGACACCCAAGAAGTTGAGTTTTCC AGAAAGCTGGAGAAAGAAAAATCTCTGCTCAACATCATGATGCTAGTGCCCCATAAGAGG TACCTGGTGTCCATCAAAGTGCAGTCGGCCGGCATGACCAGCGAGGTGGTTGAAGACAGC ACTATCACAATGATAGACCGCCCCCCTCCTCCACCCCCACACATTCGTGTGAATGAAAAG GATGTGCTAATTAGCAAGTCTTCCATCAACTTTACTGTCAACTGCAGCTGGTTCAGCGAC ACCAATGGAGCTGTGAAATACTTCACAGTGGTGGTGAGAGAGGCTGATGGCAGTGATGAG CTGAAGCCAGAACAGCAGCACCCTCTCCCTTCCTACCTGGAGTACAGGCACAATGCCTCC ATTCGGGTGTATCAGACTAATTATTTTGCCAGCAAATGTGCCGAAAATCCTAACAGCAAC TCCAAGAGTTTTAACATTAAGCTTGGAGCAGAGATGGAGAGCTTAGGTGGAAAACGCGAT CCCACTCAGCAAAAATTCTGTGATGGACCACTGAAGCCACACACTGCCTACAGAATCAGC ATTCGAGCTTTTACACAGCTCTTTGATGAGGACCTGAAGGAATTCACAAAGCCACTCTAT TCAGACACATTTTTTTCTTTACCCATCACTACTGAATCAGAGCCCTTGTTTGGAGCTATT GAAGGTGTGAGTGCTGGTCTGTTTTTAATTGGCATGCTAGTGGCTGTTGTTGCCTTATTG ATCTGCAGACAGAAAGTGAGCCATGGTCGAGAAAGACCCTCTGCCCGTCTGAGCATTCGT AGGGATCGACCATTATCTGTCCACTTAAACCTGGGCCAGAAAGGTAACCGGAAAACTTCT TGTCCAATAAAAATAAATCAGTTTGAAGGGCATTTCATGAAGCTACAGGCTGACTCCAAC TACCTTCTATCCAAGGAATACGAGGAGTTAAAAGACGTGGGCCGAAACCAGTCATGTGAC ATTGCACTCTTGCCGGAGAATAGAGGGAAAAATCGATACAACAATATATTGCCCTATGAT GCCACGCGAGTGAAGCTCTCCAATGTAGATGATGATCCTTGCTCTGACTACATCAATGCC AGCTACATCCCTGGCAACAACTTCAGAAGAGAATACATTGTCACTCAGGGACCGCTTCCT GGCACCAAGGATGACTTCTGGAAAATGGTGTGGGAACAAAACGTTCACAACATCGTCATG GTGACCCAGTGTGTTGAGAAGGGCCGAGTAAAGTGTGACCATTACTGGCCAGCGGACCAG GATTCCCTCTACTATGGGGACCTCATCCTGCAGATGCTCTCAGAGTCCGTCCTGCCTGAG TGGACCATCCGGGAGTTTAAGATATGCGGTGAGGAACAGCTTGATGCACACAGACTCATC CGCCACTTTCACTATACGGTGTGGCCAGACCATGGAGTCCCAGAAACCACCCAGTCTCTG ATCCAGTTTGTGAGAACTGTCAGGGACTACATCAACAGAAGCCCGGGTGCTGGGCCCACT GTGGTGCACTGCAGTGCTGGTGTGGGTAGGACTGGAACCTTTATTGCATTGGACCGAATC CTCCAGCAGTTAGACTCCAAAGACTCTGTGGACATTTATGGAGCAGTGCACGACCTAAGA CTTCACAGGGTTCACATGGTCCAGACTGAGTGTCAGTATGTCTACCTACATCAGTGTGTA AGAGATGTCCTCAGAGCAAGAAAGCTACGGAGTGAACAAGAAAACCCCTTGTTTCCAATC TATGAAAATGTGAATCCAGAGTATCACAGAGATCCAGTCTATTCAAGGCATTGA PF00041 fn3 PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process biopolymer metabolism process biopolymer modification process protein modification process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism "
drug:(4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Benzamides Benzoyl Derivatives Fluorobenzenes Aryl Fluorides Pyrazoles Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Enolates Organofluorides benzoyl fluorobenzene aryl fluoride aryl halide pyrazole azole carboxamide group secondary carboxylic acid amide polyamine carboxylic acid derivative enolate carboxylic acid organohalogen amine organofluoride organonitrogen compound logP 2.81 ALOGPS logS -4.1 ALOGPS Water Solubility 2.42e-02 g/l ALOGPS logP 2.99 ChemAxon IUPAC Name 4-C-benzene-3-N-(4-fluorophenyl)-1H-pyrazole-3,4-dicarboxamide ChemAxon Traditional IUPAC Name 4-C-benzene-3-N-(4-fluorophenyl)-1H-pyrazole-3,4-dicarboxamide ChemAxon Molecular Weight 324.3091 ChemAxon Monoisotopic Weight 324.102253885 ChemAxon SMILES FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=CC=CC=C2)C=C1 ChemAxon Molecular Formula C17H13FN4O2 ChemAxon InChI InChI=1S/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23) ChemAxon InChIKey InChIKey=ZMWYSLJBNJUCRK-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 86.88 ChemAxon Refractivity 90.66 ChemAxon Polarizability 31.44 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 9.91 ChemAxon pKa (strongest basic) -0.82 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24864078 PubChem Substance 99444608 ChemSpider 22377574 PDB LZ8 BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE	" experimental This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Isoquinolines and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Toluenes Phenols and Derivatives Tertiary Amines Polyamines Enols toluene phenol derivative benzene tertiary amine enol polyamine amine organonitrogen compound logP 3.25 ALOGPS logS -3.5 ALOGPS Water Solubility 1.01e-01 g/l ALOGPS logP 3.52 ChemAxon IUPAC Name (4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide ChemAxon Traditional IUPAC Name (4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide ChemAxon Molecular Weight 324.4168 ChemAxon Monoisotopic Weight 324.183778022 ChemAxon SMILES [H][C@@]1(CN(CC2=C1C=CC(C)=C2C)C(=O)N(C)C)C1=CC(O)=CC=C1 ChemAxon Molecular Formula C20H24N2O2 ChemAxon InChI InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1 ChemAxon InChIKey InChIKey=HPVCRUIDFODATB-LJQANCHMSA-N ChemAxon Polar Surface Area (PSA) 43.78 ChemAxon Refractivity 97.28 ChemAxon Polarizability 36.56 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 9.44 ChemAxon pKa (strongest basic) -1.6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6857690 PubChem Substance 99443535 ChemSpider 5257024 PDB 3QC BE0001852 Kinesin-like protein KIF11 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Kinesin-like protein KIF11 Replication, recombination and repair Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays KIF11 10q24.1 None 5.36 119160.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6388 GenAtlas KIF11 GeneCards KIF11 GenBank Gene Database X85137 GenBank Protein Database 1155084 UniProtKB P52732 UniProt Accession KIF11_HUMAN Kinesin-like protein 1 Kinesin-like spindle protein HKSP Kinesin-related motor protein Eg5 Thyroid receptor-interacting protein 5 TRIP-5 >Kinesin-like protein KIF11 MASQPNSSAKKKEEKGKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADK SSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERS PNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSE RLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFS VTIHMKETTIDGEELVKIGKLNLVDLAGSENIGRSGAVDKRAREAGNINQSLLTLGRVIT ALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNIL NKPEVNQKLTKKALIKEYTEEIERLKRDLAAAREKNGVYISEENFRVMSGKLTVQEEQIV ELIEKIGAVEEELNRVTELFMDNKNELDQCKSDLQNKTQELETTQKHLQETKLQLVKEEY ITSALESTEEKLHDAASKLLNTVEETTKDVSGLHSKLDRKKAVDQHNAEAQDIFGKNLNS LFNNMEELIKDGSSKQKAMLEVHKTLFGNLLSSSVSALDTITTVALGSLTSIPENVSTHV SQIFNMILKEQSLAAESKTVLQELINVLKTDLLSSLEMILSPTVVSILKINSQLKHIFKT SLTVADKIEDQKKELDGFLSILCNNLHELQENTICSLVESQKQCGNLTEDLKTIKQTHSQ ELCKLMNLWTERFCALEEKCENIQKPLSSVQENIQQKSKDIVNKMTFHSQKFCADSDGFS QELRNFNQEGTKLVEESVKHSDKLNGNLEKISQETEQRCESLNTRTVYFSEQWVSSLNER EQELHNLLEVVSQCCEASSSDITEKSDGRKAAHEKQHNIFLDQMTIDEDKLIAQNLELNE TIKIGLTKLNCFLEQDLKLDIPTGTTPQRKSYLYPSTLVRTEPREHLLDQLKRKQPELLM MLNCSENNKEETIPDVDVEEAVLGQYTEEPLSQEPSVDAGVDCSSIGGVPFFQHKKSHGK DKENRGINTLERSKVEETTEHLVTKSRLPLRAQINL >3174 bp ATGGCGTCGCAGCCAAATTCGTCTGCGAAGAAGAAAGAGGAGAAGGGGAAGAACATCCAG GTGGTGGTGAGATGCAGACCATTTAATTTGGCAGAGCGGAAAGCTAGCGCCCATTCAATA GTAGAATGTGATCCTGTACGAAAAGAAGTTAGTGTACGAACTGGAGGATTGGCTGACAAG AGCTCAAGGAAAACATACACTTTTGATATGGTGTTTGGAGCATCTACTAAACAGATTGAT GTTTACCGAAGTGTTGTTTGTCCAATTCTGGATGAAGTTATTATGGGCTATAATTGCACT ATCTTTGCGTATGGCCAAACTGGCACTGGAAAAACTTTTACAATGGAAGGTGAAAGGTCA CCTAATGAAGAGTATACCTGGGAAGAGGATCCCTTGGCTGGTATAATTCCACGTACCCTT CATCAAATTTTTGAGAAACTTACTGATAATGGTACTGAATTTTCAGTCAAAGTGTCTCTG TTGGAGATCTATAATGAAGAGCTTTTTGATCTTCTTAATCCATCATCTGATGTTTCTGAG AGACTACAGATGTTTGATGATCCCCGTAACAAGAGAGGAGTGATAATTAAAGGTTTAGAA GAAATTACAGTACACAACAAGGATGAAGTCTATCAAATTTTAGAAAAGGGGGCAGCAAAA AGGACAACTGCAGCTACTCTGATGAATGCATACTCTAGTCGTTCCCACTCAGTTTTCTCT GTTACAATACATATGAAAGAAACTACGATTGATGGAGAAGAGCTTGTTAAAATCGGAAAG TTGAACTTGGTTGATCTTGCAGGAAGTGAAAACATTGGCCGTTCTGGAGCTGTTGATAAG AGAGCTCGGGAAGCTGGAAATATAAATCAATCCCTGTTGACTTTGGGAAGGGTCATTACT GCCCTTGTAGAAAGAACACCTCATGTTCCTTATCGAGAATCTAAACTAACTAGAATCCTC CAGGATTCTCTTGGAGGGCGTACAAGAACATCTATAATTGCAACAATTTCTCCTGCATCT CTCAATCTTGAGGAAACTCTGAGTACATTGGAATATGCTCATAGAGCAAAGAACATATTG AATAAGCCTGAAGTGAATCAGAAACTCACCAAAAAAGCTCTTATTAAGGAGTATACGGAG GAGATAGAACGTTTAAAACGAGATCTTGCTGCAGCCCGTGAGAAAAATGGAGTGTATATT TCTGAAGAAAATTTTAGAGTCATGAGTGGAAAATTAACTGTTCAAGAAGAGCAGATTGTA GAATTGATTGAAAAAATTGGTGCTGTTGAGGAGGAGCTGAATAGGGTTACAGAGTTGTTT ATGGATAATAAAAATGAACTTGACCAGTGTAAATCTGACCTGCAAAATAAAACACAAGAA CTTGAAACCACTCAAAAACATTTGCAAGAAACTAAATTACAACTTGTTAAAGAAGAATAT ATCACATCAGCTTTGGAAAGTACTGAGGAGAAACTTCATGATGCTGCCAGCAAGCTGCTT AACACAGTTGAAGAAACTACAAAAGATGTATCTGGTCTCCATTCCAAACTGGATCGTAAG AAGGCAGTTGACCAACACAATGCAGAAGCTCAGGATATTTTTGGCAAAAACCTGAATAGT CTGTTTAATAATATGGAAGAATTAATTAAGGATGGCAGCTCAAAGCAAAAGGCCATGCTA GAAGTACATAAGACCTTATTTGGTAATCTGCTGTCTTCCAGTGTCTCTGCATTAGATACC ATTACTACAGTAGCACTTGGATCTCTCACATCTATTCCAGAAAATGTGTCTACTCATGTT TCTCAGATTTTTAATATGATACTAAAAGAACAATCATTAGCAGCAGAAAGTAAAACTGTA CTACAGGAATTGATTAATGTACTCAAGACTGATCTTCTAAGTTCACTGGAAATGATTTTA TCCCCAACTGTGGTGTCTATACTGAAAATCAATAGTCAACTAAAGCATATTTTCAAGACT TCATTGACAGTGGCCGATAAGATAGAAGATCAAAAAAAAAGGAACTCAGATGGCTTTCTC AGTATACTGTGTAACAATCTACATGAACTACAAGAAAATACCATTTGTTCCTTGGTTGAG TCACAAAAGCAATGTGGAAACCTAACTGAAGACCTGAAGACAATAAAGCAGACCCATTCC CAGGAACTTTGCAAGTTAATGAATCTTTGGACAGAGAGATTCTGTGCTTTGGAGGAAAAG TGTGAAAATATACAGAAACCACTTAGTAGTGTCCAGGAAAATATACAGCAGAAATCTAAG GATATAGTCAACAAAATGACTTTTCACAGTCAAAAATTTTGTGCTGATTCTGATGGCTTC TCACAGGAACTCAGAAATTTTAACCAAGAAGGTACAAAATTGGTTGAAGAATCTGTGAAA CACTCTGATAAACTCAATGGCAACCTGGAAAAAATATCTCAAGAGACTGAACAGAGATGT GAATCTCTGAACACAAGAACAGTTTATTTTTCTGAACAGTGGGTATCTTCCTTAAATGAA AGGGAACAGGAACTTCACAACTTATTGGAGGTTGTAAGCCAATGTTGTGAGGCTTCAAGT TCAGACATCACTGAGAAATCAGATGGACGTAAGGCAGCTCATGAGAAACAGCATAACATT TTTCTTGATCAGATGACTATTGATGAAGATAAATTGATAGCACAAAATCTAGAACTTAAT GAAACCATAAAAATTGGTTTGACTAAGCTTAATTGCTTTCTGGAACAGGATCTGAAACTG GATATCCCAACAGGTACGACACCACAGAGGAAAAGTTATTTATACCCATCAACACTGGTA AGAACTGAACCACGTGAACATCTCCTTGATCAGCTGAAAAGGAAACAGCCTGAGCTGTTA ATGATGCTAAACTGTTCAGAAAACAACAAAGAAGAGACAATTCCGGATGTGGATGTAGAA GAGGCAGTTCTGGGGCAGTATACTGAAGAACCTCTAAGTCAAGAGCCATCTGTAGATGCT GGTGTGGATTGTTCATCAATTGGCGGGGTTCCATTTTTCCAGCATAAAAAATCACATGGA AAAGACAAAGAAAACAGAGGCATTAACACACTGGAGAGGTCTAAAGTGGAAGAAACTACA GAGCACTTGGTTACAAAGAGCAGATTACCTCTGCGAGCCCAGATCAACCTTTAA PF00225 Kinesin component microtubule associated complex component protein complex function motor activity function microtubule motor activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function ATP binding function binding process physiological process process microtubule-based movement process cellular physiological process process cell organization and biogenesis process organelle organization and biogenesis process cytoskeleton organization and biogenesis process microtubule-based process "
drug:(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one	" experimental This compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof. Anisoles Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Alkyl Aryl Ethers Imidazolidinones Polyamines alkyl aryl ether imidazolidinone imidazolidine polyamine ether organonitrogen compound logP 1.94 ALOGPS logS -3 ALOGPS Water Solubility 2.88e-01 g/l ALOGPS logP 1.99 ChemAxon IUPAC Name (4R)-4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one ChemAxon Traditional IUPAC Name (4R)-4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one ChemAxon Molecular Weight 278.3468 ChemAxon Monoisotopic Weight 278.16304258 ChemAxon SMILES [H][C@@]1(CC2=CC(OCCCC)=C(OC)C=C2)CNC(=O)N1 ChemAxon Molecular Formula C15H22N2O3 ChemAxon InChI InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1 ChemAxon InChIKey InChIKey=PDMUULPVBYQBBK-GFCCVEGCSA-N ChemAxon Polar Surface Area (PSA) 59.59 ChemAxon Refractivity 76.8 ChemAxon Polarizability 30.9 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.35 ChemAxon pKa (strongest basic) -2.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6603746 PubChem Substance 99443313 ChemSpider 5036058 PDB 0MO BE0001133 cAMP-specific 3',5'-cyclic phosphodiesterase 4A Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-specific 3',5'-cyclic phosphodiesterase 4A Involved in cAMP phosphodiesterase activity Adenosine 3',5'-cyclic phosphate + H(2)O = adenosine 5'-phosphate PDE4A 19p13.2 Isoform 4:Membrane; peripheral membrane protein. Note=Isoform 4 has propensity for association with None 4.87 98144.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8780 GenAtlas PDE4A GeneCards PDE4A GenBank Gene Database L20965 GenBank Protein Database 347120 UniProtKB P27815 UniProt Accession PDE4A_HUMAN DPDE2 EC 3.1.4.17 PDE46 >cAMP-specific 3',5'-cyclic phosphodiesterase 4A MEPPTVPSERSLSLSLPGPREGQATLKPPPQHLWRQPRTPIRIQQRGYSDSAERAERERQ PHRPIERADAMDTSDRPGLRTTRMSWPSSFHGTGTGSGGAGGGSSRRFEAENGPTPSPGR SPLDSQASPGLVLHAGAATSQRRESFLYRSDSDYDMSPKTMSRNSSVTSEAHAEDLIVTP FAQVLASLRSVRSNFSLLTNVPVPSNKRSPLGGPTPVCKATLSEETCQQLARETLEELDW CLEQLETMQTYRSVSEMASHKFKRMLNRELTHLSEMSRSGNQVSEYISTTFLDKQNEVEI PSPTMKEREKQQAPRPRPSQPPPPPVPHLQPMSQITGLKKLMHSNSLNNSNIPRFGVKTD QEELLAQELENLNKWGLNIFCVSDYAGGRSLTCIMYMIFQERDLLKKFRIPVDTMVTYML TLEDHYHADVAYHNSLHAADVLQSTHVLLATPALDAVFTDLEILAALFAAAIHDVDHPGV SNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEDNCDIFQNLSKRQRQSLRKMVIDM VLATDMSKHMTLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLRNMVHCADLSNPTKPLE LYRQWTDRIMAEFFQQGDRERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADL VHPDAQEILDTLEDNRDWYYSAIRQSPSPPPEEESRGPGHPPLPDKFQFELTLEEEEEEE ISMAQIPCTAQEALTAQGLSGVEEALDATIAWEASPAQESLEVMAQEASLEAELEAVYLT QQAQSTGSAPVAPDEFSSREEFVVAVSHSSPSALALQSPLLPAWRTLSVSEHAPGLPGLP STAAEVEAQREHQAAKRACSACAGTFGEDTSALPAPGGGGSGGDPT >2661 bp ATGGAACCCCCGACCGTCCCCTCGGAAAGGAGCCTGTCTCTGTCACTGCCCGGGCCCCGG GAGGGCCAGGCCACCCTGAAGCCTCCCCCGCAGCACCTGTGGCGGCAGCCTCGGACCCCC ATCCGTATCCAGCAGCGCGGCTACTCCGACAGCGCGGAGCGCGCCGAGCGGGAGCGGCAG CCGCACCGGCCCATAGAGCGCGCCGATGCCATGGACACCAGCGACCGGCCCGGCCTGCGC ACGACCCGCATGTCCTGGCCCTCGTCCTTCCATGGCACTGGCACCGGCAGCGGCGGCGCG GGCGGAGGCAGCAGCAGGCGCTTCGAGGCAGAGAATGGGCCGACACCATCTCCTGGCCGC AGCCCCCTGGACTCGCAGGCGAGCCCAGGACTCGTGCTGCACGCCGGGGCGGCCACCAGC CAGCGCCGGGAGTCCTTCCTGTACCGCTCAGACAGCGACTATGACATGTCACCCAAGACC ATGTCCCGGAACTCATCGGTCACCAGCGAGGCGCACGCTGAAGACCTCATCGTAACACCA TTTGCTCAGGTGCTGGCCAGCCTCCGGAGCGTCCGTAGCAACTTCTCACTCCTGACCAAT GTGCCCGTTCCCAGTAACAAGCGGTCCCCGCTGGGCGGCCCCACCCCTGTCTGCAAGGCC ACGCTGTCAGAAGAAACGTGTCAGCAGTTGGCCCGGGAGACTCTGGAGGAGCTGGACTGG TGTCTGGAGCAGCTGGAGACCATGCAGACCTATCGCTCTGTCAGCGAGATGGCCTCGCAC AAGTTCAAAAGGATGTTGAACCGTGAGCTCACACACCTGTCAGAAATGAGCAGGTCCGGA AACCAGGTCTCAGAGTACATTTCCACAACATTCCTGGACAAACAGAATGAAGTGGAGATC CCATCACCCACGATGAAGGAACGAGAAAAACAGCAAGCGCCGCGACCAAGACCCTCCCAG CCGCCCCCGCCCCCTGTACCACACTTACAGCCCATGTCCCAAATCACAGGGTTGAAAAAG TTGATGCATAGTAACAGCCTGAACAACTCTAACATTCCCCGATTTGGGGTGAAGACCGAT CAAGAAGAGCTCCTGGCCCAAGAACTGGAGAACCTGAACAAGTGGGGCCTGAACATCTTT TGCGTGTCGGATTACGCTGGAGGCCGCTCACTCACCTGCATCATGTACATGATATTCCAG GAGCGGGACCTGCTGAAGAAATTCCGCATCCCGGTGGACACGATGGTGACATACATGCTG ACGCTGGAGGATCACTACCACGCTGACGTGGCCTACCATAACAGCCTGCACGCAGCTGAC GTGCTGCAGTCCACCCACGTACTGCTGGCCACGCCTGCACTAGATGCAGTGTTCACGGAC CTGGAGATTCTCGCCGCCCTCTTCGCGGCTGCCATCCACGATGTGGATCACCCTGGGGTC TCCAACCAGTTCCTCATCAACACCAATTCGGAGCTGGCGCTCATGTACAACGATGAGTCG GTGCTCGAGAATCACCACCTGGCCGTGGGCTTCAAGCTGCTGCAGGAGGACAACTGCGAC ATCTTCCAGAACCTCAGCAAGCGCCAGCGGCAGAGCCTACGCAAGATGGTCATCGACATG GTGCTGGCCACGGACATGTCCAAGCACATGACCCTCCTGGCTGACCTGAAGACCATGGTG GAGACCAAGAAAGTGACCAGCTCAGGGGTCCTCCTGCTAGATAACTACTCCGACCGCATC CAGGTCCTCCGGAACATGGTGCACTGTGCCGACCTCAGCAACCCCACCAAGCCGCTGGAG CTGTACCGCCAGTGGACAGACCGCATCATGGCCGAGTTCTTCCAGCAGGGTGACCGAGAG CGCGAGCGTGGCATGGAAATCAGCCCCATGTGTGACAAGCACACTGCCTCCGTGGAGAAG TCTCAGGTGGGTTTTATTGACTACATTGTGCACCCATTGTGGGAGACCTGGGCGGACCTT GTCCACCCAGATGCCCAGGAGATCTTGGACACTTTGGAGGACAACCGGGACTGGTACTAC AGCGCCATCCGGCAGAGCCCATCTCCGCCACCCGAGGAGGAGTCAAGGGGGCCAGGCCAC CCACCCCTGCCTGACAAGTTCCAGTTTGAGCTGACGCTGGAGGAGGAAGAGGAGGAAGAA ATATCAATGGCCCAGATACCGTGCACAGCCCAAGAGGCATTGACTGCGCAGGGATTGTCA GGAGTCGAGGAAGCTCTGGATGCAACCATAGCCTGGGAGGCATCCCCGGCCCAGGAGTCG TTGGAAGTTATGGCACAGGAAGCATCCCTGGAGGCCGAGCTGGAGGCAGTGTATTTGACA CAGCAGGCACAGTCCACAGGCAGTGCACCTGTGGCTCCGGATGAGTTCTCGTCCCGGGAG GAATTCGTGGTTGCTGTAAGCCACAGCAGCCCCTCTGCCCTGGCTCTTCAAAGCCCCCTT CTCCCTGCTTGGAGGACCCTGTCTGTTTCAGAGCATGCCCCGGGCCTCCCGGGCCTCCCC TCCACGGCGGCCGAGGTGGAGGCCCAACGAGAGCACCAGGCTGCCAAGAGGGCTTGCAGT GCCTGCGCAGGGACATTTGGGGAGGACACATCCGCACTCCCAGCTCCTGGTGGCGGGGGG TCAGGTGGAGACCCTACCTGA PF00233 PDEase_I function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric diester hydrolase activity function cyclic-nucleotide phosphodiesterase activity function 3',5'-cyclic-nucleotide phosphodiesterase activity function catalytic activity function hydrolase activity process cellular process process cell communication process signal transduction BE0001287 cAMP-specific 3',5'-cyclic phosphodiesterase 4D Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-specific 3',5'-cyclic phosphodiesterase 4D Cell wall/membrane/envelope biogenesis Regulates the levels of cAMP in the cell PDE4D 5q12 Cytoplasm. Membrane (By similarity). Cytoplasm; cytoskeleton (By similarity). Centrosome (By similar None 5.25 91116.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8783 GenAtlas PDE4D GeneCards PDE4D GenBank Gene Database L20970 GenBank Protein Database 347130 UniProtKB Q08499 UniProt Accession PDE4D_HUMAN DPDE3 EC 3.1.4.17 PDE43 >cAMP-specific 3',5'-cyclic phosphodiesterase 4D MEAEGSSAPARAGSGEGSDSAGGATLKAPKHLWRHEQHHQYPLRQPQFRLLHPHHHLPPP PPPSPQPQPQCPLQPPPPPPLPPPPPPPGAARGRYASSGATGRVRHRGYSDTERYLYCRA MDRTSYAVETGHRPGLKKSRMSWPSSFQGLRRFDVDNGTSAGRSPLDPMTSPGSGLILQA NFVHSQRRESFLYRSDSDYDLSPKSMSRNSSIASDIHGDDLIVTPFAQVLASLRTVRNNF AALTNLQDRAPSKRSPMCNQPSINKATITEEAYQKLASETLEELDWCLDQLETLQTRHSV SEMASNKFKRMLNRELTHLSEMSRSGNQVSEFISNTFLDKQHEVEIPSPTQKEKEKKKRP MSQISGVKKLMHSSSLTNSSIPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPL TVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLST PALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGF KLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVL LLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMC DKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQSPSPAP DDPEEGRQGQTEKFQFELTLEEDGESDTEKDSGSQVEEDTSCSDSKTLCTQDSESTEIPL DEQVEEEAVGEEEESQPEACVIDDRSPDT >2430 bp ATGGAGGCAGAGGGCAGCAGCGCGCCGGCCCGGGCGGGCAGCGGAGAGGGCAGCGACAGC GCCGGCGGGGCCACGCTCAAAGCCCCCAAGCATCTCTGGAGGCACGAGCAGCACCACCAG TACCCGCTCCGGCAGCCCCAGTTCCGCCTCCTGCATCCCCATCACCACCTGCCCCCGCCG CCGCCACCCTCGCCCCAGCCCCAGCCCCAGTGTCCGCTACAGCCGCCGCCGCCGCCCCCC CTGCCGCCGCCCCCGCCGCCGCCCGGGGCTGCCCGCGGCCGCTACGCCTCGAGCGGGGCC ACCGGCCGCGTCCGGCATCGCGGCTACTCGGACACCGAGCGCTACCTGTACTGTCGCGCC ATGGACCGCACCTCCTACGCGGTGGAGACCGGCCACCGGCCCGGCCTGAAGAAATCCAGG ATGTCCTGGCCCTCCTCGTTCCAGGGACTCAGGCGTTTTGATGTGGACAATGGCACATCT GCGGGACGGAGTCCCTTGGATCCCATGACCAGCCCAGGATCCGGGCTAATTCTCCAAGCA AATTTTGTCCACAGTCAACGACGGGAGTCCTTCCTGTATCGATCCGACAGCGATTATGAC CTCTCTCCAAAGTCTATGTCCCGGAACTCCTCCATTGCCAGTGATATACACGGAGATGAC TTGATTGTGACTCCATTTGCTCAGGTCTTGGCCAGTCTGCGAACTGTACGAAACAACTTT GCTGCATTAACTAATTTGCAAGATCGAGCACCTAGCAAAAGATCACCCATGTGCAACCAA CCATCCATCAACAAAGCCACCATAACAGAGGAGGCCTACCAGAAACTGGCCAGCGAGACC CTGGAGGAGCTGGACTGGTGTCTGGACCAGCTAGAGACCCTACAGACCAGGCACTCCGTC AGTGAGATGGCCTCCAACAAGTTTAAAAGGATGCTTAATCGGGAGCTCACCCATCTCTCT GAAATGAGTCGGTCTGGAAATCAAGTGTCAGAGTTTATATCAAACACATTCTTAGATAAG CAACATGAAGTGGAAATTCCTTCTCCAACTCAGAAGGAAAAGGAGAAAAAGAAAAGACCA ATGTCTCAGATCAGTGGAGTCAAGAAATTGATGCACAGCTCTAGTCTGACTAATTCAAGT ATCCCAAGGTTTGGAGTTAAAACTGAACAAGAAGATGTCCTTGCCAAGGAACTAGAAGAT GTGAACAAATGGGGTCTTCATGTTTTCAGAATAGCAGAGTTGTCTGGTAACCGGCCCTTG ACTGTTATCATGCACACCATTTTTCAGGAACGGGATTTATTAAAAACATTTAAAATTCCA GTAGATACTTTAATTACATATCTTATGACTCTCGAAGACCATTACCATGCTGATGTGGCC TATCACAACAATATCCATGCTGCAGATGTTGTCCAGTCTACTCATGTGCTATTATCTACA CCTGCTTTGGAGGCTGTGTTTACAGATTTGGAGATTCTTGCAGCAATTTTTGCCAGTGCA ATACATGATGTAGATCATCCTGGTGTGTCCAATCAATTTCTGATCAATACAAACTCTGAA CTTGCCTTGATGTACAATGATTCCTCAGTCTTAGAGAACCATCATTTGGCTGTGGGCTTT AAATTGCTTCAGGAAGAAAACTGTGACATTTTCCAGAATTTGACCAAAAAACAAAGACAA TCTTTAAGGAAAATGGTCATTGACATCGTACTTGCAACAGATATGTCAAAACACATGAAT CTACTGGCTGATTTGAAGACTATGGTTGAAACTAAGAAAGTGACAAGCTCTGGAGTTCTT CTTCTTGATAATTATTCCGATAGGATTCAGGTTCTTCAGAATATGGTGCACTGTGCAGAT CTGAGCAACCCAACAAAGCCTCTCCAGCTGTACCGCCAGTGGACGGACCGGATAATGGAG GAGTTCTTCCGCCAAGGAGACCGAGAGAGGGAACGTGGCATGGAGATAAGCCCCATGTGT GACAAGCACAATGCTTCCGTGGAAAAATCACAGGTGGGCTTCATAGACTATATTGTTCAT CCCCTCTGGGAGACATGGGCAGACCTCGTCCACCCTGACGCCCAGGATATTTTGGACACT TTGGAGGACAATCGTGAATGGTACCAGAGCACAATCCCTCAGAGCCCCTCTCCTGCACCT GATGACCCAGAGGAGGGCCGGCAGGGTCAAACTGAGAAATTCCAGTTTGAACTAACTTTA GAGGAAGATGGTGAGTCAGACACGGAAAAGGACAGTGGCAGTCAAGTGGAAGAAGACACT AGCTGCAGTGACTCCAAGACTCTTTGTACTCAAGACTCAGAGTCTACTGAAATTCCCCTT GATGAACAGGTTGAAGAGGAGGCAGTAGGGGAAGAAGAGGAAAGCCAGCCTGAAGCCTGT GTCATAGATGATCGTTCTCCTGACACGTAA PF00233 PDEase_I function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric diester hydrolase activity function cyclic-nucleotide phosphodiesterase activity function 3',5'-cyclic-nucleotide phosphodiesterase activity function catalytic activity function hydrolase activity process cellular process process cell communication process signal transduction "
drug:(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile	" experimental This compound belongs to the beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety. Beta Carbolines Organic Compounds Heterocyclic Compounds Indoles and Derivatives Pyridoindoles Indolecarboxylic Acids and Derivatives Indoles Chlorobenzenes Aryl Chlorides Piperidines N-methylpyrroles Tertiary Amines Secondary Carboxylic Acid Amides Nitriles Polyamines Carboxylic Acids Organochlorides indole chlorobenzene n-methylpyrrole aryl halide benzene substituted pyrrole n-substituted pyrrole piperidine aryl chloride pyrrole secondary carboxylic acid amide carboxamide group tertiary amine nitrile carbonitrile carboxylic acid derivative carboxylic acid polyamine amine organohalogen organonitrogen compound organochloride logP 3.06 ALOGPS logS -3.5 ALOGPS Water Solubility 1.07e-01 g/l ALOGPS logP 1.93 ChemAxon IUPAC Name (1'R)-6',7'-dichloro-1,5'-dimethyl-4'-oxo-1',3',4',5'-tetrahydrospiro[piperidine-4,2'-pyrido[3,4-b]indole]-1'-carbonitrile ChemAxon Traditional IUPAC Name (1'R)-6',7'-dichloro-1,5'-dimethyl-4'-oxo-1',3'-dihydrospiro[piperidine-4,2'-pyrido[3,4-b]indole]-1'-carbonitrile ChemAxon Molecular Weight 377.268 ChemAxon Monoisotopic Weight 376.085766632 ChemAxon SMILES [H][C@@]1(C#N)C2=C(N(C)C3=C(Cl)C(Cl)=CC=C23)C(=O)NC11CCN(C)CC1 ChemAxon Molecular Formula C18H18Cl2N4O ChemAxon InChI InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1 ChemAxon InChIKey InChIKey=XGUIMGJMQKZRGM-LLVKDONJSA-N ChemAxon Polar Surface Area (PSA) 61.06 ChemAxon Refractivity 99.22 ChemAxon Polarizability 38.62 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 11.74 ChemAxon pKa (strongest basic) 8.35 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24851688 PubChem Substance 99443713 PDB 7CP BE0003788 Death-associated protein kinase 3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Death-associated protein kinase 3 Involved in ATP binding Serine/threonine kinase which acts as a positive regulator of apoptosis. Phosphorylates histone H3 on 'Thr-11' at centromeres during mitosis DAPK3 19p13.3 Nucleus. Cytoplasm (By similarity) None 6.87 52535.2 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2676 GeneCards DAPK3 GenBank Gene Database AB007144 GenBank Protein Database 2911156 UniProtKB O43293 UniProt Accession DAPK3_HUMAN DAP kinase 3 DAP-like kinase Dlk ZIP-kinase >Death-associated protein kinase 3 MSTFRQEDVEDHYEMGEELGSGQFAIVRKCRQKGTGKEYAAKFIKKRRLSSSRRGVSREE IEREVNILREIRHPNIITLHDIFENKTDVVLILELVSGGELFDFLAEKESLTEDEATQFL KQILDGVHYLHSKRIAHFDLKPENIMLLDKNVPNPRIKLIDFGIAHKIEAGNEFKNIFGT PEFVAPEIVNYEPLGLEADMWSIGVITYILLSGASPFLGETKQETLTNISAVNYDFDEEY FSNTSELAKDFIRRLLVKDPKRRMTIAQSLEHSWIKAIRRRNVRGEDSGRKPERRRLKTT RLKEYTIKSHSSLPPNNSYADFERFSKVLEEAAAAEEGLRELQRSRRLCHEDVEALAAIY EEKEAWYREESDSLGQDLRRLRQELLKTEALKRQAQEEAKGALLGTSGLKRRFSRLENRY EALAKQVASEMRFVQDLVRALEQEKLQGVECGLR >1365 bp ATGTCCACGTTCAGGCAGGAGGACGTGGAGGACCATTATGAGATGGGGGAGGAGCTGGGC AGCGGCCAGTTTGCGATCGTGCGGAAGTGCCGGCAGAAGGGCACGGGCAAGGAGTACGCA GCCAAGTTCATCAAGAAGCGCCGCCTGTCATCCAGCCGGCGTGGGGTGAGCCGGGAGGAG ATCGAGCGGGAGGTGAACATCCTGCGGGAGATCCGGCACCCCAACATCATCACCCTGCAC GACATCTTCGAGAACAAGACGGACGTGGTCCTCATCCTGGAGCTGGTCTCTGGCGGGGAG CTCTTTGACTTCCTGGCGGAGAAAGAGTCGCTGACGGAGGACGAGGCCACCCAGTTCCTC AAGCAGATCCTGGACGGCGTTCACTACCTGCACTCTAAGCGCATCGCACACTTTGACCTG AAGCCGGAAAACATCATGCTGCTGGACAAGAACGTGCCCAACCCACGAATCAAGCTCATC GACTTCGGCATCGCGCACAAGATCGAGGCGGGGAACGAGTTCAAGAACATCTTCGGCACC CCGGAGTTTGTGGCCCCAGAGATTGTGAACTATGAGCCGCTGGGCCTGGAGGCGGACATG TGGAGCATCGGTGTCATCACCTATATCCTCCTGAGCGGTGCATCCCCGTTCCTGGGCGAG ACCAAGCAGGAGACGCTCACCAACATCTCAGCCGTGAACTACGACTTCGACGAGGAGTAC TTCAGCAACACCAGCGAGCTGGCCAAGGACTTCATTCGCCGGCTGCTCGTCAAAGATCCC AAGCGGAGAATGACCATTGCCCAGAGCCTGGAACATTCCTGGATTAAGGCGATCCGGCGG CGGAACGTGCGTGGTGAGGACAGCGGCCGCAAGCCCGAGCGGCGGCGCCTGAAGACCACG CGTCTGAAGGAGTACACCATCAAGTCGCACTCCAGCTTGCCGCCCAACAACAGCTACGCC GACTTCGAGCGCTTCTCCAAGGTGCTGGAGGAGGCGGCGGCCGCCGAGGAGGGCCTGCGC GAGCTGCAGCGCAGCCGGCGGCTCTGCCACGAGGACGTGGAGGCGCTGGCCGCCATCTAC GAGGAGAAGGAGGCCTGGTACCGCGAGGAGAGCGACAGCCTGGGCCAGGACCTGCGGAGG CTACGGCAGGAGCTGCTCAAGACCGAGGCGCTCAAGCGGCAGGCGCAGGAGGAGGCCAAG GGCGCGCTGCTGGGGACCAGCGGCCTCAAGCGCCGCTTCAGCCGCCTGGAGAACCGCTAC GAGGCGCTGGCCAAGCAAGTAGCCTCCGAGATGCGCTTCGTGCAGGACCTCGTGCGCGCC CTGGAGCAGGAGAAGCTGCAGGGCGTGGAGTGCGGGCTGCGCTAG PF00069 Pkinase function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification BE0001277 Serine/threonine-protein kinase pim-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase pim-1 Involved in protein kinase activity Plays a role in signal transduction in blood cells. Contributes to both cell proliferation and survival and thus provide a selective advantage in tumorigenesis. May affect the structure or silencing of chromatin by phosphorylating HP1 gamma/CBX3 PIM1 6p21.2 Isoform 2:Cytoplasm. Nucleus. Isoform 1:Cell membrane None 7.01 45413.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8986 GenAtlas PIM1 GeneCards PIM1 GenBank Gene Database M27903 GenBank Protein Database 387022 UniProtKB P11309 UniProt Accession PIM1_HUMAN EC 2.7.11.1 >Proto-oncogene serine/threonine-protein kinase Pim-1 MPHEPHEPLTPPFSALPDPAGAPSRRQSRQRPQLSSDSPSAFRASRSHSRNATRSHSHSH SPRHSLRHSPGSGSCGSSSGHRPCADILEVGMLLSKINSLAHLRAAPCNDLHATKLAPGK EKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPME VVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFW QVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSP PEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRW CLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSK >1215 bp CTGCCGCACGAGCCCCACGAGCCGCTCACCCCGCCGTTCTCAGCGCTGCCCGACCCCGCT GGCGCGCCCTCCCGCCGCCAGTCCCGGCAGCGCCCTCAGTTGTCCTCCGACTCGCCCTCG GCCTTCCGCGCCAGCCGCAGCCACAGCCGCAACGCCACCCGCAGCCACAGCCACAGCCAC AGCCCCAGGCATAGCCTTCGGCACAGCCCCGGCTCCGGCTCCTGCGGCAGCTCCTCTGGG CACCGTCCCTGCGCCGACATCCTGGAGGTTGGGATGCTCTTGTCCAAAATCAACTCGCTT GCCCACCTGCGCGCCGCGCCCTGCAACGACCTGCACGCCACCAAGCTGGCGCCCGGCAAG GAGAAGGAGCCCCTGGAGTCGCAGTACCAGGTGGGCCCGCTACTGGGCAGCGGCGGCTTC GGCTCGGTCTACTCAGGCATCCGCGTCTCCGACAACTTGCCGGTGGCCATCAAACACGTG GAGAAGGACCGGATTTCCGACTGGGGAGAGCTGCCTAATGGCACTCGAGTGCCCATGGAA GTGGTCCTGCTGAAGAAGGTGAGCTCGGGTTTCTCCGGCGTCATTAGGCTCCTGGACTGG TTCGAGAGGCCCGACAGTTTCGTCCTGATCCTGGAGAGGNCCGAGCCGGTGCAAGATCTC TTCGACTTCATCACGGAAAGGGGAGCCCTGCAAGAGGAGCTGGCCCGCAGCTTCTTCTGG CAGGTGCTGGAGGCCGTGCGGCACTGCCACAACTGCGGGGTGCTCCACCGCGACATCAAG GACGAAAACATCCTTATCGACCTCAATCGCGGCGAGCTCAAGCTCATCGACTTCGGGTCG GGGGCGCTGCTCAAGGACACCGTCTACACGGACTTCGATGGGACCCGAGTGTATAGCCCT CCAGAGTGGATCCGCTACCATCGCTACCATGGCAGGTCGGCGGCAGTCTGGTCCCTGGGG ATCCTGCTGTATGATATGGTGTGTGGAGATATTCCTTTCGAGCATGACGAAGAGATCATC AGGGGCCAGGTTTTCTTCAGGCAGAGGGTCTCTTCAGAATGTCAGCATCTCATTAGATGG TGCTTGGCCCTGAGACCATCAGATAGGCCAACCTTCGAAGAAATCCAGAACCATCCATGG ATGCAAGATGTTCTCCTGCCCCAGGAAACTGCTGAGATCCACCTCCACAGCCTGTCGCCG GGGCCCAGCAAATAG PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile	" experimental This compound belongs to the beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety. Beta Carbolines Organic Compounds Heterocyclic Compounds Indoles and Derivatives Pyridoindoles Indolecarboxylic Acids and Derivatives Indoles Chlorobenzenes Piperidines Aryl Chlorides N-methylpyrroles Secondary Carboxylic Acid Amides Dialkylamines Nitriles Carboxylic Acids Polyamines Organochlorides indole chlorobenzene n-methylpyrrole aryl halide piperidine benzene substituted pyrrole n-substituted pyrrole aryl chloride pyrrole secondary carboxylic acid amide carboxamide group carbonitrile polyamine carboxylic acid derivative carboxylic acid nitrile secondary aliphatic amine secondary amine amine organohalogen organonitrogen compound organochloride logP 1.32 ALOGPS logS -3.4 ALOGPS Water Solubility 1.41e-01 g/l ALOGPS logP 0.78 ChemAxon IUPAC Name (1'R)-7'-chloro-5'-methyl-4'-oxo-1',3',4',5'-tetrahydrospiro[piperidine-4,2'-pyrido[3,4-b]indole]-1'-carbonitrile ChemAxon Traditional IUPAC Name (1'R)-7'-chloro-5'-methyl-4'-oxo-1',3'-dihydrospiro[piperidine-4,2'-pyrido[3,4-b]indole]-1'-carbonitrile ChemAxon Molecular Weight 328.796 ChemAxon Monoisotopic Weight 328.109088893 ChemAxon SMILES [H][C@@]1(C#N)C2=C(N(C)C3=CC(Cl)=CC=C23)C(=O)NC11CCNCC1 ChemAxon Molecular Formula C17H17ClN4O ChemAxon InChI InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1 ChemAxon InChIKey InChIKey=LPFQFJAOMCGYCP-GFCCVEGCSA-N ChemAxon Polar Surface Area (PSA) 69.85 ChemAxon Refractivity 89.12 ChemAxon Polarizability 34.45 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.84 ChemAxon pKa (strongest basic) 9.93 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24851689 PubChem Substance 99444637 PDB MB9 BE0001277 Serine/threonine-protein kinase pim-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase pim-1 Involved in protein kinase activity Plays a role in signal transduction in blood cells. Contributes to both cell proliferation and survival and thus provide a selective advantage in tumorigenesis. May affect the structure or silencing of chromatin by phosphorylating HP1 gamma/CBX3 PIM1 6p21.2 Isoform 2:Cytoplasm. Nucleus. Isoform 1:Cell membrane None 7.01 45413.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8986 GenAtlas PIM1 GeneCards PIM1 GenBank Gene Database M27903 GenBank Protein Database 387022 UniProtKB P11309 UniProt Accession PIM1_HUMAN EC 2.7.11.1 >Proto-oncogene serine/threonine-protein kinase Pim-1 MPHEPHEPLTPPFSALPDPAGAPSRRQSRQRPQLSSDSPSAFRASRSHSRNATRSHSHSH SPRHSLRHSPGSGSCGSSSGHRPCADILEVGMLLSKINSLAHLRAAPCNDLHATKLAPGK EKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPME VVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFW QVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSP PEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRW CLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSK >1215 bp CTGCCGCACGAGCCCCACGAGCCGCTCACCCCGCCGTTCTCAGCGCTGCCCGACCCCGCT GGCGCGCCCTCCCGCCGCCAGTCCCGGCAGCGCCCTCAGTTGTCCTCCGACTCGCCCTCG GCCTTCCGCGCCAGCCGCAGCCACAGCCGCAACGCCACCCGCAGCCACAGCCACAGCCAC AGCCCCAGGCATAGCCTTCGGCACAGCCCCGGCTCCGGCTCCTGCGGCAGCTCCTCTGGG CACCGTCCCTGCGCCGACATCCTGGAGGTTGGGATGCTCTTGTCCAAAATCAACTCGCTT GCCCACCTGCGCGCCGCGCCCTGCAACGACCTGCACGCCACCAAGCTGGCGCCCGGCAAG GAGAAGGAGCCCCTGGAGTCGCAGTACCAGGTGGGCCCGCTACTGGGCAGCGGCGGCTTC GGCTCGGTCTACTCAGGCATCCGCGTCTCCGACAACTTGCCGGTGGCCATCAAACACGTG GAGAAGGACCGGATTTCCGACTGGGGAGAGCTGCCTAATGGCACTCGAGTGCCCATGGAA GTGGTCCTGCTGAAGAAGGTGAGCTCGGGTTTCTCCGGCGTCATTAGGCTCCTGGACTGG TTCGAGAGGCCCGACAGTTTCGTCCTGATCCTGGAGAGGNCCGAGCCGGTGCAAGATCTC TTCGACTTCATCACGGAAAGGGGAGCCCTGCAAGAGGAGCTGGCCCGCAGCTTCTTCTGG CAGGTGCTGGAGGCCGTGCGGCACTGCCACAACTGCGGGGTGCTCCACCGCGACATCAAG GACGAAAACATCCTTATCGACCTCAATCGCGGCGAGCTCAAGCTCATCGACTTCGGGTCG GGGGCGCTGCTCAAGGACACCGTCTACACGGACTTCGATGGGACCCGAGTGTATAGCCCT CCAGAGTGGATCCGCTACCATCGCTACCATGGCAGGTCGGCGGCAGTCTGGTCCCTGGGG ATCCTGCTGTATGATATGGTGTGTGGAGATATTCCTTTCGAGCATGACGAAGAGATCATC AGGGGCCAGGTTTTCTTCAGGCAGAGGGTCTCTTCAGAATGTCAGCATCTCATTAGATGG TGCTTGGCCCTGAGACCATCAGATAGGCCAACCTTCGAAGAAATCCAGAACCATCCATGG ATGCAAGATGTTCTCCTGCCCCAGGAAACTGCTGAGATCCACCTCCACAGCCTGTCGCCG GGGCCCAGCAAATAG PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:(4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE	" experimental This compound belongs to the beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety. Beta Carbolines Organic Compounds Heterocyclic Compounds Indoles and Derivatives Pyridoindoles Indolecarboxamides and Derivatives Benzamides Indoles Thiazolecarboxamides Benzoyl Derivatives 2,4-disubstituted Thiazoles Aminothiazoles Pyrroles Tertiary Amines Secondary Carboxylic Acid Amides Carboxylic Acids Enolates Polyamines benzamide indole benzoyl thiazolecarboxamide thiazolecarboxylic acid or derivative 2,4-disubstituted 1,3-thiazole 1,3-thiazolamine benzene pyrrole azole thiazole tertiary amine carboxamide group secondary carboxylic acid amide polyamine enolate carboxylic acid derivative carboxylic acid amine organonitrogen compound logP 1.87 ALOGPS logS -4.7 ALOGPS Water Solubility 9.61e-03 g/l ALOGPS logP 1.08 ChemAxon IUPAC Name 4-N-[2-(dimethylamino)ethyl]-2-C-(4R)-4-methyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-6-1,3-thiazole-2,4-diamido ChemAxon Traditional IUPAC Name 4-N-[2-(dimethylamino)ethyl]-2-C-(4R)-4-methyl-1-oxo-2H,3H,4H,9H-pyrido[3,4-b]indole-6-1,3-thiazole-2,4-diamido ChemAxon Molecular Weight 440.519 ChemAxon Monoisotopic Weight 440.163059354 ChemAxon SMILES [H][C@]1(C)CNC(=O)C2=C1C1=CC(=CC=C1N2)C(=O)NC1=NC(=CS1)C(=O)NCCN(C)C ChemAxon Molecular Formula C21H24N6O3S ChemAxon InChI InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1 ChemAxon InChIKey InChIKey=QWFFPYQWUWLDBV-NSHDSACASA-N ChemAxon Polar Surface Area (PSA) 119.22 ChemAxon Refractivity 120.62 ChemAxon Polarizability 47.61 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.31 ChemAxon pKa (strongest basic) 8.43 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 16741237 PubChem Substance 99443877 ChemSpider 20572544 PDB B18 BE0001373 MAP kinase-activated protein kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown MAP kinase-activated protein kinase 2 Involved in protein kinase activity Its physiological substrate seems to be the small heat shock protein (HSP27/HSP25). In vitro can phosphorylate glycogen synthase at 'Ser-7' and tyrosine hydroxylase (on 'Ser-19' and 'Ser-40'). This kinase phosphorylates Ser in the peptide sequence, Hyd-X-R-X(2)-S, where Hyd is a large hydrophobic residue. Mediates both ERK and p38 MAPK/MAPK14 dependent neutrophil responses. Participates in TNF alpha-stimulated exocytosis of secretory vesicles in neutrophils. Plays a role in phagocytosis-induced respiratory burst activity MAPKAPK2 1q32 None 8.92 45568.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6887 GenAtlas MAPKAPK2 GeneCards MAPKAPK2 GenBank Gene Database U12779 GenBank Protein Database 530090 UniProtKB P49137 UniProt Accession MAPK2_HUMAN EC 2.7.11.1 MAPK-activated protein kinase 2 MAPKAP kinase 2 MAPKAPK-2 MK2 >MAP kinase-activated protein kinase 2 MLSNSQGQSPPVPFPAPAPPPQPPTPALPHPPAQPPPPPPQQFPQFHVKSGLQIKKNAII DDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRI VDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSI NIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSHNSLTTPCYTPYYVAPEVLGPEKY DKSCDMWSLGVIMYILLCGYPPFYSNHGLAISPGMKTRIRMGQYEFPNPEWSEVSEEVKM LIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERWEDVKEEMTSAL ATMRVDYEQIKIKKIEDASNPLLLKRRKKARALEAAALAH >1113 bp ATGCTGTCCAACTCCCAGGGCCAGAGCCCGCCGGTGCCGTTCCCCGCCCCGGCCCCGCCG CCGCAGCCCCCCACCCCTGCCCTGCCGCACCCCCCGGCGCAGCCGCCGCCGCCGCCCCCG CAGCAGTTCCCGCAGTTCCACGTCAAGTCCGGCCTGCAGATCAAGAAGAACGCCATCATC GATGACTACAAGGTCACCAGCCAGGTCCTGGGGCTGGGCATCAACGGCAAAGTTTTGCAG ATCTTCAACAAGAGGACCCAGGAGAAATTCGCCCTCAAAATGCTTCAGGACTGCCCCAAG GCCCGCAGGGAGGTGGAGCTGCACTGGCGGGCCTCCCAGTGCCCGCACATCGTACGGATC GTGGATGTGTACGAGAATCTGTACGCAGGGAGGAAGTGCCTGCTGATTGTCATGGAATGT TTGGACGGTGGAGAACTCTTTAGCCGAATCCAGGATCGAGGAGACCAGGCATTCACAGAA AGAGAAGCATCCGAAATCATGAAGAGCATCGGTGAGGCCATCCAGTATCTGCATTCAATC AACATTGCCCATCGGGATGTCAAGCCTGAGAATCTCTTATACACCTCCAAAAGGCCCAAC GCCATCCTGAAACTCACTGACTTTGGCTTTGCCAAGGAAACCACCAGCCACAACTCTTTG ACCACTCCTTGTTATACACCGTACTATGTGGCTCCAGAAGTGCTGGGTCCAGAGAAGTAT GACAAGTCCTGTGACATGTGGTCCCTGGGTGTCATCATGTACATCCTGCTGTGTGGGTAT CCCCCCTTCTACTCCAACCACGGCCTTGCCATCTCTCCGGGCATGAAGACTCGCATCCGA ATGGGCCAGTATGAATTTCCCAACCCAGAATGGTCAGAAGTATCAGAGGAAGTGAAGATG CTCATTCGGAATCTGCTGAAAACAGAGCCCACCCAGAGAATGACCATCACCGAGTTTATG AACCACCCTTGGATCATGCAATCAACAAAGGTCCCTCAAACCCCACTGCACACCAGCCGG GTCCTGAAGGAGGACAAGGAGCGGTGGGAGGATGTCAAGGGGTGTCTTCATGACAAGAAC AGCGACCAGGCCACTTGGCTGACCAGGTTGTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:(4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE	" experimental This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Isoquinolines and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Benzenesulfonamides Benzylethers Chlorobenzenes Pyridines and Derivatives Aryl Chlorides Sulfonyls Pyrrolidines Sulfonamides Dialkyl Ethers Dialkylamines Polyamines Organochlorides chlorobenzene aryl chloride aryl halide pyridine benzene pyrrolidine sulfonic acid derivative sulfonamide sulfonyl secondary aliphatic amine polyamine secondary amine dialkyl ether ether organochloride organohalogen amine organonitrogen compound logP 2.07 ALOGPS logS -5 ALOGPS Water Solubility 4.41e-03 g/l ALOGPS logP 2.2 ChemAxon IUPAC Name N-{[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl}isoquinoline-5-sulfonamide ChemAxon Traditional IUPAC Name N-{[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl}isoquinoline-5-sulfonamide ChemAxon Molecular Weight 431.936 ChemAxon Monoisotopic Weight 431.107039982 ChemAxon SMILES [H][C@@]1(CNS(=O)(=O)C2=CC=CC3=CN=CC=C23)C[C@]([H])(CN1)OCC1=CC=C(Cl)C=C1 ChemAxon Molecular Formula C21H22ClN3O3S ChemAxon InChI InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1 ChemAxon InChIKey InChIKey=RLNNFNGBXLTQOB-RBUKOAKNSA-N ChemAxon Polar Surface Area (PSA) 80.32 ChemAxon Refractivity 112.83 ChemAxon Polarizability 44.63 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.1 ChemAxon pKa (strongest basic) 9.17 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5327110 PubChem Substance 99444054 ChemSpider 4484361 PDB CQP BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003762 cAMP-dependent protein kinase inhibitor alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase inhibitor alpha Involved in cAMP-dependent protein kinase inhibitor act Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains PKIA 8q21.12 None 4.18 7988.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9017 GeneCards PKIA GenBank Gene Database S76965 GenBank Protein Database 243494 UniProtKB P61925 UniProt Accession IPKA_HUMAN cAMP-dependent protein kinase inhibitor, muscle/brain isoform PKI-alpha >cAMP-dependent protein kinase inhibitor alpha MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKTEGEEDAQRSS TEQSGEAQGEAAKSES >231 bp ATGACTGATGTGGAAACTACATATGCAGATTTTATTGCTTCAGGAAGAACAGGTAGAAGA AATGCAATACATGATATCCTGGTTTCCTCTGCAAGTGGCAACAGCAATGAATTAGCCTTG AAATTAGCAGGTCTTGATATCAACAAGACAGAAGGTGAAGAAGATGCACAACGAAGTTCT ACAGAACAAAGTGGGGAAGCCCAGGGAGAAGCAGCAAAATCTGAAAGCTAA PF02827 PKI function enzyme regulator activity function enzyme inhibitor activity function kinase inhibitor activity function protein kinase inhibitor activity function cAMP-dependent protein kinase inhibitor activity process regulation of kinase activity process regulation of protein kinase activity process negative regulation of protein kinase activity process regulation of biological process process regulation of enzyme activity process regulation of transferase activity "
drug:(4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE	" experimental This compound belongs to the phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Phenylpiperidines Organic Compounds Heterocyclic Compounds Piperidines Phenylpiperidines Benzodioxoles Phenethylamines Piperidinones Aminopiperidines Alkyl Aryl Ethers Fluorobenzenes Delta Lactams Aryl Fluorides Tertiary Carboxylic Acid Amides Tertiary Amines Carboxylic Acids Polyamines Acetals Monoalkylamines Organofluorides phenethylamine benzodioxole delta-lactam alkyl aryl ether piperidinone 3-aminopiperidine fluorobenzene benzene aryl halide aryl fluoride tertiary carboxylic acid amide carboxamide group tertiary amine lactam polyamine carboxylic acid derivative ether acetal carboxylic acid organofluoride organohalogen amine primary amine primary aliphatic amine organonitrogen compound logP 2.38 ALOGPS logS -3.5 ALOGPS Water Solubility 1.13e-01 g/l ALOGPS logP 2.47 ChemAxon IUPAC Name (4R,5R)-5-amino-1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one ChemAxon Traditional IUPAC Name (4R,5R)-5-amino-1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one ChemAxon Molecular Weight 392.3717 ChemAxon Monoisotopic Weight 392.134777099 ChemAxon SMILES [H][C@]1(N)CN(CCC2=CC=C3OCOC3=C2)C(=O)C[C@]1([H])C1=CC(F)=C(F)C=C1F ChemAxon Molecular Formula C20H19F3N2O3 ChemAxon InChI InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1 ChemAxon InChIKey InChIKey=DIRIFWIKLRTNMB-DYVFJYSZSA-N ChemAxon Polar Surface Area (PSA) 64.79 ChemAxon Refractivity 95.12 ChemAxon Polarizability 37.48 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.86 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16040279 PubChem Substance 99444301 ChemSpider 13168826 PDB GGO BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID	" experimental This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. Phenylpropanoic Acids Organic Compounds Phenylpropanoids and Polyketides Phenylpropanoic Acids Alpha Amino Acids and Derivatives Naphthalenes Carbocyclic Fatty Acids Branched Fatty Acids Amino Fatty Acids Dicarboxylic Acids and Derivatives Benzene and Substituted Derivatives Polyols Carboxylic Acids Enolates Polyamines Monoalkylamines benzene dicarboxylic acid derivative polyol carboxylic acid derivative polyamine carboxylic acid enolate amine primary aliphatic amine primary amine organonitrogen compound logP -0.55 ALOGPS logS -3.5 ALOGPS Water Solubility 9.01e-02 g/l ALOGPS logP -0.14 ChemAxon IUPAC Name (2R,4S)-2-amino-4-(naphthalen-2-ylmethyl)pentanedioic acid ChemAxon Traditional IUPAC Name (2R,4S)-2-amino-4-(naphthalen-2-ylmethyl)pentanedioic acid ChemAxon Molecular Weight 287.3105 ChemAxon Monoisotopic Weight 287.115758037 ChemAxon SMILES [H][C@@](N)(C[C@]([H])(CC1=CC2=CC=CC=C2C=C1)C(O)=O)C(O)=O ChemAxon Molecular Formula C16H17NO4 ChemAxon InChI InChI=1S/C16H17NO4/c17-14(16(20)21)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13-14H,8-9,17H2,(H,18,19)(H,20,21)/t13-,14+/m0/s1 ChemAxon InChIKey InChIKey=YDWIUFASTTZKNI-UONOGXRCSA-N ChemAxon Polar Surface Area (PSA) 100.62 ChemAxon Refractivity 77.01 ChemAxon Polarizability 30 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.19 ChemAxon pKa (strongest basic) 9.53 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9817372 PubChem Substance 99444743 ChemSpider 7993122 PDB NHL BE0004263 Glutamate racemase Streptococcus pyogenes serotype M1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate racemase Cell wall/membrane/envelope biogenesis Provides the (R)-glutamate required for cell wall biosynthesis (By similarity) murI None 8.57 29015.8 Streptococcus pyogenes serotype M1 GeneCards murI GenBank Gene Database AE004092 GenBank Protein Database 13621326 UniProtKB Q9A1B7 UniProt Accession MURI_STRP1 >Glutamate racemase MDTRPIGFLDSGVGGLTVVCELIRQLPHEKIVYIGDSARAPYGPRPKKQIKEYTWELVNF LLTQNVKMIVFACNTATAVAWEEVKAALDIPVLGVVLPGASAAIKSTTKGQVGVIGTPMT VASDIYRKKIQLLAPSIQVRSLACPKFVPIVESNEMCSSIAKKIVYDSLAPLVGKIDTLV LGCTHYPLLRPIIQNVMGPSVKLIDSGAECVRDISVLLNYFDINGNYHQKAVEHRFFTTA NPEIFQEIASIWLKQKINVEHVTL >1356 bp ATGACTGAAAATGAACAAATTTTTTGGAACAGGGTCTTGGAATTAGCTCAGAGTCAATTA AAACAGGCAACTTATGAATTTTTTGTTCATGATGCCCGTCTATTAAAGGTCGATAAGCAT ATTGCAACTATTTACTTAGATCAAATGAAAGAGCTCTTTTGGGAAAAAAATCTTAAAGAT GTTATTCTTACTGCTGGTTTTGAAGTTTATAACGCTCAAATTTCTGTTGACTATGTTTTC GAAGAAGACCTAATGATTGAGCAAAATCAGACCAAAATCAACCAAAAACCTAAGCAGCAA GCCTTAAATTCTTTGCCTACTGTTACTTCAGATTTAAACTCGAAATATAGTTTTGAAAAC TTTATTCAAGGAGATGAAAATCGTTGGGCTGTTGCTGCTTCAATAGCAGTAGCTAATACT CCTGGAACTACCTATAATCCTTTGTTTATTTGGGGTGGCCCTGGGCTTGGAAAAACCCAT TTATTAAATGCTATTGGTAATTCTGTACTATTAGAAAATCCAAATGCTCGAATTAAATAT ATCACAGCTGAAAACTTTATTAATGAGTTTGTTATCCATATTCGCCTTGATACCATGGAT GAATTGAAAGAAAAATTTCGTAATTTAGATTTACTCCTTATTGATGATATCCAATCTTTA GCTAAAAAAACGCTCTCTGGAACACAAGAAGAGTTCTTTAATACTTTTAATGCACTTCAT AATAATAACAAACAAATTGTCCTAACAAGCGACCGTACACCAGATCATCTCAATGATTTA GAAGATCGATTAGTTACTCGTTTTAAATGGGGATTAACAGTCAATATCACACCTCCTGAT TTTGAAACACGAGTGGCTATTTTGACAAATAAAATTCAAGAATATAACTTTATTTTTCCT CAAGATACCATTGAGTATTTGGCTGGTCAATTTGATTCTAATGTCAGAGATTTAGAAGGT GCCTTAAAAGATATTAGTCTGGTTGCTAATTTCAAACAAATTGACACGATTACTGTTGAC ATTGCTGCCGAAGCTATTCGCGCCAGAAAGCAAGATGGACCTAAAATGACAGTTATTCCC ATCGAAGAAATTCAAGCGCAAGTTGGAAAATTTTACGGTGTTACCGTCAAAGAAATTAAA GCTACTAAACGAACACAAAATATTGTTTTAGCAAGACAAGTAGCTATGTTTTTAGCACGT GAAATGACAGATAACAGTCTTCCTAAAATTGGAAAAGAATTTGGTGGCAGAGACCATTCA ACAGTACTCCATGCCTATAATAAAATCAAAAACATGATCAGCCAGGACGAAAGCCTTAGG ATCGAAATTGAAACCATAAAAAACAAAATTAAATAA PF01177 Asp_Glu_race function isomerase activity function racemase and epimerase activity function racemase and epimerase activity, acting on amino acids and derivatives function glutamate racemase activity function catalytic activity process cellular carbohydrate metabolism process peptidoglycan metabolism process peptidoglycan biosynthesis process physiological process process metabolism process macromolecule metabolism process carbohydrate metabolism "
drug:(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid	" experimental This compound belongs to the hydroxy fatty acids. These are fatty acids in which the chain bears an hydroxyl group. Hydroxy Fatty Acids Organic Compounds Lipids Fatty Acids and Conjugates Hydroxy Fatty Acids Fatty Alcohols Unsaturated Fatty Acids Secondary Alcohols Polyamines Enolates Carboxylic Acids fatty alcohol secondary alcohol enolate carboxylic acid carboxylic acid derivative polyamine alcohol logP 6.01 ALOGPS logS -5.4 ALOGPS Water Solubility 1.24e-03 g/l ALOGPS logP 5.52 ChemAxon IUPAC Name (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid ChemAxon Traditional IUPAC Name (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid ChemAxon Molecular Weight 344.4877 ChemAxon Monoisotopic Weight 344.23514489 ChemAxon SMILES [H][C@](O)(CCC(O)=O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon Molecular Formula C22H32O3 ChemAxon InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1 ChemAxon InChIKey InChIKey=IFRKCNPQVIJFAQ-HBUOOPIGSA-N ChemAxon Polar Surface Area (PSA) 57.53 ChemAxon Refractivity 112.9 ChemAxon Polarizability 39.57 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.64 ChemAxon pKa (strongest basic) -2.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon Ghose Filter true ChemAxon PubChem Compound 24875301 PubChem Substance 99443582 PDB 4HD BE0000215 Peroxisome proliferator-activated receptor gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor gamma Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis PPARG 3p25 Nucleus None 5.77 57621.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9236 GenAtlas PPARG GeneCards PPARG GenBank Gene Database U79012 GenBank Protein Database 1711117 IUPHAR 595 Guide to Pharmacology 86 UniProtKB P37231 UniProt Accession PPARG_HUMAN PPAR-gamma >Peroxisome proliferator-activated receptor gamma MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSF DIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKT QLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNC RIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLR ALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQE QSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLAS LMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVII LSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL LQVIKKTETDMSLHPLLQEIYKDLY >1518 bp ATGGGTGAAACTCTGGGAGATTCTCCTATTGACCCAGAAAGCGATTCCTTCACTGATACA CTGTCTGCAAACATATCACAAGAAATGACCATGGTTGACACAGAGATGCCATTCTGGCCC ACCAACTTTGGGATCAGCTCCGTGGATCTCTCCGTAATGGAAGACCACTCCCACTCCTTT GATATCAAGCCCTTCACTACTGTTGACTTCTCCAGCATTTCTACTCCACATTACGAAGAC ATTCCATTCACAAGAACAGATCCAGTGGTTGCAGATTACAAGTATGACCTGAAACTTCAA GAGTACCAAAGTGCAATCAAAGTGGAGCCTGCATCTCCACCTTATTATTCTGAGAAGACT CAGCTCTACAATAAGCCTCATGAAGAGCCTTCCAACTCCCTCATGGCAATTGAATGTCGT GTCTGTGGAGATAAAGCTTCTGGATTTCACTATGGAGTTCATGCTTGTGAAGGATGCAAG GGTTTCTTCCGGAGAACAATCAGATTGAAGCTTATCTATGACAGATGTGATCTTAACTGT CGGATCCACAAAAAAAGTAGAAATAAATGTCAGTACTGTCGGTTTCAGAAATGCCTTGCA GTGGGGATGTCTCATAATGCCATCAGGTTTGGGCGGATGCCACAGGCCGAGAAGGAGAAG CTGTTGGCGGAGATCTCCAGTGATATCGACCAGCTGAATCCAGAGTCCGCTGACCTCCGG GCCCTGGCAAAACATTTGTATGACTCATACATAAAGTCCTTCCCGCTGACCAAAGCAAAG GCGAGGGCGATCTTGACAGGAAAGACAACAGACAAATCACCATTCGTTATCTATGACATG AATTCCTTAATGATGGGAGAAGATAAAATCAAGTTCAAACACATCACCCCCCTGCAGGAG CAGAGCAAAGAGGTGGCCATCCGCATCTTTCAGGGCTGCCAGTTTCGCTCCGTGGAGGCT GTGCAGGAGATCACAGAGTATGCCAAAAGCATTCCTGGTTTTGTAAATCTTGACTTGAAC GACCAAGTAACTCTCCTCAAATATGGAGTCCACGAGATCATTTACACAATGCTGGCCTCC TTGATGAATAAAGATGGGGTTCTCATATCCGAGGGCCAAGGCTTCATGACAAGGGAGTTT CTAAAGAGCCTGCGAAAGCCTTTTGGTGACTTTATGGAGCCCAAGTTTGAGTTTGCTGTG AAGTTCAATGCACTGGAATTAGATGACAGCGACTTGGCAATATTTATTGCTGTCATTATT CTCAGTGGAGACCGCCCAGGTTTGCTGAATGTGAAGCCCATTGAAGACATTCAAGACAAC CTGCTACAAGCCCTGGAGCTCCAGCTGAAGCTGAACCACCCTGAGTCCTCACAGCTGTTT GCCAAGCTGCTCCAGAAAATGACAGACCTCAGACAGATTGTCACGGAACACGTGCAGCTA CTGCAGGTGATCAAGAAGACGGAGACAGACATGAGTCTTCACCCGCTCCTGCAGGAGATC TACAAGGACTTGTACTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL	" experimental This compound belongs to the oxanes. These are compounds containing an oxane(tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Oxanes Organic Compounds Heterocyclic Compounds Oxanes Secondary Alcohols Primary Alcohols Polyamines Ethers secondary alcohol ether polyamine primary alcohol alcohol logP 0.36 ALOGPS logS -2.3 ALOGPS Water Solubility 2.19e+00 g/l ALOGPS logP -0.11 ChemAxon IUPAC Name (1R,3S,4R,5R,11S,13R,15S,17R,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.0^{3,13}.0^{5,11}.0^{17,24}]hexacosa-8,19,25-triene-4,21-diol ChemAxon Traditional IUPAC Name (1R,3S,4R,5R,11S,13R,15S,17R,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.0^{3,13}.0^{5,11}.0^{17,24}]hexacosa-8,19,25-triene-4,21-diol ChemAxon Molecular Weight 422.4688 ChemAxon Monoisotopic Weight 422.194067936 ChemAxon SMILES [H][C@@]12C[C@]3([H])O[C@]4([H])C\C=C/[C@]([H])(O)[C@@]([H])(CO)O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]([H])(O)[C@@]1([H])OCC=CC[C@]1([H])O2 ChemAxon Molecular Formula C22H30O8 ChemAxon InChI InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1 ChemAxon InChIKey InChIKey=VDRIXSJOPKVWKM-HXGIDPQASA-N ChemAxon Polar Surface Area (PSA) 106.84 ChemAxon Refractivity 107.92 ChemAxon Polarizability 45.46 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.96 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 45480632 PubChem Substance 99444187 PDB ENE BE0003836 Ig kappa chain C region Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ig kappa chain C region Involved in antigen binding IGKC 2p12 None 5.68 11608.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:5716 GeneCards IGKC GenBank Gene Database J00241 GenBank Protein Database 185945 UniProtKB P01834 UniProt Accession IGKC_HUMAN >Ig kappa chain C region TVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDS KDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC PF07654 C1-set "
drug:(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione	" experimental This compound belongs to the isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Isoquinolones and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Isoquinolones and Derivatives Bromobenzenes Aryl Bromides Pyrrolidines N-unsubstituted Carboxylic Acid Imides Tertiary Amines Secondary Carboxylic Acid Amides Enamines Polyamines Carboxylic Acids Organobromides bromobenzene aryl bromide aryl halide benzene pyrrolidine carboxylic acid imide carboxylic acid imide, n-unsubstituted secondary carboxylic acid amide tertiary amine carboxamide group polyamine enamine carboxylic acid carboxylic acid derivative organobromide organohalogen amine organonitrogen compound logP 3.68 ALOGPS logS -5 ALOGPS Water Solubility 4.82e-03 g/l ALOGPS logP 1.94 ChemAxon IUPAC Name (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione ChemAxon Traditional IUPAC Name (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)-2H-isoquinoline-1,3-dione ChemAxon Molecular Weight 426.306 ChemAxon Monoisotopic Weight 425.073889546 ChemAxon SMILES BrC1=CC=C2C(=O)NC(=O)\C(=C/NC3=CC=C(CN4CCCC4)C=C3)C2=C1 ChemAxon Molecular Formula C21H20BrN3O2 ChemAxon InChI InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12- ChemAxon InChIKey InChIKey=JFEKAVPMVOLVTH-UNOMPAQXSA-N ChemAxon Polar Surface Area (PSA) 61.44 ChemAxon Refractivity 111.42 ChemAxon Polarizability 40.8 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.32 ChemAxon pKa (strongest basic) 9.5 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24808489 PubChem Substance 99443627 ChemSpider 22376320 PDB 575 BE0000858 Insulin-like growth factor 1 receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Insulin-like growth factor 1 receptor Involved in transmembrane receptor protein tyrosine kinase activity This receptor binds insulin-like growth factor 1 (IGF1) with a high affinity and IGF2 with a lower affinity. It has a tyrosine-protein kinase activity, which is necessary for the activation of the IGF1-stimulated downstream signaling cascade IGF1R 15q26.3 Membrane; single-pass type I membrane protein 936-959 5.54 154795.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5465 GenAtlas IGF1R GeneCards IGF1R GenBank Gene Database X04434 GenBank Protein Database 804990 UniProtKB P08069 UniProt Accession IGF1R_HUMAN CD221 antigen EC 2.7.10.1 IGF-I receptor Insulin-like growth factor 1 receptor precursor Insulin-like growth factor I receptor >Insulin-like growth factor 1 receptor precursor MKSGSGGGSPTSLWGLLFLSAALSLWPTSGEICGPGIDIRNDYQQLKRLENCTVIEGYLH ILLISKAEDYRSYRFPKLTVITEYLLLFRVAGLESLGDLFPNLTVIRGWKLFYNYALVIF EMTNLKDIGLYNLRNITRGAIRIEKNADLCYLSTVDWSLILDAVSNNYIVGNKPPKECGD LCPGTMEEKPMCEKTTINNEYNYRCWTTNRCQKMCPSTCGKRACTENNECCHPECLGSCS APDNDTACVACRHYYYAGVCVPACPPNTYRFEGWRCVDRDFCANILSAESSDSEGFVIHD GECMQECPSGFIRNGSQSMYCIPCEGPCPKVCEEEKKTKTIDSVTSAQMLQGCTIFKGNL LINIRRGNNIASELENFMGLIEVVTGYVKIRHSHALVSLSFLKNLRLILGEEQLEGNYSF YVLDNQNLQQLWDWDHRNLTIKAGKMYFAFNPKLCVSEIYRMEEVTGTKGRQSKGDINTR NNGERASCESDVLHFTSTTTSKNRIIITWHRYRPPDYRDLISFTVYYKEAPFKNVTEYDG QDACGSNSWNMVDVDLPPNKDVEPGILLHGLKPWTQYAVYVKAVTLTMVENDHIRGAKSE ILYIRTNASVPSIPLDVLSASNSSSQLIVKWNPPSLPNGNLSYYIVRWQRQPQDGYLYRH NYCSKDKIPIRKYADGTIDIEEVTENPKTEVCGGEKGPCCACPKTEAEKQAEKEEAEYRK VFENFLHNSIFVPRPERKRRDVMQVANTTMSSRSRNTTAADTYNITDPEELETEYPFFES RVDNKERTVISNLRPFTLYRIDIHSCNHEAEKLGCSASNFVFARTMPAEGADDIPGPVTW EPRPENSIFLKWPEPENPNGLILMYEIKYGSQVEDQRECVSRQEYRKYGGAKLNRLNPGN YTARIQATSLSGNGSWTDPVFFYVQAKTGYENFIHLIIALPVAVLLIVGGLVIMLYVFHR KRNNSRLGNGVLYASVNPEYFSAADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKG VVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIME LMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARN CMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGV VLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFL EIISSIKEEMEPGFREVSFYYSEENKLPEPEELDLEPENMESVPLDPSASSSSLPLPDRH SGHKAENGPGPGVLVLRASFDERQPYAHMNGGRKNERALPLPQSSTC >4104 bp ATGAAGTCTGGCTCCGGAGGAGGGTCCCCGACCTCGCTGTGGGGGCTCCTGTTTCTCTCC GCCGCGCTCTCGCTCTGGCCGACGAGTGGAGAAATCTGCGGGCCAGGCATCGACATCCGC AACGACTATCAGCAGCTGAAGCGCCTGGAGAACTGCACGGTGATCGAGGGCTACCTCCAC ATCCTGCTCATCTCCAAGGCCGAGGACTACCGCAGCTACCGCTTCCCCAAGCTCACGGTC ATTACCGAGTACTTGCTGCTGTTCCGAGTGGCTGGCCTCGAGAGCCTCGGAGACCTCTTC CCCAACCTCACGGTCATCCGCGGCTGGAAACTCTTCTACAACTACGCCCTGGTCATCTTC GAGATGACCAATCTCAAGGATATTGGGCTTTACAACCTGAGGAACATTACTCGGGGGGCC ATCAGGATTGAGAAAAATGCTGACCTCTGTTACCTCTCCACTGTGGACTGGTCCCTGATC CTGGATGCGGTGTCCAATAACTACATTGTGGGGAATAAGCCCCCAAAGGAATGTGGGGAC CTGTGTCCAGGGACCATGGAGGAGAAGCCGATGTGTGAGAAGACCACCATCAACAATGAG TACAACTACCGCTGCTGGACCACAAACCGCTGCCAGAAAATGTGCCCAAGCACGTGTGGG AAGCGGGCGTGCACCGAGAACAATGAGTGCTGCCACCCCGAGTGCCTGGGCAGCTGCAGC GCGCCTGACAACGACACGGCCTGTGTAGCTTGCCGCCACTACTACTATGCCGGTGTCTGT GTGCCTGCCTGCCCGCCCAACACCTACAGGTTTGAGGGCTGGCGCTGTGTGGACCGTGAC TTCTGCGCCAACATCCTCAGCGCCGAGAGCAGCGACTCCGAGGGGTTTGTGATCCACGAC GGCGAGTGCATGCAGGAGTGCCCCTCGGGCTTCATCCGCAACGGCAGCCAGAGCATGTAC TGCATCCCTTGTGAAGGTCCTTGCCCGAAGGTCTGTGAGGAAGAAAAGAAAACAAAGACC ATTGATTCTGTTACTTCTGCTCAGATGCTCCAAGGATGCACCATCTTCAAGGGCAATTTG CTCATTAACATCCGACGGGGGAATAACATTGCTTCAGAGCTGGAGAACTTCATGGGGCTC ATCGAGGTGGTGACGGGCTACGTGAAGATCCGCCATTCTCATGCCTTGGTCTCCTTGTCC TTCCTAAAAAACCTTCGCCTCATCCTAGGAGAGGAGCAGCTAGAAGGGAATTACTCCTTC TACGTCCTCGACAACCAGAACTTGCAGCAACTGTGGGACTGGGACCACCGCAACCTGACC ATCAAAGCAGGGAAAATGTACTTTGCTTTCAATCCCAAATTATGTGTTTCCGAAATTTAC CGCATGGAGGAAGTGACGGGGACTAAAGGGCGCCAAAGCAAAGGGGACATAAACACCAGG AACAACGGGGAGAGAGCCTCCTGTGAAAGTGACGTCCTGCATTTCACCTCCACCACCACG TCGAAGAATCGCATCATCATAACCTGGCACCGGTACCGGCCCCCTGACTACAGGGATCTC ATCAGCTTCACCGTTTACTACAAGGAAGCACCCTTTAAGAATGTCACAGAGTATGATGGG CAGGATGCCTGCGGCTCCAACAGCTGGAACATGGTGGACGTGGACCTCCCGCCCAACAAG GACGTGGAGCCCGGCATCTTACTACATGGGCTGAAGCCCTGGACTCAGTACGCCGTTTAC GTCAAGGCTGTGACCCTCACCATGGTGGAGAACGACCATATCCGTGGGGCCAAGAGTGAG ATCTTGTACATTCGCACCAATGCTTCAGTTCCTTCCATTCCCTTGGACGTTCTTTCAGCA TCGAACTCCTCTTCTCAGTTAATCGTGAAGTGGAACCCTCCCTCTCTGCCCAACGGCAAC CTGAGTTACTACATTGTGCGCTGGCAGCGGCAGCCTCAGGACGGCTACCTTTACCGGCAC AATTACTGCTCCAAAGACAAAATCCCCATCAGGAAGTATGCCGACGGCACCATCGACATT GAGGAGGTCACAGAGAACCCCAAGACTGAGGTGTGTGGTGGGGAGAAAGGGCCTTGCTGC GCCTGCCCCAAAACTGAAGCCGAGAAGCAGGCCGAGAAGGAGGAGGCTGAATACCGCAAA GTCTTTGAGAATTTCCTGCACAACTCCATCTTCGTGCCCAGACCTGAAAGGAAGCGGAGA GATGTCATGCAAGTGGCCAACACCACCATGTCCAGCCGAAGCAGGAACACCACGGCCGCA GACACCTACAACATCACCGACCCGGAAGAGCTGGAGACAGAGTACCCTTTCTTTGAGAGC AGAGTGGATAACAAGGAGAGAACTGTCATTTCTAACCTTCGGCCTTTCACATTGTACCGC ATCGATATCCACAGCTGCAACCACGAGGCTGAGAAGCTGGGCTGCAGCGCCTCCAACTTC GTCTTTGCAAGGACTATGCCCGCAGAAGGAGCAGATGACATTCCTGGGCCAGTGACCTGG GAGCCAAGGCCTGAAAACTCCATCTTTTTAAAGTGGCCGGAACCTGAGAATCCCAATGGA TTGATTCTAATGTATGAAATAAAATACGGATCACAAGTTGAGGATCAGCGAGAATGTGTG TCCAGACAGGAATACAGGAAGTATGGAGGGGCCAAGCTAAACCGGCTAAACCCGGGGAAC TACACAGCCCGGATTCAGGCCACATCTCTCTCTGGGAATGGGTCGTGGACAGATCCTGTG TTCTTCTATGTCCAGGCCAAAACAGGATATGAAAACTTCATCCATCTGATCATCGCTCTG CCCGTCGCTGTCCTGTTGATCGTGGGAGGGTTGGTGATTATGCTGTACGTCTTCCATAGA AAGAGAAATAACAGCAGGCTGGGGAATGGAGTGCTGTATGCCTCTGTGAACCCGGAGTAC TTCAGCGCTGCTGATGTGTACGTTCCTGATGAGTGGGAGGTGGCTCGGGAGAAGATCACC ATGAGCCGGGAACTTGGGCAGGGGTCGTTTGGGATGGTCTATGAAGGAGTTGCCAAGGGT GTGGTGAAAGATGAACCTGAAACCAGAGTGGCCATTAAAACAGTGAACGAGGCCGCAAGC ATGCGTGAGAGGATTGAGTTTCTCAACGAAGCTTCTGTGATGAAGGAGTTCAATTGTCAC CATGTGGTGCGATTGCTGGGTGTGGTGTCCCAAGGCCAGCCAACACTGGTCATCATGGAA CTGATGACACGGGGCGATCTCAAAAGTTATCTCCGGTCTCTGAGGCCAGAAATGGAGAAT AATCCAGTCCTAGCACCTCCAAGCCTGAGCAAGATGATTCAGATGGCCGGAGAGATTGCA GACGGCATGGCATACCTCAACGCCAATAAGTTCGTCCACAGAGACCTTGCTGCCCGGAAT TGCATGGTAGCCGAAGATTTCACAGTCAAAATCGGAGATTTTGGTATGACGCGAGATATC TATGAGACAGACTATTACCGGAAAGGAGGCAAAGGGCTGCTGCCCGTGCGCTGGATGTCT CCTGAGTCCCTCAAGGATGGAGTCTTCACCACTTACTCGGACGTCTGGTCCTTCGGGGTC GTCCTCTGGGAGATCGCCACACTGGCCGAGCAGCCCTACCAGGGCTTGTCCAACGAGCAA GTCCTTCGCTTCGTCATGGAGGGCGGCCTTCTGGACAAGCCAGACAACTGTCCTGACATG CTGTTTGAACTGATGCGCATGTGCTGGCAGTATAACCCCAAGATGAGGCCTTCCTTCCTG GAGATCATCAGCAGCATCAAAGAGGAGATGGAGCCTGGCTTCCGGGAGGTCTCCTTCTAC TACAGCGAGGAGAACAAGCTGCCCGAGCCGGAGGAGCTGGACCTGGAGCCAGAGAACATG GAGAGCGTCCCCCTGGACCCCTCGGCCTCCTCGTCCTCCCTGCCACTGCCCGACAGACAC TCAGGACACAAGGCCGAGAACGGCCCCGGCCCTGGGGTGCTGGTCCTCCGCGCCAGCTTC GACGAGAGACAGCCTTACGCCCACATGAACGGGGGCCGCAAGAACGAGCGGGCCTTGCCG CTGCCCCAGTCTTCGACCTGCTGA PF07714 Pkinase_Tyr PF00041 fn3 PF00757 Furin-like PF01030 Recep_L_domain component cell component membrane function epidermal growth factor receptor activity function protein-tyrosine kinase activity function nucleotide binding function ATP binding function purine nucleotide binding function transferase activity, transferring phosphorus-containing groups function adenyl nucleotide binding function kinase activity function binding function transferase activity function protein kinase activity function catalytic activity function transmembrane receptor protein tyrosine kinase activity process transmembrane receptor protein tyrosine kinase signaling pathway process biopolymer metabolism process signal transduction process biopolymer modification process cell surface receptor linked signal transduction process protein modification process physiological process process protein amino acid phosphorylation process metabolism process cellular process process enzyme linked receptor protein signaling pathway process macromolecule metabolism process cell communication "
drug:(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol	" experimental This compound belongs to the benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom). Benzazepines Organic Compounds Heterocyclic Compounds Benzazepines Pteridines and Derivatives Aminopyrimidines and Derivatives Phenols and Derivatives Azepines Primary Aromatic Amines Pyrazines Tertiary Amines Enols Polyamines aminopyrimidine azepine phenol derivative pyrimidine primary aromatic amine benzene pyrazine tertiary amine enol polyamine amine primary amine organonitrogen compound logP 2.44 ALOGPS logS -3.3 ALOGPS Water Solubility 1.88e-01 g/l ALOGPS logP 2.33 ChemAxon IUPAC Name (1S)-2-[(2,4-diaminopteridin-6-yl)methyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7,9,11,14-hexaen-6-ol ChemAxon Traditional IUPAC Name (1S)-2-[(2,4-diaminopteridin-6-yl)methyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7,9,11,14-hexaen-6-ol ChemAxon Molecular Weight 385.4219 ChemAxon Monoisotopic Weight 385.165108265 ChemAxon SMILES [H][C@]12C=CCC=C1C=CC1=CC(O)=CC=C1N2CC1=NC2=C(N)N=C(N)N=C2N=C1 ChemAxon Molecular Formula C21H19N7O ChemAxon InChI InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1 ChemAxon InChIKey InChIKey=PCBWLKUEKANDCL-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 127.07 ChemAxon Refractivity 117.42 ChemAxon Polarizability 39.75 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 10.16 ChemAxon pKa (strongest basic) 3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937152 PubChem Substance 99444919 PDB Q22 BE0000330 Dihydrofolate reductase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dihydrofolate reductase Coenzyme transport and metabolism DHFR 5q11.2-q13.2 None 7.6 21322.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2861 GenAtlas DHFR GeneCards DHFR GenBank Gene Database J00140 GenBank Protein Database 182724 UniProtKB P00374 UniProt Accession DYR_HUMAN EC 1.5.1.3 >Dihydrofolate reductase VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSI PEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSV YKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFE VYEKND >564 bp ATGGTTGGTTCGCTAAACTGCATCGTCGCTGTGTCCCAGAACATGGGCATCGGCAAGAAC GGGGACCTGCCCTGGCCACCGCTCAGGAATGAATTCAGATATTTCCAGAGAATGACCACA ACCTCTTCAGTAGAAGGTAAACAGAATCTGGTGATTATGGGTAAGAAGACCTGGTTCTCC ATTCCTGAGAAGAATCGACCTTTAAAGGGTAGAATTAATTTAGTTCTCAGCAGAGAACTC AAGGAACCTCCACAAGGAGCTCATTTTCTTTCCAGAAGTCTAGATGATGCCTTAAAACTT ACTGAACAACCAGAATTAGCAAATAAAGTAGACATGGTCTGGATAGTTGGTGGCAGTTCT GTTTATAAGGAAGCCATGAATCACCCAGGCCATCTTAAACTATTTGTGACAAGGATCATG CAAGACTTTGAAAGTGACACGTTTTTTCCAGAAATTGATTTGGAGAAATATAAACTTCTG CCAGAATACCCAGGTGTTCTCTCTGATGTCCAGGAGGAGAAAGGCATTAAGTACAAATTT GAAGTATATGAGAAGAATGATTAA PF00186 DHFR_1 function dihydrofolate reductase activity function cofactor binding function coenzyme binding function NADP binding function binding function catalytic activity function oxidoreductase activity, acting on the CH-NH group of donors function oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor function oxidoreductase activity process glycine biosynthesis process serine family amino acid metabolism process physiological process process glycine metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process metabolism process nucleotide metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process nucleotide biosynthesis "
drug:(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate	" experimental This compound belongs to the phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Phenanthrenes and Derivatives Organic Compounds Benzenoids Phenanthrenes and Derivatives Isoquinolones and Derivatives Tetralins Piperidinediones Delta Lactams Pyridines and Derivatives Benzene and Substituted Derivatives N-substituted Carboxylic Acid Imides Organic Sulfites Sulfuric Acid Amide Esters Tertiary Carboxylic Acid Amides Tertiary Amines Carboxylic Acids Polyamines isoquinolone tetralin piperidinedione delta-lactam piperidinone pyridine piperidine carboxylic acid imide, n-substituted sulfuric acid amide ester benzene tertiary carboxylic acid amide carboxylic acid imide sulfuric acid derivative organic sulfite carboxamide group tertiary amine lactam carboxylic acid derivative polyamine carboxylic acid amine organonitrogen compound logP 2.65 ALOGPS logS -4.2 ALOGPS Water Solubility 2.87e-02 g/l ALOGPS logP 2.4 ChemAxon IUPAC Name (1R,2S,7S,10S)-7-methyl-4,6-dioxo-5-(pyridin-3-ylmethyl)-5-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-11(16),12,14-trien-14-yl sulfamate ChemAxon Traditional IUPAC Name (1R,2S,7S,10S)-7-methyl-4,6-dioxo-5-(pyridin-3-ylmethyl)-5-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-11(16),12,14-trien-14-yl sulfamate ChemAxon Molecular Weight 469.553 ChemAxon Monoisotopic Weight 469.167141679 ChemAxon SMILES [H][C@]12CC[C@]3(C)C(=O)N(CC4=CC=CN=C4)C(=O)C[C@@]3([H])[C@]1([H])CCC1=C2C=CC(OS(N)(=O)=O)=C1 ChemAxon Molecular Formula C24H27N3O5S ChemAxon InChI InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1 ChemAxon InChIKey InChIKey=LSJKARAMQNGZDF-YOEKFXIASA-N ChemAxon Polar Surface Area (PSA) 119.66 ChemAxon Refractivity 121.2 ChemAxon Polarizability 49.05 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 10.85 ChemAxon pKa (strongest basic) 4.81 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9912519 PubChem Substance 99444889 ChemSpider 8088170 PDB POF BE0000322 Carbonic anhydrase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carbonic anhydrase 2 Inorganic ion transport and metabolism Reversible hydration of carbon dioxide CA2 8q22 Cytoplasm None 7.47 29115.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1373 GenAtlas CA2 GeneCards CA2 GenBank Gene Database M77181 GenBank Protein Database 179780 UniProtKB P00918 UniProt Accession CAH2_HUMAN CA-II Carbonate dehydratase II Carbonic anhydrase C Carbonic anhydrase II EC 4.2.1.1 >Carbonic anhydrase 2 SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILN NGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLV HWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPR GLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMV DNWRPAQPLKNRQIKASFK >783 bp ATGTCCCATCACTGGGGGTACGGCAAACACAACGGACCTGAGCACTGGCATAAGGACTTC CCCATTGCCAAGGGAGAGCGCCAGTCCCCTGTTGACATCGACACTCATACAGCCAAGTAT GACCCTTCCCTGAAGCCCCTGTCTGTTTCCTATGATCAAGCAACTTCCCTGAGGATCCTC AACAATGGTCATGCTTTCAACGTGGAGTTTGATGACTCTCAGGACAAAGCAGTGCTCAAG GGAGGACCCCTGGATGGCACTTACAGATTGATTCAGTTTCACTTTCACTGGGGTTCACTT GATGGACAAGGTTCAGAGCATACTGTGGATAAAAAGAAATATGCTGCAGAACTTCACTTG GTTCACTGGAACACCAAATATGGGGATTTTGGGAAAGCTGTGCAGCAACCTGATGGACTG GCCGTTCTAGGTATTTTTTTGAAGGTTGGCAGCGCTAAACCGGGCCTTCAGAAAGTTGTT GATGTGCTGGATTCCATTAAAACAAAGGGCAAGAGTGCTGACTTCACTAACTTCGATCCT CGTGGCCTCCTTCCTGAATCCTTGGATTACTGGACCTACCCAGGCTCACTGACCACCCCT CCTCTTCTGGAATGTGTGACCTGGATTGTGCTCAAGGAACCCATCAGCGTCAGCAGCGAG CAGGTGTTGAAATTCCGTAAACTTAACTTCAATGGGGAGGGTGAACCCGAAGAACTGATG GTGGACAACTGGCGCCCAGCTCAGCCACTGAAGAACAGGCAAATCAAAGCTTCCTTCAAA TAA PF00194 Carb_anhydrase function lyase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function carbon-oxygen lyase activity function binding function hydro-lyase activity function carbonate dehydratase activity function catalytic activity process physiological process process one-carbon compound metabolism process metabolism process cellular metabolism "
drug:(4ar,6s,8ar)-11-[8-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Octyl]-6-Hydroxy-3-Methoxy-5,6,9,10-Tetrahydro-4ah-[1]Benzofuro[3a,3,2-Ef][2]Benzazepin-11-Ium	" experimental This compound belongs to the benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom). Benzazepines Organic Compounds Heterocyclic Compounds Benzazepines Isoindolones Isoindoles Benzofurans Anisoles Alkyl Aryl Ethers Azepines N-substituted Carboxylic Acid Imides Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Alcohols Carboxylic Acids Polyamines Isoindlines isoindoline isoindole or derivative isoindole benzofuran phenol ether anisole azepine alkyl aryl ether carboxylic acid imide, n-substituted benzene tertiary carboxylic acid amide carboxylic acid imide carboxamide group secondary alcohol tertiary amine polyamine ether carboxylic acid derivative carboxylic acid amine alcohol organonitrogen compound logP 1.37 ALOGPS logS -6.8 ALOGPS Water Solubility 9.86e-05 g/l ALOGPS logP 0.76 ChemAxon IUPAC Name (1R,12R,14S)-4-[8-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)octyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-4,6,8,10(17),15-pentaen-4-ium ChemAxon Traditional IUPAC Name (1R,12R,14S)-4-[8-(1,3-dioxoisoindol-2-yl)octyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-4,6,8,10(17),15-pentaen-4-ium ChemAxon Molecular Weight 529.6466 ChemAxon Monoisotopic Weight 529.270247304 ChemAxon SMILES COC1=CC=C2C=[N+](CCCCCCCCN3C(=O)C4=CC=CC=C4C3=O)CC[C@]34C=C[C@@H](O)C[C@H]3OC1=C24 ChemAxon Molecular Formula C32H37N2O5 ChemAxon InChI InChI=1S/C32H37N2O5/c1-38-26-13-12-22-21-33(19-16-32-15-14-23(35)20-27(32)39-29(26)28(22)32)17-8-4-2-3-5-9-18-34-30(36)24-10-6-7-11-25(24)31(34)37/h6-7,10-15,21,23,27,35H,2-5,8-9,16-20H2,1H3/q+1/t23-,27-,32-/m1/s1 ChemAxon InChIKey InChIKey=VLGAHTYYCHWLNI-YYKZIPJASA-N ChemAxon Polar Surface Area (PSA) 79.08 ChemAxon Refractivity 163.57 ChemAxon Polarizability 60.36 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.81 ChemAxon pKa (strongest basic) -2.9 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 21158810 PubChem Substance 46504838 BindingDB 10406 PDB GL8 BE0000426 Acetylcholinesterase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acetylcholinesterase Lipid transport and metabolism Rapidly hydrolyzes choline released into the synapse ACHE 7q22 Cytoplasmic None 6.24 67797.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:108 GenAtlas ACHE GeneCards ACHE GenBank Gene Database M55040 GenBank Protein Database 177975 UniProtKB P22303 UniProt Accession ACES_HUMAN Acetylcholinesterase precursor AChE EC 3.1.1.7 >Acetylcholinesterase precursor MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPV SAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPN RELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSM NYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASV GMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTEL VACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG VVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPE DPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGY EIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQ YVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKN QFDHYSKQDRCSDL >1845 bp ATGAGGCCCCCGCAGTGTCTGCTGCACACGCCTTCCCTGGCTTCCCCACTCCTTCTCCTC CTCCTCTGGCTCCTGGGTGGAGGAGTGGGGGCTGAGGGCCGGGAGGATGCAGAGCTGCTG GTGACGGTGCGTGGGGGCCGGCTGCGGGGCATTCGCCTGAAGACCCCCGGGGGCCCTGTC TCTGCTTTCCTGGGCATCCCCTTTGCGGAGCCACCCATGGGACCCCGTCGCTTTCTGCCA CCGGAGCCCAAGCAGCCTTGGTCAGGGGTGGTAGACGCTACAACCTTCCAGAGTGTCTGC TACCAATATGTGGACACCCTATACCCAGGTTTTGAGGGCACCGAGATGTGGAACCCCAAC CGTGAGCTGAGCGAGGACTGCCTGTACCTCAACGTGTGGACACCATACCCCCGGCCTACA TCCCCCACCCCTGTCCTCGTCTGGATCTATGGGGGTGGCTTCTACAGTGGGGCCTCCTCC TTGGACGTGTACGATGGCCGCTTCTTGGTACAGGCCGAGAGGACTGTGCTGGTGTCCATG AACTACCGGGTGGGAGCCTTTGGCTTCCTGGCCCTGCCGGGGAGCCGAGAGGCCCCGGGC AATGTGGGTCTCCTGGATCAGAGGCTGGCCCTGCAGTGGGTGCAGGAGAACGTGGCAGCC TTCGGGGGTGACCCGACATCAGTGACGCTGTTTGGGGAGAGCGCGGGAGCCGCCTCGGTG GGCATGCACCTGCTGTCCCCGCCCAGCCGGGGCCTGTTCCACAGGGCCGTGCTGCAGAGC GGTGCCCCCAATGGACCCTGGGCCACGGTGGGCATGGGAGAGGCCCGTCGCAGGGCCACG CAGCTGGCCCACCTTGTGGGCTGTCCTCCAGGCGGCACTGGTGGGAATGACACAGAGCTG GTAGCCTGCCTTCGGACACGACCAGCGCAGGTCCTGGTGAACCACGAATGGCACGTGCTG CCTCAAGAAAGCGTCTTCCGGTTCTCCTTCGTGCCTGTGGTAGATGGAGACTTCCTCAGT GACACCCCAGAGGCCCTCATCAACGCGGGAGACTTCCACGGCCTGCAGGTGCTGGTGGGT GTGGTGAAGGATGAGGGCTCGTATTTTCTGGTTTACGGGGCCCCAGGCTTCAGCAAAGAC AACGAGTCTCTCATCAGCCGGGCCGAGTTCCTGGCCGGGGTGCGGGTCGGGGTTCCCCAG GTAAGTGACCTGGCAGCCGAGGCTGTGGTCCTGCATTACACAGACTGGCTGCATCCCGAG GACCCGGCACGCCTGAGGGAGGCCCTGAGCGATGTGGTGGGCGACCACAATGTCGTGTGC CCCGTGGCCCAGCTGGCTGGGCGACTGGCTGCCCAGGGTGCCCGGGTCTACGCCTACGTC TTTGAACACCGTGCTTCCACGCTCTCCTGGCCCCTGTGGATGGGGGTGCCCCACGGCTAC GAGATCGAGTTCATCTTTGGGATCCCCCTGGACCCCTCTCGAAACTACACGGCAGAGGAG AAAATCTTCGCCCAGCGACTGATGCGATACTGGGCCAACTTTGCCCGCACAGGGGATCCC AATGAGCCCCGAGACCCCAAGGCCCCACAATGGCCCCCGTACACGGCGGGGGCTCAGCAG TACGTTAGTCTGGACCTGCGGCCGCTGGAGGTGCGGCGGGGGCTGCGCGCCCAGGCCTGC GCCTTCTGGAACCGCTTCCTCCCCAAATTGCTCAGCGCCACCGACACGCTCGACGAGGCG GAGCGCCAGTGGAAGGCCGAGTTCCACCGCTGGAGCTCCTACATGGTGCACTGGAAGAAC CAGTTCGACCACTACAGCAAGCAGGATCGCTGCTCAGACCTGTGA PF00135 COesterase function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity function hydrolase activity "
drug:(4e)-4-Aminohex-4-Enoic Acid	" experimental This compound belongs to the gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Gamma Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Unsaturated Fatty Acids Polyamines Enamines Carboxylic Acids Enolates carboxylic acid enolate enamine polyamine amine organonitrogen compound logP 0.41 ALOGPS logS -0.39 ALOGPS Water Solubility 5.24e+01 g/l ALOGPS logP -2.1 ChemAxon IUPAC Name (4Z)-4-aminohex-4-enoic acid ChemAxon Traditional IUPAC Name (4Z)-4-aminohex-4-enoic acid ChemAxon Molecular Weight 129.157 ChemAxon Monoisotopic Weight 129.078978601 ChemAxon SMILES C\C=C(/N)CCC(O)=O ChemAxon Molecular Formula C6H11NO2 ChemAxon InChI InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/b5-2- ChemAxon InChIKey InChIKey=KQFBUAIXCIGKAP-DJWKRKHSSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 35.89 ChemAxon Polarizability 13.7 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.6 ChemAxon pKa (strongest basic) 7.06 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 15107208 PubChem Substance 46504946 ChemSpider 21239254 PDB GEG BE0000253 4-aminobutyrate aminotransferase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 4-aminobutyrate aminotransferase, mitochondrial Amino acid transport and metabolism Catalyzes the conversion of gamma-aminobutyrate and L- beta-aminoisobutyrate to succinate semialdehyde and methylmalonate semialdehyde, respectively. Can also convert delta-aminovalerate and beta-alanine ABAT 16p13.2 Mitochondrion; mitochondrial matrix None 8.04 56440.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:23 GenAtlas ABAT GeneCards ABAT GenBank Gene Database L32961 GenBank Protein Database 602705 UniProtKB P80404 UniProt Accession GABT_HUMAN (S)-3-amino-2-methylpropionate transaminase 4-aminobutyrate aminotransferase, mitochondrial precursor EC 2.6.1.19 EC 2.6.1.22 GABA aminotransferase GABA transaminase GABA-AT GABA-T Gamma-amino-N-butyrate transaminase L-AIBAT >4-aminobutyrate aminotransferase, mitochondrial precursor MASMLLAQRLACSFQHSYRLLVPGSRHISQAAAKVDVEFDYDGPLMKTEVPGPRSQELMK QLNIIQNAEAVHFFCNYEESRGNYLVDVDGNRMLDLYSQISSVPIGYSHPALLKLIQQPQ NASMFVNRPALGILPPENFVEKLRQSLLSVAPKGMSQLITMACGSCSNENALKTIFMWYR SKERGQRGFSQEELETCMINQAPGCPDYSILSFMGAFHGRTMGCLATTHSKAIHKIDIPS FDWPIAPFPRLKYPLEEFVKENQQEEARCLEEVEDLIVKYRKKKKTVAGIIVEPIQSEGG DNHASDDFFRKLRDIARKHGCAFLVDEVQTGGGCTGKFWAHEHWGLDDPADVMTFSKKMM TGGFFHKEEFRPNAPYRIFNTWLGDPSKNLLLAEVINIIKREDLLNNAAHAGKALLTGLL DLQARYPQFISRVRGRGTFCSFDTPDDSIRNKLILIARNKGVVLGGCGDKSIRFRPTLVF RDHHAHLFLNIFSDILADFK >1503 bp ATGGCCTCCATGTTGCTCGCCCAGCGGCTGGCCTGCAGCTTCCAGCACACGTACCGCCTG CTGGTGCCTGGATCCAGACACATTAGTCAAGCTGCAGCCAAAGTCGACGTTGAATTTGAT TATGATGGGCCTCTGATGAAGACGGAAGTCCCAGGGCCTAGATCTCAGGAGTTAATGAAA CAGCTGAATATAATTCAGAATGCAGAGGCTGTGCATTTTTTCTGCAATTACGAAGAGAGC CGAGGCAATTACCTGGTTGATGTGGACGGCAACCGAATGCTGGATCTTTATTCCCAGATC TCCTCTGTTCCCATAGGTTACAGCGACCCGGCCCTCGTGAAACTCATCCAACAGCCACAA AATGCGAGCATGTTTGTCAACAGACCCGCCCTCGAAATCCTGCCTCCGGAGAACTTTGTG GAGAAGCTCCGGCAGTCCTTGCTCTCGGTGGCTCCCAAAGGGATGTCCCAGCTCATCACC ATGGCCTGCGGCTCCTGCTCCAATGAAAACGCCTTAAAGACCATCTTCATGTGGTACCGG AGCAAGGAAAGAGGGCAGAGGGGATTCTCCAAAGAGGAGCTGGAGACGTGCATGATTAAC CAGGCCCCCTGGTGCCCCGACTACAGCATCCTCTCCTTCATGGGTTCCTTCCATGGGAGG ACCATGGGTTGCTTAGCGACCACGCACTCTAAAGCCATTCACAAGATCGATATCCCTTCC TTTGACTGGCCCATCGCACCGTTCCCACGGCTGAAATACCCTCTGGAAGAGTTTGTGAAA GAGAACCAACAGGAAGAGGCCGGCTGTCTGGAAGAGGTTGAGGATCTGATTGTGAAATAT CGAAAAAAGAAGAAGACGGTGGCCGGGATCATCGTGGAGCCCATCCAGTCCGAGGGTGGA GACAACCATGCATCCGATGACTTCTTTCGGAAGCTGAGAGACATCGCCAGGAAGCACTGC TGCGCCTTCTTGGTGGACGAGGTCCAGACCGGAGGAGGCTGCACGGGCAAGTTCTGGGCC CATGAGCACTGGGGCCTGGATGACCCAGCAGACGTGATGACCTTCAGCAAGAAGATGATG ACTGGGGGCTTCTTCCTCAAGGAGGAGTTCAGGCCTAATGCTCCCTACCGGATCTTCAAC ACGTGGCTGGGGGACCCGTCCAAGAACCTGTTGCTGGCTGAGGTCATCAACATCATCAAG CGGGAGGACCTGCTAAATAATGCAGCCCATGCCGGGAAGGCCCTGCTCACAGGACTGCTG GACCTCCAGGCCCGGTACCCCCAGTTCATCAGCAGGGTGAGAGGACGAGGCACCTTTTGC TCCTTCGATACTCCCGATGATTCCATACGGAATAAGCTCATTTTAATTGCCAGAAACAAA GGTGTGGTGTTGGGTGGCTGTGGTGACAAATCCATTCGTTTCCGTCCCACGCTGGTGTTC AGGGATCACCACGCTCACCTGTTCCTCAATATTTTCAGTGACATCTTAGCAGACTTCAAG TAA PF00202 Aminotran_3 function catalytic activity function vitamin binding function pyridoxal phosphate binding function transferase activity function transferase activity, transferring nitrogenous groups function binding function transaminase activity function 4-aminobutyrate transaminase activity process gamma-aminobutyric acid metabolism process metabolism process cellular metabolism process amino acid and derivative metabolism process amino acid derivative metabolism process physiological process "
drug:(4e,8e,12z,16z)-N,N,4,8,13,17,21-Heptamethyldocosa-4,8,12,16,20-Pentaen-1-Amine	" experimental This compound belongs to the sesterterpenes. These are terpenes compsed of five consecutive isoprene units. Sesterterpenes Organic Compounds Lipids Prenol Lipids Sesterterpenes Tertiary Amines Polyamines tertiary amine polyamine amine organonitrogen compound logP 8 ALOGPS logS -5.7 ALOGPS Water Solubility 8.91e-04 g/l ALOGPS logP 8.92 ChemAxon IUPAC Name dimethyl[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-yl]amine ChemAxon Traditional IUPAC Name dimethyl[(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-yl]amine ChemAxon Molecular Weight 413.7219 ChemAxon Monoisotopic Weight 413.402150637 ChemAxon SMILES CN(C)CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C ChemAxon Molecular Formula C29H51N ChemAxon InChI InChI=1S/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+ ChemAxon InChIKey InChIKey=OBYAAZRQFIVRJS-GUUMBNHASA-N ChemAxon Polar Surface Area (PSA) 3.24 ChemAxon Refractivity 143.67 ChemAxon Polarizability 56.36 ChemAxon Rotatable Bond Count 16 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 9.86 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 448904 PubChem Substance 46504566 PDB SQA BE0001553 Squalene--hopene cyclase Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Squalene--hopene cyclase Lipid transport and metabolism Catalyzes the cyclization of squalene into hopene shc Cell membrane; peripheral membrane protein None 5.17 71571.0 Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) GenBank Gene Database M73834 GenBank Protein Database 987617 UniProtKB P33247 UniProt Accession SQHC_ALIAD EC 5.4.99.17 >Squalene--hopene cyclase MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDR MEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQ GGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIV MSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAA EIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYG GWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKP GGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAY DVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQK PDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSY EDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTG FPGDFYLGYTMYRHVFPTLALGRYKQAIERR >1896 bp ATGGCTGAGCAGTTGGTGGAAGCGCCGGCCTACGCGCGGACGCTGGATCGCGCGGTGGAG TATCTCCTCTCCTGCCAAAAGGACGAAGGCTACTGGTGGGGGCCGCTTCTGAGCAACGTC ACGATGGAAGCGGAGTACGTCCTCTTGTGCCACATTCTCGATCGCGTCGATCGGGATCGC ATGGAGAAGATCCGGCGGTACCTGTTGCACGAGCAGCGCGAGGACGGCACGTGGGCCCTG TACCCGGGTGGGCCGCCGGACCTCGACACGACCATCGAGGCGTACGTCGCGCTCAAGTAT ATCGGCATGTCGCGCGACGAGGAGCCGATGCAGAAGGCGCTCCGGTTCATTCAGAGCCAG GGCGGGATCGAGTCGTCGCGCGTGTTCACGCGGATGTGGCTGGCGCTGGTGGGAGAATAT CCGTGGGAGAAGGTGCCCATGGTCCCGCCGGAGATCATGTTCCTCGGCAAGCGCATGCCG CTCAACATCTACGAGTTTGGCTCGTGGGCTCGGGCGACCGTCGTGGCGCTCTCGATTGTG ATGAGCCGCCAGCCGGTGTTCCCGCTGCCCGAGCGGGCGCGCGTGCCCGAGCTGTACGAG ACCGACGTGCCTCCGCGCCGGCGCGGCGCCAAGGGAGGGGGTGGGTGGATCTTCGACGCG CTCGACCGGGCGCTGCACGGGTATCAGAAGCTGTCGGTGCACCCGTTCCGCCGCGCGGCC GAGATCCGCGCCTTGGACTGGTTGCTCGAGCGCCAGGCCGGAGACGGCAGCTGGGGCGGG ATTCAGCCGCCTTGGTTTTACGCGCTCATCGCGCTCAAGATTCTCGACATGACGCAGCAT CCGGCGTTCATCAAGGGCTGGGAAGGTCTAGAGCTGTACGGCGTGGAGCTGGATTACGGA GGATGGATGTTTCAGGCTTCCATCTCGCCGGTGTGGGACACGGGCCTCGCCGTGCTCGCG CTGCGCGCTGCGGGGCTTCCGGCCGATCACGACCGCTTGGTCAAGGCGGGCGAGTGGCTG TTGGACCGGCAGATCACGGTTCCGGGCGACTGGGCGGTGAAGCGCCCGAACCTCAAGCCG GGCGGGTTCGCGTTCCAGTTCGACAACGTGTACTACCCGGACGTGGACGACACGGCCGTC GTGGTGTGGGCGCTCAACACCCTGCGCTTGCCGGACGAGCGCCGCAGGCGGGACGCCATG ACGAAGGGATTCCGCTGGATTGTCGGCATGCAGAGCTCGAACGGCGGTTGGGGCGCCTAC GACGTCGACAACACGAGCGATCTCCCGAACCACATCCCGTTCTGCGACTTCGGCGAAGTG ACCGATCCGCCGTCAGAGGACGTCACCGCCCACGTGCTCGAGTGTTTCGGCAGCTTCGGG TACGATGACGCCTGGAAGGTCATCCGGCGCGCGGTGGAATATCTCAAGCGGGAGCAGAAG CCGGACGGCAGCTGGTTCGGTCGTTGGGGCGTCAATTACCTCTACGGCACGGGCGCGGTG GTGTCGGCGCTGAAGGCGGTCGGGATCGACACGCGCGAGCCGTACATTCAAAAGGCGCTC GACTGGGTCGAGCAGCATCAGAACCCGGACGGCGGCTGGGGCGAGGACTGCCGCTCGTAC GAGGATCCGGCGTACGCGGGTAAGGGCGCGAGCACCCCGTCGCAGACGGCCTGGGCGCTG ATGGCGCTCATCGCGGGCGGCAGGGCGGAGTCCGAGGCCGCGCGCCGCGGCGTGCAATAC CTCGTGGAGACGCAGCGCCCGGACGGCGGCTGGGATGAGCCGTACTACACCGGCACGGCT TCCCCAGGGGATTTCTACCTCGGCTACACCATGTACCGCCACGTGTTTCCGACGCTCGCG CTCGGCCGCTACAAGCAAGCCATCGAGCGCAGGTGA PF00432 Prenyltrans function catalytic activity function lyase activity process physiological process process metabolism "
drug:(4r)-2-Methylpentane-2,4-Diol	" experimental This compound belongs to the tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Tertiary Alcohols Organic Compounds Organooxygen Compounds Alcohols and Polyols Tertiary Alcohols Secondary Alcohols Polyamines secondary alcohol polyamine logP 0.34 ALOGPS logS 0.14 ALOGPS Water Solubility 1.62e+02 g/l ALOGPS logP -0.035 ChemAxon IUPAC Name (4S)-2-methylpentane-2,4-diol ChemAxon Traditional IUPAC Name 2-methyl-2,4-pentanediol ChemAxon Molecular Weight 118.1742 ChemAxon Monoisotopic Weight 118.099379692 ChemAxon SMILES C[C@H](O)CC(C)(C)O ChemAxon Molecular Formula C6H14O2 ChemAxon InChI InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1 ChemAxon InChIKey InChIKey=SVTBMSDMJJWYQN-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 40.46 ChemAxon Refractivity 32.89 ChemAxon Polarizability 13.54 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 15.12 ChemAxon pKa (strongest basic) -2.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5288834 PubChem Substance 46507494 PDB MRD BE0003131 1-pyrroline-5-carboxylate dehydrogenase Thermus thermophilus unknown 1-pyrroline-5-carboxylate dehydrogenase Involved in 1-pyrroline-5-carboxylate dehydrogenase activity None 5.51 57046.0 Thermus thermophilus UniProtKB P83849 UniProt Accession P83849_THETH >1-pyrroline-5-carboxylate dehydrogenase MTVEPFRNEPIETFQTEEARRAMREALRRVREEFGRHYPLYIGGEWVDTKERMVSLNPSA PSEVVGTTAKAGKAEAEAALEAAWKAFKTWKDWPQEDRSRLLLKAAALMRRRKRELEATL VYEVGKNWVEASADVAEAIDFIEYYARAALRYRYPAVEVVPYPGEDNESFYVPLGAGVVI APWNFPVAIFTGMIVGPVAVGNTVIAKPAEDAVVVGAKVFEIFHEAGFPPGVVNFLPGVG EEVGAYLVEHPRIRFINFTGSLEVGLKIYEAAGRLAPGQTWFKRAYVETGGKNAIIVDET ADFDLAAEGVVVSAYGFQGQKCSAASRLILTQGAYEPVLERVLKRAERLSVGPAEENPDL GPVVSAEQERKVLSYIEIGKNEGQLVLGGKRLEGEGYFIAPTVFTEVPPKARIAQEEIFG PVLSVIRVKDFAEALEVANDTPYGLTGGVYSRKREHLEWARREFHVGNLYFNRKITGALV GVQPFGGFKLSGTNAKTGALDYLRLFLEMKAVAERF PF00171 Aldedh function 1-pyrroline-5-carboxylate dehydrogenase activity function oxidoreductase activity function oxidoreductase activity, acting on the CH-NH group of donors function oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process glutamine family amino acid metabolism process proline metabolism process physiological process process proline biosynthesis BE0001225 Xylose isomerase Streptomyces rubiginosus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Xylose isomerase Carbohydrate transport and metabolism Involved in D-xylose catabolism xylA Cytoplasm None 4.78 43228.0 Streptomyces rubiginosus GenBank Gene Database M73789 GenBank Protein Database 153534 UniProtKB P24300 UniProt Accession XYLA_STRRU EC 5.3.1.5 >Xylose isomerase MNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVRRLAELGAHGVTFHDDDLIP FGSSDSEREEHVKRFRQALDDTGMKVPMATTNLFTHPVFKDGGFTANDRDVRRYALRKTI RNIDLAVELGAETYVAWGGREGAESGGAKDVRDALDRMKEAFDLLGEYVTSQGYDIRFAI EPKPNEPRGDILLPTVGHALAFIERLERPELYGVNPEVGHEQMAGLNFPHGIAQALWAGK LFHIDLNGQNGIKYDQDLRFGAGDLRAAFWLVDLLESAGYSGPRHFDFKPPRTEDFDGVW ASAAGCMRNYLILKERAAAFRADPEVQEALRASRLDELARPTAADGLQALLDDRSAFEEF DVDAAAARGMAFERLDQLAMDHLLGARG >1167 bp ATGAACTACCAGCCCACCCCCGAGGACAGGTTCACCTTCGGACTGTGGACCGTCGGCTGG CAGGGACGGGACCCCTTCGGTGACGCCACGCGGCGCGCCCTCGACCCGGTCGAGTCGGTG CGGCGGCTGGCCGAGCTGGGCGCCCACGGCGTCACGTTCCACGACGACGACCTCATCCCC TTCGGCTCCAGCGACAGCGAGCGCGAGGAGCACGTCAAGCGGTTCCGGCAGGCGCTGGAC GACACCGGCATGAAGGTGCCGATGGCCACCACCAACCTGTTCACCCACCCGGTGTTCAAG GACGGCGGCTTCACCGCCAACGACCGCGACGTGCGCCGCTACGCCCTGCGCAAGACCATC CGCAACATCGACCTCGCGGTCGAGCTCGGCGCCGAGACCTATGTGGCCTGGGGCGGCCGC GAGGGTGCCGAGTCGGGTGGCGCCAAGGACGTGCGGGACGCCCTCGACCGCATGAAGGAG GCCTTCGACCTGCTCGGCGAGTACGTCACCTCCCAGGGCTACGACATCCGCTTCGCCATC GAGCCCAAGCCGAACGAGCCGCGCGGCGACATCCTGCTCCCCACCGTCGGCCACGCCCTG GCGTTCATCGAGCGCCTGGAGCGACCGGAGCTGTACGGCGTGAACCCCGAGGTCGGCCAC GAGCAGATGGCCGGGCTGAACTTCCCGCACGGCATCGCGCAGGCGCTGTGGGCGGGCAAG CTGTTCCACATCGACCTCAACGGCCAGAACGGCATCAAGTACGACCAGGACCTCCGCTTC GGCGCGGGCGACCTGCGGGCCGCGTTCTGGCTGGTGGACCTGCTGGAGTCGGCCGGCTAC AGCGGCCCGCGGCACTTCGACTTCAAGCCGCCGCGGACCGAGGACTTCGACGGGGTGTGG GCCTCGGCGGCCGGCTGCATGCGCAACTACCTGATCCTCAAGGAGCGTGCGGCGGCCTTC CGCGCCGACCCCGAGGTGCAGGAGGCGCTGCGCGCGTCCCGTCTGGACGAGCTGGCCCGG CCCACGGCGGCCGACGGTCTGCAGGCCCTGCTCGACGACCGGTCCGCCTTCGAGGAGTTC GACGTCGACGCGGCGGCGGCCCGTGGGATGGCCTTCGAGCGCCTGGACCAGCTGGCGATG GACCACCTGCTGGGCGCCCGGGGCTGA PF01261 AP_endonuc_2 function isomerase activity function intramolecular oxidoreductase activity function intramolecular oxidoreductase activity, interconverting aldoses and ketoses function xylose isomerase activity function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "
drug:(4r)-7aza-7,8-Dihydrolimonene	" experimental This compound belongs to the tertiary amines. These are amines having the nitrogen atom linked to exactly three hydrocarbyl groups. Tertiary Amines Organic Compounds Organonitrogen Compounds Amines Tertiary Amines Polyamines polyamine logP 2.09 ALOGPS logS -0.27 ALOGPS Water Solubility 7.44e+01 g/l ALOGPS logP 1.87 ChemAxon IUPAC Name (1R)-N,N,4-trimethylcyclohex-3-en-1-amine ChemAxon Traditional IUPAC Name (1R)-N,N,4-trimethylcyclohex-3-en-1-amine ChemAxon Molecular Weight 139.238 ChemAxon Monoisotopic Weight 139.136099549 ChemAxon SMILES CN(C)[C@@H]1CCC(C)=CC1 ChemAxon Molecular Formula C9H17N ChemAxon InChI InChI=1S/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/t9-/m0/s1 ChemAxon InChIKey InChIKey=LDFVYCXKPXXSNO-VIFPVBQESA-N ChemAxon Polar Surface Area (PSA) 3.24 ChemAxon Refractivity 46.4 ChemAxon Polarizability 17.7 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 10.16 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 447259 PubChem Substance 46506180 ChemSpider 3668975 PDB 7A8 "
drug:(4r,5s,6s,7r)-1,3-Dibenzyl-4,7-Bis(Phenoxymethyl)-5,6-Dihydroxy-1,3 Diazepan-2-One	" experimental This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Alkyl Aryl Ethers Secondary Alcohols Tertiary Amines 1,2-Diols Polyamines alkyl aryl ether 1,2-diol tertiary amine secondary alcohol polyamine ether amine alcohol organonitrogen compound logP 4.05 ALOGPS logS -4.2 ALOGPS Water Solubility 3.05e-02 g/l ALOGPS logP 4.96 ChemAxon IUPAC Name (4S,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one ChemAxon Traditional IUPAC Name (4S,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one ChemAxon Molecular Weight 538.6335 ChemAxon Monoisotopic Weight 538.246772208 ChemAxon SMILES O[C@@H]1[C@@H](O)[C@@H](COC2=CC=CC=C2)N(CC2=CC=CC=C2)C(=O)N(CC2=CC=CC=C2)[C@H]1COC1=CC=CC=C1 ChemAxon Molecular Formula C33H34N2O5 ChemAxon InChI InChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30+,31-,32-/m0/s1 ChemAxon InChIKey InChIKey=SQBOSZXDOHQFAA-RACKDBBVSA-N ChemAxon Polar Surface Area (PSA) 82.47 ChemAxon Refractivity 152.36 ChemAxon Polarizability 58.02 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.16 ChemAxon pKa (strongest basic) -1.6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936202 PubChem Substance 46509092 ChemSpider 1985 BindingDB 1157 PDB AH1 BE0002050 Gag-Pol polyprotein HIV-1 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Gag-Pol polyprotein Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.11 163290.0 HIV-1 GenBank Gene Database M15654 GenBank Protein Database 326388 UniProtKB P03366 UniProt Accession POL_HV1B1 CA Capsid protein p24 EC 2.7.7.49 EC 2.7.7.7 EC 3.1.26.4 EC 3.4.23.16 IN] Integrase MA NC Nucleocapsid protein p7 p15 p51 RT p6-pol p6* p66 RT PR Pr160Gag-Pol[Contains: Matrix protein p17 Protease Retropepsin Reverse transcriptase/ribonuclease H Spacer peptide p2 TF Transframe peptide >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNTATIMMQRGNFRNQRKMVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGR DNNSPSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPG RWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVF AIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLD EDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIY QYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTV QPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAEL ELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAH TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPP LVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQA IYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKG IGGNEQVDKLVSAGIRKILFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCD KCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFL LKLAGRWPVKTIHTDNGSNFTSATVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKI IGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQ NFRVYYRDSRNPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCV ASRQDED >1539 bp ATGGGTGCGAGAGCGTCAGTATTAAGCGGGGGAGAATTAGATCGATGGGAAAAAATTCGG TTAAGGCCAGGGGGAAAGAAAAAATATAAATTAAAACATATAGTATGGGCAAGCAGGGAG CTAGAACGATTCGCAGTTAATCCTGGCCTGTTAGAAACATCAGAAGGCTGTAGACAAATA CTGGGACAGCTACAACCATCCCTTCAGACAGGATCAGAAGAACTTAGATCATTATATAAT ACAGTAGCAACCCTCTATTGTGTGCATCAAAGGATAGAGATAAAAGACACCAAGGAAGCT TTAGACAAGATAGAGGAAGAGCAAAACAAAAGTAAGAAAAAAGCACAGCAAGCAGCAGCT GACACAGGACACAGCAGTCAGGTCAGCCAAAATTACCCTATAGTGCAGAACATCCAGGGG CAAATGGTACATCAGGCCATATCACCTAGAACTTTAAATGCATGGGTAAAAGTAGTAGAA GAGAAGGCTTTCAGCCCAGAAGTAATACCCATGTTTTCAGCATTATCAGAAGGAGCCACC CCACAAGATTTAAACACCATGCTAAACACAGTGGGGGGACATCAAGCAGCCATGCAAATG TTAAAAGAGACCATCAATGAGGAAGCTGCAGAATGGGATAGAGTACATCCAGTGCATGCA GGGCCTATTGCACCAGGCCAGATGAGAGAACCAAGGGGAAGTGACATAGCAGGAACTACT AGTACCCTTCAGGAACAAATAGGATGGATGACAAATAATCCACCTATCCCAGTAGGAGAA ATTTATAAAAGATGGATAATCCTGGGATTAAATAAAATAGTAAGAATGTATAGCCCTACC AGCATTCTGGACATAAGACAAGGACCAAAAGAACCTTTTAGAGACTATGTAGACCGGTTC TATAAAACTCTAAGAGCCGAGCAAGCTTCACAGGAGGTAAAAAATTGGATGACAGAAACC TTGTTGGTCCAAAATGCGAACCCAGATTGTAAGACTATTTTAAAAGCATTGGGACCAGCG GCTACACTAGAAGAAATGATGACAGCATGTCAGGGAGTAGGAGGACCCGGCCATAAGGCA AGAGTTTTGGCTGAAGCAATGAGCCAAGTAACAAATACAGCTACCATAATGATGCAGAGA GGCAATTTTAGGAACCAAAGAAAGATGGTTAAGTGTTTCAATTGTGGCAAAGAAGGGCAC ACAGCCAGAAATTGCAGGGCCCCTAGGAAAAAGGGCTGTTGGAAATGTGGAAAGGAAGGA CACCAAATGAAAGATTGTACTGAGAGACAGGCTAATTTTTTAGGGAAGATCTGGCCTTCC TACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAGACCAGAGCCAACAGCCCCACCATTT CTTCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTCTGGGGTAGAG ACAACAACTCCCCCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCC CTCAGATCACTCTTTGGCAACGACCCCTCGTCACAATAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function endoribonuclease activity, producing 5'-phosphomonoesters function catalytic activity function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function integrase activity function hydrolase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding process DNA replication process metabolism process DNA metabolism process RNA-dependent DNA replication process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "
drug:(4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid	" experimental This compound belongs to the thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. Thiazolines Organic Compounds Heterocyclic Compounds Azolines Thiazolines Imidothioesters Enolates Polyamines Enamines Carboxylic Acids imidothioester carboxylic acid enolate enamine carboxylic acid derivative polyamine amine organonitrogen compound logP 0.36 ALOGPS logS -2 ALOGPS Water Solubility 1.65e+00 g/l ALOGPS logP -0.23 ChemAxon IUPAC Name (4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid ChemAxon Traditional IUPAC Name (4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid ChemAxon Molecular Weight 186.231 ChemAxon Monoisotopic Weight 186.046298264 ChemAxon SMILES [H][C@@]1(CSC(=N1)C(\N)=C\C)C(O)=O ChemAxon Molecular Formula C7H10N2O2S ChemAxon InChI InChI=1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1 ChemAxon InChIKey InChIKey=FDEYZMSECWCRCN-DWFCDSDJSA-N ChemAxon Polar Surface Area (PSA) 75.68 ChemAxon Refractivity 48.67 ChemAxon Polarizability 18.4 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.6 ChemAxon pKa (strongest basic) 4.23 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289509 PubChem Substance 46504725 ChemSpider 4451461 PDB TZB BE0004325 Thiostrepton Streptomyces azureus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Thiostrepton Involved in defense response to bacterium Has bacteriocidal activity. Inhibits bacterial protein biosynthesis by acting on the elongation factor Tu (EF-Tu) (By similarity) Secreted (By similarity) None 5.63 1640.8 Streptomyces azureus UniProtKB P0C8P8 UniProt Accession THCL_STRAJ Alaninamide Bryamycin Gargon Thiactin >Thiostrepton IASASCTTCICTCSCSS BE0004326 50S ribosomal protein L11 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 50S ribosomal protein L11 Involved in rRNA binding This protein binds directly to 23S ribosomal RNA rplK None 10.39 15088.8 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GeneCards rplK GenBank Gene Database Z11839 GenBank Protein Database 407022 UniProtKB P29395 UniProt Accession RL11_THEMA >50S ribosomal protein L11 MAKKVAAQIKLQLPAGKATPAPPVGPALGQHGVNIMEFCKRFNAETADKAGMILPVVITV YEDKSFTFIIKTPPASFLLKKAAGIEKGSSEPKRKIVGKVTRKQIEEIAKTKMPDLNANS LEAAMKIIEGTAKSMGIEVVD >150 bp ATGCGAGTGAAAGTGGCTCTGAAATGTTCTCAGTGCGGTAACAAGAACTACTACACCACA AGGAACAAGGACAAAAGAGCAAAGCTCGAACTGAGAAAGTACTGCCCAAAGTGCAACGCC CACACGATTCATACCGAAACGAAAGCGTAA PF00298 Ribosomal_L11 PF03946 Ribosomal_L11_N component protein complex component ribonucleoprotein complex component ribosome component cell component intracellular function structural molecule activity function structural constituent of ribosome process macromolecule biosynthesis process protein biosynthesis process physiological process process metabolism process macromolecule metabolism "
drug:(4s)-4-{[(2s)-2-Amino-3-Oxopropyl]Sulfanyl}-L-Homoserinate	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Polyamines Thioethers Carboxylic Acids Enolates Monoalkylamines Aldehydes Alcohols and Polyols carboxylic acid polyamine enolate thioether primary amine amine primary aliphatic amine alcohol organonitrogen compound aldehyde logP -3.2 ALOGPS logS -1.2 ALOGPS Water Solubility 1.45e+01 g/l ALOGPS logP -4.3 ChemAxon IUPAC Name (2R,4R)-2-amino-4-{[(2S)-2-amino-3-oxopropyl]sulfanyl}-4-hydroxybutanoic acid ChemAxon Traditional IUPAC Name (2R,4R)-2-amino-4-{[(2S)-2-amino-3-oxopropyl]sulfanyl}-4-hydroxybutanoic acid ChemAxon Molecular Weight 222.262 ChemAxon Monoisotopic Weight 222.067427636 ChemAxon SMILES N[C@H](CS[C@@H](O)C[C@@H](N)C(O)=O)C=O ChemAxon Molecular Formula C7H14N2O4S ChemAxon InChI InChI=1S/C7H14N2O4S/c8-4(2-10)3-14-6(11)1-5(9)7(12)13/h2,4-6,11H,1,3,8-9H2,(H,12,13)/t4-,5+,6+/m0/s1 ChemAxon InChIKey InChIKey=VEZJWQNXDLWTMV-KVQBGUIXSA-N ChemAxon Polar Surface Area (PSA) 126.64 ChemAxon Refractivity 51.45 ChemAxon Polarizability 21.6 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.06 ChemAxon pKa (strongest basic) 8.94 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936700 PubChem Substance 46505542 PDB HTI BE0001681 Aspartate-semialdehyde dehydrogenase Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Aspartate-semialdehyde dehydrogenase Amino acid transport and metabolism L-aspartate 4-semialdehyde + phosphate + NADP(+) = L-4-aspartyl phosphate + NADPH asd None 5.33 40539.0 Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) GenBank Gene Database L42023 GenBank Protein Database 1573644 UniProtKB P44801 UniProt Accession DHAS_HAEIN ASA dehydrogenase ASADH EC 1.2.1.11 >Aspartate-semialdehyde dehydrogenase MKNVGFIGWRGMVGSVLMDRMSQENDFENLNPVFFTTSQAGQKAPVFGGKDAGDLKSAFD IEELKKLDIIVTCQGGDYTNEVYPKLKATGWDGYWVDAASALRMKDDAIIVLDPVNQHVI SEGLKKGIKTFVGGNCTVSLMLMAIGGLFEKDLVEWISVATYQAASGAGAKNMRELLSQM GLLEQAVSSELKDPASSILDIERKVTAKMRADNFPTDNFGAALGGSLIPWIDKLLPETGQ TKEEWKGYAETNKILGLSDNPIPVDGLCVRIGALRCHSQAFTIKLKKDLPLEEIEQIIAS HNEWVKVIPNDKEITLRELTPAKVTGTLSVPVGRLRKLAMGPEYLAAFTVGDQLLWGAAE PVRRILKQLVA >1116 bp TTATGCCACTAATTGTTTTAAAATACGGCGAACTGGCTCTGCCGCACCCCATAATAATTG GTCGCCCACGGTAAAAGCTGCCAAATATTCAGGCCCCATAGCCAATTTACGTAAACGCCC CACTGGCACGCTTAATGTACCTGTTACTTTCGCTGGCGTTAATTCACGCAATGTGATTTC TTTGTCGTTTGGAATCACTTTTACCCATTCATTATGTGATGCAATAATTTGTTCGATTTC TTCTAATGGTAAGTCTTTTTTCAGTTTGATGGTAAACGCTTGGCTATGGCAACGTAATGC ACCGATACGCACACATAAACCATCAACAGGAATTGGATTGTCGCTTAAACCTAAAATTTT ATTGGTTTCTGCATAACCTTTCCATTCTTCTTTAGTTTGCCCTGTTTCAGGAAGAAGTTT GTCAATCCAAGGGATTAAGCTACCACCTAATGCCGCGCCAAAGTTATCCGTTGGGAAATT ATCAGCACGCATTTTTGCAGTCACTTTACGTTCAATATCTAAAATAGATGAAGCAGGGTC TTTTAATTCACTCGAAACTGCTTGTTCTAATAAACCCATTTGTGAAAGTAATTCACGCAT ATTTTTTGCGCCAGCACCTGAAGCCGCTTGATAAGTTGCCACAGAAATCCATTCCACCAA ATCTTTTTCAAATAGACCGCCGATAGCCATTAACATTAAGCTTACGGTACAGTTACCGCC CACGAAAGTTTTAATGCCTTTTTTCAAACCTTCAGAAATCACGTGTTGGTTTACTGGATC AAGCACGATAATTGCATCATCTTTCATACGCAACGCAGAAGCGGCATCAACCCAATAACC ATCCCAACCTGTTGCTTTTAATTTTGGATAGACTTCATTGGTGTAATCGCCACCTTGGCA AGTCACGATAATGTCTAATTTTTTAAGTTCTTCAATATCGAATGCACTTTTCAGGTCGCC TGCATCCTTGCCACCAAAAACAGGTGCTTTTTGACCTGCTTGTGAAGTTGTAAAAAATAC GGGATTAAGATTTTCAAAATCATTTTCCTGCGACATACGATCCATTAATACGGAACCCAC CATTCCGCGCCAGCCGATAAAGCCTACATTTTTCAT PF01118 Semialdhyde_dh PF02774 Semialdhyde_dhC component cell component intracellular component cytoplasm function oxidoreductase activity, acting on the aldehyde or oxo group of donors function oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor function oxidoreductase activity function cofactor binding function protein dimerization activity function coenzyme binding function NADP binding function binding function protein binding function catalytic activity function aspartate-semialdehyde dehydrogenase activity function NAD binding process amino acid metabolism process amino acid and derivative metabolism process aspartate family amino acid metabolism process amino acid biosynthesis process lysine metabolism process lysine biosynthesis process physiological process process lysine biosynthesis via diaminopimelate process metabolism process cellular metabolism "
drug:(4s)-5-Fluoro-L-Leucine	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Polyamines Carboxylic Acids Enolates Monoalkylamines Organofluorides Alkyl Fluorides polyamine enolate carboxylic acid organonitrogen compound amine primary amine organofluoride organohalogen primary aliphatic amine alkyl halide alkyl fluoride logP -2.4 ALOGPS logS -0.38 ALOGPS Water Solubility 6.20e+01 g/l ALOGPS logP -2.1 ChemAxon IUPAC Name (2S,4S)-2-amino-5-fluoro-4-methylpentanoic acid ChemAxon Traditional IUPAC Name (4s)-5-fluoro-L-leucine ChemAxon Molecular Weight 149.1634 ChemAxon Monoisotopic Weight 149.085206838 ChemAxon SMILES C[C@H](CF)C[C@H](N)C(O)=O ChemAxon Molecular Formula C6H12FNO2 ChemAxon InChI InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1 ChemAxon InChIKey InChIKey=FHOARJRQRXAPOF-WHFBIAKZSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 34.33 ChemAxon Polarizability 14.42 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.52 ChemAxon pKa (strongest basic) 9.52 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 15227560 PubChem Substance 46506320 ChemSpider 3674682 PDB LEF BE0004560 Polyubiquitin-B Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Polyubiquitin-B UBB Human UniProtKB P0CG47 UniProt Accession UBB_HUMAN "
drug:(4s,5s)-1,2-Dithiane-4,5-Diol	" experimental This compound belongs to the dithianes. These are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres. Dithianes Organic Compounds Heterocyclic Compounds Dithianes Secondary Alcohols Organic Disulfides 1,2-Diols Polyamines organic disulfide 1,2-diol secondary alcohol polyamine alcohol logP -0.44 ALOGPS logS -0.33 ALOGPS Water Solubility 7.05e+01 g/l ALOGPS logP -0.59 ChemAxon IUPAC Name (4R,5R)-1,2-dithiane-4,5-diol ChemAxon Traditional IUPAC Name dithiane diol ChemAxon Molecular Weight 152.235 ChemAxon Monoisotopic Weight 151.99657088 ChemAxon SMILES O[C@H]1CSSC[C@@H]1O ChemAxon Molecular Formula C4H8O2S2 ChemAxon InChI InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1 ChemAxon InChIKey InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N ChemAxon Polar Surface Area (PSA) 40.46 ChemAxon Refractivity 37.27 ChemAxon Polarizability 14.2 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.48 ChemAxon pKa (strongest basic) -3.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 32883 PubChem Compound 439407 PubChem Substance 46506792 ChemSpider 25754 PDB D1D BE0001270 6,7-dimethyl-8-ribityllumazine synthase Mycobacterium tuberculosis # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 6,7-dimethyl-8-ribityllumazine synthase Coenzyme transport and metabolism Riboflavin synthase is a bifunctional enzyme complex catalyzing the formation of riboflavin from 5-amino-6-(1'-D)- ribityl-amino-2,4(1H,3H)-pyrimidinedione and L-3,4-dihydrohy-2- butanone-4-phosphate via 6,7-dimethyl-8-lumazine. The beta subunit catalyzes the condensation of 5-amino-6-(1'-D)-ribityl-amino- 2,4(1H,3H)-pyrimidinedione with L-3,4-dihydrohy-2-butanone-4- phosphate yielding 6,7-dimethyl-8-lumazine ribH None 5.15 16371.0 Mycobacterium tuberculosis GenBank Gene Database BX842576 GenBank Protein Database 1542925 UniProtKB P66034 UniProt Accession RISB_MYCTU DMRL synthase EC 2.5.1.9 Lumazine synthase Riboflavin synthase beta chain >6,7-dimethyl-8-ribityllumazine synthase MKGGAGVPDLPSLDASGVRLAIVASSWHGKICDALLDGARKVAAGCGLDDPTVVRVLGAI EIPVVAQELARNHDAVVALGVVIRGQTPHFDYVCDAVTQGLTRVSLDSSTPIANGVLTTN TEEQALDRAGLPTSAEDKGAQATVAALATALTLRELRAHS >465 bp GTGCCGGATCTGCCGTCGCTGGATGCGTCTGGTGTGCGGCTGGCGATTGTCGCCAGCAGC TGGCACGGAAAGATCTGCGACGCGCTGTTGGACGGCGCCCGCAAGGTGGCCGCCGGGTGT GGCCTCGATGACCCGACTGTGGTTCGGGTGCTCGGCGCGATCGAGATTCCGGTGGTGGCG CAGGAATTGGCCCGCAATCATGATGCCGTCGTCGCACTTGGCGTCGTGATCCGCGGTCAG ACACCACATTTCGACTACGTGTGCGATGCGGTAACCCAGGGACTGACCCGGGTATCGCTG GATTCCTCGACGCCGATCGCCAACGGCGTGCTGACCACCAACACCGAGGAGCAGGCGCTG GATCGGGCGGGGCTACCGACGTCGGCCGAGGACAAGGGCGCCCAGGCGACTGTGGCAGCC CTGGCCACCGCGTTGACCCTGCGCGAGCTGCGCGCTCACTCGTGA PF00885 DMRL_synthase component protein complex component unlocalized protein complex component riboflavin synthase complex function transferase activity, transferring alkyl or aryl (other than methyl) groups function catalytic activity function riboflavin synthase activity function transferase activity process vitamin metabolism process water-soluble vitamin metabolism process riboflavin and derivative metabolism process physiological process process riboflavin metabolism process riboflavin biosynthesis process metabolism process cellular metabolism "
drug:(4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide	" experimental This compound belongs to the thiopyrans. These are compounds containing a six-member aliphatic heterocycle made up of one sulfur atom and five carbon atoms. Thiopyrans Organic Compounds Heterocyclic Compounds Thiopyrans Thiophenes Sulfonamides Sulfones Sulfoxides Polyamines Dialkylamines sulfonyl sulfonamide thiophene sulfonic acid derivative sulfone sulfoxide polyamine secondary amine secondary aliphatic amine amine organonitrogen compound logP -0.59 ALOGPS logS -2.5 ALOGPS Water Solubility 1.08e+00 g/l ALOGPS logP -0.51 ChemAxon IUPAC Name (2S,4R)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide ChemAxon Traditional IUPAC Name (2S,4R)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide ChemAxon Molecular Weight 310.413 ChemAxon Monoisotopic Weight 310.011569016 ChemAxon SMILES CN[C@@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O ChemAxon Molecular Formula C9H14N2O4S3 ChemAxon InChI InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7+/m0/s1 ChemAxon InChIKey InChIKey=PYXFWOIZPYXNRU-CAHLUQPWSA-N ChemAxon Polar Surface Area (PSA) 106.33 ChemAxon Refractivity 67.71 ChemAxon Polarizability 29.35 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.18 ChemAxon pKa (strongest basic) 7.13 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936881 PubChem Substance 46506440 PDB MTS BE0000322 Carbonic anhydrase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Carbonic anhydrase 2 Inorganic ion transport and metabolism Reversible hydration of carbon dioxide CA2 8q22 Cytoplasm None 7.47 29115.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1373 GenAtlas CA2 GeneCards CA2 GenBank Gene Database M77181 GenBank Protein Database 179780 UniProtKB P00918 UniProt Accession CAH2_HUMAN CA-II Carbonate dehydratase II Carbonic anhydrase C Carbonic anhydrase II EC 4.2.1.1 >Carbonic anhydrase 2 SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILN NGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLV HWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPR GLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMV DNWRPAQPLKNRQIKASFK >783 bp ATGTCCCATCACTGGGGGTACGGCAAACACAACGGACCTGAGCACTGGCATAAGGACTTC CCCATTGCCAAGGGAGAGCGCCAGTCCCCTGTTGACATCGACACTCATACAGCCAAGTAT GACCCTTCCCTGAAGCCCCTGTCTGTTTCCTATGATCAAGCAACTTCCCTGAGGATCCTC AACAATGGTCATGCTTTCAACGTGGAGTTTGATGACTCTCAGGACAAAGCAGTGCTCAAG GGAGGACCCCTGGATGGCACTTACAGATTGATTCAGTTTCACTTTCACTGGGGTTCACTT GATGGACAAGGTTCAGAGCATACTGTGGATAAAAAGAAATATGCTGCAGAACTTCACTTG GTTCACTGGAACACCAAATATGGGGATTTTGGGAAAGCTGTGCAGCAACCTGATGGACTG GCCGTTCTAGGTATTTTTTTGAAGGTTGGCAGCGCTAAACCGGGCCTTCAGAAAGTTGTT GATGTGCTGGATTCCATTAAAACAAAGGGCAAGAGTGCTGACTTCACTAACTTCGATCCT CGTGGCCTCCTTCCTGAATCCTTGGATTACTGGACCTACCCAGGCTCACTGACCACCCCT CCTCTTCTGGAATGTGTGACCTGGATTGTGCTCAAGGAACCCATCAGCGTCAGCAGCGAG CAGGTGTTGAAATTCCGTAAACTTAACTTCAATGGGGAGGGTGAACCCGAAGAACTGATG GTGGACAACTGGCGCCCAGCTCAGCCACTGAAGAACAGGCAAATCAAAGCTTCCTTCAAA TAA PF00194 Carb_anhydrase function carbon-oxygen lyase activity function binding function hydro-lyase activity function carbonate dehydratase activity function catalytic activity function lyase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding process physiological process process one-carbon compound metabolism process metabolism process cellular metabolism "
drug:(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC	" experimental This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic Compounds Phenylpropanoids and Polyketides Stilbenes Aminopyrimidines and Derivatives Benzene and Substituted Derivatives Furans Tertiary Amines Primary Alcohols Polyamines aminopyrimidine benzene pyrimidine furan tertiary amine polyamine primary alcohol alcohol amine organonitrogen compound logP 3.44 ALOGPS logS -3.7 ALOGPS Water Solubility 7.35e-02 g/l ALOGPS logP 3.8 ChemAxon IUPAC Name 2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}(methyl)amino)ethan-1-ol ChemAxon Traditional IUPAC Name 2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}(methyl)amino)ethanol ChemAxon Molecular Weight 345.3945 ChemAxon Monoisotopic Weight 345.147726867 ChemAxon SMILES CN(CCO)C1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1 ChemAxon Molecular Formula C21H19N3O2 ChemAxon InChI InChI=1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3 ChemAxon InChIKey InChIKey=VDJWWYRYKMXMKA-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 62.39 ChemAxon Refractivity 102.7 ChemAxon Polarizability 37.41 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 15.58 ChemAxon pKa (strongest basic) 2.03 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 4369432 PubChem Substance 99444125 ChemSpider 3571994 PDB DFY BE0003382 Serine/threonine-protein kinase Chk1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase Chk1 Involved in protein kinase activity Required for checkpoint mediated cell cycle arrest in response to DNA damage or the presence of unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. Recognizes the substrate consensus sequence [R-X-X- S/T]. Binds to and phosphorylates CDC25A, CDC25B and CDC25C. Phosphorylation of CDC25A at 'Ser-178' and 'Thr-507' and phosphorylation of CDC25C at 'Ser-216' creates binding sites for 14-3-3 proteins which inhibit CDC25A and CDC25C. Phosphorylation of CDC25A at 'Ser-76', 'Ser-124', 'Ser-178', 'Ser-279' and 'Ser- 293' promotes proteolysis of CDC25A. Inhibition of CDC25 activity leads to increased inhibitory tyrosine phosphorylation of CDK- cyclin complexes and blocks cell cycle progression. Binds to and phosphorylates RAD51 at 'Thr-309', which may enhance the association of RAD51 with chromatin and promote DNA repair by homologous recombination. Binds to and phosphorylates TLK1 at 'Ser-743', which prevents the TLK1-dependent phosphorylation of the chromatin assembly factor ASF1A. This may affect chromatin assembly during S phase or DNA repair. May also phosphorylate multiple sites within the C-terminus of TP53, which promotes activation of TP53 by acetylation and enhances suppression of cellular proliferation CHEK1 11q24-q24 Nucleus. Cytoplasm None 8.38 54420.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1925 GenAtlas CHEK1 GenBank Gene Database AF016582 UniProtKB O14757 UniProt Accession CHK1_HUMAN EC 2.7.11.1 >Serine/threonine-protein kinase Chk1 MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINK MLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVY LHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLK RREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLA LLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDF SPVNSASSEENVKYSSSQPEPRTGLSLWDTSPSYIDKLVQGISFSQPTCPDHMLLNSQLL GTPGSSQNPWQRLVKRMTRFFTKLDADKSYQCLKETCEKLGYQWKKSCMNQVTISTTDRR NNKLIFKVNLLEMDDKILVDFRLSKGDGLEFKRHFLKIKGKLIDIVSSQKVWLPAT >1431 bp ATGGCAGTGCCCTTTGTGGAAGACTGGGACTTGGTGCAAACCCTGGGAGAAGGTGCCTAT GGAGAAGTTCAACTTGCTGTGAATAGAGTAACTGAAGAAGCAGTCGCAGTGAAGATTGTA GATATGAAGCGTGCCGTAGACTGTCCAGAAAATATTAAGAAAGAGATCTGTATCAATAAA ATGCTAAATCATGAAAATGTAGTAAAATTCTATGGTCACAGGAGAGAAGGCAATATCCAA TATTTATTTCTGGAGTACTGTAGTGGAGGAGAGCTTTTTGACAGAATAGAGCCAGACATA GGCATGCCTGAACCAGATGCTCAGAGATTCTTCCATCAACTCATGGCAGGGGTGGTTTAT CTGCATGGTATTGGAATAACTCACAGGGATATTAAACCAGAAAATCTTCTGTTGGATGAA AGGGATAACCTCAAAATCTCAGACTTTGGCTTGGCAACAGTATTTCGGTATAATAATCGT GAGCGTTTGTTGAACAAGATGTGTGGTACTTTACCATATGTTGCTCCAGAACTTCTGAAG AGAAGAGAATTTCATGCAGAACCAGTTGATGTTTGGTCCTGTGGAATAGTACTTACTGCA ATGCTCGCTGGAGAATTGCCATGGGACCAACCCAGTGACAGCTGTCAGGAGTATTCTGAC TGGAAAGAAAAAAAAACATACCTCAACCCTTGGAAAAAAATCGATTCTGCTCCTCTAGCT CTGCTGCATAAAATCTTAGTTGAGAATCCATCAGCAAGAATTACCATTCCAGACATCAAA AAAGATAGATGGTACAACAAACCCCTCAAGAAAGGGGCAAAAAGGCCCCGAGTCACTTCA GGTGGTGTGTCAGAGTCTCCCAGTGGATTTTCTAAGCACATTCAATCCAATTTGGACTTC TCTCCAGTAAACAGTGCTTCTAGTGAAGAAAATGTGAAGTACTCCAGTTCTCAGCCAGAA CCCCGCACAGGTCTTTCCTTATGGGATACCAGCCCCTCATACATTGATAAATTGGTACAA GGGATCAGCTTTTCCCAGCCCACATGTCCTGATCATATGCTTTTGAATAGTCAGTTACTT GGCACCCCAGGATCCTCACAGAACCCCTGGCAGCGGTTGGTCAAAAGAATGACACGATTC TTTACCAAATTGGATGCAGACAAATCTTATCAATGCCTGAAAGAGACTTGTGAGAAGTTG GGCTATCAATGGAAGAAAAGTTGTATGAATCAGGTTACTATATCAACAACTGATAGGAGA AACAATAAACTCATTTTCAAAGTGAATTTGTTAGAAATGGATGATAAAATATTGGTTGAC TTCCGGCTTTCTAAGGGTGATGGATTGGAGTTCAAGAGACACTTCCTGAAGATTAAAGGG AAGCTGATTGATATTGTGAGCAGCCAGAAGGTTTGGCTTCCTGCCACATGA PF00069 Pkinase function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification "
drug:(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE	" experimental This compound belongs to the pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Pyridines and Derivatives Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Furans Polyamines Monoalkylamines furan polyamine primary amine amine primary aliphatic amine organonitrogen compound logP 1.04 ALOGPS logS -2 ALOGPS Water Solubility 1.76e+00 g/l ALOGPS logP 0.51 ChemAxon IUPAC Name [5-(pyridin-3-yl)furan-2-yl]methanamine ChemAxon Traditional IUPAC Name [5-(pyridin-3-yl)furan-2-yl]methanamine ChemAxon Molecular Weight 174.1992 ChemAxon Monoisotopic Weight 174.079312952 ChemAxon SMILES NCC1=CC=C(O1)C1=CC=CN=C1 ChemAxon Molecular Formula C10H10N2O ChemAxon InChI InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2 ChemAxon InChIKey InChIKey=LENAVORGWBTPJR-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 52.05 ChemAxon Refractivity 49.78 ChemAxon Polarizability 18.83 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 8.06 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 41804 PubChem Compound 11332763 PubChem Substance 99444092 ChemSpider 9507709 PDB D3G BE0003336 Cytochrome P450 2A6 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome P450 2A6 Involved in monooxygenase activity Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase CYP2A6 19q13.2 Endoplasmic reticulum None 9.69 56542.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2610 GenAtlas CYP2A6 GenBank Gene Database X13897 UniProtKB P11509 UniProt Accession CP2A6_HUMAN Coumarin 7-hydroxylase CYP2A3 CYPIIA6 EC 1.14.14.1 P450 IIA3 P450(I) >Cytochrome P450 2A6 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMK ISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSN GERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDAHRGTGGANIDPTFFLSRTVSN VISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQL LQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFI GGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQ RFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEK GQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGF ATIPRNYTMSFLPR >1470 bp ATGCTTCTGGTGGCCTTGCTGGTCTGCCTGACTGTAATGGTCTTGATGTCTGTTTGGCAG CAGAGGAAGAACAAGGGGAAGCTGCCTCCGGGACCCACCCCATTGCCCTTCATTGGAAAC TACCTGCAGCTGAACACAGAGCAGATGTACAACTCCCTCATGAAGATCAGTGAGCGCTAT GGCCCCGTGTTCACCATTCACTTGGGGCCCCGGCGGGTCGTGGTGCTGTGTGGACATGAT GCCGTCAGGGAGGCTCTGGTGGACCAGGCTGAGGAGTTCAGCGGGCGAGGCGAGCAAGCC ACCTTCGACTGGGTCTTCAAAGGCTATGGCGTGGTATTCAGCAACGGGGAGCGCGCCAAG CAGCTCCGGCGCTTCTCCATCGCCACCCTGCGGGACTTCGGGGTGGGCAAGCGAGGCATC GAGGAGCGCATCCAGGAGGAGGCGGGCTTCCTCATCGACGCCCTCCGGGGCACTGGCGGC GCCAATATCGATCCCACCTTCTTCCTGAGCCGCACAGTCTCCAATGTCATCAGCTCCATT GTCTTTGGGGACCGCTTTGACTATAAGGACAAAGAGTTCCTGTCACTGTTGCGCATGATG CTAGGAATCTTCCAGTTCACGTCAACCTCCACGGGGCAGCTCTATGAGATGTTCTCTTCG GTGATGAAACACCTGCCAGGACCACAGCAACAGGCCTTTCAGTTGCTGCAAGGGCTGGAG GACTTCATAGCCAAGAAGGTGGAGCACAAACAGCGCACGCTGGATCCCAATTCCCCACGG GACTTCATTGACTCCTTTCTCATCCGCATGCAGGAGGAGGAGAAGAACCCCAACACGGAG TTCTACTTGAAAAACCTGGTGATGACCACGTTGAACCTCTTCATTGGGGGCACCGAGACC GTCAGCACCACCCTGCGCTATGGCTTCTTGCTGCTCATGAAGCACCCAGAGGTGGAGGCC CAGGTCCATGAGGAGATTGACAGAGTGATCGGCAAGAACCGGCAGCCCAAGTTTGAGGAC CGGGCCAAGATGCCCTACATGGAGGCAGTGATCCACGAGATCCAAAGATTTGGAGACGTG ATCCCCATGAGTTTGGCCCGCAGAGTCAAAAAGGACACCAAGTTTCGGGATTTCTTCCTC CCTAAGGGCACCGAAGTGTACCCTATGCTGGGCTCTGTGCTGAGAGACCCCAGTTTCTTC TCCAACCCCCAGGACTTCAATCCCCAGCACTTCCTGAATGAGAAGGGGCAGTTTAAGAAG AGTGATGCTTTTGTGCCCTTTTCCATCGGAAAGCGGAACTGTTTCGGAGAAGGCCTGGCC AGAATGGAGCTCTTTCTCTTCTTCACCACCGTCATGCAGAACTTCCGCCTCAAGTCCTCC CAGTCACCTAAGGACATTGACGTGTCCCCCAAACACGTGGGCTTTGCCACGATCCCACGA AACTACACCATGAGCTTCCTGCCCCGCTGA PF00067 p450 function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function binding function tetrapyrrole binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "
drug:(5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone	" experimental This compound belongs to the benzofurans. These are organic compounds containing a benzene ring fused to a furan. Benzofurans Organic Compounds Heterocyclic Compounds Benzofurans Piperidinecarboxylic Acids N-Acylpiperidines Alkyl Aryl Ethers Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Furans Tertiary Amines Polyamines Carboxylic Acids Enolates Monoalkylamines alkyl aryl ether piperidine benzene tertiary carboxylic acid amide furan carboxamide group tertiary amine carboxylic acid derivative carboxylic acid polyamine ether enolate primary aliphatic amine amine primary amine organonitrogen compound logP 3.49 ALOGPS logS -4.3 ALOGPS Water Solubility 2.04e-02 g/l ALOGPS logP 3.15 ChemAxon IUPAC Name 1'-{[5-(2-phenylethynyl)furan-2-yl]carbonyl}-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine ChemAxon Traditional IUPAC Name 1'-{[5-(2-phenylethynyl)furan-2-yl]carbonyl}-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine ChemAxon Molecular Weight 412.4804 ChemAxon Monoisotopic Weight 412.178692644 ChemAxon SMILES NCC1=CC=C2OCC3(CCN(CC3)C(=O)C3=CC=C(O3)C#CC3=CC=CC=C3)C2=C1 ChemAxon Molecular Formula C26H24N2O3 ChemAxon InChI InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2 ChemAxon InChIKey InChIKey=YKTUSHSSKIWDRY-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 68.7 ChemAxon Refractivity 114.75 ChemAxon Polarizability 45.89 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.47 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24180717 PubChem Substance 99443433 ChemSpider 22376201 PDB 2FF BE0001474 Tryptase beta-2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tryptase beta-2 Involved in protease activity Tryptase is the major neutral protease present in mast cells and is secreted upon the coupled activation-degranulation response of this cell type TPSB2 16p13.3 Secreted protein. Note=Released from the secretory granules upon mast cell activation None 7.12 30515.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:14120 GenAtlas TPSB2 GeneCards TPSB2 GenBank Gene Database M37488 GenBank Protein Database 179584 UniProtKB P20231 UniProt Accession TRYB2_HUMAN EC 3.4.21.59 Tryptase beta-2 precursor Tryptase II Tryptase-2 >Tryptase beta-2 precursor MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCG GSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGA DIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKV PIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAG VVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP >828 bp ATGCTGAATCTGCTGCTGCTGGCGCTGCCCGTCCTGGCGAGCCGCGCCTACGCGGCCCCT GCCCCAGGCCAGGCCCTGCAGCGAGTGGGCATCGTTGGGGGTCAGGAGGCCCCCAGGAGC AAGTGGCCCTGGCAGGTGAGCCTGAGAGTCCACGGCCCATACTGGATGCACTTCTGCGGG GGCTCCCTCATCCACCCCCAGTGGGTGCTGACCGCAGCGCACTGCGTGGGACCGGACGTC AAGGATCTGGCCGCCCTCAGGGTGCAACTGCGGGAGCAGCACCTCTACTACCAGGACCAG CTGCTGCCGGTCAGCAGGATCATCGTGCACCCACAGTTCTACACCGCCCAGATCGGAGCG GACATCGCCCTGCTGGAGCTGGAGGAGCCGGTGAAGGTCTCCAGCCACGTCCACACGGTC ACCCTGCCCCCTGCCTCAGAGACCTTCCCCCCGGGGATGCCGTGCTGGGTCACTGGCTGG GGCGATGTGGACAATGATGAGCGCCTCCCACCGCCATTTCCTCTGAAGCAGGTGAAGGTC CCCATAATGGAAAACCACATTTGTGACGCAAAATACCACCTTGGCGCCTACACGGGAGAC GACGTCCGCATCGTCCGTGACGACATGCTGTGTGCCGGGAACACCCGGAGGGACTCATGC CAGGGCGACTCCGGAGGGCCCCTGGTGTGCAAGGTGAATGGCACCTGGCTGCAGGCGGGC GTGGTCAGCTGGGGCGAGGGCTGTGCCCAGCCCAACCGGCCTGGCATCTACACCCGTGTC ACCTACTACTTGGACTGGATCCACCACTATGTCCCCAAAAAGCCGTGA PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE	" experimental This compound belongs to the o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. O-glycosyl Compounds Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Hexoses Indoles Alkyl Aryl Ethers Chlorobenzenes Bromobenzenes Substituted Pyrroles Aryl Chlorides Aryl Bromides Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Polyamines Acetals Organochlorides Organobromides indole indole or derivative chlorobenzene alkyl aryl ether bromobenzene monosaccharide substituted pyrrole benzene oxane aryl halide aryl chloride aryl bromide pyrrole polyol secondary alcohol 1,2-diol acetal ether primary alcohol polyamine organohalogen organochloride organobromide alcohol organonitrogen compound logP 1.18 ALOGPS logS -2.4 ALOGPS Water Solubility 1.72e+00 g/l ALOGPS logP 0.87 ChemAxon IUPAC Name (2R,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2R,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Molecular Weight 408.629 ChemAxon Monoisotopic Weight 406.977127571 ChemAxon SMILES OC[C@H]1O[C@H](OC2=CNC3=C2C(Cl)=C(Br)C=C3)[C@@H](O)[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C14H15BrClNO6 ChemAxon InChI InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1 ChemAxon InChIKey InChIKey=OPIFSICVWOWJMJ-HAAGFXOZSA-N ChemAxon Polar Surface Area (PSA) 115.17 ChemAxon Refractivity 83.7 ChemAxon Polarizability 33.94 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.2 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289587 PubChem Substance 46506917 PDB XMM "
drug:(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID	" experimental This compound belongs to the phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Phenoxyacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenoxyacetic Acid Derivatives Salicylamides Nitrobenzenes Benzamides Phenol Ethers Benzoyl Derivatives Alkyl Aryl Ethers Chlorobenzenes Aryl Chlorides Nitronic Acids Secondary Carboxylic Acid Amides Nitro Compounds Enolates Carboxylic Acids Polyamines Organic Oxoazanium Compounds Organochlorides nitrobenzene benzamide benzoyl phenol ether alkyl aryl ether chlorobenzene aryl chloride aryl halide nitronic acid secondary carboxylic acid amide nitro compound carboxamide group organic oxoazanium ether enolate polyamine carboxylic acid derivative carboxylic acid amine organohalogen organonitrogen compound organochloride logP 2.88 ALOGPS logS -4.7 ALOGPS Water Solubility 7.55e-03 g/l ALOGPS logP 2.64 ChemAxon IUPAC Name 2-(5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}phenoxy)acetic acid ChemAxon Traditional IUPAC Name 5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}phenoxyacetic acid ChemAxon Molecular Weight 364.737 ChemAxon Monoisotopic Weight 364.046213865 ChemAxon SMILES OC(=O)COC1=CC(Cl)=CC=C1C(=O)NCC1=CC(=CC=C1)[N+]([O-])=O ChemAxon Molecular Formula C16H13ClN2O6 ChemAxon InChI InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21) ChemAxon InChIKey InChIKey=VABIMMIJVWNHFI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 121.45 ChemAxon Refractivity 89.32 ChemAxon Polarizability 34.28 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3 ChemAxon pKa (strongest basic) -1.3 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16058630 PubChem Substance 99443501 ChemSpider 13438895 PDB 393 BE0000747 Aldose reductase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aldose reductase Involved in oxidoreductase activity Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies AKR1B1 7q35 Cytoplasm None 6.99 35723.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:381 GenAtlas AKR1B1 GeneCards AKR1B1 GenBank Gene Database J04795 GenBank Protein Database 178487 UniProtKB P15121 UniProt Accession ALDR_HUMAN Aldehyde reductase AR EC 1.1.1.21 >Aldose reductase ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQE KLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKE FFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPA VNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKH NKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAL LSCTSHKDYPFHEEF >951 bp ATGGCAAGCCGTCTCCTGCTCAACAACGGCGCCAAGATGCCCATCCTGGGGTTGGGTACC TGGAAGTCCCCTCCAGGGCAGGTGACTGAGGCCGTGAAGGTGGCCATTGACGTCGGGTAC CGCCACATCGACTGTGCCCATGTGTACCAGAATGAGAATGAGGTGGGGGTGGCCATTCAG GAGAAGCTCAGGGAGCAGGTGGTGAAGCGTGAGGAGCTCTTCATCGTCAGCAAGCTGTGG TGCACGTACCATGAGAAGGGCCTGGTGAAAGGAGCCTGCCAGAAGACACTCAGCGACCTG AAGCTGGACTACCTGGACCTCTACCTTATTCACTGGCCGACTGGCTTTAAGCCTGGGAAG GAATTTTTCCCATTGGATGAGTCGGGCAATGTGGTTCCCAGTGACACCAACATTCTGGAC ACGTGGGCGGCCATGGAAGAGCTGGTGGATGAAGGGCTGGTGAAAGCTATTGGCATCTCC AACTTCAACCATCTCCAGGTGGAGATGATCTTAAACAAACCTGGCTTGAAGTATAAGCCT GCAGTTAACCAGATTGAGTGCCACCCATATCTCACTCAGGAGAAGTTAATCCAGTACTGC CAGTCCAAAGGCATCGTGGTGACCGCCTACAGCCCCCTCGGCTCTCCTGACAGGCCCTGG GCCAAGCCCGAGGACCCTTCTCTCCTGGAGGATCCCAGGATCAAGGCGATCGCAGCCAAG CACAATAAAACTACAGCCCAGGTCCTGATCCGGTTCCCCATGCAGAGGAACTTGGTGGTG ATCCCCAAGTCTGTGACACCAGAACGCATTGCTGAGAACTTTAAGGTCTTTGACTTTGAA CTGAGCAGCCAGGATATGACCACCTTACTCAGCTACAACAGGAACTGGAGGGTCTGTGCC TTGTTGAGCTGTACCTCCCACAAGGATTACCCCTTCCATGAAGAGTTTTGA PF00248 Aldo_ket_red function oxidoreductase activity function catalytic activity "
drug:(5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine	" experimental This compound belongs to the pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazolopyrimidines Organic Compounds Heterocyclic Compounds Pyrazolopyrimidines Aminopyrimidines and Derivatives Halopyrimidines Aryl Chlorides Benzene and Substituted Derivatives Pyrazoles Sulfones Sulfoxides Polyamines Secondary Amines Organochlorides aminopyrimidine halopyrimidine pyrimidine aryl halide benzene aryl chloride sulfonyl sulfone azole pyrazole sulfoxide polyamine secondary amine organohalogen amine organochloride organonitrogen compound logP 2.65 ALOGPS logS -4 ALOGPS Water Solubility 3.14e-02 g/l ALOGPS logP 1.85 ChemAxon IUPAC Name 5-chloro-N-(4-methanesulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine ChemAxon Traditional IUPAC Name 5-chloro-N-(4-methanesulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine ChemAxon Molecular Weight 322.77 ChemAxon Monoisotopic Weight 322.029124013 ChemAxon SMILES CS(=O)(=O)C1=CC=C(NC2=CC(Cl)=NC3=CC=NN23)C=C1 ChemAxon Molecular Formula C13H11ClN4O2S ChemAxon InChI InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3 ChemAxon InChIKey InChIKey=LVNXHNRYPADEAD-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 76.36 ChemAxon Refractivity 91.38 ChemAxon Polarizability 31.08 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 16.96 ChemAxon pKa (strongest basic) 1.35 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5287989 PubChem Substance 46506165 ChemSpider 4450238 BindingDB 11442 PDB CT7 BE0001072 Cyclin-dependent kinase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:(5-Methyl-6-Oxo-1,6-Dihydro-Pyridin-3-Yl)-1,2-Dideoxy-Ribofuranose-5-Monophosphate	" experimental This compound belongs to the pyridinones. These are compounds containing a pyridine ring, which bears a ketone. Pyridinones Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Hydropyridines Dihydropyridines Organophosphate Esters Organic Phosphoric Acids Tetrahydrofurans Oxolanes Secondary Alcohols Polyamines Dialkyl Ethers phosphoric acid ester organic phosphate tetrahydrofuran oxolane secondary alcohol polyamine dialkyl ether ether organonitrogen compound alcohol logP -1.2 ALOGPS logS -1.9 ALOGPS Water Solubility 4.26e+00 g/l ALOGPS logP -1.4 ChemAxon IUPAC Name {[(2S,3R,5R)-3-hydroxy-5-(5-methyl-6-oxo-1,6-dihydropyridin-3-yl)oxolan-2-yl]methoxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,5R)-3-hydroxy-5-(5-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]methoxyphosphonic acid ChemAxon Molecular Weight 305.221 ChemAxon Monoisotopic Weight 305.066438383 ChemAxon SMILES CC1=CC(=CNC1=O)[C@H]1C[C@@H](O)[C@H](COP(O)(O)=O)O1 ChemAxon Molecular Formula C11H16NO7P ChemAxon InChI InChI=1S/C11H16NO7P/c1-6-2-7(4-12-11(6)14)9-3-8(13)10(19-9)5-18-20(15,16)17/h2,4,8-10,13H,3,5H2,1H3,(H,12,14)(H2,15,16,17)/t8-,9-,10+/m1/s1 ChemAxon InChIKey InChIKey=MUWYCJQCZPFLFI-BBBLOLIVSA-N ChemAxon Polar Surface Area (PSA) 125.32 ChemAxon Refractivity 68.57 ChemAxon Polarizability 27.46 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.24 ChemAxon pKa (strongest basic) -2.6 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936875 PubChem Substance 46506947 PDB MTR "
drug:(5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid	" experimental This compound belongs to the indoloquinazolines. These are polycyclic aromatic compounds containing an indole fused to a quinazoline. Indoloquinazolines Organic Compounds Heterocyclic Compounds Naphthyridines Quinazolines Indole-3-acetic Acid Derivatives Indoles Pyrimidones Substituted Pyrroles Benzene and Substituted Derivatives Enolates Carboxylic Acids Polyamines indole-3-acetic acid derivative indole indole or derivative pyrimidone benzene pyrimidine substituted pyrrole pyrrole carboxylic acid derivative polyamine enolate carboxylic acid organonitrogen compound logP 2.3 ALOGPS logS -3.4 ALOGPS Water Solubility 1.30e-01 g/l ALOGPS logP 2.24 ChemAxon IUPAC Name 2-{5-oxo-5H,6H-indolo[1,2-a]quinazolin-7-yl}acetic acid ChemAxon Traditional IUPAC Name {5-oxo-6H-indolo[1,2-a]quinazolin-7-yl}acetic acid ChemAxon Molecular Weight 292.2888 ChemAxon Monoisotopic Weight 292.08479226 ChemAxon SMILES OC(=O)CC1=C2NC(=O)C3=CC=CC=C3N2C2=C1C=CC=C2 ChemAxon Molecular Formula C17H12N2O3 ChemAxon InChI InChI=1S/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21) ChemAxon InChIKey InChIKey=INSBKYCYLCEBOD-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 71.33 ChemAxon Refractivity 92.17 ChemAxon Polarizability 29.92 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.22 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447682 PubChem Substance 46507899 ChemSpider 394703 BindingDB 11319 PDB IQA BE0001209 Casein kinase II subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Casein kinase II subunit alpha Involved in protein kinase activity Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. The alpha and alpha' chains contain the catalytic site. Participates in Wnt signaling. CK2 phosphorylates 'Ser-392' of p53/TP53 following UV irradiation CSNK2A1 20p13 None 7.86 45144.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2457 GenAtlas CSNK2A1 GeneCards CSNK2A1 GenBank Gene Database J02853 GenBank Protein Database 598147 UniProtKB P68400 UniProt Accession CSK21_HUMAN CK II EC 2.7.11.1 >Casein kinase II subunit alpha MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINIT NNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTD FKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAE FYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYD QLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDF LDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGSSSMPGGSTPVSSANMMSGISSVPT PSPLGPLAGSPVIAAANPLGMPVPAAAGAQQ >1176 bp ATGTCGGGACCCGTGCCAAGCAGGGCCAGAGTTTACACAGATGTTAATACACACAGACCT CGAGAATACTGGGATTACGAGTCACATGTGGTGGAATGGGGAAATCAAGATGACTACCAG CTGGTTCGAAAATTAGGCCGAGGTAAATACAGTGAAGTATTTGAAGCCATCAACATCACA AATAATGAAAAAGTTGTTGTTAAAATTCTCAAGCCAGTAAAAAAGAAGAAAATTAAGCGT GAAATAAAGATTTTGGAGAATTTGAGAGGAGGTCCCAACATCATCACACTGGCAGACATT GTAAAAGACCCTGTGTCACGAACCCCCGCCTTGGTTTTTGAACACGTAAACAACACAGAC TTCAAGCAATTGTACCAGACGTTAACAGACTATGATATTCGATTTTACATGTATGAGATT CTGAAGGCCCTGGATTATTGTCACAGCATGGGAATTATGCACAGAGATGTCAAGCCCCAT AATGTCATGATTGATCATGAGCACAGAAAGCTACGACTAATAGACTGGGGTTTGGCTGAG TTTTATCATCCTGGCCAAGAATATAATGTCCGAGTTGCTTCCCGATACTTCAAAGGTCCT GAGCTACTTGTAGACTATCAGATGTACGATTATAGTTTGGATATGTGGAGTTTGGGTTGT ATGCTGGCAAGTATGATCTTTCGGAAGGAGCCATTTTTCCATGGACATGACAATTATGAT CAGTTGGTGAGGATAGCCAAGGTTCTGGGGACAGAAGATTTATATGACTATATTGACAAA TACAACATTGAATTAGATCCACGTTTCAATGATATCTTGGGCAGACACTCTCGAAAGCGA TGGGAACGCTTTGTCCACAGTGAAAATCAGCACCTTGTCAGCCCTGAGGCCTTGGATTTC CTGGACAAACTGCTGCGATATGACCACCAGTCACGGCTTACTGCAAGAGAGGCAATGGAG CACCCCTATTTCTACACTGTTGTGAAGGACCAGGCTCGAATGGGTTCATCTAGCATGCCA GGGGGCAGTACGCCCGTCAGCAGCGCCAATATGATGTCAGGGATTTCTTCAGTGCCAACC CCTTCACCCCTTGGACCTCTGGCAGGCTCACCAGTGATTGCTGCTGCCAACCCCCTTGGG ATGCCTGTTCCAGCTGCCGCTGGCGCTCAGCAGTAA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol	" experimental This compound belongs to the phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Phenylpyrimidines Organic Compounds Heterocyclic Compounds Diazines Pyrimidines and Pyrimidine Derivatives Pyrazolopyrimidines Aminopyrimidines and Derivatives Pyridines and Derivatives Benzene and Substituted Derivatives Pyrazoles Polyamines Primary Alcohols Secondary Amines pyrazolopyrimidine aminopyrimidine benzene pyridine azole pyrazole secondary amine primary alcohol polyamine alcohol amine organonitrogen compound logP 2.47 ALOGPS logS -4 ALOGPS Water Solubility 3.08e-02 g/l ALOGPS logP 1.99 ChemAxon IUPAC Name {5-phenyl-7-[(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}methanol ChemAxon Traditional IUPAC Name {5-phenyl-7-[(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}methanol ChemAxon Molecular Weight 331.3712 ChemAxon Monoisotopic Weight 331.143310191 ChemAxon SMILES OCC1=C2N=C(C=C(NCC3=CN=CC=C3)N2N=C1)C1=CC=CC=C1 ChemAxon Molecular Formula C19H17N5O ChemAxon InChI InChI=1S/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2 ChemAxon InChIKey InChIKey=RBLKWWBHDUBPFN-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 75.34 ChemAxon Refractivity 107.26 ChemAxon Polarizability 36.31 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.54 ChemAxon pKa (strongest basic) 4.82 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 21066379 PubChem Substance 99443454 ChemSpider 19872882 PDB 2SC BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL	" experimental This compound belongs to the n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. N-Benzylpiperidines Organic Compounds Heterocyclic Compounds Piperidines N-Benzylpiperidines Phenyltriazoles Indoles Indazoles Benzene and Substituted Derivatives Substituted Pyrroles Pyrazoles Tertiary Amines Primary Alcohols Polyamines phenyl-1,2,3-triazole indazole benzopyrazole indole or derivative indole substituted pyrrole benzene 1,2,3-triazole azole pyrazole pyrrole tertiary amine polyamine primary alcohol amine alcohol organonitrogen compound logP 3.81 ALOGPS logS -4.4 ALOGPS Water Solubility 1.80e-02 g/l ALOGPS logP 2.43 ChemAxon IUPAC Name (5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-2H-1,2,3-triazol-4-yl)methanol ChemAxon Traditional IUPAC Name (5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-2H-1,2,3-triazol-4-yl)methanol ChemAxon Molecular Weight 427.5016 ChemAxon Monoisotopic Weight 427.212058457 ChemAxon SMILES OCC1=NNN=C1C1=CC2=C(C=C1)C(=NN2)C1=CC2=C(N1)C=CC(CN1CCCCC1)=C2 ChemAxon Molecular Formula C24H25N7O ChemAxon InChI InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30) ChemAxon InChIKey InChIKey=FNWHPLLNMLOZTL-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 109.51 ChemAxon Refractivity 126.16 ChemAxon Polarizability 48.29 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.7 ChemAxon pKa (strongest basic) 9.07 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16058617 PubChem Substance 99443684 ChemSpider 22376375 PDB 710 BE0003382 Serine/threonine-protein kinase Chk1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase Chk1 Involved in protein kinase activity Required for checkpoint mediated cell cycle arrest in response to DNA damage or the presence of unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. Recognizes the substrate consensus sequence [R-X-X- S/T]. Binds to and phosphorylates CDC25A, CDC25B and CDC25C. Phosphorylation of CDC25A at 'Ser-178' and 'Thr-507' and phosphorylation of CDC25C at 'Ser-216' creates binding sites for 14-3-3 proteins which inhibit CDC25A and CDC25C. Phosphorylation of CDC25A at 'Ser-76', 'Ser-124', 'Ser-178', 'Ser-279' and 'Ser- 293' promotes proteolysis of CDC25A. Inhibition of CDC25 activity leads to increased inhibitory tyrosine phosphorylation of CDK- cyclin complexes and blocks cell cycle progression. Binds to and phosphorylates RAD51 at 'Thr-309', which may enhance the association of RAD51 with chromatin and promote DNA repair by homologous recombination. Binds to and phosphorylates TLK1 at 'Ser-743', which prevents the TLK1-dependent phosphorylation of the chromatin assembly factor ASF1A. This may affect chromatin assembly during S phase or DNA repair. May also phosphorylate multiple sites within the C-terminus of TP53, which promotes activation of TP53 by acetylation and enhances suppression of cellular proliferation CHEK1 11q24-q24 Nucleus. Cytoplasm None 8.38 54420.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1925 GenAtlas CHEK1 GenBank Gene Database AF016582 UniProtKB O14757 UniProt Accession CHK1_HUMAN EC 2.7.11.1 >Serine/threonine-protein kinase Chk1 MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINK MLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVY LHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLK RREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLA LLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDF SPVNSASSEENVKYSSSQPEPRTGLSLWDTSPSYIDKLVQGISFSQPTCPDHMLLNSQLL GTPGSSQNPWQRLVKRMTRFFTKLDADKSYQCLKETCEKLGYQWKKSCMNQVTISTTDRR NNKLIFKVNLLEMDDKILVDFRLSKGDGLEFKRHFLKIKGKLIDIVSSQKVWLPAT >1431 bp ATGGCAGTGCCCTTTGTGGAAGACTGGGACTTGGTGCAAACCCTGGGAGAAGGTGCCTAT GGAGAAGTTCAACTTGCTGTGAATAGAGTAACTGAAGAAGCAGTCGCAGTGAAGATTGTA GATATGAAGCGTGCCGTAGACTGTCCAGAAAATATTAAGAAAGAGATCTGTATCAATAAA ATGCTAAATCATGAAAATGTAGTAAAATTCTATGGTCACAGGAGAGAAGGCAATATCCAA TATTTATTTCTGGAGTACTGTAGTGGAGGAGAGCTTTTTGACAGAATAGAGCCAGACATA GGCATGCCTGAACCAGATGCTCAGAGATTCTTCCATCAACTCATGGCAGGGGTGGTTTAT CTGCATGGTATTGGAATAACTCACAGGGATATTAAACCAGAAAATCTTCTGTTGGATGAA AGGGATAACCTCAAAATCTCAGACTTTGGCTTGGCAACAGTATTTCGGTATAATAATCGT GAGCGTTTGTTGAACAAGATGTGTGGTACTTTACCATATGTTGCTCCAGAACTTCTGAAG AGAAGAGAATTTCATGCAGAACCAGTTGATGTTTGGTCCTGTGGAATAGTACTTACTGCA ATGCTCGCTGGAGAATTGCCATGGGACCAACCCAGTGACAGCTGTCAGGAGTATTCTGAC TGGAAAGAAAAAAAAACATACCTCAACCCTTGGAAAAAAATCGATTCTGCTCCTCTAGCT CTGCTGCATAAAATCTTAGTTGAGAATCCATCAGCAAGAATTACCATTCCAGACATCAAA AAAGATAGATGGTACAACAAACCCCTCAAGAAAGGGGCAAAAAGGCCCCGAGTCACTTCA GGTGGTGTGTCAGAGTCTCCCAGTGGATTTTCTAAGCACATTCAATCCAATTTGGACTTC TCTCCAGTAAACAGTGCTTCTAGTGAAGAAAATGTGAAGTACTCCAGTTCTCAGCCAGAA CCCCGCACAGGTCTTTCCTTATGGGATACCAGCCCCTCATACATTGATAAATTGGTACAA GGGATCAGCTTTTCCCAGCCCACATGTCCTGATCATATGCTTTTGAATAGTCAGTTACTT GGCACCCCAGGATCCTCACAGAACCCCTGGCAGCGGTTGGTCAAAAGAATGACACGATTC TTTACCAAATTGGATGCAGACAAATCTTATCAATGCCTGAAAGAGACTTGTGAGAAGTTG GGCTATCAATGGAAGAAAAGTTGTATGAATCAGGTTACTATATCAACAACTGATAGGAGA AACAATAAACTCATTTTCAAAGTGAATTTGTTAGAAATGGATGATAAAATATTGGTTGAC TTCCGGCTTTCTAAGGGTGATGGATTGGAGTTCAAGAGACACTTCCTGAAGATTAAAGGG AAGCTGATTGATATTGTGAGCAGCCAGAAGGTTTGGCTTCCTGCCACATGA PF00069 Pkinase function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification "
drug:(5BETA)-PREGNANE-3,20-DIONE	" experimental This compound belongs to the gluco/mineralocorticoids, progestogins and derivatives. These are steroids whose structure is based on an hydroxylated prostane moiety. Gluco/mineralocorticoids, Progestogins and Derivatives Organic Compounds Lipids Steroids and Steroid Derivatives Gluco/mineralocorticoids, Progestogins and Derivatives Ketosteroids Cyclohexanones Enolates Polyamines 3-keto-steroid 20-keto-steroid cyclohexanone ketone polyamine enolate carbonyl group logP 4.06 ALOGPS logS -5.4 ALOGPS Water Solubility 1.29e-03 g/l ALOGPS logP 4.19 ChemAxon IUPAC Name (1S,2S,7R,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one ChemAxon Traditional IUPAC Name (5β)-pregnane-3,20-dione ChemAxon Molecular Weight 316.4776 ChemAxon Monoisotopic Weight 316.240230268 ChemAxon SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O ChemAxon Molecular Formula C21H32O2 ChemAxon InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 ChemAxon InChIKey InChIKey=XMRPGKVKISIQBV-XWOJZHJZSA-N ChemAxon Polar Surface Area (PSA) 34.14 ChemAxon Refractivity 91.88 ChemAxon Polarizability 37.74 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 19.34 ChemAxon pKa (strongest basic) -7.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 30154 PubChem Compound 92745 PubChem Substance 99444028 ChemSpider 83723 PDB CI2 BE0003728 Nuclear receptor coactivator 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor coactivator 1 Involved in androgen receptor binding Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription factors. Displays histone acetyltransferase activity toward H3 and H4; the relevance of such activity remains however unclear. Plays a central role in creating multisubunit coactivator complexes that act via remodeling of chromatin, and possibly acts by participating in both chromatin remodeling and recruitment of general transcription factors. Required with NCOA2 to control energy balance between white and brown adipose tissues. Required for mediating steroid hormone response. Isoform 2 has a higher thyroid hormone-dependent transactivation activity than isoform 1 and isoform 3 NCOA1 2p23 Nucleus (By similarity) None 6.1 156755.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7668 GeneCards NCOA1 GenBank Gene Database U59302 GenBank Protein Database 1480646 UniProtKB Q15788 UniProt Accession NCOA1_HUMAN NCoA-1 Protein Hin-2 Renal carcinoma antigen NY-REN-52 RIP160 SRC-1 Steroid receptor coactivator 1 >Nuclear receptor coactivator 1 MSGLGDSSSDPANPDSHKRKGSPCDTLASSTEKRRREQENKYLEELAELLSANISDIDSL SVKPDKCKILKKTVDQIQLMKRMEQEKSTTDDDVQKSDISSSSQGVIEKESLGPLLLEAL DGFFFVVNCEGRIVFVSENVTSYLGYNQEELMNTSVYSILHVGDHAEFVKNLLPKSLVNG VPWPQEATRRNSHTFNCRMLIHPPDEPGTENQEACQRYEVMQCFTVSQPKSIQEDGEDFQ SCLICIARRLPRPPAITGVESFMTKQDTTGKIISIDTSSLRAAGRTGWEDLVRKCIYAFF QPQGREPSYARQLFQEVMTRGTASSPSYRFILNDGTMLSAHTKCKLCYPQSPDMQPFIMG IHIIDREHSGLSPQDDTNSGMSIPRVNPSVNPSISPAHGVARSSTLPPSNSNMVSTRINR QQSSDLHSSSHSNSSNSQGSFGCSPGSQIVANVALNQGQASSQSSNPSLNLNNSPMEGTG ISLAQFMSPRRQVTSGLATRPRMPNNSFPPNISTLSSPVGMTSSACNNNNRSYSNIPVTS LQGMNEGPNNSVGFSASSPVLRQMSSQNSPSRLNIQPAKAESKDNKEIASILNEMIQSDN SSSDGKPLDSGLLHNNDRLSDGDSKYSQTSHKLVQLLTTTAEQQLRHADIDTSCKDVLSC TGTSNSASANSSGGSCPSSHSSLTERHKILHRLLQEGSPSDITTLSVEPDKKDSASTSVS VTGQVQGNSSIKLELDASKKKESKDHQLLRYLLDKDEKDLRSTPNLSLDDVKVKVEKKEQ MDPCNTNPTPMTKPTPEEIKLEAQSQFTADLDQFDQLLPTLEKAAQLPGLCETDRMDGAV TSVTIKSEILPASLQSATARPTSRLNRLPELELEAIDNQFGQPGTGDQIPWTNNTVTAIN QSKSEDQCISSQLDELLCPPTTVEGRNDEKALLEQLVSFLSGKDETELAELDRALGIDKL VQGGGLDVLSERFPPQQATPPLIMEERPNLYSQPYSSPSPTANLPSPFQGMVRQKPSLGT MPVQVTPPRGAFSPGMGMQPRQTLNRPPAAPNQLRLQLQQRLQGQQQLIHQNRQAILNQF AATAPVGINMRSGMQQQITPQPPLNAQMLAQRQRELYSQQHRQRQLIQQQRAMLMRQQSF GNNLPPSSGLPVQMGNPRLPQGAPQQFPYPPNYGTNPGTPPASTSPFSQLAANPEASLAN RNSMVSRGMTGNIGGQFGTGINPQMQQNVFQYPGAGMVPQGEANFAPSLSPGSSMVPMPI PPPQSSLLQQTPPASGYQSPDMKAWQQGAIGNNNVFSQAVQNQPTPAQPGVYNNMSITVS MAGGNTNVQNMNPMMAQMQMSSLQMPGMNTVCPEQINDPALRHTGLYCNQLSSTDLLKTE ADGTQQVQQVQVFADVQCTVNLVGGDPYLNQPGPLGTQKPTSGPQTPQAQQKSLLQQLLT E >4323 bp ATGAGTGGCCTCGGGGACAGTTCATCCGACCCTGCTAACCCAGACTCACATAAGAGGAAA GGATCGCCATGTGACACACTGGCATCAAGCACGGAAAAGAGGCGCAGGGAGCAAGAAAAT AAATATTTAGAAGAACTAGCTGAGTTACTGTCTGCCAACATTAGTGACATTGACAGCTTG AGTGTAAAACCAGACAAATGCAAGATTTTGAAGAAAACAGTCGATCAGATACAGCTAATG AAGAGAATGGAACAAGAGAAATCAACAACTGATGACGATGTACAGAAATCAGACATCTCA TCAAGTAGTCAAGGAGTGATAGAAAAGGAATCCTTGGGACCCCTTCTTTTGGAGGCTTTG GATGGATTTTTCTTTGTTGTGAACTGTGAAGGGAGAATTGTATTTGTGTCAGAGAATGTA ACCAGCTACTTAGGTTACAATCAGGAGGAATTAATGAATACCAGCGTCTACAGCATACTG CACGTGGGGGATCATGCAGAATTTGTGAAGAATCTGCTACCAAAATCACTAGTAAATGGA GTTCCTTGGCCTCAAGAGGCAACACGACGAAATAGCCATACCTTTAACTGCAGGATGCTA ATTCACCCTCCAGATGAGCCAGGGACCGAGAACCAAGAAGCTTGCCAGCGTTATGAAGTA ATGCAGTGTTTCACTGTGTCACAGCCAAAATCAATTCAAGAGGATGGAGAAGATTTCCAG TCATGTCTGATTTGTATTGCACGGCGATTACCTCGGCCTCCAGCTATTACGGGTGTAGAA TCCTTTATGACCAAGCAAGATACTACAGGTAAAATCATCTCTATTGATACTAGTTCCCTG AGAGCTGCTGGCAGAACTGGTTGGGAAGATTTAGTGAGGAAGTGCATTTATGCTTTTTTC CAACCTCAGGGCAGAGAACCATCTTATGCCAGACAGCTGTTCCAAGAAGTGATGACTCGT GGCACTGCCTCCAGCCCCTCCTATAGATTCATATTGAATGATGGGACAATGCTTAGCGCC CACACCAAGTGTAAACTTTGCTACCCTCAAAGTCCAGACATGCAACCTTTCATCATGGGA ATTCATATCATCGACAGGGAGCACAGTGGGCTTTCTCCTCAAGATGACACTAATTCTGGA ATGTCAATTCCCCGAGTAAATCCCTCGGTCAATCCTAGTATCTCTCCAGCTCATGGTGTG GCTCGTTCATCCACATTGCCACCATCCAACAGCAACATGGTATCCACCAGAATAAACCGC CAGCAGAGCTCAGACCTTCATAGCAGCAGTCATAGTAATTCTAGCAACAGCCAAGGAAGT TTCGGATGCTCACCCGGAAGTCAGATTGTAGCCAATGTTGCCTTAAACCAAGGACAGGCC AGTTCACAGAGCAGTAATCCCTCTTTAAACCTCAATAATTCTCCTATGGAAGGTACAGGA ATATCCCTAGCACAGTTCATGTCTCCAAGGAGACAGGTTACTTCTGGATTGGCAACAAGG CCCAGGATGCCAAACAATTCCTTTCCTCCTAATATTTCGACATTAAGCTCTCCCGTTGGC ATGACAAGTAGTGCCTGTAATAATAATAACCGATCTTATTCAAACATCCCAGTAACATCT TTACAGGGTATGAATGAAGGACCCAATAACTCCGTTGGCTTCTCTGCCAGTTCTCCAGTC CTCAGGCAGATGAGCTCACAGAATTCACCTAGCAGATTAAATATACAACCAGCAAAAGCT GAGTCCAAAGATAACAAAGAGATTGCCTCAATTTTAAATGAAATGATTCAATCTGACAAC AGCTCTAGTGATGGCAAACCTCTGGATTCAGGGCTTCTGCATAACAATGACAGACTTTCA GATGGAGACAGTAAATACTCTCAAACCAGTCACAAACTAGTGCAGCTTTTGACAACAACT GCCGAACAGCAGTTACGGCATGCTGATATAGACACAAGCTGCAAAGATGTCCTGTCTTGC ACAGGCACTTCCAACTCTGCCTCTGCTAACTCTTCAGGAGGTTCTTGTCCCTCTTCTCAT AGCTCATTGACAGAACGGCATAAAATTCTACACCGGCTCTTACAGGAGGGTAGCCCCTCA GATATCACCACTTTGTCTGTCGAGCCTGATAAAAAGGACAGTGCATCTACTTCTGTGTCA GTGACTGGACAGGTACAAGGAAACTCCAGTATAAAACTAGAACTGGATGCTTCAAAGAAA AAAGAATCAAAAGACCATCAGCTCCTACGCTATCTTTTAGATAAAGATGAGAAAGATTTA AGATCAACTCCAAACCTGAGCCTGGATGATGTAAAGGTGAAAGTGGAAAAGAAAGAACAG ATGGATCCATGTAATACAAACCCAACCCCAATGACCAAACCCACTCCTGAGGAAATAAAA CTGGAGGCCCAGAGCCAGTTTACAGCTGACCTTGACCAGTTTGATCAGTTACTGCCCACG CTGGAGAAGGCAGCACAGTTGCCAGGCTTATGTGAGACAGACAGGATGGATGGTGCGGTC ACCAGTGTAACCATCAAATCGGAGATCCTGCCAGCTTCACTTCAGTCCGCCACTGCCAGA CCCACTTCCAGGCTAAATAGATTACCTGAGCTGGAATTGGAAGCAATTGATAACCAATTT GGACAACCAGGAACAGGCGATCAGATTCCATGGACAAATAATACAGTGACAGCTATAAAT CAGAGTAAATCAGAAGACCAGTGTATTAGCTCACAATTAGATGAGCTTCTCTGTCCACCC ACAACAGTAGAAGGGAGAAATGATGAGAAGGCTCTTCTTGAACAGCTGGTATCCTTCCTT AGTGGCAAAGATGAAACTGAGCTAGCTGAACTAGACAGAGCTCTGGGAATTGACAAACTT GTTCAGGGGGGTGGATTAGATGTATTATCAGAGAGATTTCCACCACAACAAGCAACGCCA CCTTTGATCATGGAAGAAAGACCCAACCTTTATTCCCAGCCTTACTCTTCTCCTTCTCCT ACTGCCAATCTCCCTAGCCCTTTCCAAGGCATGGTCAGGCAAAAACCTTCACTGGGGACG ATGCCTGTTCAAGTAACACCTCCCCGAGGTGCTTTTTCACCTGGCATGGGCATGCAGCCC AGGCAAACTCTAAACAGACCTCCGGCTGCACCTAACCAGCTTCGACTTCAACTACAGCAG CGATTACAGGGACAACAGCAGTTGATACACCAAAATCGGCAAGCTATCTTAAACCAGTTT GCAGCAACTGCTCCTGTTGGCATCAATATGAGATCAGGCATGCAACAGCAAATTACACCT CAGCCACCCCTGAATGCTCAAATGTTGGCACAACGTCAGCGGGAACTGTACAGTCAACAG CACCGACAGAGGCAGCTAATACAGCAGCAAAGAGCCATGCTTATGAGGCAGCAAAGCTTT GGGAACAACCTCCCTCCCTCATCTGGACTACCAGTTCAAATGGGGAACCCCCGTCTTCCT CAGGGTGCTCCACAGCAATTCCCCTATCCACCAAACTATGGTACAAATCCAGGAACCCCA CCTGCTTCTACCAGCCCGTTTTCACAACTAGCAGCAAATCCTGAAGCATCCTTGGCCAAC CGCAACAGCATGGTGAGCAGAGGCATGACAGGAAACATAGGAGGACAGTTTGGCACTGGA ATCAATCCTCAGATGCAGCAGAATGTCTTCCAGTATCCAGGAGCAGGAATGGTTCCCCAA GGTGAGGCCAACTTTGCTCCATCTCTAAGCCCTGGGAGCTCCATGGTGCCGATGCCAATC CCTCCTCCTCAGAGTTCTCTGCTCCAGCAAACTCCACCTGCCTCCGGGTATCAGTCACCA GACATGAAGGCCTGGCAGCAAGGAGCGATAGGAAACAACAATGTGTTCAGTCAAGCTGTC CAGAACCAGCCCACGCCTGCACAGCCAGGAGTATACAACAACATGAGCATCACCGTTTCC ATGGCAGGTGGAAATACGAATGTTCAGAACATGAACCCAATGATGGCCCAGATGCAGATG AGCTCTTTGCAGATGCCAGGAATGAACACTGTGTGCCCTGAGCAGATAAATGATCCCGCA CTGAGACACACAGGCCTCTACTGCAACCAGCTCTCATCCACTGACCTTCTCAAAACAGAA GCAGATGGAACCCAGGTGCAACAGGTTCAGGTGTTTGCTGACGTCCAGTGTACAGTGAAT CTGGTAGGCGGGGACCCTTACCTGAACCAGCCTGGTCCACTGGGAACTCAAAAGCCCACG TCAGGACCACAGACCCCCCAGGCCCAGCAGAAGAGCCTCCTTCAGCAGCTACTGACTGAA TAA PF00989 PAS PF00010 HLH PF07469 DUF1518 PF08815 Nuc_rec_co-act PF08832 SRC-1 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function signal transducer activity function transcription factor binding function transcription regulator activity function transcription cofactor activity function transcription coactivator activity function binding function protein binding process cellular process process cell communication process signal transduction process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription BE0000412 Retinoic acid receptor RXR-alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Retinoic acid receptor RXR-alpha Involved in transcription factor activity Nuclear hormone receptor. Involved in the retinoic acid response pathway. Binds 9-cis retinoic acid (9C-RA). ARF6 acts as a key regulator of the tissue-specific adipocyte P2 (aP2) enhancer RXRA 9q34.3 Nucleus None 7.86 50812.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10477 GenAtlas RXRA GeneCards RXRA GenBank Gene Database X52773 GenBank Protein Database 35885 IUPHAR 610 Guide to Pharmacology 108 UniProtKB P19793 UniProt Accession RXRA_HUMAN Retinoid X receptor alpha >Retinoic acid receptor RXR-alpha MDTKHFLPLDFSTQVNSSLTSPTGRGSMAAPSLHPSLGPGIGSPGQLHSPISTLSSPING MGPPFSVISSPMGPHSMSVPTTPTLGFSTGSPQLSSPMNPVSSSEDIKPPLGLNGVLKVP AHPSGNMASFTKHICAICGDRSSGKHYGVYSCEGCKGFFKRTVRKDLTYTCRDNKDCLID KRQRNRCQYCRYQKCLAMGMKREAVQEERQRGKDRNENEVESTSSANEDMPVERILEAEL AVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVIL LRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDM QMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLL RLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT >1389 bp ATGGACACCAAACATTTCCTGCCGCTCGATTTCTCCACCCAGGTGAACTCCTCCCTCACC TCCCCGACGGGGCGAGGCTCCATGGCTGCCCCCTCGCTGCACCCGTCCCTGGGGCCTGGC ATCGGCTCCCCGGGACAGCTGCATTCTCCCATCAGCACCCTGAGCTCCCCCATCAACGGC ATGGGCCCGCCTTTCTCGGTCATCAGCTCCCCCATGGGCCCCCACTCCATGTCGGTGCCC ACCACACCCACCCTGGGCTTCAGCACTGGCAGCCCCCAGCTCAGCTCACCTATGAACCCC GTCAGCAGCAGCGAGGACATCAAGCCCCCCCTGGGCCTCAATGGCGTCCTCAAGGTCCCC GCCCACCCCTCAGGAAACATGGCTTCCTTCACCAAGCACATCTGCGCCATCTGCGGGGAC CGCTCCTCAGGCAAGCACTATGGAGTGTACAGCTGCGAGGGGTGCAAGGGCTTCTTCAAG CGGACGGTGCGCAAGGACCTGACCTACACCTGCCGCGACAACAAGGACTGCCTGATTGAC AAGCGGCAGCGGAACCGGTGCCAGTACTGCCGCTACCAGAAGTGCCTGGCCATGGGCATG AAGCGGGAAGCCGTGCAGGAGGAGCGGCAGCGTGGCAAGGACCGGAACGAGAATGAGGTG GAGTCGACCAGCAGCGCCAACGAGGACATGCCGGTGGAGAGGATCCTGGAGGCTGAGCTG GCCGTGGAGCCCAAGACCGAGACCTACGTGGAGGCAAACATGGGGCTGAACCCCAGCTCG CCGAACGACCCTGTCACCAACATTTGCCAAGCAGCCGACAAACAGCTTTTCACCCTGGTG GAGTGGGCCAAGCGGATCCCACACTTCTCAGAGCTGCCCCTGGACGACCAGGTCATCCTG CTGCGGGCAGGCTGGAATGAGCTGCTCATCGCCTCCTTCTCCCACCGCTCCATCGCCGTG AAGGACGGGATCCTCCTGGCCACCGGGCTGCACGTCCACCGGAACAGCGCCCACAGCGCA GGGGTGGGCGCCATCTTTGACAGGGTGCTGACGGAGCTTGTGTCCAAGATGCGGGACATG CAGATGGACAAGACGGAGCTGGGCTGCCTGCGCGCCATCGTCCTCTTTAACCCTGACTCC AAGGGGCTCTCGAACCCGGCCGAGGTGGAGGCGCTGAGGGAGAAGGTCTATGCGTCCTTG GAGGCCTACTGCAAGCACAAGTACCCAGAGCAGCCGGGAAGGTTCGCTAAGCTCTTGCTC CGCCTGCCGGCTCTGCGCTCCATCGGGCTCAAATGCCTGGAACATCTCTTCTTCTTCAAG CTCATCGGGGACACACCCATTGACACCTTCCTTATGGAGATGCTGGAGGCGCCGCACCAA ATGACTTAG PF00104 Hormone_recep PF00105 zf-C4 component membrane-bound organelle component intracellular membrane-bound organelle component nucleus component organelle function signal transducer activity function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function steroid binding function ligand-dependent nuclear receptor activity function DNA binding function binding process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process BE0003848 Nuclear receptor subfamily 1 group I member 3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor subfamily 1 group I member 3 Involved in androgen receptor activity Binds and transactivates the retinoic acid response elements that control expression of the retinoic acid receptor beta 2 and alcohol dehydrogenase 3 genes. Transactivates both the phenobarbital responsive element module of the human CYP2B6 gene and the CYP3A4 xenobiotic response element NR1I3 1q23.3 Nucleus (By similarity) None 8.26 39942.1 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7969 GeneCards NR1I3 GenBank Gene Database Z30425 GenBank Protein Database 458542 UniProtKB Q14994 UniProt Accession NR1I3_HUMAN CAR Constitutive activator of retinoid response Constitutive active response Constitutive androstane receptor Orphan nuclear receptor MB67 >Nuclear receptor subfamily 1 group I member 3 MASREDELRNCVVCGDQATGYHFNALTCEGCKGFFRRTVSKSIGPTCPFAGSCEVSKTQR RHCPACRLQKCLDAGMRKDMILSAEALALRRAKQAQRRAQQTPVQLSKEQEELIRTLLGA HTRHMGTMFEQFVQFRPPAHLFIHHQPLPTLAPVLPLVTHFADINTFMVLQVIKFTKDLP VFRSLPIEDQISLLKGAAVEICHIVLNTTFCLQTQNFLCGPLRYTIEDGARVSPTVGFQV EFLELLFHFHGTLRKLQLQEPEYVLLAAMALFSPDRPGVTQRDEIDQLQEEMALTLQSYI KGQQRRPRDRFLYAKLLGLLAELRSINEAYGYQIQHIQGLSAMMPLLQEICS >1047 bp ATGGCCAGTAGGGAAGATGAGCTGAGGAACTGTGTGGTATGTGGGGACCAAGCCACAGGC TACCACTTTAATGCGCTGACTTGTGAGGGCTGCAAGGGTTTCTTCAGGAGAACAGTCAGC AAAAGCATTGGTCCCACCTGCCCCTTTGCTGGAAGCTGTGAAGTCAGCAAGACTCAGAGG CGCCACTGCCCAGCCTGCAGGTTGCAGAAGTGCTTAGATGCTGGCATGAGGAAAGACATG ATACTGTCGGCAGAAGCCCTGGCATTGCGGCGAGCAAAGCAGGCCCAGCGGCGGGCACAG CAAACACCTGTGCAACTGAGTAAGGAGCAAGAAGAGCTGATCCGGACACTCCTGGGGGCC CACACCCGCCACATGGGCACCATGTTTGAACAGTTTGTGCAGTTTAGGCCTCCAGCTCAT CTGTTCATCCATCACCAGCCCTTGCCCACCCTGGCCCCTGTGCTGCCTCTGGTCACACAC TTCGCAGACATCAACACTTTCATGGTACTGCAAGTCATCAAGTTTACTAAGGACCTGCCC GTCTTCCGTTCCCTGCCCATTGAAGACCAGATCTCCCTTCTCAAGGGAGCAGCTGTGGAA ATCTGTCACATCGTACTCAATACCACTTTCTGTCTCCAAACACAAAACTTCCTCTGCGGG CCTCTTCGCTACACAATTGAAGATGGAGCCCGTGTGGGGTTCCAGGTAGAGTTTTTGGAG TTGCTCTTTCACTTCCATGGAACACTACGAAAACTGCAGCTCCAAGAGCCTGAGTATGTG CTCTTGGCTGCCATGGCCCTCTTCTCTCCTGACCGACCTGGAGTTACCCAGAGAGATGAG ATTGATCAGCTGCAAGAGGAGATGGCACTGACTCTGCAAAGCTACATCAAGGGCCAGCAG CGAAGGCCCCGGGATCGGTTTCTGTATGCGAAGTTGCTAGGCCTGCTGGCTGAGCTCCGG AGCATTAATGAGGCCTACGGGTACCAAATCCAGCACATCCAGGGCCTGTCTGCCATGATG CCGCTGCTCCAGGAGATCTGCAGCTGA PF00104 Hormone_recep PF00105 zf-C4 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function signal transducer activity function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process BE0003610 3-oxo-5-beta-steroid 4-dehydrogenase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 3-oxo-5-beta-steroid 4-dehydrogenase Involved in aldo-keto reductase activity Efficiently catalyzes the reduction of progesterone, androstenedione, 17-alpha-hydroxyprogesterone and testosterone to 5-beta-reduced metabolites. The bile acid intermediates 7- alpha,12-alpha-dihydroxy-4-cholesten-3-one and 7-alpha-hydroxy-4- cholesten-3-one can also act as substrates AKR1D1 7q32-q33 Cytoplasm None 7.58 37376.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:388 GeneCards AKR1D1 GenBank Gene Database Z28339 GenBank Protein Database 431857 UniProtKB P51857 UniProt Accession AK1D1_HUMAN Aldo-keto reductase family 1 member D1 Delta(4)-3-ketosteroid 5-beta-reductase Delta(4)-3-oxosteroid 5-beta-reductase >3-oxo-5-beta-steroid 4-dehydrogenase MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQN EHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIE VPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELIL NKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLK DALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIE ALNKNVRFVELLMWRDHPEYPFHDEY >981 bp ATGGATCTCAGTGCTGCAAGTCACCGCATACCTCTAAGTGATGGAAACAGCATTCCCATC ATCGGACTTGGTACCTACTCAGAACCTAAATCGACCCCTAAGGGAGCCTGTGCAACATCG GTGAAGGTTGCTATTGACACAGGGTACCGACATATTGATGGGGCCTACATCTACCAAAAT GAACACGAAGTTGGGGAGGCCATCAGGGAGAAGATAGCAGAAGGAAAGGTGCGGAGGGAA GATATCTTCTACTGTGGAAAGCTATGGGCTACAAATCATGTCCCAGAGATGGTCCGCCCA ACCCTGGAGAGGACACTCAGGGTCCTCCAGCTAGATTATGTGGATCTTTACATCATTGAA GTACCCATGGCCTTTAAGCCAGGAGATGAAATATACCCTAGAGATGAGAATGGCAAATGG TTATATCACAAGTCAAATCTGTGTGCCACTTGGGAGGCGATGGAAGCTTGCAAAGACGCT GGCTTGGTGAAATCCCTGGGAGTGTCCAATTTTAACCGCAGGCAGCTGGAGCTCATCCTG AACAAGCCAGGACTCAAACACAAGCCAGTCAGCAACCAGGTTGAGTGCCATCCGTATTTC ACCCAGCCAAAACTCTTGAAATTTTGCCAACAACATGACATTGTCATTACTGCATATAGC CCTTTGGGGACCAGTAGGAATCCAATCTGGGTGAATGTTTCTTCTCCACCTTTGTTAAAG GATGCACTTCTAAACTCATTGGGGAAAAGGTACAATAAGACAGCAGCTCAAATTGTTTTG CGTTTCAACATCCAGCGAGGGGTGGTTGTCATTCCTAAAAGCTTTAATCTTGAAAGGATC AAAGAAAATTTTCAGATCTTTGACTTTTCTCTCACTGAAGAAGAAATGAAGGACATTGAA GCCTTGAATAAAAATGTCCGCTTTGTAGAATTGCTCATGTGGCGCGATCATCCTGAATAC CCATTTCATGATGAATACTGA PF00248 Aldo_ket_red function oxidoreductase activity function catalytic activity "
drug:(5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE	" experimental This compound belongs to the hydroxybenzoic acid derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid. Hydroxybenzoic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzoic Acid and Derivatives p-Chlorophenols Resorcinols o-Chlorophenols Chlorobenzenes Aryl Chlorides Ketones Carboxylic Acid Esters Dialkyl Ethers Polyamines Enols Organochlorides 4-chlorophenol 2-chlorophenol 4-halophenol resorcinol 2-halophenol chlorobenzene phenol derivative aryl halide aryl chloride ketone carboxylic acid ester dialkyl ether polyamine enol carboxylic acid derivative carbonyl group organochloride organohalogen logP 3.33 ALOGPS logS -3.4 ALOGPS Water Solubility 1.22e-01 g/l ALOGPS logP 4.03 ChemAxon IUPAC Name 12-chloro-13,15-dihydroxy-1,3,4,7,8,9,10,11-octahydro-2-benzoxacyclotridecine-1,10-dione ChemAxon Traditional IUPAC Name 12-chloro-13,15-dihydroxy-3,4,7,8,9,11-hexahydro-2-benzoxacyclotridecine-1,10-dione ChemAxon Molecular Weight 324.756 ChemAxon Monoisotopic Weight 324.076451361 ChemAxon SMILES OC1=CC(O)=C2C(CC(=O)CCC\C=C\CCOC2=O)=C1Cl ChemAxon Molecular Formula C16H17ClO5 ChemAxon InChI InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1+ ChemAxon InChIKey InChIKey=AQKZYZQONWDDLS-HNQUOIGGSA-N ChemAxon Polar Surface Area (PSA) 83.83 ChemAxon Refractivity 84.12 ChemAxon Polarizability 31.64 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 7.03 ChemAxon pKa (strongest basic) -4.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11963552 PubChem Substance 99444764 ChemSpider 10137721 PDB NP5 BE0001898 Heat shock protein HSP 90-beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Heat shock protein HSP 90-beta Posttranslational modification, protein turnover, chaperones Molecular chaperone. Has ATPase activity HSP90AB1 6p12 Cytoplasm. Melanosome. Note=Identified by mass spectrometry in melanosome fractions from stage I to None 4.68 83265.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5258 GenAtlas HSP90AB1 GeneCards HSP90AB1 GenBank Gene Database M16660 GenBank Protein Database 306891 UniProtKB P08238 UniProt Accession HS90B_HUMAN HSP 84 HSP 90 >Heat shock protein HSP 90-beta MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLT DPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAG ADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTK VILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEE DKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEE YGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFIPRRAPFDLFENKKKKNNIKLYVRRV FIMDSCDELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNIVKKCLELFSELA EDKENYKKFYEAFSKNLKLGIHEDSTNRRRLSELLRYHTSQSGDEMTSLSEYVSRMKETQ KSIYYITGESKEQVANSAFVERVRKRGFEVVYMTEPIDEYCVQQLKEFDGKSLVSVTKEG LELPEDEEEKKKMEESKAKFENLCKLMKEILDKKVEKVTISNRLVSSPCCIVTSTYGWTA NMERIMKAQALRDNSTMGYMMAKKHLEINPDHPIVETLRQKAEADKNDKAVKDLVVLLFE TALLSSGFSLEDPQTHSNRIYRMIKLGLGIDEDEVAAEEPNAAVPDEIPPLEGDEDASRM EEVD >2175 bp ATGCCTGAGGAAGTGCACCATGGAGAGGAGGAGGTGGAGACTTTTGCCTTTCAGGCAGAA ATTGCCCAACTCATGTCCCTCATCATCAATACCTTCTATTCCAACAAGGAGATTTTCCTT CGGGAGTTGATCTCTAATGCTTCTGATGCCTTGGACAAGATTCGCTATGAGAGCCTGACA GACCCTTCGAAGTTGGACAGTGGTAAAGAGCTGAAAATTGACATCATCCCCAACCCTCAG GAACGTACCCTGACTTTGGTAGACACAGGCATTGGCATGACCAAAGCTGATCTCATAAAT AATTTGGGAACCATTGCCAAGTCTGGTACTAAAGCATTCATGGAGGCTCTTCAGGCTGGT GCAGACATCTCCATGATTGGGCAGTTTGGTGTTGGCTTTTATTCTGCCTACTTGGTGGCA GAGAAAGTGGTTGTGATCAGAAAGCACAACGATGATGAACAGTATGCTTGGGAGTCTTCT GCTGGAGGTTCCTTCACTGTGCGTGCTGACCATGGTGAGCCCATTGGCATGGGTACCAAA GTGATCCTCCATCTTAAAGAAGATCAGACAGAGTACCTAGAAGAGAGGCGGGTCAAAGAA GTAGTGAAGAAGCATTCTCAGTTCATAGGCTATCCCATCACCCTTTATTTGGAGAAGGAA CGAGAGAAGGAAATTAGTGATGATGAGGCAGAGGAAGAGAAAGGTGAGAAAGAAGAGGAA GATAAAGATGATGAAGAAAAGCCCAAGATCGAAGATGTGGGTTCAGATGAGGAGGATGAC AGCGGTAAGGATAAGAAGAAGAAAACTAAGAAGATCAAAGAGAAATACATTGATCAGGAA GAACTAAACAAGACCAAGCCTATTTGGACCAGAAACCCTGATGACATCACCCAAGAGGAG TATGGAGAATTCTACAAGAGCCTCACTAATGACTGGGAAGACCACTTGGCAGTCAAGCAC TTTTCTGTAGAAGGTCAGTTGGAATTCAGGGCATTGCTATTTATTCCTCGTCGGGCTCCC TTTGACCTTTTTGAGAACAAGAAGAAAAAGAACAACATCAAACTCTATGTCCGCCGTGTG TTCATCATGGACAGCTGTGATGAGTTGATACCAGAGTATCTCAATTTTATCCGTGGTGTG GTTGACTCTGAGGATCTGCCCCTGAACATCTCCCGAGAAATGCTCCAGCAGAGCAAAATC TTGAAAGTCATTCGCAAAAACATTGTTAAGAAGTGCCTTGAGCTCTTCTCTGAGCTGGCA GAAGACAAGGAGAATTACAAGAAATTCTATGAGGCATTCTCTAAAAATCTCAAGCTTGGA ATCCACGAAGACTCCACTAACCGCCGCCGCCTGTCTGAGCTGCTGCGCTATCATACCTCC CAGTCTGGAGATGAGATGACATCTCTGTCAGAGTATGTTTCTCGCATGAAGGAGACACAG AAGTCCATCTATTACATCACTGGTGAGAGCAAAGAGCAGGTGGCCAACTCAGCTTTTGTG GAGCGAGTGCGGAAACGGGGCTTCGAGGTGGTATATATGACCGAGCCCATTGACGAGTAC TGTGTGCAGCAGCTCAAGGAATTTGATGGGAAGAGCCTGGTCTCAGTTACCAAGGAGGGT CTGGAGCTGCCTGAGGATGAGGAGGAGAAGAAGAAGATGGAAGAGAGCAAGGCAAAGTTT GAGAACCTCTGCAAGCTCATGAAAGAAATCTTAGATAAGAAGGTTGAGAAGGTGACAATC TCCAATAGACTTGTGTCTTCACCTTGCTGCATTGTGACCAGCACCTACGGCTGGACAGCC AATATGGAGCGGATCATGAAAGCCCAGGCACTTCGGGACAACTCCACCATGGGCTATATG ATGGCCAAAAAGCACCTGGAGATCAACCCTGACCACCCCATTGTGGAGACGCTGCGGCAG AAGGCTGAGGCCGACAAGAATGATAAGGCAGTTAAGGACCTGGTGGTGCTGCTGTTTGAA ACCGCCCTGCTATCTTCTGGCTTTTCCCTTGAGGATCCCCAGACCCACTCCAACCGCATC TATCGCATGATCAAGCTAGGTCTAGGTATTGATGAAGATGAAGTGGCAGCAGAGGAACCC AATGCTGCAGTTCCTGATGAGATCCCCCCTCTCGAGGGCGATGAGGATGCGTCTCGCATG GAAGAAGTCGATTAG PF02518 HATPase_c PF00183 HSP90 function unfolded protein binding function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function protein binding function ATP binding function binding process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process protein folding "
drug:(5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE	" experimental This compound belongs to the hydroxybenzoic acid derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid. Hydroxybenzoic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzoic Acid and Derivatives p-Chlorophenols Resorcinols o-Chlorophenols Chlorobenzenes Aryl Chlorides Ketones Carboxylic Acid Esters Dialkyl Ethers Polyamines Enols Organochlorides 4-chlorophenol 2-chlorophenol 4-halophenol resorcinol 2-halophenol chlorobenzene phenol derivative aryl halide aryl chloride ketone carboxylic acid ester dialkyl ether polyamine enol carboxylic acid derivative carbonyl group organochloride organohalogen logP 4.22 ALOGPS logS -3.6 ALOGPS Water Solubility 8.90e-02 g/l ALOGPS logP 4.92 ChemAxon IUPAC Name 14-chloro-15,17-dihydroxy-1,3,4,7,8,9,10,11,12,13-decahydro-2-benzoxacyclopentadecine-1,12-dione ChemAxon Traditional IUPAC Name 14-chloro-15,17-dihydroxy-3,4,7,8,9,10,11,13-octahydro-2-benzoxacyclopentadecine-1,12-dione ChemAxon Molecular Weight 352.809 ChemAxon Monoisotopic Weight 352.107751489 ChemAxon SMILES OC1=CC(O)=C2C(CC(=O)CCCCC\C=C\CCOC2=O)=C1Cl ChemAxon Molecular Formula C18H21ClO5 ChemAxon InChI InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2/b5-3+ ChemAxon InChIKey InChIKey=VZTAZMSAAIUZJV-HWKANZROSA-N ChemAxon Polar Surface Area (PSA) 83.83 ChemAxon Refractivity 93.33 ChemAxon Polarizability 35.73 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 7.03 ChemAxon pKa (strongest basic) -4.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11987878 PubChem Substance 99444624 ChemSpider 10160351 PDB M1S BE0001898 Heat shock protein HSP 90-beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Heat shock protein HSP 90-beta Posttranslational modification, protein turnover, chaperones Molecular chaperone. Has ATPase activity HSP90AB1 6p12 Cytoplasm. Melanosome. Note=Identified by mass spectrometry in melanosome fractions from stage I to None 4.68 83265.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5258 GenAtlas HSP90AB1 GeneCards HSP90AB1 GenBank Gene Database M16660 GenBank Protein Database 306891 UniProtKB P08238 UniProt Accession HS90B_HUMAN HSP 84 HSP 90 >Heat shock protein HSP 90-beta MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLT DPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAG ADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTK VILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEE DKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEE YGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFIPRRAPFDLFENKKKKNNIKLYVRRV FIMDSCDELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNIVKKCLELFSELA EDKENYKKFYEAFSKNLKLGIHEDSTNRRRLSELLRYHTSQSGDEMTSLSEYVSRMKETQ KSIYYITGESKEQVANSAFVERVRKRGFEVVYMTEPIDEYCVQQLKEFDGKSLVSVTKEG LELPEDEEEKKKMEESKAKFENLCKLMKEILDKKVEKVTISNRLVSSPCCIVTSTYGWTA NMERIMKAQALRDNSTMGYMMAKKHLEINPDHPIVETLRQKAEADKNDKAVKDLVVLLFE TALLSSGFSLEDPQTHSNRIYRMIKLGLGIDEDEVAAEEPNAAVPDEIPPLEGDEDASRM EEVD >2175 bp ATGCCTGAGGAAGTGCACCATGGAGAGGAGGAGGTGGAGACTTTTGCCTTTCAGGCAGAA ATTGCCCAACTCATGTCCCTCATCATCAATACCTTCTATTCCAACAAGGAGATTTTCCTT CGGGAGTTGATCTCTAATGCTTCTGATGCCTTGGACAAGATTCGCTATGAGAGCCTGACA GACCCTTCGAAGTTGGACAGTGGTAAAGAGCTGAAAATTGACATCATCCCCAACCCTCAG GAACGTACCCTGACTTTGGTAGACACAGGCATTGGCATGACCAAAGCTGATCTCATAAAT AATTTGGGAACCATTGCCAAGTCTGGTACTAAAGCATTCATGGAGGCTCTTCAGGCTGGT GCAGACATCTCCATGATTGGGCAGTTTGGTGTTGGCTTTTATTCTGCCTACTTGGTGGCA GAGAAAGTGGTTGTGATCAGAAAGCACAACGATGATGAACAGTATGCTTGGGAGTCTTCT GCTGGAGGTTCCTTCACTGTGCGTGCTGACCATGGTGAGCCCATTGGCATGGGTACCAAA GTGATCCTCCATCTTAAAGAAGATCAGACAGAGTACCTAGAAGAGAGGCGGGTCAAAGAA GTAGTGAAGAAGCATTCTCAGTTCATAGGCTATCCCATCACCCTTTATTTGGAGAAGGAA CGAGAGAAGGAAATTAGTGATGATGAGGCAGAGGAAGAGAAAGGTGAGAAAGAAGAGGAA GATAAAGATGATGAAGAAAAGCCCAAGATCGAAGATGTGGGTTCAGATGAGGAGGATGAC AGCGGTAAGGATAAGAAGAAGAAAACTAAGAAGATCAAAGAGAAATACATTGATCAGGAA GAACTAAACAAGACCAAGCCTATTTGGACCAGAAACCCTGATGACATCACCCAAGAGGAG TATGGAGAATTCTACAAGAGCCTCACTAATGACTGGGAAGACCACTTGGCAGTCAAGCAC TTTTCTGTAGAAGGTCAGTTGGAATTCAGGGCATTGCTATTTATTCCTCGTCGGGCTCCC TTTGACCTTTTTGAGAACAAGAAGAAAAAGAACAACATCAAACTCTATGTCCGCCGTGTG TTCATCATGGACAGCTGTGATGAGTTGATACCAGAGTATCTCAATTTTATCCGTGGTGTG GTTGACTCTGAGGATCTGCCCCTGAACATCTCCCGAGAAATGCTCCAGCAGAGCAAAATC TTGAAAGTCATTCGCAAAAACATTGTTAAGAAGTGCCTTGAGCTCTTCTCTGAGCTGGCA GAAGACAAGGAGAATTACAAGAAATTCTATGAGGCATTCTCTAAAAATCTCAAGCTTGGA ATCCACGAAGACTCCACTAACCGCCGCCGCCTGTCTGAGCTGCTGCGCTATCATACCTCC CAGTCTGGAGATGAGATGACATCTCTGTCAGAGTATGTTTCTCGCATGAAGGAGACACAG AAGTCCATCTATTACATCACTGGTGAGAGCAAAGAGCAGGTGGCCAACTCAGCTTTTGTG GAGCGAGTGCGGAAACGGGGCTTCGAGGTGGTATATATGACCGAGCCCATTGACGAGTAC TGTGTGCAGCAGCTCAAGGAATTTGATGGGAAGAGCCTGGTCTCAGTTACCAAGGAGGGT CTGGAGCTGCCTGAGGATGAGGAGGAGAAGAAGAAGATGGAAGAGAGCAAGGCAAAGTTT GAGAACCTCTGCAAGCTCATGAAAGAAATCTTAGATAAGAAGGTTGAGAAGGTGACAATC TCCAATAGACTTGTGTCTTCACCTTGCTGCATTGTGACCAGCACCTACGGCTGGACAGCC AATATGGAGCGGATCATGAAAGCCCAGGCACTTCGGGACAACTCCACCATGGGCTATATG ATGGCCAAAAAGCACCTGGAGATCAACCCTGACCACCCCATTGTGGAGACGCTGCGGCAG AAGGCTGAGGCCGACAAGAATGATAAGGCAGTTAAGGACCTGGTGGTGCTGCTGTTTGAA ACCGCCCTGCTATCTTCTGGCTTTTCCCTTGAGGATCCCCAGACCCACTCCAACCGCATC TATCGCATGATCAAGCTAGGTCTAGGTATTGATGAAGATGAAGTGGCAGCAGAGGAACCC AATGCTGCAGTTCCTGATGAGATCCCCCCTCTCGAGGGCGATGAGGATGCGTCTCGCATG GAAGAAGTCGATTAG PF02518 HATPase_c PF00183 HSP90 function unfolded protein binding function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function protein binding function ATP binding function binding process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process protein folding "
drug:(5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE	" experimental This compound belongs to the benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Benzodioxoles Organic Compounds Heterocyclic Compounds Benzodioxoles Thiazolidinediones Benzene and Substituted Derivatives N-unsubstituted Carboxylic Acid Imides Secondary Carboxylic Acid Amides Polyamines Ethers Carboxylic Acids Organofluorides Alkyl Fluorides thiazolidinedione benzene thiazolidinone carboxylic acid imide, n-unsubstituted thiazolidine carboxamide group secondary carboxylic acid amide carboxylic acid derivative carboxylic acid ether polyamine organonitrogen compound organofluoride organohalogen alkyl halide alkyl fluoride logP 1.75 ALOGPS logS -3.3 ALOGPS Water Solubility 1.33e-01 g/l ALOGPS logP 2.87 ChemAxon IUPAC Name (5Z)-5-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione ChemAxon Traditional IUPAC Name (5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione ChemAxon Molecular Weight 285.224 ChemAxon Monoisotopic Weight 284.990734753 ChemAxon SMILES FC1(F)OC2=C(O1)C=C(\C=C1/SC(=O)NC1=O)C=C2 ChemAxon Molecular Formula C11H5F2NO4S ChemAxon InChI InChI=1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/b8-4- ChemAxon InChIKey InChIKey=SRLVNYDXMUGOFI-YWEYNIOJSA-N ChemAxon Polar Surface Area (PSA) 64.63 ChemAxon Refractivity 60.06 ChemAxon Polarizability 23.81 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 7.4 ChemAxon pKa (strongest basic) -5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5287855 PubChem Substance 99443974 ChemSpider 4450144 PDB BYM BE0001315 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Involved in phosphotransferase activity, alcohol group as acceptor 3-phosphorylates the cellular phosphoinositide PtdIns- 4,5-biphosphate (PtdIns(4,5)P2) to produce PtdIns-3, 4,5- triiphosphate (PtdIns(3,4,5)P3). Links G-protein coupled receptor activation to the secondary messenger PtdIns(3,4,5)P3 production PIK3CG 7q22.3 None 7.53 126455.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8978 GenAtlas PIK3CG GeneCards PIK3CG GenBank Gene Database X83368 GenBank Protein Database 1507822 UniProtKB P48736 UniProt Accession PK3CG_HUMAN EC 2.7.1.153 p120-PI3K PI3-kinase p110 subunit gamma PI3K PI3Kgamma PtdIns-3- kinase subunit p110 >Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform MELENYKQPVVLREDNCRRRRRMKPRSAAASLSSMELIPIEFVLPTSQRKCKSPETALLH VAGHGNVEQMKAQVWLRALETSVAADFYHRLGPHHFLLLYQKKGQWYEIYDKYQVVQTLD CLRYWKATHRSPGQIHLVQRHPPSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGL VTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDT PGAILQSFFTKMAKKKSLMDIPESQSEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNG EEIHVVLDTPPDPALDEVRKEEWPLVDDCTGVTGYHEQLTIHGKDHESVFTVSLWDCDRK FRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKI KDLPKGALLNLQIYCGKAPALSSKASAESPSSESKGKVQLLYYVNLLLIDHRFLLRRGEY VLHMWQISGKGEDQGSFNADKLTSATNPDKENSMSISILLDNYCHPIALPKHQPTPDPEG DRVRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQ QEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYL LQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAY LRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLP ESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQ DMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTG AFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNL FHIDFGHILGNYKSFLGINKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLAL RHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGW TVQFNWFLHLVLGIKQGEKHSA >3306 bp ATGGAGCTGGAGAACTATAAACAGCCCGTGGTGCTGAGAGAGGACAACTGCCGAAGGCGC CGGAGGATGAAGCCGCGCAGTGCTGCCAGCCTGTCCTCCATGGAGCTCATCCCCATCGAG TTCGTGCTGCCCACCAGCCAGCGCAAATGCAAGAGCCCCGAAACGGCGCTGCTGCACGTG GCCGGCCACGGCAACGTGGAGCAGATGAAGGCCCAGGTGTGGCTGCGAGCGCTGGAGACC AGCGTGGCGGCGGACTTCTACCACCGGCTGGGACCGCATCACTTCCTCCTGCTCTATCAG AAGAAGGGGCAGTGGTACGAGATCTACGACAAGTACCAGGTGGTGCAGACTCTGGACTGC CTGCGCTACTGGAAGGCCACGCACCGGAGCCCGGGCCAGATCCACCTGGTGCAGCGGCAC CCGCCCTCCGAGGAGTCCCAAGCCTTCCAGCGGCAGCTCACGGCGCTGATTGGCTATGAC GTCACTGACGTCAGCAACGTGCACGACGATGAGCTGGAGTTCACGCGCCGTGGCTTGGTG ACCCCGCGCATGGCGGAGGTGGCCAGCCGCGACCCCAAGCTCTACGCCATGCACCCGTGG GTGACGTCCAAGCCCCTCCCGGAGTACCTGTGGAAGAAGATTGCCAACAACTGCATCTTC ATCGTCATTCACCGCAGCACCACCAGCCAGACCATTAAGGTCTCACCCGACGACACCCCC GGCGCCATCCTGCAGAGCTTCTTCACCAAGATGGCCAAGAAGAAATCTCTGATGGATATT CCCGAAAGCCAAAGCGAACAGGATTTTGTGCTGCGCGTCTGTGGCCGGGATGAGTACCTG GTGGGCGAAACGCCCATCAAAAACTTCCAGTGGGTGAGGCACTGCCTCAAGAACGGAGAA GAGATTCACGTGGTACTGGACACGCCTCCAGACCCGGCCCTAGACGAGGTGAGGAAGGAA GAGTGGCCGCTGGTGGACGACTGCACGGGAGTCACCGGCTACCATGAGCAGCTTACCATC CACGGCAAGGACCACGAGAGTGTGTTCACCGTGTCCCTGTGGGACTGCGACCGCAAGTTC AGGGTCAAGATCAGAGGCATTGATATCCCCGTCCTGCCTCGGAACACCGACCTCACAGTT TTTGTAGAGGCAAACATCCAGCATGGGCAACAAGTCCTTTGCCAAAGGAGAACCAGCCCC AAACCCTTCACAGAGGAGGTGCTGTGGAATGTGTGGCTTGAGTTCAGTATCAAAATCAAA GACTTGCCCAAAGGGGCTCTACTGAACCTCCAGATCTACTGCGGTAAAGCTCCAGCACTG TCCAGCAAGGCCTCTGCAGAGTCCCCCAGTTCTGAGTCCAAGGGCAAAGTTCGGCTTCTC TATTATGTGAACCTGCTGCTGATAGACCACCGTTTCCTCCTGCGCCGTGGAGAATACGTC CTCCACATGTGGCAGATATCTGGGAAGGGAGAAGACCAAGGAAGCTTCAATGCTGACAAA CTCACGTCTGCAACTAACCCAGACAAGGAGAACTCAATGTCCATCTCCATTCTTCTGGAC AATTACTGCCACCCGATAGCCCTGCCTAAGCATCAGCCCACCCCTGACCCGGAAGGGGAC CGGGTTCGAGCAGAAATGCCCAACCAGCTTCGCAAGCAATTGGAGGCGATCATAGCCACT GATCCACTTAACCCTCTCACAGCAGAGGACAAAGAATTGCTCTGGCATTTTAGATACGAA AGCCTTAAGCACCCAAAAGCATATCCTAAGCTATTTAGTTCAGTGAAATGGGGACAGCAA GAAATTGTGGCCAAAACATACCAATTGTTGGCCAGAAGGGAAGTCTGGGATCAAAGTGCT TTGGATGTTGGGTTAACAATGCAGCTCCTGGACTGCAACTTCTCAGATGAAAATGTAAGA GCCATTGCAGTTCAGAAACTGGAGAGCTTGGAGGACGATGATGTTCTGCATTACCTTCTA CAATTGGTCCAGGCTGTGAAATTTGAACCATACCATGATAGCGCCCTTGCCAGATTTCTG CTGAAGCGTGGTTTAAGAAACAAAAGAATTGGTCACTTTTTGTTTTGGTTCTTGAGAAGT GAGATAGCCCAGTCCAGACACTATCAGCAGAGGTTCGCTGTGATTCTGGAAGCCTATCTG AGGGGCTGTGGCACAGCCATGCTGCACGACTTTACCCAACAAGTCCAAGTAATCGAGATG TTACAAAAAGTCACCCTTGATATTAAATCGCTCTCTGCTGAAAAGTATGACGTCAGTTCC CAAGTTATTTCACAACTTAAACAAAAGCTTGAAAACCTGCAGAATTCTCAACTCCCCGAA AGCTTTAGAGTTCCATATGATCCTGGACTGAAAGCAGGAGCGCTGGCAATTGAAAAATGT AAAGTAATGGCCTCCAAGAAAAAACCACTATGGCTTGAGTTTAAATGTGCCGATCCTACA GCCCTATCAAATGAAACAATTGGAATTATCTTTAAACATGGTGATGATCTGCGCCAAGAC ATGCTTATTTTACAGATTCTACGAATCATGGAGTCTATTTGGGAGACTGAATCTTTGGAT CTATGCCTCCTGCCATATGGTTGCATTTCAACTGGTGACAAAATAGGAATGATCGAGATT GTGAAAGACGCCACGACAATTGCCAAAATTCAGCAAAGCACAGTGGGCAACACGGGAGCA TTTAAAGATGAAGTCCTGAATCACTGGCTCAAAGAAAAATCCCCTACTGAAGAAAAGTTT CAGGCAGCAGTGGAGAGATTTGTTTATTCCTGTGCAGGCTACTGTGTGGCAACCTTTGTT CTTGGAATAGGCGACAGACACAATGACAATATTATGATCACCGAGACAGGAAACCTATTT CATATTGACTTCGGGCACATTCTTGGGAATTACAAAAGTTTCCTGGGCATTAATAAAGAG AGAGTGCCATTTGTGCTAACCCCTGACTTCCTCTTTGTGATGGGAACTTCTGGAAAGAAG ACAAGCCCACACTTCCAGAAATTTCAGGACATCTGTGTTAAGGCTTATCTAGCCCTTCGT CATCACACAAACCTACTGATCATCCTGTTCTCCATGATGCTGATGACAGGAATGCCCCAG TTAACAAGCAAAGAAGACATTGAATATATCCGGGATGCCCTCACAGTGGGGAAAAATGAG GAGGATGCTAAAAAGTATTTTCTTGATCAGATCGAAGTTTGCAGAGACAAAGGATGGACT GTGCAGTTTAATTGGTTTCTACATCTTGTTCTTGGCATCAAACAAGGAGAGAAACATTCA GCCTAA PF00454 PI3_PI4_kinase PF00792 PI3K_C2 PF00794 PI3K_rbd PF00613 PI3Ka component phosphoinositide 3-kinase complex component protein complex function phosphotransferase activity, alcohol group as acceptor function lipid kinase activity function phosphoinositide 3-kinase activity function phosphatidylinositol 3-kinase activity function inositol or phosphatidylinositol kinase activity function catalytic activity function transferase activity function transferase activity, transferring phosphorus-containing groups function kinase activity "
drug:(5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC ACID	" experimental This compound belongs to the prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Prostaglandins and related compounds Organic Compounds Lipids Eicosanoids Prostaglandins and related compounds Keto Fatty Acids Carbocyclic Fatty Acids Unsaturated Fatty Acids Enones Acryloyl Compounds Cyclic Alcohols and Derivatives Secondary Alcohols Carboxylic Acids Enolates Polyamines acryloyl-group cyclic alcohol enone secondary alcohol ketone polyamine carboxylic acid derivative carboxylic acid enolate carbonyl group alcohol logP 3.27 ALOGPS logS -3.8 ALOGPS Water Solubility 5.83e-02 g/l ALOGPS logP 3.64 ChemAxon IUPAC Name (5E)-7-[(1S,2S,3R)-3-hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoic acid ChemAxon Traditional IUPAC Name (5E)-7-[(1S,2S,3R)-3-hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoic acid ChemAxon Molecular Weight 350.4492 ChemAxon Monoisotopic Weight 350.20932407 ChemAxon SMILES [H][C@@]1(O)CC(=O)[C@@]([H])(C\C=C\CCCC(O)=O)[C@]1([H])\C=C\C(=O)CCCCC ChemAxon Molecular Formula C20H30O5 ChemAxon InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t16-,17-,19+/m0/s1 ChemAxon InChIKey InChIKey=YRTJDWROBKPZNV-DYTRGIJQSA-N ChemAxon Polar Surface Area (PSA) 91.67 ChemAxon Refractivity 98.54 ChemAxon Polarizability 39.69 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.3 ChemAxon pKa (strongest basic) -2.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937058 PubChem Substance 99443648 PDB 5OP BE0003795 Prostaglandin reductase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prostaglandin reductase 1 Involved in 15-oxoprostaglandin 13-oxidase activity Functions as 15-oxo-prostaglandin 13-reductase and acts on 15-oxo-PGE1, 15-oxo-PGE2 and 15-oxo-PGE2-alpha. Has no activity towards PGE1, PGE2 and PGE2-alpha (By similarity). Catalyzes the conversion of leukotriene B4 into its biologically less active metabolite, 12-oxo-leukotriene B4. This is an initial and key step of metabolic inactivation of leukotriene B4 PTGR1 9q31.3 Cytoplasm None 8.53 35869.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:18429 GeneCards PTGR1 GenBank Gene Database BC035228 GenBank Protein Database 23271371 UniProtKB Q14914 UniProt Accession PTGR1_HUMAN 15-oxoprostaglandin 13-reductase NADP-dependent leukotriene B4 12-hydroxydehydrogenase PRG-1 >Prostaglandin reductase 1 MVRTKTWTLKKHFVGYPTNSDFELKTAELPPLKNGEVLLEALFLTVDPYMRVAAKRLKEG DTMMGQQVAKVVESKNVALPKGTIVLASPGWTTHSISDGKDLEKLLTEWPDTIPLSLALG TVGMPGLTAYFGLLEICGVKGGETVMVNAAAGAVGSVVGQIAKLKGCKVVGAVGSDEKVA YLQKLGFDVVFNYKTVESLEETLKKASPDGYDCYFDNVGGEFSNTVIGQMKKFGRIAICG AISTYNRTGPLPPGPPPEIVIYQELRMEAFVVYRWQGDARQKALKDLLKWVLEGKIQYKE YIIEGFENMPAAFMGMLKGDNLGKTIVKA >990 bp ATGGTTCGTACTAAGACATGGACCCTGAAGAAGCACTTTGTTGGCTATCCTACTAATAGT GACTTTGAGTTGAAGACATCTGAGCTCCCACCCTTAAAAAATGGAGAGGTCCTGCTTGAA GCTTTGTTCCTCACCGTGGATCCCTACATGAGAGTGGCAGCCAAAAGATTGAAGGAAGGT GATACAATGATGGGGCAGCAAGTGGCCAAAGTTGTGGAAAGTAAAAATGTAGCCCTACCA AAAGGAACTATTGTACTGGCTTCTCCAGGCTGGACAACGCACTCCATTTCTGATGGGAAA GATCTGGAAAAGCTGCTGACAGAGTGGCCAGACACAATACCACTGTCTTTGGCTCTGGGG ACAGTTGGCATGCCAGGCCTGACTGCCTACTTTGGCCTACTTGAAATCTGTGGTGTGAAG GGTGGAGAAACAGTGATGGTTAATGCAGCAGCTGGAGCTGTGGGCTCAGTCGTGGGGCAG ATTGCAAAGCTCAAGGGCTGCAAAGTTGTTGGAGCAGTAGGGTCTGATGAAAAGGTTGCC TACCTTCAAAAGCTTGGATTTGATGTCGTCTTTAACTACAAGACGGTAGAGTCTTTGGAA GAAACCTTGAAGAAAGCGTCTCCTGATGGTTATGATTGTTATTTTGATAATGTAGGTGGA GAGTTTTCAAACACTGTTATCGGCCAGATGAAGAAATTTGGAAGGATTGCCATATGTGGA GCCATCTCTACATATAACAGAACCGGCCCACTTCCCCCAGGCCCACCCCCAGAGATTGTT ATCTATCAGGAGCTTCGCATGGAAGCTTTTGTCGTCTACCGCTGGCAAGGAGATGCCCGC CAAAAAGCTCTGAAGGACTTGCTGAAATGGGTCTTAGAGGGTAAAATCCAGTACAAGGAA TATATCATTGAAGGATTTGAAAACATGCCAGCCGCATTTATGGGAATGCTGAAAGGAGAT AATTTGGGGAAGACAATAGTGAAAGCATGA PF00107 ADH_zinc_N function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function binding function catalytic activity BE0003560 Prostaglandin reductase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prostaglandin reductase 2 Involved in 15-oxoprostaglandin 13-oxidase activity Functions as 15-oxo-prostaglandin 13-reductase and acts on 15-keto-PGE1, 15-keto-PGE2, 15-keto-PGE1-alpha and 15-keto- PGE2-alpha with highest activity towards 15-keto-PGE2. Overexpression represses transcriptional activity of PPARG and inhibits adipocyte differentiation (By similarity) PTGR2 14q24.3 Cytoplasm (By similarity) None 5.08 38498.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:20149 GeneCards PTGR2 GenBank Gene Database AY346133 GenBank Protein Database 37912002 UniProtKB Q8N8N7 UniProt Accession PTGR2_HUMAN 15-oxoprostaglandin 13-reductase PRG-2 Zinc-binding alcohol dehydrogenase domain-containing protein 1 >Prostaglandin reductase 2 MIVQRVVLNSRPGKNGNPVAENFRMEEVYLPDNINEGQVQVRTLYLSVDPYMRCRMNEDT GTDYITPWQLSQVVDGGGIGIIEESKHTNLTKGDFVTSFYWPWQTKVILDGNSLEKVDPQ LVDGHLSYFLGAIGMPGLTSLIGIQEKGHITAGSNKTMVVSGAAGACGSVAGQIGHFLGC SRVVGICGTHEKCILLTSELGFDAAINYKKDNVAEQLRESCPAGVDVYFDNVGGNISDTV ISQMNENSHIILCGQISQYNKDVPYPPPLSPAIEAIQKERNITRERFLVLNYKDKFEPGI LQLSQWFKEGKLKIKETVINGLENMGAAFQSMMTGGNIGKQIVCISEEISL >1056 bp ATGATTGTTCAAAGAGTGGTATTGAATTCTCGACCTGGAAAAAATGGTAATCCAGTGGCA GAGAATTTCCGAATGGAAGAAGTCTATTTACCAGATAATATTAATGAAGGACAAGTACAA GTTAGAACTCTTTATCTTTCTGTGGATCCTTACATGCGTTGTAGAATGAATGAAGACACT GGCACTGATTATATAACACCTTGGCAGCTATCTCAAGTCGTTGATGGTGGAGGTATTGGA ATTATAGAAGAAAGCAAACACACAAATTTGACTAAAGGCGATTTTGTGACTTCTTTCTAT TGGCCCTGGCAAACCAAGGTTATTCTGGATGGAAATAGCCTTGAAAAGGTAGACCCACAA CTTGTGGATGGACACCTTTCATATTTTCTTGGAGCTATAGGTATGCCTGGTTTGACTTCC TTGATTGGGATACAGGAAAAAGGTCATATAACTGCTGGATCTAATAAGACAATGGTTGTC AGTGGGGCCGCAGGTGCCTGTGGATCTGTGGCTGGGCAGATTGGCCATTTCTTAGGTTGT TCCAGAGTGGTGGGGATTTGTGGAACACATGAGAAATGCATCCTCTTGACCTCAGAACTG GGCTTTGATGCTGCAATTAATTATAAAAAAGACAATGTGGCAGAACAGCTCCGTGAATCA TGCCCAGCTGGAGTGGATGTTTATTTTGACAATGTTGGTGGTAACATCAGTGATACAGTG ATAAGTCAGATGAATGAGAACAGCCACATCATCCTGTGTGGTCAAATTTCTCAGTACAAC AAAGATGTGCCTTATCCTCCCCCGCTATCCCCTGCTATAGAGGCAATCCAGAAAGAAAGA AACATCACAAGGGAAAGATTTCTGGTATTAAATTATAAAGACAAATTTGAGCCTGGCATT CTACAGCTGAGTCAGTGGTTTAAAGAAGGAAAGCTAAAGATTAAAGAGACGGTAATAAAT GGGTTGGAAAACATGGGAGCTGCATTCCAGTCCATGATGACAGGAGGTAACATTGGAAAG CAGATAGTTTGCATTTCAGAAGAAATCTCTTTGTAA PF00107 ADH_zinc_N function binding function catalytic activity function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding "
drug:(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid	" experimental This compound belongs to the prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Prostaglandins and related compounds Organic Compounds Lipids Eicosanoids Prostaglandins and related compounds Keto Fatty Acids Carbocyclic Fatty Acids Unsaturated Fatty Acids Ketones Polyamines Carboxylic Acids Enolates ketone enolate polyamine carboxylic acid carboxylic acid derivative carbonyl group logP 5.39 ALOGPS logS -5 ALOGPS Water Solubility 3.00e-03 g/l ALOGPS logP 5.46 ChemAxon IUPAC Name (5E)-7-[(1S,5Z)-5-[(2E)-oct-2-en-1-ylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid ChemAxon Traditional IUPAC Name (5E)-7-[(1S,5Z)-5-[(2E)-oct-2-en-1-ylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid ChemAxon Molecular Weight 316.4345 ChemAxon Monoisotopic Weight 316.203844762 ChemAxon SMILES [H][C@]1(C\C=C\CCCC(O)=O)C=CC(=O)\C1=C/C=C/CCCCC ChemAxon Molecular Formula C20H28O3 ChemAxon InChI InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1 ChemAxon InChIKey InChIKey=VHRUMKCAEVRUBK-XOVNXQNQSA-N ChemAxon Polar Surface Area (PSA) 54.37 ChemAxon Refractivity 98.45 ChemAxon Polarizability 37.87 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.66 ChemAxon pKa (strongest basic) -5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 0 ChemAxon Ghose Filter true ChemAxon PubChem Compound 23654841 PubChem Substance 99444906 PDB PTG BE0000215 Peroxisome proliferator-activated receptor gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor gamma Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis PPARG 3p25 Nucleus None 5.77 57621.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9236 GenAtlas PPARG GeneCards PPARG GenBank Gene Database U79012 GenBank Protein Database 1711117 IUPHAR 595 Guide to Pharmacology 86 UniProtKB P37231 UniProt Accession PPARG_HUMAN PPAR-gamma >Peroxisome proliferator-activated receptor gamma MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSF DIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKT QLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNC RIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLR ALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQE QSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLAS LMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVII LSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL LQVIKKTETDMSLHPLLQEIYKDLY >1518 bp ATGGGTGAAACTCTGGGAGATTCTCCTATTGACCCAGAAAGCGATTCCTTCACTGATACA CTGTCTGCAAACATATCACAAGAAATGACCATGGTTGACACAGAGATGCCATTCTGGCCC ACCAACTTTGGGATCAGCTCCGTGGATCTCTCCGTAATGGAAGACCACTCCCACTCCTTT GATATCAAGCCCTTCACTACTGTTGACTTCTCCAGCATTTCTACTCCACATTACGAAGAC ATTCCATTCACAAGAACAGATCCAGTGGTTGCAGATTACAAGTATGACCTGAAACTTCAA GAGTACCAAAGTGCAATCAAAGTGGAGCCTGCATCTCCACCTTATTATTCTGAGAAGACT CAGCTCTACAATAAGCCTCATGAAGAGCCTTCCAACTCCCTCATGGCAATTGAATGTCGT GTCTGTGGAGATAAAGCTTCTGGATTTCACTATGGAGTTCATGCTTGTGAAGGATGCAAG GGTTTCTTCCGGAGAACAATCAGATTGAAGCTTATCTATGACAGATGTGATCTTAACTGT CGGATCCACAAAAAAAGTAGAAATAAATGTCAGTACTGTCGGTTTCAGAAATGCCTTGCA GTGGGGATGTCTCATAATGCCATCAGGTTTGGGCGGATGCCACAGGCCGAGAAGGAGAAG CTGTTGGCGGAGATCTCCAGTGATATCGACCAGCTGAATCCAGAGTCCGCTGACCTCCGG GCCCTGGCAAAACATTTGTATGACTCATACATAAAGTCCTTCCCGCTGACCAAAGCAAAG GCGAGGGCGATCTTGACAGGAAAGACAACAGACAAATCACCATTCGTTATCTATGACATG AATTCCTTAATGATGGGAGAAGATAAAATCAAGTTCAAACACATCACCCCCCTGCAGGAG CAGAGCAAAGAGGTGGCCATCCGCATCTTTCAGGGCTGCCAGTTTCGCTCCGTGGAGGCT GTGCAGGAGATCACAGAGTATGCCAAAAGCATTCCTGGTTTTGTAAATCTTGACTTGAAC GACCAAGTAACTCTCCTCAAATATGGAGTCCACGAGATCATTTACACAATGCTGGCCTCC TTGATGAATAAAGATGGGGTTCTCATATCCGAGGGCCAAGGCTTCATGACAAGGGAGTTT CTAAAGAGCCTGCGAAAGCCTTTTGGTGACTTTATGGAGCCCAAGTTTGAGTTTGCTGTG AAGTTCAATGCACTGGAATTAGATGACAGCGACTTGGCAATATTTATTGCTGTCATTATT CTCAGTGGAGACCGCCCAGGTTTGCTGAATGTGAAGCCCATTGAAGACATTCAAGACAAC CTGCTACAAGCCCTGGAGCTCCAGCTGAAGCTGAACCACCCTGAGTCCTCACAGCTGTTT GCCAAGCTGCTCCAGAAAATGACAGACCTCAGACAGATTGTCACGGAACACGTGCAGCTA CTGCAGGTGATCAAGAAGACGGAGACAGACATGAGTCTTCACCCGCTCCTGCAGGAGATC TACAAGGACTTGTACTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime	" experimental This compound belongs to the phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Phenylpyridines Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Phenylpyridines Quinazolinamines Fluorobenzenes Primary Aromatic Amines Pyrimidines and Pyrimidine Derivatives Aryl Fluorides Oximes Polyamines Organofluorides quinazoline fluorobenzene aryl halide primary aromatic amine benzene aryl fluoride pyrimidine oxime polyamine organohalogen organofluoride amine primary amine organonitrogen compound logP 2.87 ALOGPS logS -4.3 ALOGPS Water Solubility 1.77e-02 g/l ALOGPS logP 2.22 ChemAxon IUPAC Name (5E,7S)-7-[4-fluoro-2-(pyridin-3-yl)phenyl]-5-(hydroxyimino)-4-methyl-5,6,7,8-tetrahydroquinazolin-2-amine ChemAxon Traditional IUPAC Name (5E,7S)-7-[4-fluoro-2-(pyridin-3-yl)phenyl]-5-(hydroxyimino)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine ChemAxon Molecular Weight 363.3882 ChemAxon Monoisotopic Weight 363.149538428 ChemAxon SMILES [H][C@]1(C\C(=N/O)C2=C(C1)N=C(N)N=C2C)C1=CC=C(F)C=C1C1=CC=CN=C1 ChemAxon Molecular Formula C20H18FN5O ChemAxon InChI InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1 ChemAxon InChIKey InChIKey=KYIXUSLGFINPTC-WVFAEZDRSA-N ChemAxon Polar Surface Area (PSA) 97.28 ChemAxon Refractivity 101.47 ChemAxon Polarizability 37.12 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10 ChemAxon pKa (strongest basic) 4.91 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937132 PubChem Substance 99444668 PDB MOJ BE0001120 Heat shock protein HSP 90-alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Heat shock protein HSP 90-alpha Posttranslational modification, protein turnover, chaperones Molecular chaperone. Has ATPase activity HSP90AA1 14q32.33 Cytoplasm. Melanosome. Note=Identified by mass spectrometry in melanosome fractions from stage I to None 4.66 84661.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5253 GenAtlas HSP90AA1 GeneCards HSP90AA1 GenBank Gene Database X15183 GenBank Protein Database 32488 UniProtKB P07900 UniProt Accession HS90A_HUMAN HSP 86 Renal carcinoma antigen NY- REN-38 >Heat shock protein HSP 90-alpha MPEETQTQDQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIR YESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFME ALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPM GRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKERDKEVSDDEAEEKED KEEEKEKEEKESEDKPEIEDVGSDEEEEKKDGDKKKKKKIKEKYIDQEELNKTKPIWTRN PDDITNEEYGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFVPRRAPFDLFENRKKKNN IKLYVRRVFIMDNCEELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNLVKKC LELFTELAEDKENYKKFYEQFSKNIKLGIHEDSQNRKKLSELLRYYTSASGDEMVSLKDY CTRMKENQKHIYYITGETKDQVANSAFVERLRKHGLEVIYMIEPIDEYCVQQLKEFEGKT LVSVTKEGLELPEDEEEKKKQEEKKTKFENLCKIMKDILEKKVEKVVVSNRLVTSPCCIV TSTYGWTANMERIMKAQALRDNSTMGYMAAKKHLEINPDHSIIETLRQKAEADKNDKSVK DLVILLYETALLSSGFSLEDPQTHANRIYRMIKLGLGIDEDDPTADDTSAAVTEEMPPLE GDDDTSRMEEVD >2199 bp ATGCCTGAGGAAACCCAGACCCAAGACCAACCGATGGAGGAGGAGGAGGTTGAGACGTTC GCCTTTCAGGCAGAAATTGCCCAGTTGATGTCATTGATCATCAATACTTTCTACTCGAAC AAAGAGATCTTTCTGAGAGAGCTCATTTCAAATTCATCAGATGCATTGGACAAAATCCGG TATGAAACTTTGACAGATCCCAGTAAATTAGACTCTGGGAAAGAGCTGCATATTAACCTT ATACCGAACAAACAAGATCGAACTCTCACTATTGTGGATACTGGAATTGGAATGACCAAG GCTGACTTGATCAATAACCTTGGTACTATCGCCAAGTCTGGGACCAAAGCGTTCATGGAA GCTTTGCAGGCTGGTGCAGATATCTCTATGATTGGCCAGTTCGGTGTTGGTTTTTATTCT GCTTATTTGGTTGCTGAGAAAGTAACTGTGATCACCAAACATAACGATGATGAGCAGTAC GCTTGGGAGTCCTCAGCAGGGGGATCATTCACAGTGAGGACAGACACAGGTGAACCTATG GGTCGTGGAACAAAAGTTATCCTACACCTGAAAGAAGACCAAACTGAGTACTTGGAGGAA CGAAGAATAAAGGAGATTGTGAAGAAACATTCTCAGTTTATTGGATATCCCATTACTCTT TTTGTGGAGAAGGAACGTGATAAAGAAGTAAGCGATGATGAGGCTGAAGAAAAGGAAGAC AAAGAAGAAGAAAAAGAAAAAGAAGAGAAAGAGTCGGAAGACAAACCTGAAATTGAAGAT GTTGGTTCTGATGAGGAAGAAGAAAAGAAGGATGGTGACAAGAAGAAGAAGAAGAAGATT AAGGAAAAGTACATCGATCAAGAAGAGCTCAACAAAACAAAGCCCATCTGGACCAGAAAT CCCGACGATATTACTAATGAGGAGTACGGAGAATTCTATAAGAGCTTGACCAATGACTGG GAAGATCACTTGGCAGTGAAGCATTTTTCAGTTGAAGGACAGTTGGAATTCAGAGCCCTT CTATTTGTCCCACGACGTGCTCCTTTTGATCTGTTTGAAAACAGAAAGAAAAAGAACAAT ATCAAATTGTATGTACGCAGAGTTTTCATCATGGATAACTGTGAGGAGCTAATCCCTGAA TATCTGAACTTCATTAGAGGGGTGGTAGACTCGGAGGATCTCCCTCTAAACATATCCCGT GAGATGTTGCAACAAAGCAAAATTTTGAAAGTTATCAGGAAGAATTTGGTCAAAAAATGC TTAGAACTCTTTACTGAACTGGCGGAAGATAAAGAGAACTACAAGAAATTCTATGAGCAG TTCTCTAAAAACATAAAGCTTGGAATACACGAAGACTCTCAAAATCGGAAGAAGCTTTCA GAGCTGTTAAGGTACTACACATCTGCCTCTGGTGATGAGATGGTTTCTCTCAAGGACTAC TGCACCAGAATGAAGGAGAACCAGAAACATATCTATTATATCACAGGTGAGACCAAGGAC CAGGTAGCTAACTCAGCCTTTGTGGAACGTCTTCGGAAACATGGCTTAGAAGTGATCTAT ATGATTGAGCCCATTGATGAGTACTGTGTCCAACAGCTGAAGGAATTTGAGGGGAAGACT TTAGTGTCAGTCACCAAAGAAGGCCTGGAACTTCCAGAGGATGAAGAAGAGAAAAAGAAG CAGGAAGAGAAAAAAACAAAGTTTGAGAACCTCTGCAAAATCATGAAAGACATATTGGAG AAAAAAGTTGAAAAGGTGGTTGTGTCAAACCGATTGGTGACATCTCCATGCTGTATTGTC ACAAGCACATATGGCTGGACAGCAAACATGGAGAGAATCATGAAAGCTCAAGCCCTAAGA GACAACTCAACAATGGGTTACATGGCAGCAAAGAAACACCTGGAGATAAACCCTGACCAT TCCATTATTGAGACCTTAAGGCAAAAGGCAGAGGCTGATAAGAACGACAAGTCTGTGAAG GATCTGGTCATCTTGCTTTATGAAACTGCGCTCCTGTCTTCTGGCTTCAGTCTGGAAGAT CCCCAGACACATGCTAACAGGATCTACAGGATGATCAAACTTGGTCTGGGTATTGATGAA GATGACCCTACTGCTGATGATACCAGTGCTGCTGTAACTGAAGAAATGCCACCCCTTGAA GGAGATGACGACACATCACGCATGGAAGAAGTAGACTAA PF02518 HATPase_c PF00183 HSP90 function protein binding function ATP binding function binding function unfolded protein binding function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding process protein metabolism process cellular protein metabolism process protein folding process physiological process process metabolism process macromolecule metabolism "
drug:(5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Thiazolines Polyamines Carboxylic Acid Amides Organofluorides Alkyl Fluorides meta-thiazoline carboxamide group carboxylic acid derivative polyamine organofluoride organohalogen organonitrogen compound alkyl halide alkyl fluoride logP 3.67 ALOGPS logS -4.3 ALOGPS Water Solubility 1.36e-02 g/l ALOGPS logP 3.71 ChemAxon IUPAC Name (5R)-2-sulfanyl-5-{[4-(trifluoromethyl)phenyl]methyl}-4,5-dihydro-1,3-thiazol-4-one ChemAxon Traditional IUPAC Name (5R)-2-sulfanyl-5-{[4-(trifluoromethyl)phenyl]methyl}-5H-1,3-thiazol-4-one ChemAxon Molecular Weight 291.313 ChemAxon Monoisotopic Weight 290.999939878 ChemAxon SMILES [H][C@]1(CC2=CC=C(C=C2)C(F)(F)F)SC(S)=NC1=O ChemAxon Molecular Formula C11H8F3NOS2 ChemAxon InChI InChI=1S/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1 ChemAxon InChIKey InChIKey=HBYVUUWMCCSRBI-MRVPVSSYSA-N ChemAxon Polar Surface Area (PSA) 29.43 ChemAxon Refractivity 67.07 ChemAxon Polarizability 25.08 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 5.65 ChemAxon pKa (strongest basic) -5.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23586154 PubChem Substance 99445045 PDB STF BE0004342 Afadin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Afadin Involved in protein C-terminus binding Belongs to an adhesion system, probably together with the E-cadherin-catenin system, which plays a role in the organization of homotypic, interneuronal and heterotypic cell-cell adherens junctions (AJs). Nectin- and actin-filament-binding protein that connects nectin to the actin cytoskeleton MLLT4 6q27 Cell junction, adherens junction None 6.75 205603.5 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7137 GeneCards MLLT4 GenBank Gene Database U02478 GenBank Protein Database 430994 UniProtKB P55196 UniProt Accession AFAD_HUMAN Protein AF-6 >Afadin MSAGGRDEERRKLADIIHHWNANRLDLFEISQPTEDLEFHGVMRFYFQDKAAGNFATKCI RVSSTATTQDVIETLAEKFRPDMRMLSSPKYSLYEVHVSGERRLDIDEKPLVVQLNWNKD DREGRFVLKNENDAIPPKAQSNGPEKQEKEGVIQNFKRTLSKKEKKEKKKREKEALRQAS DKDDRPFQGEDVENSRLAAEVYKDMPETSFTRTISNPEVVMKRRRQQKLEKRMQEFRSSD GRPDSGGTLRIYADSLKPNIPYKTILLSTTDPADFAVAEALEKYGLEKENPKDYCIARVM LPPGAQHSDEKGAKEIILDDDECPLQIFREWPSDKGILVFQLKRRPPDHIPKKTKKHLEG KTPKGKERADGSGYGSTLPPEKLPYLVELSPDGSDSRDKPKLYRLQLSVTEVGTEKLDDN SIQLFGPGIQPHHCDLTNMDGVVTVTPRSMDAETYVEGQRISETTMLQSGMKVQFGASHV FKFVDPSQDHALAKRSVDGGLMVKGPRHKPGIVQETTFDLGGDIHSGTALPTSKSTTRLD SDRVSSASSTAERGMVKPMIRVEQQPDYRRQESRTQDASGPELILPASIEFRESSEDSFL SAIINYTNSSTVHFKLSPTYVLYMACRYVLSNQYRPDISPTERTHKVIAVVNKMVSMMEG VIQKQKNIAGALAFWMANASELLNFIKQDRDLSRITLDAQDVLAHLVQMAFKYLVHCLQS ELNNYMPAFLDDPEENSLQRPKIDDVLHTLTGAMSLLRRCRVNAALTIQLFSQLFHFINM WLFNRLVTDPDSGLCSHYWGAIIRQQLGHIEAWAEKQGLELAADCHLSRIVQATTLLTMD KYAPDDIPNINSTCFKLNSLQLQALLQNYHCAPDEPFIPTDLIENVVTVAENTADELARS DGREVQLEEDPDLQLPFLLPEDGYSCDVVRNIPNGLQEFLDPLCQRGFCRLIPHTRSPGT WTIYFEGADYESHLLRENTELAQPLRKEPEIITVTLKKQNGMGLSIVAAKGAGQDKLGIY VKSVVKGGAADDGRLAAGDQLLSVDGRSLVGLSQERAAELMTRTSSVVTLEVAKQGAIYH GLATLLNQPSPMMQRISDRRGSGKPRPKSEGFELYNNSTQNGSPESPQLPWAEYSEPKKL PGDDRLMKNRADHRSSPNVANQPPSPGGKSAYASGTTAKITSVSTGNLCTEEQTPPPRPE AYPIPTQTYTREYFTFPASKSQDRMAPPQNQWPNYEEKPHMHTDSNHSSIAIQRVTRSQE ELREDKAYQLERHRIEAAMDRKSDSDMWINQSSSLDSSTSSQEHLNHSSKSVTPASTLTK SGPGRWKTPAAIPATPVAVSQPIRTDLPPPPPPPPVHYAGDFDGMSMDLPLPPPPSANQI GLPSAQVAAAERRKREEHQRWYEKEKARLEEERERKRREQERKLGQMRTQSLNPAPFSPL TAQQMKPEKPSTLQRPQETVIRELQPQQQPRTIERRDLQYITVSKEELSSGDSLSPDPWK RDAKEKLEKQQQMHIVDMLSKEIQELQSKPDRSAEESDRLRKLMLEWQFQKRLQESKQKD EDDEEEEDDDVDTMLIMQRLEAERRARLQDEERRRQQQLEEMRKREAEDRARQEEERRRQ EEERTKRDAEEKRRQEEGYYSRLEAERRRQHDEAARRLLEPEAPGLCRPPLPRDYEPPSP SPAPGAPPPPPQRNASYLKTQVLSPDSLFTAKFVAYNEEEEEEDCSLAGQDKYSSTRKSH GDLLPAPLKPRPPPCQPRPASDGVFLSNSFQPPSAKANSTAHKKGQPLPPPKKSSSYHPS HCKGRGKRVTNQLSLS PF00595 PDZ PF00498 FHA PF01843 DIL PF00788 RA component myosin component protein complex function motor activity function binding function protein binding process signal transduction process cellular process process cell communication "
drug:(5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one	" experimental This compound belongs to the fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring. Fluorobenzenes Organic Compounds Benzenoids Benzene and Substituted Derivatives Halobenzenes Aryl Fluorides Thiazolines Polyamines Carboxylic Acid Amides Organofluorides aryl fluoride aryl halide meta-thiazoline carboxamide group polyamine carboxylic acid derivative organofluoride organohalogen amine organonitrogen compound logP 3.02 ALOGPS logS -3.5 ALOGPS Water Solubility 8.91e-02 g/l ALOGPS logP 3.12 ChemAxon IUPAC Name (5R)-2-[(2-fluorophenyl)amino]-5-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-one ChemAxon Traditional IUPAC Name (5R)-2-[(2-fluorophenyl)amino]-5-isopropyl-5H-1,3-thiazol-4-one ChemAxon Molecular Weight 252.308 ChemAxon Monoisotopic Weight 252.073261943 ChemAxon SMILES [H][C@@]1(SC(NC2=C(F)C=CC=C2)=NC1=O)C(C)C ChemAxon Molecular Formula C12H13FN2OS ChemAxon InChI InChI=1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1 ChemAxon InChIKey InChIKey=OJJBBNIYQKFZDK-SNVBAGLBSA-N ChemAxon Polar Surface Area (PSA) 41.46 ChemAxon Refractivity 67.56 ChemAxon Polarizability 25.48 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 5.72 ChemAxon pKa (strongest basic) -1.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 24684429 PDB ZMG BE0000329 Corticosteroid 11-beta-dehydrogenase isozyme 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Corticosteroid 11-beta-dehydrogenase isozyme 1 Lipid transport and metabolism Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7- ketocholesterol to 7-beta-hydroxycholesterol HSD11B1 1q32-q41 Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass type II membrane protein 7-23 8.77 32270.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5208 GenAtlas HSD11B1 GeneCards HSD11B1 GenBank Gene Database M76665 GenBank Protein Database 179475 UniProtKB P28845 UniProt Accession DHI1_HUMAN 11-beta-HSD1 11-beta-hydroxysteroid dehydrogenase 1 11-DH EC 1.1.1.146 >Corticosteroid 11-beta-dehydrogenase isozyme 1 AFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHV VVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHI TNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVA AYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEEC ALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK >879 bp ATGGCTTTTATGAAAAAATATCTCCTCCCCATTCTGGGGCTCTTCATGGCCTACTACTAC TATTCTGCAAACGAGGAATTCAGACCAGAGATGCTCCAAGGAAAGAAAGTGATTGTCACA GGGGCCAGCAAAGGGATCGGAAGAGAGATGGCTTATCATCTGGCGAAGATGGGAGCCCAT GTGGTGGTGACAGCGAGGTCAAAAGAAACTCTACAGAAGGTGGTATCCCACTGCCTGGAG CTTGGAGCAGCCTCAGCACACTACATTGCTGGCACCATGGAAGACATGACCTTCGCAGAG CAATTTGTTGCCCAAGCAGGAAAGCTCATGGGAGGACTAGACATGCTCATTCTCAACCAC ATCACCAACACTTCTTTGAATCTTTTTCATGATGATATTCACCATGTGCGCAAAAGCATG GAAGTCAACTTCCTCAGTTACGTGGTCCTGACTGTAGCTGCCTTGCCCATGCTGAAGCAG AGCAATGGAAGCATTGTTGTCGTCTCCTCTCTGGCTGGGAAAGTGGCTTATCCAATGGTT GCTGCCTATTCTGCAAGCAAGTTTGCTTTGGATGGGTTCTTCTCCTCCATCAGAAAGGAA TATTCAGTGTCCAGGGTCAATGTATCAATCACTCTCTGTGTTCTTGGCCTCATAGACACA GAAACAGCCATGAAGGCAGTTTCTGGGATAGTCCATATGCAAGCAGCTCCAAAGGAGGAA TGTGCCCTGGAGATCATCAAAGGGGGAGCTCTGCGCCAAGAAGAAGTGTATTATGACAGC TCACTCTGGACCACTCTTCTGATCAGAAATCCATGCAGGAAGATCCTGGAATTTCTCTAC TCAACGAGCTATAATATGGACAGATTCATAAACAAGTAG PF00106 adh_short function catalytic activity function oxidoreductase activity process physiological process process metabolism "
drug:(5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,3-DIENYL]THIOPHEN-2(5H)-ONE	" experimental This compound belongs to the dihydrothiophenes. These are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond. Dihydrothiophenes Organic Compounds Heterocyclic Compounds Dihydrothiophenes Thioesters Thiocarboxylic Acid Esters Polyamines Enols thiocarboxylic acid ester polyamine thiocarboxylic acid derivative enol carboxylic acid derivative logP 2.68 ALOGPS logS -3.2 ALOGPS Water Solubility 1.51e-01 g/l ALOGPS logP 2.93 ChemAxon IUPAC Name (5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dien-1-yl]-2,5-dihydrothiophen-2-one ChemAxon Traditional IUPAC Name (5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dien-1-yl]thiophen-2-one ChemAxon Molecular Weight 224.319 ChemAxon Monoisotopic Weight 224.087100446 ChemAxon SMILES C\C=C\C(\C)=C\[C@@]1(C)SC(=O)C(C)=C1O ChemAxon Molecular Formula C12H16O2S ChemAxon InChI InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3/b6-5+,8-7+/t12-/m1/s1 ChemAxon InChIKey InChIKey=FVTQYHVYLPKMOX-SJFBBLFCSA-N ChemAxon Polar Surface Area (PSA) 37.3 ChemAxon Refractivity 67.69 ChemAxon Polarizability 24.79 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 6.87 ChemAxon pKa (strongest basic) -6.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5494446 PubChem Substance 99445098 ChemSpider 20130562 PDB TL5 BE0000801 3-oxoacyl-[acyl-carrier-protein] synthase 1 Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 3-oxoacyl-[acyl-carrier-protein] synthase 1 Lipid transport and metabolism Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Specific for elongation from C-10 to unsaturated C-16 and C-18 fatty acids fabB Cytoplasm None 5.25 42614.0 Escherichia coli (strain K12) GenBank Gene Database M24427 GenBank Protein Database 145884 UniProtKB P0A953 UniProt Accession FABB_ECOLI 3-oxoacyl- [acyl-carrier-protein] synthase I Beta-ketoacyl-ACP synthase I EC 2.3.1.41 KAS I >3-oxoacyl-[acyl-carrier-protein] synthase 1 MKRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWGNVKLDTTGLI DRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVGLIAGSGGGSPRFQVFGADAM RGPRGLKAVGPYVVTKAMASGVSACLATPFKIHGVNYSISSACATSAHCIGNAVEQIQLG KQDIVFAGGGEELCWEMACEFDAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVV EELEHALARGAHIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGT STPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLMLEHGFIAPSIN IEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLVMRKLKD >1221 bp ATGAAACGTGCAGTGATTACTGGCCTGGGCATTGTTTCCAGCATCGGTAATAACCAGCAG GAAGTCCTGGCATCTCTGCGTGAAGGACGTTCAGGGATCACTTTCTCTCAGGAGCTGAAG GATTCCGGCATGCGTAGCCACGTCTGGGGCAACGTAAAACTGGATACCACTGGCCTCATT GACCGCAAAGTTGTGCGCTTTATGAGCGACGCATCCATTTATGCATTCCTTTCTATGGAG CAGGCAATCGCTGATGCGGGCCTCTCTCCGGAAGCTTACCAGAATAACCCGCGCGTTGGC CTGATTGCAGGTTCCGGCGGCGGCTCCCCGCGTTTCCAGGTGTTCGGCGCTGACGCAATG CGCGGCCCGCGCGGCCTGAAAGCGGTTGGCCCGTATGTGGTCACCAAAGCGATGGCATCC GGCGTTTCTGCCTGCCTCGCCACCCCGTTTAAAATTCATGGCGTTAACTACTCCATCAGC TCCGCGTGTGCGACTTCCGCACACTGTATCGGTAACGCAGTAGAGCAGATCCAACTGGGC AAACAGGACATCGTGTTTGCTGGCGGCGGCGAAGAGCTGTGCTGGGAAATGGCTTGCGAA TTCGACGCAATGGGTGCGCTGTCTACTAAATACAACGACACCCCGGAAAAAGCCTCCCGT ACTTACGACGCTCACCGTGACGGTTTCGTTATCGCTGGCGGCGGCGGTATGGTAGTGGTT GAAGAGCTGGAACACGCGCTGGCGCGTGGTGCTCACATCTATGCTGAAATCGTTGGCTAC GGCGCAACCTCTGATGGTGCAGACATGGTTGCTCCGTCTGGCGAAGGCGCAGTACGCTGC ATGAAGATGGCGATGCATGGCGTTGATACCCCAATCGATTACCTGAACTCCCACGGTACT TCGACTCCGGTTGGCGACGTGAAAGAGCTGGCAGCTATCCGTGAAGTGTTCGGCGATAAG AGCCCGGCGATTTCTGCAACCAAAGCCATGACCGGTCACTCTCTGGGCGCTGCTGGCGTA CAGGAAGCTATCTACTCTCTGCTGATGCTGGAACACGGCTTCATCGCCCCGAGCATCAAC ATTGAAGAGCTGGACGAGCAGGCTGCAGGTCTGAACATCGTGACCGAAACGACCGATCGC GAACTGACCACCGTTATGTCTAACAGCTTCGGCTTCGGCGGCACCAACGCCACGCTGGTA ATGCGCAAGCTGAAAGATTAA PF00109 ketoacyl-synt PF02801 Ketoacyl-synt_C function catalytic activity process physiological process process metabolism process cellular metabolism process organic acid metabolism process carboxylic acid metabolism process fatty acid metabolism process fatty acid biosynthesis "
drug:(5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE	" experimental This compound belongs to the benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Benzopyrans Organic Compounds Heterocyclic Compounds Benzopyrans Ortho Cresols Meta Cresols Phenol Ethers Toluenes Alkyl Aryl Ethers Thiazolidinediones N-unsubstituted Carboxylic Acid Imides Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Enols m-cresol phenol ether o-cresol toluene alkyl aryl ether thiazolidinedione phenol derivative thiazolidinone benzene thiazolidine carboxylic acid imide, n-unsubstituted carboxamide group secondary carboxylic acid amide polyamine ether enol carboxylic acid carboxylic acid derivative organonitrogen compound logP 4.16 ALOGPS logS -5.6 ALOGPS Water Solubility 1.21e-03 g/l ALOGPS logP 5.5 ChemAxon IUPAC Name (5R)-5-[(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione ChemAxon Traditional IUPAC Name troglitazone ChemAxon Molecular Weight 441.54 ChemAxon Monoisotopic Weight 441.160993669 ChemAxon SMILES [H][C@]1(CC2=CC=C(OC[C@@]3(C)CCC4=C(C)C(O)=C(C)C(C)=C4O3)C=C2)SC(=O)NC1=O ChemAxon Molecular Formula C24H27NO5S ChemAxon InChI InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24-/m1/s1 ChemAxon InChIKey InChIKey=GXPHKUHSUJUWKP-NTKDMRAZSA-N ChemAxon Polar Surface Area (PSA) 84.86 ChemAxon Refractivity 120.99 ChemAxon Polarizability 47.21 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 6.61 ChemAxon pKa (strongest basic) -4.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 9824580 PubChem Substance 99445078 ChemSpider 8000327 PDB TDZ BE0002887 Cytochrome P450 2C8 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome P450 2C8 Involved in monooxygenase activity Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti- cancer drug paclitaxel (taxol) CYP2C8 10q23.33 Endoplasmic reticulum None 8.62 55825.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2622 GenAtlas CYP2C8 GenBank Gene Database M17397 UniProtKB P10632 UniProt Accession CP2C8_HUMAN CYPIIC8 EC 1.14.14.1 P450 form 1 P450 IIC2 P450 MP- 12/MP-20 S-mephenytoin 4-hydroxylase >Cytochrome P450 2C8 MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDICKSFTNFSKV YGPVFTVYFGMNPIVVFHGYEAVKEALIDNGEEFSGRGNSPISQRITKGLGIISSNGKRW KEIRRFSLTTLRNFGMGKRSIEDRVQEEAHCLVEELRKTKASPCDPTFILGCAPCNVICS VVFQKRFDYKDQNFLTLMKRFNENFRILNSPWIQVCNNFPLLIDCFPGTHNKVLKNVALT RSYIREKVKEHQASLDVNNPRDFIDCFLIKMEQEKDNQKSEFNIENLVGTVADLFVAGTE TTSTTLRYGLLLLLKHPEVTAKVQEEIDHVIGRHRSPCMQDRSHMPYTDAVVHEIQRYSD LVPTGVPHAVTTDTKFRNYLIPKGTTIMALLTSVLHDDKEFPNPNIFDPGHFLDKNGNFK KSDYFMPFSAGKRICAGEGLARMELFLFLTTILQNFNLKSVDDLKNLNTTAVTKGIVSLP PSYQICFIPV >1473 bp ATGGAACCTTTTGTGGTCCTGGTGCTGTGTCTCTCTTTTATGCTTCTCTTTTCACTCTGG AGACAGAGCTGTAGGAGAAGGAAGCTCCCTCCTGGCCCCACTCCTCTTCCTATTATTGGA AATATGCTACAGATAGATGTTAAGGACATCTGCAAATCTTTCACCAATTTCTCAAAAGTC TATGGTCCTGTGTTCACCGTGTATTTTGGCATGAATCCCATAGTGGTGTTTCATGGATAT GAGGCAGTGAAGGAAGCCCTGATTGATAATGGAGAGGAGTTTTCTGGAAGAGGCAATTCC CCAATATCTCAAAGAATTACTAAAGGACTTGGAATCATTTCCAGCAATGGAAAGAGATGG AAGGAGATCCGGCGTTTCTCCCTCACAAACTTGCGGAATTTTGGGATGGGGAAGAGGAGC ATTGAGGACCGTGTTCAAGAGGAAGCTCACTGCCTTGTGGAGGAGTTGAGAAAAACCAAG GCTTCACCCTGTGATCCCACTTTCATCCTGGGCTGTGCTCCCTGCAATGTGATCTGCTCC GTTGTTTTCCAGAAACGATTTGATTATAAAGATCAGAATTTTCTCACCCTGATGAAAAGA TTCAATGAAAACTTCAGGATTCTGAACTCCCCATGGATCCAGGTCTGCAATAATTTCCCT CTACTCATTGATTGTTTCCCAGGAACTCACAACAAAGTGCTTAAAAATGTTGCTCTTACA CGAAGTTACATTAGGGAGAAAGTAAAAGAACACCAAGCATCACTGGATGTTAACAATCCT CGGGACTTTATGGATTGCTTCCTGATCAAAATGGAGCAGGAAAAGGACAACCAAAAGTCA GAATTCAATATTGAAAACTTGGTTGGCACTGTAGCTGATCTATTTGTTGCTGGAACAGAG ACAACAAGCACCACTCTGAGATATGGACTCCTGCTCCTGCTGAAGCACCCAGAGGTCACA GCTAAAGTCCAGGAAGAGATTGATCATGTAATTGGCAGACACAGGAGCCCCTGCATGCAG GATAGGAGCCACATGCCTTACACTGATGCTGTAGTGCACGAGATCCAGAGATACAGTGAC CTTGTCCCCACCGGTGTGCCCCATGCAGTGACCACTGATACTAAGTTCAGAAACTACCTC ATCCCCAAGGGCACAACCATAATGGCATTACTGACTTCCGTGCTACATGATGACAAAGAA TTTCCTAATCCAAATATCTTTGACCCTGGCCACTTTCTAGATAAGAATGGCAACTTTAAG AAAAGTGACTACTTCATGCCTTTCTCAGCAGGAAAACGAATTTGTGCAGGAGAAGGACTT GCCCGCATGGAGCTATTTTTATTTCTAACCACAATTTTACAGAACTTTAACCTGAAATCT GTTGATGATTTAAAGAACCTCAATACTACTGCAGTTACCAAAGGGATTGTTTCTCTGCCA CCCTCATACCAGATCTGCTTCATCCCTGTCTGA PF00067 p450 function transition metal ion binding function iron ion binding function binding function tetrapyrrole binding function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity function ion binding function cation binding process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism BE0001194 Fatty acid-binding protein, adipocyte Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Fatty acid-binding protein, adipocyte Involved in factty acid binding Lipid transport protein in adipocytes. Binds both long chain fatty acid and retinoic acid FABP4 8q21 Cytoplasm (Potential) None 7.25 14719.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3559 GenAtlas FABP4 GeneCards FABP4 GenBank Gene Database J02874 GenBank Protein Database 178347 UniProtKB P15090 UniProt Accession FABP4_HUMAN A-FABP Adipocyte lipid-binding protein AFABP ALBP >Fatty acid-binding protein, adipocyte MCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKN TEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVM KGVTSTRVYERA >399 bp ATGTGTGATGCTTTTGTAGGTACCTGGAAACTTGTCTCCAGTGAAAACTTTGATGATTAT ATGAAAGAAGTAGGAGTGGGCTTTGCCACCAGGAAAGTGGCTGGCATGGCCAAACCTAAC ATGATCATCAGTGTGAATGGGGATGTGATCACCATTAAATCTGAAAGTACCTTTAAAAAT ACTGAGATTTCCTTCATACTGGGCCAGGAATTTGACGAAGTCACTGCAGATGACAGGAAA GTCAAGAGCACCATAACCTTAGATGGGGGTGTCCTGGTACATGTGCAGAAATGGGATGGA AAATCAACCACCATAAAGAGAAAACGAGAGGATGATAAACTGGTGGTGGAATGCGTCATG AAAGGCGTCACTTCCACGAGAGTTTATGAGAGAGCATAA PF00061 Lipocalin function binding function lipid binding process physiological process process cellular physiological process process transport "
drug:(5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE	" experimental This compound belongs to the dihydrothiophenes. These are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond. Dihydrothiophenes Organic Compounds Heterocyclic Compounds Dihydrothiophenes Thioesters Thiocarboxylic Acid Esters Polyamines Enols thiocarboxylic acid ester polyamine thiocarboxylic acid derivative enol carboxylic acid derivative logP 1.93 ALOGPS logS -2.5 ALOGPS Water Solubility 5.82e-01 g/l ALOGPS logP 2.3 ChemAxon IUPAC Name (5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrothiophen-2-one ChemAxon Traditional IUPAC Name (5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethylthiophen-2-one ChemAxon Molecular Weight 196.266 ChemAxon Monoisotopic Weight 196.055800318 ChemAxon SMILES CC1=C(O)[C@](C)(SC1=O)\C=C\C=C ChemAxon Molecular Formula C10H12O2S ChemAxon InChI InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1 ChemAxon InChIKey InChIKey=TXGVAQMIEXZDPM-BRAIEQGRSA-N ChemAxon Polar Surface Area (PSA) 37.3 ChemAxon Refractivity 57.73 ChemAxon Polarizability 20.57 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 6.76 ChemAxon pKa (strongest basic) -6.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5494447 PubChem Substance 99445099 ChemSpider 20130563 PDB TL6 BE0000801 3-oxoacyl-[acyl-carrier-protein] synthase 1 Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 3-oxoacyl-[acyl-carrier-protein] synthase 1 Lipid transport and metabolism Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Specific for elongation from C-10 to unsaturated C-16 and C-18 fatty acids fabB Cytoplasm None 5.25 42614.0 Escherichia coli (strain K12) GenBank Gene Database M24427 GenBank Protein Database 145884 UniProtKB P0A953 UniProt Accession FABB_ECOLI 3-oxoacyl- [acyl-carrier-protein] synthase I Beta-ketoacyl-ACP synthase I EC 2.3.1.41 KAS I >3-oxoacyl-[acyl-carrier-protein] synthase 1 MKRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWGNVKLDTTGLI DRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVGLIAGSGGGSPRFQVFGADAM RGPRGLKAVGPYVVTKAMASGVSACLATPFKIHGVNYSISSACATSAHCIGNAVEQIQLG KQDIVFAGGGEELCWEMACEFDAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVV EELEHALARGAHIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGT STPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLMLEHGFIAPSIN IEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLVMRKLKD >1221 bp ATGAAACGTGCAGTGATTACTGGCCTGGGCATTGTTTCCAGCATCGGTAATAACCAGCAG GAAGTCCTGGCATCTCTGCGTGAAGGACGTTCAGGGATCACTTTCTCTCAGGAGCTGAAG GATTCCGGCATGCGTAGCCACGTCTGGGGCAACGTAAAACTGGATACCACTGGCCTCATT GACCGCAAAGTTGTGCGCTTTATGAGCGACGCATCCATTTATGCATTCCTTTCTATGGAG CAGGCAATCGCTGATGCGGGCCTCTCTCCGGAAGCTTACCAGAATAACCCGCGCGTTGGC CTGATTGCAGGTTCCGGCGGCGGCTCCCCGCGTTTCCAGGTGTTCGGCGCTGACGCAATG CGCGGCCCGCGCGGCCTGAAAGCGGTTGGCCCGTATGTGGTCACCAAAGCGATGGCATCC GGCGTTTCTGCCTGCCTCGCCACCCCGTTTAAAATTCATGGCGTTAACTACTCCATCAGC TCCGCGTGTGCGACTTCCGCACACTGTATCGGTAACGCAGTAGAGCAGATCCAACTGGGC AAACAGGACATCGTGTTTGCTGGCGGCGGCGAAGAGCTGTGCTGGGAAATGGCTTGCGAA TTCGACGCAATGGGTGCGCTGTCTACTAAATACAACGACACCCCGGAAAAAGCCTCCCGT ACTTACGACGCTCACCGTGACGGTTTCGTTATCGCTGGCGGCGGCGGTATGGTAGTGGTT GAAGAGCTGGAACACGCGCTGGCGCGTGGTGCTCACATCTATGCTGAAATCGTTGGCTAC GGCGCAACCTCTGATGGTGCAGACATGGTTGCTCCGTCTGGCGAAGGCGCAGTACGCTGC ATGAAGATGGCGATGCATGGCGTTGATACCCCAATCGATTACCTGAACTCCCACGGTACT TCGACTCCGGTTGGCGACGTGAAAGAGCTGGCAGCTATCCGTGAAGTGTTCGGCGATAAG AGCCCGGCGATTTCTGCAACCAAAGCCATGACCGGTCACTCTCTGGGCGCTGCTGGCGTA CAGGAAGCTATCTACTCTCTGCTGATGCTGGAACACGGCTTCATCGCCCCGAGCATCAAC ATTGAAGAGCTGGACGAGCAGGCTGCAGGTCTGAACATCGTGACCGAAACGACCGATCGC GAACTGACCACCGTTATGTCTAACAGCTTCGGCTTCGGCGGCACCAACGCCACGCTGGTA ATGCGCAAGCTGAAAGATTAA PF00109 ketoacyl-synt PF02801 Ketoacyl-synt_C function catalytic activity process physiological process process metabolism process cellular metabolism process organic acid metabolism process carboxylic acid metabolism process fatty acid metabolism process fatty acid biosynthesis "
drug:(5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE	" experimental This compound belongs to the thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide. Thiophene Carboxamides Organic Compounds Heterocyclic Compounds Thiophenes Thiophene Carboxylic Acids and Derivatives Aminothiophenes Tertiary Carboxylic Acid Amides Secondary Carboxylic Acid Amides Tertiary Amines Enolates Carboxylic Acids Polyamines aminothiophene tertiary carboxylic acid amide tertiary amine carboxamide group secondary carboxylic acid amide enolate carboxylic acid derivative carboxylic acid polyamine amine organonitrogen compound logP 4.01 ALOGPS logS -4.2 ALOGPS Water Solubility 2.68e-02 g/l ALOGPS logP 5.46 ChemAxon IUPAC Name (5R)-3-N,3-N-diethyl-5-methyl-2-C-thiophene-2-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamido ChemAxon Traditional IUPAC Name (5R)-3-N,3-N-diethyl-5-methyl-2-C-thiophene-2-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamido ChemAxon Molecular Weight 376.536 ChemAxon Monoisotopic Weight 376.127919402 ChemAxon SMILES [H][C@@]1(C)CCC2=C(C1)C(C(=O)N(CC)CC)=C(NC(=O)C1=CC=CS1)S2 ChemAxon Molecular Formula C19H24N2O2S2 ChemAxon InChI InChI=1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1 ChemAxon InChIKey InChIKey=UQKSYQYWUHUIEH-GFCCVEGCSA-N ChemAxon Polar Surface Area (PSA) 49.41 ChemAxon Refractivity 105.08 ChemAxon Polarizability 41.47 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 7.9 ChemAxon pKa (strongest basic) -0.44 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 16122638 PubChem Substance 99444504 ChemSpider 17279551 PDB K02 BE0001852 Kinesin-like protein KIF11 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Kinesin-like protein KIF11 Replication, recombination and repair Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays KIF11 10q24.1 None 5.36 119160.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6388 GenAtlas KIF11 GeneCards KIF11 GenBank Gene Database X85137 GenBank Protein Database 1155084 UniProtKB P52732 UniProt Accession KIF11_HUMAN Kinesin-like protein 1 Kinesin-like spindle protein HKSP Kinesin-related motor protein Eg5 Thyroid receptor-interacting protein 5 TRIP-5 >Kinesin-like protein KIF11 MASQPNSSAKKKEEKGKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADK SSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERS PNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSE RLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFS VTIHMKETTIDGEELVKIGKLNLVDLAGSENIGRSGAVDKRAREAGNINQSLLTLGRVIT ALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNIL NKPEVNQKLTKKALIKEYTEEIERLKRDLAAAREKNGVYISEENFRVMSGKLTVQEEQIV ELIEKIGAVEEELNRVTELFMDNKNELDQCKSDLQNKTQELETTQKHLQETKLQLVKEEY ITSALESTEEKLHDAASKLLNTVEETTKDVSGLHSKLDRKKAVDQHNAEAQDIFGKNLNS LFNNMEELIKDGSSKQKAMLEVHKTLFGNLLSSSVSALDTITTVALGSLTSIPENVSTHV SQIFNMILKEQSLAAESKTVLQELINVLKTDLLSSLEMILSPTVVSILKINSQLKHIFKT SLTVADKIEDQKKELDGFLSILCNNLHELQENTICSLVESQKQCGNLTEDLKTIKQTHSQ ELCKLMNLWTERFCALEEKCENIQKPLSSVQENIQQKSKDIVNKMTFHSQKFCADSDGFS QELRNFNQEGTKLVEESVKHSDKLNGNLEKISQETEQRCESLNTRTVYFSEQWVSSLNER EQELHNLLEVVSQCCEASSSDITEKSDGRKAAHEKQHNIFLDQMTIDEDKLIAQNLELNE TIKIGLTKLNCFLEQDLKLDIPTGTTPQRKSYLYPSTLVRTEPREHLLDQLKRKQPELLM MLNCSENNKEETIPDVDVEEAVLGQYTEEPLSQEPSVDAGVDCSSIGGVPFFQHKKSHGK DKENRGINTLERSKVEETTEHLVTKSRLPLRAQINL >3174 bp ATGGCGTCGCAGCCAAATTCGTCTGCGAAGAAGAAAGAGGAGAAGGGGAAGAACATCCAG GTGGTGGTGAGATGCAGACCATTTAATTTGGCAGAGCGGAAAGCTAGCGCCCATTCAATA GTAGAATGTGATCCTGTACGAAAAGAAGTTAGTGTACGAACTGGAGGATTGGCTGACAAG AGCTCAAGGAAAACATACACTTTTGATATGGTGTTTGGAGCATCTACTAAACAGATTGAT GTTTACCGAAGTGTTGTTTGTCCAATTCTGGATGAAGTTATTATGGGCTATAATTGCACT ATCTTTGCGTATGGCCAAACTGGCACTGGAAAAACTTTTACAATGGAAGGTGAAAGGTCA CCTAATGAAGAGTATACCTGGGAAGAGGATCCCTTGGCTGGTATAATTCCACGTACCCTT CATCAAATTTTTGAGAAACTTACTGATAATGGTACTGAATTTTCAGTCAAAGTGTCTCTG TTGGAGATCTATAATGAAGAGCTTTTTGATCTTCTTAATCCATCATCTGATGTTTCTGAG AGACTACAGATGTTTGATGATCCCCGTAACAAGAGAGGAGTGATAATTAAAGGTTTAGAA GAAATTACAGTACACAACAAGGATGAAGTCTATCAAATTTTAGAAAAGGGGGCAGCAAAA AGGACAACTGCAGCTACTCTGATGAATGCATACTCTAGTCGTTCCCACTCAGTTTTCTCT GTTACAATACATATGAAAGAAACTACGATTGATGGAGAAGAGCTTGTTAAAATCGGAAAG TTGAACTTGGTTGATCTTGCAGGAAGTGAAAACATTGGCCGTTCTGGAGCTGTTGATAAG AGAGCTCGGGAAGCTGGAAATATAAATCAATCCCTGTTGACTTTGGGAAGGGTCATTACT GCCCTTGTAGAAAGAACACCTCATGTTCCTTATCGAGAATCTAAACTAACTAGAATCCTC CAGGATTCTCTTGGAGGGCGTACAAGAACATCTATAATTGCAACAATTTCTCCTGCATCT CTCAATCTTGAGGAAACTCTGAGTACATTGGAATATGCTCATAGAGCAAAGAACATATTG AATAAGCCTGAAGTGAATCAGAAACTCACCAAAAAAGCTCTTATTAAGGAGTATACGGAG GAGATAGAACGTTTAAAACGAGATCTTGCTGCAGCCCGTGAGAAAAATGGAGTGTATATT TCTGAAGAAAATTTTAGAGTCATGAGTGGAAAATTAACTGTTCAAGAAGAGCAGATTGTA GAATTGATTGAAAAAATTGGTGCTGTTGAGGAGGAGCTGAATAGGGTTACAGAGTTGTTT ATGGATAATAAAAATGAACTTGACCAGTGTAAATCTGACCTGCAAAATAAAACACAAGAA CTTGAAACCACTCAAAAACATTTGCAAGAAACTAAATTACAACTTGTTAAAGAAGAATAT ATCACATCAGCTTTGGAAAGTACTGAGGAGAAACTTCATGATGCTGCCAGCAAGCTGCTT AACACAGTTGAAGAAACTACAAAAGATGTATCTGGTCTCCATTCCAAACTGGATCGTAAG AAGGCAGTTGACCAACACAATGCAGAAGCTCAGGATATTTTTGGCAAAAACCTGAATAGT CTGTTTAATAATATGGAAGAATTAATTAAGGATGGCAGCTCAAAGCAAAAGGCCATGCTA GAAGTACATAAGACCTTATTTGGTAATCTGCTGTCTTCCAGTGTCTCTGCATTAGATACC ATTACTACAGTAGCACTTGGATCTCTCACATCTATTCCAGAAAATGTGTCTACTCATGTT TCTCAGATTTTTAATATGATACTAAAAGAACAATCATTAGCAGCAGAAAGTAAAACTGTA CTACAGGAATTGATTAATGTACTCAAGACTGATCTTCTAAGTTCACTGGAAATGATTTTA TCCCCAACTGTGGTGTCTATACTGAAAATCAATAGTCAACTAAAGCATATTTTCAAGACT TCATTGACAGTGGCCGATAAGATAGAAGATCAAAAAAAAAGGAACTCAGATGGCTTTCTC AGTATACTGTGTAACAATCTACATGAACTACAAGAAAATACCATTTGTTCCTTGGTTGAG TCACAAAAGCAATGTGGAAACCTAACTGAAGACCTGAAGACAATAAAGCAGACCCATTCC CAGGAACTTTGCAAGTTAATGAATCTTTGGACAGAGAGATTCTGTGCTTTGGAGGAAAAG TGTGAAAATATACAGAAACCACTTAGTAGTGTCCAGGAAAATATACAGCAGAAATCTAAG GATATAGTCAACAAAATGACTTTTCACAGTCAAAAATTTTGTGCTGATTCTGATGGCTTC TCACAGGAACTCAGAAATTTTAACCAAGAAGGTACAAAATTGGTTGAAGAATCTGTGAAA CACTCTGATAAACTCAATGGCAACCTGGAAAAAATATCTCAAGAGACTGAACAGAGATGT GAATCTCTGAACACAAGAACAGTTTATTTTTCTGAACAGTGGGTATCTTCCTTAAATGAA AGGGAACAGGAACTTCACAACTTATTGGAGGTTGTAAGCCAATGTTGTGAGGCTTCAAGT TCAGACATCACTGAGAAATCAGATGGACGTAAGGCAGCTCATGAGAAACAGCATAACATT TTTCTTGATCAGATGACTATTGATGAAGATAAATTGATAGCACAAAATCTAGAACTTAAT GAAACCATAAAAATTGGTTTGACTAAGCTTAATTGCTTTCTGGAACAGGATCTGAAACTG GATATCCCAACAGGTACGACACCACAGAGGAAAAGTTATTTATACCCATCAACACTGGTA AGAACTGAACCACGTGAACATCTCCTTGATCAGCTGAAAAGGAAACAGCCTGAGCTGTTA ATGATGCTAAACTGTTCAGAAAACAACAAAGAAGAGACAATTCCGGATGTGGATGTAGAA GAGGCAGTTCTGGGGCAGTATACTGAAGAACCTCTAAGTCAAGAGCCATCTGTAGATGCT GGTGTGGATTGTTCATCAATTGGCGGGGTTCCATTTTTCCAGCATAAAAAATCACATGGA AAAGACAAAGAAAACAGAGGCATTAACACACTGGAGAGGTCTAAAGTGGAAGAAACTACA GAGCACTTGGTTACAAAGAGCAGATTACCTCTGCGAGCCCAGATCAACCTTTAA PF00225 Kinesin component microtubule associated complex component protein complex function ATP binding function binding function motor activity function microtubule motor activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding process organelle organization and biogenesis process cytoskeleton organization and biogenesis process microtubule-based process process physiological process process microtubule-based movement process cellular physiological process process cell organization and biogenesis "
drug:(5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid	" experimental This compound belongs to the hydroxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroxyl group and five CC double bonds. Hydroxyeicosapentaenoic Acids Organic Compounds Lipids Eicosanoids Hydroxyeicosapentaenoic Acids Hydroxy Fatty Acids Fatty Alcohols Unsaturated Fatty Acids Secondary Alcohols Polyamines Enolates Carboxylic Acids fatty alcohol secondary alcohol enolate carboxylic acid carboxylic acid derivative polyamine alcohol logP 5.54 ALOGPS logS -5 ALOGPS Water Solubility 2.86e-03 g/l ALOGPS logP 4.99 ChemAxon IUPAC Name (5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid ChemAxon Traditional IUPAC Name (5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid ChemAxon Molecular Weight 318.4504 ChemAxon Monoisotopic Weight 318.219494826 ChemAxon SMILES [H][C@@](O)(CCCC(O)=O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon Molecular Formula C20H30O3 ChemAxon InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m0/s1 ChemAxon InChIKey InChIKey=FTAGQROYQYQRHF-CBVHGRPESA-N ChemAxon Polar Surface Area (PSA) 57.53 ChemAxon Refractivity 102.59 ChemAxon Polarizability 37.2 ChemAxon Rotatable Bond Count 13 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.58 ChemAxon pKa (strongest basic) -1.5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24875302 PubChem Substance 99443643 PDB 5HE BE0000215 Peroxisome proliferator-activated receptor gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor gamma Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis PPARG 3p25 Nucleus None 5.77 57621.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9236 GenAtlas PPARG GeneCards PPARG GenBank Gene Database U79012 GenBank Protein Database 1711117 IUPHAR 595 Guide to Pharmacology 86 UniProtKB P37231 UniProt Accession PPARG_HUMAN PPAR-gamma >Peroxisome proliferator-activated receptor gamma MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSF DIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKT QLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNC RIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLR ALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQE QSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLAS LMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVII LSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL LQVIKKTETDMSLHPLLQEIYKDLY >1518 bp ATGGGTGAAACTCTGGGAGATTCTCCTATTGACCCAGAAAGCGATTCCTTCACTGATACA CTGTCTGCAAACATATCACAAGAAATGACCATGGTTGACACAGAGATGCCATTCTGGCCC ACCAACTTTGGGATCAGCTCCGTGGATCTCTCCGTAATGGAAGACCACTCCCACTCCTTT GATATCAAGCCCTTCACTACTGTTGACTTCTCCAGCATTTCTACTCCACATTACGAAGAC ATTCCATTCACAAGAACAGATCCAGTGGTTGCAGATTACAAGTATGACCTGAAACTTCAA GAGTACCAAAGTGCAATCAAAGTGGAGCCTGCATCTCCACCTTATTATTCTGAGAAGACT CAGCTCTACAATAAGCCTCATGAAGAGCCTTCCAACTCCCTCATGGCAATTGAATGTCGT GTCTGTGGAGATAAAGCTTCTGGATTTCACTATGGAGTTCATGCTTGTGAAGGATGCAAG GGTTTCTTCCGGAGAACAATCAGATTGAAGCTTATCTATGACAGATGTGATCTTAACTGT CGGATCCACAAAAAAAGTAGAAATAAATGTCAGTACTGTCGGTTTCAGAAATGCCTTGCA GTGGGGATGTCTCATAATGCCATCAGGTTTGGGCGGATGCCACAGGCCGAGAAGGAGAAG CTGTTGGCGGAGATCTCCAGTGATATCGACCAGCTGAATCCAGAGTCCGCTGACCTCCGG GCCCTGGCAAAACATTTGTATGACTCATACATAAAGTCCTTCCCGCTGACCAAAGCAAAG GCGAGGGCGATCTTGACAGGAAAGACAACAGACAAATCACCATTCGTTATCTATGACATG AATTCCTTAATGATGGGAGAAGATAAAATCAAGTTCAAACACATCACCCCCCTGCAGGAG CAGAGCAAAGAGGTGGCCATCCGCATCTTTCAGGGCTGCCAGTTTCGCTCCGTGGAGGCT GTGCAGGAGATCACAGAGTATGCCAAAAGCATTCCTGGTTTTGTAAATCTTGACTTGAAC GACCAAGTAACTCTCCTCAAATATGGAGTCCACGAGATCATTTACACAATGCTGGCCTCC TTGATGAATAAAGATGGGGTTCTCATATCCGAGGGCCAAGGCTTCATGACAAGGGAGTTT CTAAAGAGCCTGCGAAAGCCTTTTGGTGACTTTATGGAGCCCAAGTTTGAGTTTGCTGTG AAGTTCAATGCACTGGAATTAGATGACAGCGACTTGGCAATATTTATTGCTGTCATTATT CTCAGTGGAGACCGCCCAGGTTTGCTGAATGTGAAGCCCATTGAAGACATTCAAGACAAC CTGCTACAAGCCCTGGAGCTCCAGCTGAAGCTGAACCACCCTGAGTCCTCACAGCTGTTT GCCAAGCTGCTCCAGAAAATGACAGACCTCAGACAGATTGTCACGGAACACGTGCAGCTA CTGCAGGTGATCAAGAAGACGGAGACAGACATGAGTCTTCACCCGCTCCTGCAGGAGATC TACAAGGACTTGTACTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Benzyloxycarbonyls Benzylethers Phosphonic Acid Esters Dicarboxylic Acids and Derivatives Organic Phosphonic Acids Carbamic Acids and Derivatives Enolates Carboxylic Acids Polyamines Ethers Monoalkylamines dicarboxylic acid derivative phosphonic acid ester phosphonic acid derivative phosphonic acid carbamic acid derivative polyamine carboxylic acid derivative carboxylic acid enolate ether primary aliphatic amine primary amine amine organonitrogen compound logP 0.33 ALOGPS logS -3.9 ALOGPS Water Solubility 5.52e-02 g/l ALOGPS logP 1.61 ChemAxon IUPAC Name (2S)-2-[3-(aminomethyl)phenyl]-2-({[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl}oxy)acetic acid ChemAxon Traditional IUPAC Name (S)-[3-(aminomethyl)phenyl]({[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl(hydroxy)phosphoryl]oxy})acetic acid ChemAxon Molecular Weight 450.422 ChemAxon Monoisotopic Weight 450.15558774 ChemAxon SMILES [H][C@](NC(=O)OCC1=CC=CC=C1)(C(C)C)[P@@](O)(=O)O[C@]([H])(C(O)=O)C1=CC(CN)=CC=C1 ChemAxon Molecular Formula C21H27N2O7P ChemAxon InChI InChI=1S/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t18-,19+/m0/s1 ChemAxon InChIKey InChIKey=RTFGEFWZCFCODU-RBUKOAKNSA-N ChemAxon Polar Surface Area (PSA) 148.18 ChemAxon Refractivity 113.21 ChemAxon Polarizability 45.14 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1 ChemAxon pKa (strongest basic) 9.46 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23653502 PubChem Substance 99443628 PDB 578 BE0003257 Carboxypeptidase B Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carboxypeptidase B Involved in carboxypeptidase A activity Preferential release of a C-terminal lysine or arginine amino acid CPB1 3q24 Secreted protein None 6.59 47368.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2299 GenAtlas CPB1 GenBank Gene Database M81057 UniProtKB P15086 UniProt Accession CBPB1_HUMAN Carboxypeptidase B precursor EC 3.4.17.2 Pancreas-specific protein PASP >Carboxypeptidase B MLALLVLVTVALASAHHGGEHFEGEKVFRVNVEDENHINIIRELASTTQIDFWKPDSVTQ IKPHSTVDFRVKAEDTVTVENVLKQNELQYKVLISNLRNVVEAQFDSRVRATGHSYEKYN KWETIEAWTQQVATENPALISRSVIGTTFEGRAIYLLKVGKAGQNKPAIFMDCGFHAREW ISPAFCQWFVREAVRTYGREIQVTELLDKLDFYVLPVLNIDGYIYTWTKSRFWRKTRSTH TGSSCIGTDPNRNFDAGWCEIGASRNPCDETYCGPAAESEKETKALADFIRNKLSSIKAY LTIHSYSQMMIYPYSYAYKLGENNAELNALAKATVKELASLHGTKYTYGPGATTIYPAAG GSDDWAYDQGIRYSFTFELRDTGRYGFLLPESQIRATCEETFLAIKYVASYVLEHLY >1251 bp ATGTTGGCACTCTTGGTTCTGGTGACTGTGGCCCTGGCATCTGCTCATCATGGTGGTGAG CACTTTGAAGGCGAGAAGGTGTTCCGTGTTAACGTTGAAGATGAAAATCACATTAACATA ATCCGCGAGTTGGCCAGCACGACCCAGATTGACTTCTGGAAGCCAGATTCTGTCACACAA ATCAAACCTCACAGTACAGTTGACTTCCGTGTTAAAGCAGAAGATACTGTCACTGTGGAG AATGTTCTAAAGCAGAATGAACTACAATACAAGGTACTGATAAGCAACCTGAGAAATGTG GTGGAGGCTCAGTTTGATAGCCGGGTTCGTGCAACAGGACACAGTTATGAGAAGTACAAC AAGTGGGAAACGATAGAGGCTTGGACTCAACAAGTCGCCACTGAGAATCCAGCCCTCATC TCTCGCAGTGTTATCGGAACCACATTTGAGGGACGCGCTATTTACCTCCTGAAGGTTGGC AAAGCTGGACAAAATAAGCCTGCCATTTTCATGGACTGTGGTTTCCATGCCAGAGAGTGG ATTTCTCCTGCATTCTGCCAGTGGTTTGTAAGAGAGGCTGTTCGTACCTATGGACGTGAG ATCCAAGTGACAGAGCTTCTCGACAAGTTAGACTTTTATGTCCTGCCTGTGCTCAATATT GATGGCTACATCTACACCTGGACCAAGAGCCGATTTTGGAGAAAGACTCGCTCCACCCAT ACTGGATCTAGCATTGGCACAGACCCCAACAGAAATTTTGATGCTGGTTGGTGTGAAATT GGAGCCTCTCGAAACCCCTGTGATGAAACTTACTGTGGACCTGCCGCAGAGTCTGAAAAG GAGACCAAGGCCCTGGCTGATTTCATCCGCAACAAACTCTCTTCCATCAAGGCATATCTG ACAATCCACTCGTACTCCCAAATGATGATCTACCCTTACTCATATGCTTACAAACTCGGT GAGAACAATGCTGAGTTGAATGCCCTGGCTAAAGCTACTGTGAAAGAACTTGCCTCACTG CACGGCACCAAGTACACATATGGCCCGGGAGCTACAACAATCTATCCTGCTGCTGGGGGC TCTGACGACTGGGCTTATGACCAAGGAATCAGATATTCCTTCACCTTTGAACTTCGAGAT ACAGGCAGATATGGCTTTCTCCTTCCAGAATCCCAGATCCGGGCTACCTGCGAGGAGACC TTCCTGGCAATCAAGTATGTTGCCAGCTACGTCCTGGAACACCTGTACTAG PF00246 Peptidase_M14 PF02244 Propep_M14 function peptidase activity function exopeptidase activity function carboxypeptidase activity function metallocarboxypeptidase activity function catalytic activity function carboxypeptidase A activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Oxanes Isoxazolines 1,2-Diols Secondary Alcohols Oxime Ethers Polyamines Primary Alcohols Ethers isoxazoline secondary alcohol 1,2-diol oxime ether polyol ether primary alcohol polyamine amine alcohol organonitrogen compound logP -0.7 ALOGPS logS -1.5 ALOGPS Water Solubility 9.04e+00 g/l ALOGPS logP -0.32 ChemAxon IUPAC Name (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol ChemAxon Traditional IUPAC Name (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol ChemAxon Molecular Weight 295.2879 ChemAxon Monoisotopic Weight 295.105587281 ChemAxon SMILES [H][C@]1(CO)O[C@@]2(CC(=NO2)C2=CC=CC=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O ChemAxon Molecular Formula C14H17NO6 ChemAxon InChI InChI=1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1 ChemAxon InChIKey InChIKey=YLTDNVVQKRHCJP-RKQHYHRCSA-N ChemAxon Polar Surface Area (PSA) 111.74 ChemAxon Refractivity 70.67 ChemAxon Polarizability 29.48 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.05 ChemAxon pKa (strongest basic) 3.43 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 44263483 PubChem Substance 99444622 ChemSpider 24648469 PDB M08 BE0000916 Glycogen phosphorylase, muscle form Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glycogen phosphorylase, muscle form Carbohydrate transport and metabolism Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties PYGM 11q12-q13.2 None 7.03 97093.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9726 GenAtlas PYGM GeneCards PYGM GenBank Gene Database M32598 GenBank Protein Database 190784 UniProtKB P11217 UniProt Accession PYGM_HUMAN EC 2.4.1.1 Myophosphorylase >Glycogen phosphorylase, muscle form MSRPLSDQEKRKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTV RDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDM EELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKISGGWQMEEA DDWLRYGNPWEKARPEFTLPVHFYGHVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVN TMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFV VAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRILVDLERM DWDKAWDVTVRTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFP GDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKF QNKTNGITPRRWLVLCNPGLAEVIAERIGEDFISDLDQLRKLLSFVDDEAFIRDVAKVKQ ENKLKFAAYLEREYKVHINPNSLFDIQVKRIHEYKRQLLNCLHVITLYNRIKREPNKFFV PRTVMIGGKAAPGYHMAKMIIRLVTAIGDVVNHDPAVGDRLRVIFLENYRVSLAEKVIPA ADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVD KLDQRGYNAQEYYDRIPELRQVIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYED YIKCQEKVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDE AI >2529 bp ATGTCCCGGCCCCTGTCAGACCAAGAGAAAAGAAAGCAAATCAGTGTGCGTGGCCTGGCC GGCGTGGAGAACGTGACTGAGCTGAAAAAGAACTTCAACCGGCACCTGCATTTCACACTC GTAAAGGACCGCAATGTGGCCACCCCACGAGACTACTACTTTGCTCTGGCCCATACCGTG CGCGACCACCTCGTGGGGCGGTGGATCCGCACGCAGCAGCACTACTATGAGAAGGACCCC AAGAGGATCTACTACCTGTCTTTAGAGTTCTATATGGGACGGACGCTACAGAACACCATG GTGAACCTGGCCTTAGAGAATGCCTGTGACGAGGCCACCTACCAGCTGGGCCTGGACATG GAGGAGCTGGAGGAAATTGAGGAGGATGCGGGGCTGGGCAACGGGGGCCTGGGCCGGCTG GCAGCCTGCTTTCTTGACTCCATGGCAACACTGGGCCTGGCTGCCTATGGCTACGGGATT CGCTATGAGTTTGGGATTTTTAACCAGAAGATCTCCGGGGGCTGGCAGATGGAGGAGGCC GATGACTGGCTTCGCTACGGCAACCCCTGGGAGAAGGCCCGGCCCGAGTTCACGCTACCT GTGCACTTCTACGGCCATGTGGAGCACACCAGCCAGGGTGCCAAGTGGGTGGACACACAG GTGGTACTGGCCATGCCCTACGATACCCCGGTGCCTGGCTATCGCAACAATGTTGTCAAC ACCATGCGCCTCTGGTCTGCCAAGGCTCCCAATGACTTCAACCTCAAGGACTTCAATGTC GGTGGCTACATCCAGGCTGTGTTGGACCGAAACCTGGCGGAGAACATCTCTCGTGTCCTG TACCCCAATGATAATTTCTTCGAAGGGAAGGAGCTGCGGCTGAAGCAGGAGTATTTCGTG GTGGCTGCCACCCTCCAGGACATCATCCGTCGCTTCAAGTCTTCCAAGTTCGGCTGCCGT GATCCCGTGCGCACGAACTTCGATGCCTTCCCAGATAAGGTGGCCATCCAGCTCAATGAC ACCCACCCCTCCCTGGCCATCCCCGAGCTGATGAGGATCCTGGTGGACCTGGAACGGATG GACTGGGACAAGGCGTGGGATGTGACAGTGAGGACCTGTGCCTACACCAACCACACGGTG CTGCCCGAGGCCCTGGAGCGCTGGCCGGTGCACCTCTTGGAGACGCTGCTGCCGCGGCAC CTCCAGATCATCTACGAGATCAACCAGCGCTTCCTCAACCGGGTGGCGGCCGCATTCCCA GGGGACGTAGACCGGCTGCGGCGCATGTCGCTGGTGGAGGAGGGCGCAGTGAAGCGCATC AACATGGCACACCTGTGCATCGCGGGGTCGCACGCCGTCAACGGTGTGGCCCGCATCCAC TCGGAGATCCTCAAGAAGACCATCTTCAAAGACTTCTATGAGCTGGAGCCTCATAAGTTC CAGAATAAGACCAACGGCATCACCCCTCGGCGCTGGCTGGTTCTGTGTAACCCCGGGCTG GCAGAGGTCATTGCTGAGCGCATCGGGGAGGACTTCATCTCTGACCTGGACCAGCTGCGC AAACTGCTCTCCTTTGTGGATGATGAAGCTTTCATTCGGGATGTGGCCAAAGTGAAGCAG GAAAACAAGTTGAAGTTTGCTGCCTACCTAGAGAGGGAATACAAAGTCCACATCAACCCC AACTCACTCTTCGACATCCAGGTGAAGCGGATTCACGAATATAAACGACAGCTCCTCAAC TGCCTCCATGTCATCACCCTGTACAACCGCATCAAGAGGGAGCCCAATAAGTTTTTTGTG CCTCGGACTGTGATGATTGGAGGGAAGGCTGCACCTGGGTACCACATGGCCAAGATGATC ATCAGACTCGTCACAGCCATCGGGGATGTGGTCAACCATGACCCGGCAGTGGGTGACCGC CTCCGTGTCATCTTCCTGGAGAACTACCGAGTCTCACTGGCCGAGAAAGTGATCCCAGCT GCAGACCTCTCTGAGCAGATCTCCACTGCGGGCACTGAAGCCTCAGGCACCGGCAACATG AAGTTCATGCTCAACGGGGCTCTGACCATTGGCACCATGGACGGGGCCAATGTGGAGATG GCAGAAGAGGCGGGAGAGGAAAACTTCTTCATCTTTGGCATGCGGGTGGAGGATGTGGAT AAGCTTGACCAAAGAGGGTACAATGCCCAGGAGTACTACGATCGCATTCCTGAGCTTCGG CAGGTCATTGAGCAGCTGAGCAGTGGCTTCTTCTCCCCCAAACAACCCGACCTGTTCAAG GACATTGTCAATATGCTCATGCACCATGACCGGTTTAAAGTCTTCGCAGATTATGAAGAC TACATTAAATGCCAGGAGAAAGTCAGCGCCTGGTACAAGAACCCAAGAGAGTGGACGCGG ATGGTGATCCGGAACATAGCCACTTCTGGCAAGTTCTCCAGTGACCGCACCATTGCCCAG TATGCCCGGGAGATCTGGGGTGTGGAGCCTTCCCGCCAGCGCCTGCCAGCCCCGGATGAG GCCATCTGA PF00343 Phosphorylase function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function phosphorylase activity function binding function catalytic activity function vitamin binding function pyridoxal phosphate binding function transferase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism "
drug:(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one	" experimental This compound belongs to the benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-member ring with four carbon atoms, one nitrogen atom and one sulfur atom). Benzothiazoles Organic Compounds Heterocyclic Compounds Benzothiazoles Benzene and Substituted Derivatives Pyrrolines Sulfonic Acids and Derivatives Tertiary Carboxylic Acid Amides Tertiary Amines Enols Carboxylic Acids Polyamines benzene sulfonic acid derivative tertiary carboxylic acid amide pyrroline tertiary amine carboxamide group carboxylic acid derivative enol polyamine carboxylic acid amine organonitrogen compound logP 1.85 ALOGPS logS -4.1 ALOGPS Water Solubility 2.89e-02 g/l ALOGPS logP 2.68 ChemAxon IUPAC Name 3-[(5S)-1-benzyl-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1$l^{6},2-benzothiazole-1,1-dione ChemAxon Traditional IUPAC Name 3-[(5S)-1-benzyl-4-hydroxy-5-isopropyl-2-oxo-5H-pyrrol-3-yl]-1$l^{6},2-benzothiazole-1,1-dione ChemAxon Molecular Weight 396.459 ChemAxon Monoisotopic Weight 396.114377828 ChemAxon SMILES [H][C@@]1(C(C)C)N(CC2=CC=CC=C2)C(=O)C(=C1O)C1=NS(=O)(=O)C2=C1C=CC=C2 ChemAxon Molecular Formula C21H20N2O4S ChemAxon InChI InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1 ChemAxon InChIKey InChIKey=XKOAFAIRGVAHRA-IBGZPJMESA-N ChemAxon Polar Surface Area (PSA) 87.04 ChemAxon Refractivity 107.02 ChemAxon Polarizability 40.9 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 6.08 ChemAxon pKa (strongest basic) 0.095 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937070 PubChem Substance 99443885 ChemSpider 23329100 PDB B34 BE0001478 Genome polyprotein HCV # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Genome polyprotein Involved in structural molecule activity NS5B is a RNA-dependent RNA polymerase that plays an essential role in the virus replication Core protein p21:Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass membrane protein 169-189 359-379 726-746 758-778 783-803 814-834 882-902 929-949 1658-1678 1806-1826 1829-1849 1851-1871 1882-1902 2990-3010 8.14 327196.0 HCV GenBank Gene Database M58335 GenBank Protein Database 329771 UniProtKB P26663 UniProt Accession POLG_HCVBK Capsid protein C Core protein p19 EC 2.7.7.48 EC 3.4.21.98 EC 3.4.22.- EC 3.6.1.- EC 3.6.1.15 Envelope glycoprotein E1 Envelope glycoprotein E2 Genome polyprotein [Contains: Core protein p21 gp32 gp35 gp68 gp70 Hepacivirin Non-structural protein 4A Non-structural protein 4B Non-structural protein 5A NS1 NS3P NS4A NS4B NS5A NS5B p21 p23 p27 p56 p68] p7 p70 p8 Protease NS2-3 RNA-directed RNA polymerase Serine protease/NTPase/helicase NS3 >Genome polyprotein [Contains: Core protein p21 MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRAPRKTSERSQPRG RRQPIPKARRPEGRTWAQPGYPWPLYGNEGLGWAGWLLSPRGSRPSWGPTDPRRRSRNLG KVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLA LLSCLTTPASAYEVHNVSGIYHVTNDCSNASIVYEAADLIMHTPGCVPCVREGNSSRCWV ALTPTLAARNVTIPTTTIRRHVDLLVGAAAFCSAMYVGDLCGSVFLVSQLFTFSPRRHVT LQDCNCSIYPGHVSGHRMAWDMMMNWSPTTALVVSQLLRIPQAVVDMVAGAHWGVLAGLA YYSMAGNWAKVLIVMLLFAGVDGDTHVTGGAQAKTTNRLVSMFASGPSQKIQLINTNGSW HINRTALNCNDSLQTGFLAALFYTHSFNSSGCPERMAQCRTIDKFDQGWGPITYAESSRS DQRPYCWHYPPPQCTIVPASEVCGPVYCFTPSPVVVGTTDRFGVPTYRWGENETDVLLLN NTRPPQGNWFGCTWMNSTGFTKTCGGPPCNIGGVGNNTLTCPTDCFRKHPEATYTKCGSG PWLTPRCMVDYPYRLWHYPCTVNFTIFKVRMYVGGVEHRLNAACNWTRGERCDLEDRDRP ELSPLLLSTTEWQVLPCSFTTLPALSTGLIHLHQNIVDVQYLYGIGSAVVSFAIKWEYVL LLFLLLADARVCACLWMMLLIAQAEAALENLVVLNSASVAGAHGILSFLVFFCAAWYIKG RLVPGATYALYGVWPLLLLLLALPPRAYAMDREMAASCGGAVFVGLVLLTLSPYYKVFLA RLIWWLQYFTTRAEADLHVWIPPLNARGGRDAIILLMCAVHPELIFDITKLLIAILGPLM VLQAGITRVPYFVRAQGLIHACMLVRKVAGGHYVQMAFMKLGALTGTYIYNHLTPLRDWP RAGLRDLAVAVEPVVFSDMETKIITWGADTAACGDIILGLPVSARRGKEILLGPADSLEG RGLRLLAPITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWT VYHGAGSKTLAAPKGPITQMYTNVDQDLVGWPKPPGARSLTPCTCGSSDLYLVTRHADVI PVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPFGHAVGIFRAAVCTRGVAKAVDFVPVES METTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAA TLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHS TDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAI PIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDAL MTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYR FVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWES VFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHG PTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTSTWVLVGGVLAALAAYCLTTGSV VIVGRIILSGRPAIVPDRELLYQEFDEMEECASHLPYIEQGMQLAEQFKQKALGLLQTAT KQAEAAAPVVESKWRALETFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTASITSP LTTQSTLLFNILGGWVAAQLAPPSAASAFVGAGIAGAAVGSIGLGKVLVDILAGYGAGVA GALVAFKVMSGEMPSTEDLVNLLPAILSPGALVVGVVCAAILRRHVGPGEGAVQWMNRLI AFASRGNHVSPTHYVPESDAAARVTQILSSLTITQLLKRLHQWINEDCSTPCSGSWLRDV WDWICTVLTDFKTWLQSKLLPQLPGVPFFSCQRGYKGVWRGDGIMQTTCPCGAQITGHVK NGSMRIVGPKTCSNTWHGTFPINAYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFH YVTGMTTDNVKCPCQVPAPEFFSEVDGVRLHRYAPACRPLLREEVTFQVGLNQYLVGSQL PCEPEPDVAVLTSMLTDPSHITAETAKRRLARGSPPSLASSSASQLSAPSLKATCTTHHV SPDADLIEANLLWRQEMGGNITRVESENKVVVLDSFDPLRAEEDEREVSVPAEILRKSKK FPAAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPIKAPPIPPPRRKRTVVLTESSV SSALAELATKTFGSSESSAVDSGTATALPDQASDDGDKGSDVESYSSMPPLEGEPGDPDL SDGSWSTVSEEASEDVVCCSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATT SRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKF GYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIV FPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDT RCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRA SGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTE AMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETAR HTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQ IIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATC GKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYHSLSRARPRWFMLCLLLLSV GVGIYLLPNR >9033 bp ATGAGCACGAATCCTAAACCTCAAAGAAAAACCAAACGTAACACCAACCGCCGCCCACAG GACGTCAAGTTCCCGGGCGGTGGTCAGATCGTTGGTGGAGTTTACCTGTTGCCGCGCAGG GGCCCCAGGTTGGGTGTGCGCGCGCCCAGGAAGACTTCCGAGCGGTCGCAACCTCGTGGA AGGCGACAACCTATCCCCAAGGCTCGCCGGCCCGAGGGCAGGACCTGGGCTCAGCCCGGG TACCCTTGGCCTCTCTATGGCAATGAGGGCTTAGGGTGGGCAGGATGGCTCCTGTCACCC CGCGGCTCCCGGCCTAGTTGGGGCCCCACGGACCCCCGGCGTAGGTCGCGTAATTTGGGT AAGGTCATCGATACCCTCACATGCGGCTTCGCCGATCTCATGGGGTACATTCCGCTCGTC GGCGCCCCCCTGGGGGGCGCTGCCAGGGCCCTGGCACATGGTGTCCGGGTTCTGGAGGAC GGCGTGAACTATGCAACAGGGAATCTGCCCGGTTGCTCTTTTTCTATCTTCCTCTTGGCT CTGCTGTCCTGCCTGACCACCCCAGCTTCCGCTTACGAAGTGCACAACGTGTCCGGGATA TATCATGTCACGAACGACTGCTCCAACGCAAGCATTGTGTATGAGGCAGCGGACTTGATC ATGCATACTCCTGGGTGCGTGCCCTGCGTTCGGGAAGGCAACTCCTCCCGCTGCTGGGTA GCGCTCACTCCCACGCTCGCAGCCAGGAACGTCACCATCCCCACCACGACGATACGACGC CACGTCGATCTGCTCGTTGGGGCGGCTGCTTTCTGTTCCGCTATGTACGTGGGGGACCTC TGCGGATCTGTTTTCCTCGTCTCTCAGCTGTTCACCTTCTCGCCTCGCCGGCATGTGACA TTACAGGACTGTAACTGCTCAATTTATCCCGGCCATGTGTCGGGTCACCGTATGGCTTGG GACATGATGATGAACTGGTCGCCCACAACAGCCCTAGTGGTGTCGCAGTTACTCCGGATC CCACAAGCCGTCGTGGACATGGTGGCGGGGGCCCACTGGGGAGTCCTGGCGGGCCTTGCC TACTATTCCATGGCGGGGAACTGGGCTAAGGTTCTGATTGTGATGCTACTTTTTGCTGGC GTTGACGGGGATACCCACGTGACAGGGGGGGCGCAAGCCAAAACCACCAACAGGCTCGTG TCCATGTTCGCAAGTGGGCCGTCTCAGAAAATCCAGCTTATAAACACCAATGGGAGTTGG CACATCAACAGGACTGCCCTGAACTGCAATGACTCTCTCCAGACTGGGTTTCTTGCCGCG CTGTTCTACACACATAGTTTCAACTCGTCCGGGTGCCCAGAGCGCATGGCCCAGTGCCGC ACCATTGACAAGTTCGACCAGGGATGGGGTCCCATTACTTATGCTGAGTCTAGCAGATCA GACCAGAGGCCATATTGCTGGCACTACCCACCTCCACAATGTACCATCGTACCTGCGTCG GAGGTGTGCGGCCCAGTGTACTGCTTCACCCCAAGCCCTGTCGTCGTGGGGACGACCGAT CGTTTCGGTGTCCCTACGTATAGATGGGGGGAGAACGAGACTGACGTGCTGCTGCTCAAC AACACGCGGCCGCCGCAAGGCAACTGGTTCGGCTGCACATGGATGAATAGCACCGGGTTC ACCAAGACATGTGGGGGGCCCCCGTGTAACATCGGGGGGGTCGGCAACAACACCCTGACC TGCCCCACGGACTGCTTCCGGAAGCACCCCGAGGCTACCTACACAAAATGTGGTTCGGGG CCTTGGCTGACACCTAGGTGCATGGTTGACTATCCATACAGGCTCTGGCATTACCCCTGC ACTGTTAACTTTACCATCTTCAAGGTTAGGATGTATGTGGGGGGGGTGGAGCACAGGCTC AATGCTGCATGCAATTGGACCCGAGGAGAGCGTTGTGACTTGGAGGACAGGGATAGGCCG GAGCTCAGCCCGCTGCTGCTGTCTACAACAGAGTGGCAGGTACTGCCCTGTTCCTTCACC ACCCTACCAGCTCTGTCCACTGGCTTGATTCACCTCCATCAGAACATCGTGGACGTGCAA TACCTATACGGTATAGGGTCAGCGGTTGTCTCCTTTGCAATCAAATGGGAGTATGTCCTG TTGCTTTTCCTTCTCCTAGCGGACGCACGTGTCTGTGCCTGCTTGTGGATGATGCTGCTG ATAGCCCAGGCCGAGGCCGCCTTGGAGAACCTGGTGGTCCTCAATTCGGCGTCTGTGGCC GGCGCACATGGCATCCTCTCCTTCCTTGTGTTCTTCTGTGCCGCCTGGTACATCAAAGGC AGGCTGGTCCCTGGGGCGACATATGCTCTTTATGGCGTGTGGCCGCTGCTCCTGCTCTTG CTGGCATTACCACCGCGAGCTTACGCCATGGACCGGGAGATGGCTGCATCGTGCGGAGGC GCGGTTTTTGTGGGTCTGGTACTCCTGACTTTGTCACCATACTACAAGGTGTTCCTCGCT AGGCTCATATGGTGGTTACAATATTTTACCACCAGAGCCGAGGCGGACTTACATGTGTGG ATCCCCCCCCTCAACGCTCGGGGAGGCCGCGATGCCATCATCCTCCTCATGTGCGCAGTC CATCCAGAGCTAATCTTTGACATCACCAAACTTCTAATTGCCATACTCGGTCCGCTCATG GTGCTCCAAGCTGGCATAACCAGAGTGCCGTACTTCGTGCGCGCTCAAGGGCTCATTCAT GCATGCATGTTAGTGCGGAAGGTCGCTGGGGGTCATTATGTCCAAATGGCCTTCATGAAG CTGGGCGCGCTGACAGGCACGTACATTTACAACCATCTTACCCCGCTACGGGATTGGCCA CGCGCGGGCCTACGAGACCTTGCGGTGGCAGTGGAGCCCGTCGTCTTCTCCGACATGGAG ACCAAGATCATCACCTGGGGAGCAGACACCGCGGCGTGTGGGGACATCATCTTGGGTCTG CCCGTCTCCGCCCGAAGGGGAAAGGAGATACTCCTGGGCCCGGCCGATAGTCTTGAAGGG CGGGGGTTGCGACTCCTCGCGCCCATCACGGCCTACTCCCAACAGACGCGGGGCCTACTT GGTTGCATCATCACTAGCCTTACAGGCCGGGACAAGAACCAGGTCGAGGGAGAGGTTCAG GTGGTTTCCACCGCAACACAATCCTTCCTGGCGACCTGCGTCAACGGCGTGTGTTGGACC GTTTACCATGGTGCTGGCTCAAAGACCTTAGCCGCGCCAAAGGGGCCAATCACCCAGATG TACACTAATGTGGACCAGGACCTCGTCGGCTGGCCCAAGCCCCCCGGGGCGCGTTCCTTG ACACCATGCACCTGTGGCAGCTCAGACCTTTACTTGGTCACGAGACATGCTGACGTCATT CCGGTGCGCCGGCGGGGCGACAGTAGGGGGAGCCTGCTCTCCCCCAGGCCTGTCTCCTAC TTGAAGGGCTCTTCGGGTGGTCCACTGCTCTGCCCCTTCGGGCACGCTGTGGGCATCTTC CGGGCTGCCGTATGCACCCGGGGGGTTGCGAAGGCGGTGGACTTTGTGCCCGTAGAGTCC ATGGAAACTACTATGCGGTCTCCGGTCTTCACGGACAACTCATCCCCCCCGGCCGTACCG CAGTCATTTCAAGTGGCCCACCTACACGCTCCCACTGGCAGCGGCAAGAGTACTAAAGTG CCGGCTGCATATGCAGCCCAAGGGTACAAGGTGCTCGTCCTCAATCCGTCCGTTGCCGCT ACCTTAGGGTTTGGGGCGTATATGTCTAAGGCACACGGTATTGACCCCAACATCAGAACT GGGGTAAGGACCATTACCACAGGCGCCCCCGTCACATACTCTACCTATGGCAAGTTTCTT GCCGATGGTGGTTGCTCTGGGGGCGCTTATGACATCATAATATGTGATGAGTGCCATTCA ACTGACTCGACTACAATCTTGGGCATCGGCACAGTCCTGGACCAAGCGGAGACGGCTGGA GCGCGGCTTGTCGTGCTCGCCACCGCTACGCCTCCGGGATCGGTCACCGTGCCACACCCA AACATCGAGGAGGTGGCCCTGTCTAATACTGGAGAGATCCCCTTCTATGGCAAAGCCATC CCCATTGAAGCCATCAGGGGGGGAAGGCATCTCATTTTCTGTCATTCCAAGAAGAAGTGC GACGAGCTCGCCGCAAAGCTGTCAGGCCTCGGAATCAACGCTGTGGCGTATTACCGGGGG CTCGATGTGTCCGTCATACCAACTATCGGAGACGTCGTTGTCGTGGCAACAGACGCTCTG ATGACGGGCTATACGGGCGACTTTGACTCAGTGATCGACTGTAACACATGTGTCACCCAG ACAGTCGACTTCAGCTTGGATCCCACCTTCACCATTGAGACGACGACCGTGCCTCAAGAC GCAGTGTCGCGCTCGCAGCGGCGGGGTAGGACTGGCAGGGGTAGGAGAGGCATCTACAGG TTTGTGACTCCGGGAGAACGGCCCTCGGGCATGTTCGATTCCTCGGTCCTGTGTGAGTGC TATGACGCGGGCTGTGCTTGGTACGAGCTCACCCCGGCCGAGACCTCGGTTAGGTTGCGG GCCTACCTGAACACACCAGGGTTGCCCGTTTGCCAGGACCACCTGGAGTTCTGGGAGAGT GTCTTCACAGGCCTCACCCATATAGATGCACACTTCTTGTCCCAGACCAAGCAGGCAGGA GACAACTTCCCCTACCTGGTAGCATACCAAGCCACGGTGTGCGCCAGGGCTCAGGCCCCA CCTCCATCATGGGATCAAATGTGGAAGTGTCTCATACGGCTGAAACCTACGCTGCACGGG CCAACACCCTTGCTGTACAGGCTGGGAGCCGTCCAGAATGAGGTCACCCTCACCCACCCC ATAACCAAATACATCATGGCATGCATGTCGGCTGACCTGGAGGTCGTCACTAGCACCTGG GTGCTGGTGGGCGGAGTCCTTGCAGCTCTGGCCGCGTATTGCCTGACAACAGGCAGTGTG GTCATTGTGGGTAGGATTATCTTGTCCGGGAGGCCGGCCATTGTTCCCGACAGGGAGCTT CTCTACCAGGAGTTCGATGAAATGGAAGAGTGCGCCTCGCACCTCCCTTACATCGAGCAG GGAATGCAGCTCGCCGAGCAATTCAAGCAGAAAGCGCTCGGGTTACTGCAAACAGCCACC AAACAAGCGGAGGCTGCTGCTCCCGTGGTGGAGTCCAAGTGGCGAGCCCTTGAGACATTC TGGGCGAAGCACATGTGGAATTTCATCAGCGGGATACAGTACTTAGCAGGCTTATCCACT CTGCCTGGGAACCCCGCAATAGCATCATTGATGGCATTCACAGCCTCTATCACCAGCCCG CTCACCACCCAAAGTACCCTCCTGTTTAACATCTTGGGGGGGTGGGTGGCTGCCCAACTC GCCCCCCCCAGCGCCGCTTCGGCTTTCGTGGGCGCCGGCATCGCCGGTGCGGCTGTTGGC AGCATAGGCCTTGGGAAGGTGCTTGTGGACATTCTGGCGGGTTATGGAGCAGGAGTGGCC GGCGCGCTCGTGGCCTTTAAGGTCATGAGCGGCGAGATGCCCTCCACCGAGGACCTGGTC AATCTACTTCCTGCCATCCTCTCTCCTGGCGCCCTGGTCGTCGGGGTCGTGTGTGCAGCA ATACTGCGTCGACACGTGGGTCCGGGAGAGGGGGCTGTGCAGTGGATGAACCGGCTGATA GCGTTCGCCTCGCGGGGTAATCATGTTTCCCCCACGCACTATGTGCCTGAGAGCGACGCC GCAGCGCGTGTTACTCAGATCCTCTCCAGCCTTACCATCACTCAGCTGCTGAAAAGGCTC CACCAGTGGATTAATGAAGACTGCTCCACACCGTGTTCCGGCTCGTGGCTAAGGGATGTT TGGGACTGGATATGCACGGTGTTGACTGACTTCAAGACCTGGCTCCAGTCCAAGCTCCTG CCGCAGCTACCTGGAGTCCCTTTTTTCTCGTGCCAACGCGGGTACAAGGGAGTCTGGCGG GGAGACGGCATCATGCAAACCACCTGCCCATGTGGAGCACAGATCACCGGACATGTCAAA AACGGTTCCATGAGGATCGTCGGGCCTAAGACCTGCAGCAACACGTGGCATGGAACATTC CCCATCAACGCATACACCACGGGCCCCTGCACACCCTCTCCAGCGCCAAACTATTCTAGG GCGCTGTGGCGGGTGGCCGCTGAGGAGTACGTGGAGGTCACGCGGGTGGGGGATTTCCAC TACGTGACGGGCATGACCACTGACAACGTAAAGTGCCCATGCCAGGTTCCGGCTCCTGAA TTCTTCTCGGAGGTGGACGGAGTGCGGTTGCACAGGTACGCTCCGGCGTGCAGGCCTCTC CTACGGGAGGAGGTTACATTCCAGGTCGGGCTCAACCAATACCTGGTTGGGTCACAGCTA CCATGCGAGCCCGAACCGGATGTAGCAGTGCTCACTTCCATGCTCACCGACCCCTCCCAC ATCACAGCAGAAACGGCTAAGCGTAGGTTGGCCAGGGGGTCTCCCCCCTCCTTGGCCAGC TCTTCAGCTAGCCAGTTGTCTGCGCCTTCCTTGAAGGCGACATGCACTACCCACCATGTC TCTCCGGACGCTGACCTCATCGAGGCCAACCTCCTGTGGCGGCAGGAGATGGGCGGGAAC ATCACCCGCGTGGAGTCGGAGAACAAGGTGGTAGTCCTGGACTCTTTCGACCCGCTTCGA GCGGAGGAGGATGAGAGGGAAGTATCCGTTCCGGCGGAGATCCTGCGGAAATCCAAGAAG TTCCCCGCAGCGATGCCCATCTGGGCGCGCCCGGATTACAACCCTCCACTGTTAGAGTCC TGGAAGGACCCGGACTACGTCCCTCCGGTGGTGCACGGGTGCCCGTTGCCACCTATCAAG GCCCCTCCAATACCACCTCCACGGAGAAAGAGGACGGTTGTCCTAACAGAGTCCTCCGTG TCTTCTGCCTTAGCGGAGCTCGCTACTAAGACCTTCGGCAGCTCCGAATCATCGGCCGTC GACAGCGGCACGGCGACCGCCCTTCCTGACCAGGCCTCCGACGACGGTGACAAAGGATCC GACGTTGAGTCGTACTCCTCCATGCCCCCCCTTGAGGGGGAACCGGGGGACCCCGATCTC AGTGACGGGTCTTGGTCTACCGTGAGCGAGGAAGCTAGTGAGGATGTCGTCTGCTGCTCA ATGTCCTACACATGGACAGGCGCCTTGATCACGCCATGCGCTGCGGAGGAAAGCAAGCTG CCCATCAACGCGTTGAGCAACTCTTTGCTGCGCCACCATAACATGGTTTATGCCACAACA TCTCGCAGCGCAGGCCTGCGGCAGAAGAAGGTCACCTTTGACAGACTGCAAGTCCTGGAC GACCACTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCTAAA CTCCTATCCGTAGAGGAAGCCTGCAAGCTGACGCCCCCACATTCGGCCAAATCCAAGTTT GGCTATGGGGCAAAGGACGTCCGGAACCTATCCAGCAAGGCCGTTAACCACATCCACTCC GTGTGGAAGGACTTGCTGGAAGACACTGTGACACCAATTGACACCACCATCATGGCAAAA AATGAGGTTTTCTGTGTCCAACCAGAGAAAGGAGGCCGTAAGCCAGCCCGCCTTATCGTA TTCCCAGATCTGGGAGTCCGTGTATGCGAGAAGATGGCCCTCTATGATGTGGTCTCCACC CTTCCTCAGGTCGTGATGGGCTCCTCATACGGATTCCAGTACTCTCCTGGGCAGCGAGTC GAGTTCCTGGTGAATACCTGGAAATCAAAGAAAAACCCCATGGGCTTTTCATATGACACT CGCTGTTTCGACTCAACGGTCACCGAGAACGACATCCGTGTTGAGGAGTCAATTTACCAA TGTTGTGACTTGGCCCCCGAAGCCAGACAGGCCATAAAATCGCTCACAGAGCGGCTTTAT ATCGGGGGTCCTCTGACTAATTCAAAAGGGCAGAACTGCGGTTATCGCCGGTGCCGCGCG AGCGGCGTGCTGACGACTAGCTGCGGTAACACCCTCACATGTTACTTGAAGGCCTCTGCA GCCTGTCGAGCTGCGAAGCTCCAGGACTGCACGATGCTCGTGAACGGAGACGACCTCGTC GTTATCTGTGAAAGCGCGGGAACCCAAGAGGACGCGGCGAGCCTACGAGTCTTCACGGAG GCTATGACTAGGTACTCCGCCCCCCCCGGGGACCCGCCCCAACCAGAATACGACTTGGAG CTGATAACATCATGTTCCTCCAATGTGTCGGTCGCCCACGATGCATCAGGCAAAAGGGTG TACTACCTCACCCGTGATCCCACCACCCCCCTAGCACGGGCTGCGTGGGAGACAGCTAGA CACACTCCAGTTAACTCCTGGCTAGGCAACATTATTATGTATGCGCCCACTTTGTGGGCA AGGATGATTCTGATGACTCACTTCTTCTCCATCCTTCTAGCGCAGGAGCAACTTGAAAAA GCCCTGGACTGCCAGATCTACGGGGCCTGTTACTCCATTGAGCCACTTGACCTACCTCAG ATCATTGAACGACTCCATGGCCTTAGCGCATTTTCACTCCATAGTTACTCTCCAGGTGAG ATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCACCCTTGCGAGTCTGGAGA CATCGGGCCAGGAGCGTCCGCGCTAGGCTACTGTCCCAGGGAGGGAGGGCCGCCACTTGT GGCAAATACCTCTTCAACTGGGCAGTAAAAACCAAACTTAAACTCACTCCAATCCCGGCT GCGTCCCGGCTGGACTTGTCCGGCTGGTTCGTTGCTGGTTACAGCGGGGGAGACATATAT CACAGCCTGTCTCGTGCCCGACCCCGTTGGTTCATGCTGTGCCTACTCCTACTTTCTGTA GGGGTAGGCATCTACCTGCTCCCCAACCGATGA PF01543 HCV_capsid PF01542 HCV_core PF01539 HCV_env PF01560 HCV_NS1 PF01538 HCV_NS2 PF01006 HCV_NS4a PF01001 HCV_NS4b PF01506 HCV_NS5a PF08300 HCV_NS5a_1a PF08301 HCV_NS5a_1b PF02907 Peptidase_S29 PF00998 RdRP_3 component viral capsid component virion component viral envelope function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity function hydrolase activity function nucleotide binding function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function transferase activity function nucleotidyltransferase activity function binding function ATP binding function transferase activity, transferring phosphorus-containing groups function serine-type peptidase activity process interaction with host process virus-host interaction process metabolism process viral life cycle process transformation of host cell by virus process cellular metabolism process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process interaction between organisms process interspecies interaction between organisms process transcription process physiological process process symbiosis, encompassing mutualism through parasitism "
drug:(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one	" experimental This compound belongs to the thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. Thiazolines Organic Compounds Heterocyclic Compounds Azolines Thiazolines Polyamines Carboxylic Acid Amides carboxamide group carboxylic acid derivative polyamine amine organonitrogen compound logP 4.63 ALOGPS logS -4 ALOGPS Water Solubility 2.72e-02 g/l ALOGPS logP 4.27 ChemAxon IUPAC Name (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one ChemAxon Traditional IUPAC Name (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4-one ChemAxon Molecular Weight 282.445 ChemAxon Monoisotopic Weight 282.176584154 ChemAxon SMILES CCC[C@]1(C)SC(NC2CCCCCCC2)=NC1=O ChemAxon Molecular Formula C15H26N2OS ChemAxon InChI InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1 ChemAxon InChIKey InChIKey=SBTHYUAUBLEDJY-HNNXBMFYSA-N ChemAxon Polar Surface Area (PSA) 41.46 ChemAxon Refractivity 80.84 ChemAxon Polarizability 32.76 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 0.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24866443 PubChem Substance 99444337 PDB H11 BE0000329 Corticosteroid 11-beta-dehydrogenase isozyme 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Corticosteroid 11-beta-dehydrogenase isozyme 1 Lipid transport and metabolism Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7- ketocholesterol to 7-beta-hydroxycholesterol HSD11B1 1q32-q41 Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass type II membrane protein 7-23 8.77 32270.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5208 GenAtlas HSD11B1 GeneCards HSD11B1 GenBank Gene Database M76665 GenBank Protein Database 179475 UniProtKB P28845 UniProt Accession DHI1_HUMAN 11-beta-HSD1 11-beta-hydroxysteroid dehydrogenase 1 11-DH EC 1.1.1.146 >Corticosteroid 11-beta-dehydrogenase isozyme 1 AFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHV VVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHI TNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVA AYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEEC ALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK >879 bp ATGGCTTTTATGAAAAAATATCTCCTCCCCATTCTGGGGCTCTTCATGGCCTACTACTAC TATTCTGCAAACGAGGAATTCAGACCAGAGATGCTCCAAGGAAAGAAAGTGATTGTCACA GGGGCCAGCAAAGGGATCGGAAGAGAGATGGCTTATCATCTGGCGAAGATGGGAGCCCAT GTGGTGGTGACAGCGAGGTCAAAAGAAACTCTACAGAAGGTGGTATCCCACTGCCTGGAG CTTGGAGCAGCCTCAGCACACTACATTGCTGGCACCATGGAAGACATGACCTTCGCAGAG CAATTTGTTGCCCAAGCAGGAAAGCTCATGGGAGGACTAGACATGCTCATTCTCAACCAC ATCACCAACACTTCTTTGAATCTTTTTCATGATGATATTCACCATGTGCGCAAAAGCATG GAAGTCAACTTCCTCAGTTACGTGGTCCTGACTGTAGCTGCCTTGCCCATGCTGAAGCAG AGCAATGGAAGCATTGTTGTCGTCTCCTCTCTGGCTGGGAAAGTGGCTTATCCAATGGTT GCTGCCTATTCTGCAAGCAAGTTTGCTTTGGATGGGTTCTTCTCCTCCATCAGAAAGGAA TATTCAGTGTCCAGGGTCAATGTATCAATCACTCTCTGTGTTCTTGGCCTCATAGACACA GAAACAGCCATGAAGGCAGTTTCTGGGATAGTCCATATGCAAGCAGCTCCAAAGGAGGAA TGTGCCCTGGAGATCATCAAAGGGGGAGCTCTGCGCCAAGAAGAAGTGTATTATGACAGC TCACTCTGGACCACTCTTCTGATCAGAAATCCATGCAGGAAGATCCTGGAATTTCTCTAC TCAACGAGCTATAATATGGACAGATTCATAAACAAGTAG PF00106 adh_short function catalytic activity function oxidoreductase activity process physiological process process metabolism "
drug:(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one	" experimental This compound belongs to the phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Phenethylamines Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenethylamines Fluorobenzenes Aryl Fluorides Thiazolines Carboxylic Acid Amides Polyamines Organofluorides Alkyl Fluorides fluorobenzene aryl fluoride aryl halide meta-thiazoline carboxamide group carboxylic acid derivative polyamine organohalogen organofluoride amine organonitrogen compound alkyl halide alkyl fluoride logP 3.31 ALOGPS logS -4.4 ALOGPS Water Solubility 1.31e-02 g/l ALOGPS logP 3.5 ChemAxon IUPAC Name (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-4-one ChemAxon Traditional IUPAC Name (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one ChemAxon Molecular Weight 320.306 ChemAxon Monoisotopic Weight 320.060646526 ChemAxon SMILES [H][C@@](C)(NC1=NC(=O)[C@](C)(S1)C(F)(F)F)C1=C(F)C=CC=C1 ChemAxon Molecular Formula C13H12F4N2OS ChemAxon InChI InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1 ChemAxon InChIKey InChIKey=KNHNFKZUNFPPQE-MADCSZMMSA-N ChemAxon Polar Surface Area (PSA) 41.46 ChemAxon Refractivity 71.45 ChemAxon Polarizability 26.8 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) -1.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16105493 PubChem Substance 99443781 ChemSpider 16788070 PDB A21 BE0000329 Corticosteroid 11-beta-dehydrogenase isozyme 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Corticosteroid 11-beta-dehydrogenase isozyme 1 Lipid transport and metabolism Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7- ketocholesterol to 7-beta-hydroxycholesterol HSD11B1 1q32-q41 Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass type II membrane protein 7-23 8.77 32270.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5208 GenAtlas HSD11B1 GeneCards HSD11B1 GenBank Gene Database M76665 GenBank Protein Database 179475 UniProtKB P28845 UniProt Accession DHI1_HUMAN 11-beta-HSD1 11-beta-hydroxysteroid dehydrogenase 1 11-DH EC 1.1.1.146 >Corticosteroid 11-beta-dehydrogenase isozyme 1 AFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHV VVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHI TNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVA AYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEEC ALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK >879 bp ATGGCTTTTATGAAAAAATATCTCCTCCCCATTCTGGGGCTCTTCATGGCCTACTACTAC TATTCTGCAAACGAGGAATTCAGACCAGAGATGCTCCAAGGAAAGAAAGTGATTGTCACA GGGGCCAGCAAAGGGATCGGAAGAGAGATGGCTTATCATCTGGCGAAGATGGGAGCCCAT GTGGTGGTGACAGCGAGGTCAAAAGAAACTCTACAGAAGGTGGTATCCCACTGCCTGGAG CTTGGAGCAGCCTCAGCACACTACATTGCTGGCACCATGGAAGACATGACCTTCGCAGAG CAATTTGTTGCCCAAGCAGGAAAGCTCATGGGAGGACTAGACATGCTCATTCTCAACCAC ATCACCAACACTTCTTTGAATCTTTTTCATGATGATATTCACCATGTGCGCAAAAGCATG GAAGTCAACTTCCTCAGTTACGTGGTCCTGACTGTAGCTGCCTTGCCCATGCTGAAGCAG AGCAATGGAAGCATTGTTGTCGTCTCCTCTCTGGCTGGGAAAGTGGCTTATCCAATGGTT GCTGCCTATTCTGCAAGCAAGTTTGCTTTGGATGGGTTCTTCTCCTCCATCAGAAAGGAA TATTCAGTGTCCAGGGTCAATGTATCAATCACTCTCTGTGTTCTTGGCCTCATAGACACA GAAACAGCCATGAAGGCAGTTTCTGGGATAGTCCATATGCAAGCAGCTCCAAAGGAGGAA TGTGCCCTGGAGATCATCAAAGGGGGAGCTCTGCGCCAAGAAGAAGTGTATTATGACAGC TCACTCTGGACCACTCTTCTGATCAGAAATCCATGCAGGAAGATCCTGGAATTTCTCTAC TCAACGAGCTATAATATGGACAGATTCATAAACAAGTAG PF00106 adh_short function catalytic activity function oxidoreductase activity process physiological process process metabolism "
drug:(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one	" experimental This compound belongs to the phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Phenethylamines Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenethylamines Fluorobenzenes Aryl Fluorides Thiazolines Tertiary Alcohols Polyamines Carboxylic Acid Amides Organofluorides fluorobenzene aryl fluoride aryl halide meta-thiazoline tertiary alcohol carboxamide group polyamine carboxylic acid derivative amine organohalogen organofluoride alcohol organonitrogen compound logP 2.65 ALOGPS logS -3.7 ALOGPS Water Solubility 6.22e-02 g/l ALOGPS logP 2.55 ChemAxon IUPAC Name (5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(2-hydroxypropan-2-yl)-5-methyl-4,5-dihydro-1,3-thiazol-4-one ChemAxon Traditional IUPAC Name (5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazol-4-one ChemAxon Molecular Weight 310.387 ChemAxon Monoisotopic Weight 310.115126757 ChemAxon SMILES [H][C@@](C)(NC1=NC(=O)[C@@](C)(S1)C(C)(C)O)C1=CC=C(F)C=C1 ChemAxon Molecular Formula C15H19FN2O2S ChemAxon InChI InChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1 ChemAxon InChIKey InChIKey=HYVZYASDRIAOPU-BJOHPYRUSA-N ChemAxon Polar Surface Area (PSA) 61.69 ChemAxon Refractivity 81.35 ChemAxon Polarizability 30.87 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.19 ChemAxon pKa (strongest basic) -0.78 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25023710 PubChem Substance 99443488 ChemSpider 24690255 PDB 352 BE0000329 Corticosteroid 11-beta-dehydrogenase isozyme 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Corticosteroid 11-beta-dehydrogenase isozyme 1 Lipid transport and metabolism Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the reaction runs only in one direction, from 7- ketocholesterol to 7-beta-hydroxycholesterol HSD11B1 1q32-q41 Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass type II membrane protein 7-23 8.77 32270.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5208 GenAtlas HSD11B1 GeneCards HSD11B1 GenBank Gene Database M76665 GenBank Protein Database 179475 UniProtKB P28845 UniProt Accession DHI1_HUMAN 11-beta-HSD1 11-beta-hydroxysteroid dehydrogenase 1 11-DH EC 1.1.1.146 >Corticosteroid 11-beta-dehydrogenase isozyme 1 AFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHV VVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHI TNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVA AYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEEC ALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK >879 bp ATGGCTTTTATGAAAAAATATCTCCTCCCCATTCTGGGGCTCTTCATGGCCTACTACTAC TATTCTGCAAACGAGGAATTCAGACCAGAGATGCTCCAAGGAAAGAAAGTGATTGTCACA GGGGCCAGCAAAGGGATCGGAAGAGAGATGGCTTATCATCTGGCGAAGATGGGAGCCCAT GTGGTGGTGACAGCGAGGTCAAAAGAAACTCTACAGAAGGTGGTATCCCACTGCCTGGAG CTTGGAGCAGCCTCAGCACACTACATTGCTGGCACCATGGAAGACATGACCTTCGCAGAG CAATTTGTTGCCCAAGCAGGAAAGCTCATGGGAGGACTAGACATGCTCATTCTCAACCAC ATCACCAACACTTCTTTGAATCTTTTTCATGATGATATTCACCATGTGCGCAAAAGCATG GAAGTCAACTTCCTCAGTTACGTGGTCCTGACTGTAGCTGCCTTGCCCATGCTGAAGCAG AGCAATGGAAGCATTGTTGTCGTCTCCTCTCTGGCTGGGAAAGTGGCTTATCCAATGGTT GCTGCCTATTCTGCAAGCAAGTTTGCTTTGGATGGGTTCTTCTCCTCCATCAGAAAGGAA TATTCAGTGTCCAGGGTCAATGTATCAATCACTCTCTGTGTTCTTGGCCTCATAGACACA GAAACAGCCATGAAGGCAGTTTCTGGGATAGTCCATATGCAAGCAGCTCCAAAGGAGGAA TGTGCCCTGGAGATCATCAAAGGGGGAGCTCTGCGCCAAGAAGAAGTGTATTATGACAGC TCACTCTGGACCACTCTTCTGATCAGAAATCCATGCAGGAAGATCCTGGAATTTCTCTAC TCAACGAGCTATAATATGGACAGATTCATAAACAAGTAG PF00106 adh_short function catalytic activity function oxidoreductase activity process physiological process process metabolism "
drug:(5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZOLIDINE-2,4-DIONE	" experimental This compound belongs to the phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of an hydrazide substituent attacthed to a phenyl group. Phenylhydrazines Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylhydrazines Fluorobenzenes Oxazolidinediones Aryl Fluorides N-substituted Carboxylic Acid Imides Carboxylic Acid Hydrazides Polyamines Carboxylic Acid Amides Organofluorides Hydrazines and Derivatives fluorobenzene oxazolidinedione aryl fluoride carboxylic acid imide, n-substituted aryl halide carboxamide group carboxylic acid hydrazide polyamine carboxylic acid derivative organohalogen hydrazine derivative organofluoride amine organonitrogen compound logP 3.44 ALOGPS logS -4.3 ALOGPS Water Solubility 1.45e-02 g/l ALOGPS logP 4.04 ChemAxon IUPAC Name (5S)-5-(2,4-difluorophenyl)-5-methyl-3-(phenylamino)-1,3-oxazolidine-2,4-dione ChemAxon Traditional IUPAC Name (5S)-5-(2,4-difluorophenyl)-5-methyl-3-(phenylamino)-1,3-oxazolidine-2,4-dione ChemAxon Molecular Weight 318.2749 ChemAxon Monoisotopic Weight 318.08159867 ChemAxon SMILES C[C@]1(OC(=O)N(NC2=CC=CC=C2)C1=O)C1=CC=C(F)C=C1F ChemAxon Molecular Formula C16H12F2N2O3 ChemAxon InChI InChI=1S/C16H12F2N2O3/c1-16(12-8-7-10(17)9-13(12)18)14(21)20(15(22)23-16)19-11-5-3-2-4-6-11/h2-9,19H,1H3/t16-/m0/s1 ChemAxon InChIKey InChIKey=OZZFJGCAYWBVBI-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 58.64 ChemAxon Refractivity 78.28 ChemAxon Polarizability 28.43 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.26 ChemAxon pKa (strongest basic) -9.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9547935 PubChem Substance 99444234 ChemSpider 7826870 PDB FDN BE0003854 Cytochrome c1, heme protein, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome c1, heme protein, mitochondrial Energy production and conversion This is the heme-containing component of the cytochrome b-c1 complex, which accepts electrons from Rieske protein and transfers electrons to cytochrome c in the mitochondrial respiratory chain CYC1 8q24.3 Mitochondrion inner membrane 292-306 9.25 35389.5 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2579 GeneCards CYC1 GenBank Gene Database M16597 GenBank Protein Database 181238 UniProtKB P08574 UniProt Accession CY1_HUMAN Complex III subunit 4 Complex III subunit IV Cytochrome b-c1 complex subunit 4 Cytochrome c-1 Ubiquinol-cytochrome-c reductase complex cytochrome c1 subunit >Cytochrome c1, heme protein, mitochondrial MAAAAASLRGVVLGPRGAGLPGARARGLLCSARPGQLPLRTPQAVALSSKSGLSRGRKVM LSALGMLAAGGAGLAVALHSAVSASDLELHPPSYPWSHRGLLSSLDHTSIRRGFQVYKQV CASCHSMDFVAYRHLVGVCYTEDEAKELAAEVEVQDGPNEDGEMFMRPGKLFDYFPKPYP NSEAARAANNGALPPDLSYIVRARHGGEDYVFSLLTGYCEPPTGVSLREGLYFNPYFPGQ AIAMAPPIYTDVLEFDDGTPATMSQIAKDVCTFLRWASEPEHDHRKRMGLKMLMMMALLV PLVYTIKRHKWSVLKSRKLAYRPPK PF02167 Cytochrom_C1 component cell component membrane component organelle membrane component organelle inner membrane component mitochondrial inner membrane component mitochondrial electron transport chain function transporter activity function electron transporter activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism BE0000938 Cytochrome b Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b Energy production and conversion Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis MT-CYB - None 8.22 42730.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7427 GenAtlas MT-CYB GeneCards MT-CYB GenBank Gene Database V00662 GenBank Protein Database 13016 UniProtKB P00156 UniProt Accession CYB_HUMAN >Cytochrome b MTPMRKINPLMKLINHSFIDLPTPSNISAWWNFGSLLGACLILQITTGLFLAMHYSPDAS TAFSSIAHITRDVNYGWIIRYLHANGASMFFICLFLHIGRGLYYGSFLYSETWNIGIILL LATMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTDLVQWIWGGYSVDSPTLTRFFT FHFILPFIIAALATLHLLFLHETGSNNPLGITSHSDKITFHPYYTIKDALGLLLFLLSLM TLTLFSPDLLGDPDNYTLANPLNTPPHIKPEWYFLFAYTILRSVPNKLGGVLALLLSILI LAMIPILHMSKQQSMMFRPLSQSLYWLLAADLLILTWIGGQPVSYPFTIIGQVASVLYFT TILILMPTISLIENKMLKWA >1140 bp ATGACCCCAATACGCAAAATTAACCCCCTAATAAAATTAATTAACCACTCATTCATCGAC CTCCCCACCCCATCCAACATCTCCGCATGATGAAACTTCGGCTCACTCCTTGGCGCCTGC CTGATCCTCCAAATCACCACAGGACTATTCCTAGCCATGCACTACTCACCAGACGCCTCA ACCGCCTTTTCATCAATCGCCCACATCACTCGAGACGTAAATTATGGCTGAATCATCCGC TACCTTCACGCCAATGGCGCCTCAATATTCTTTATCTGCCTCTTCCTACACATCGGGCGA GGCCTATATTACGGATCATTTCTCTACTCAGAAACCTGAAACATCGGCATTATCCTCCTG CTTGCAACTATAGCAACAGCCTTCATAGGCTATGTCCTCCCGTGAGGCCAAATATCATTC TGAGGGGCCACAGTAATTACAAACTTACTATCCGCCATCCCATACATTGGGACAGACCTA GTTCAATGAATCTGAGGAGGCTACTCAGTAGACAGTCCCACCCTCACACGATTCTTTACC TTTCACTTCATCTTGCCCTTCATTATTGCAGCCCTAGCAACACTCCACCTCCTATTCTTG CACGAAACGGGATCAAACAACCCCCTAGGAATCACCTCCCATTCCGATAAAATCACCTTC CACCCTTACTACACAATCAAAGACGCCCTCGGCTTACTTCTCTTCCTTCTCTCCTTAATG ACATTAACACTATTCTCACCAGACCTCCTAGGCGACCCAGACAATTATACCCTAGCCAAC CCCTTAAACACCCCTCCCCACATCAAGCCCGAATGATATTTCCTATTCGCCTACACAATT CTCCGATCCGTCCCTAACAAACTAGGAGGCGTCCTTGCCCTATTACTATCCATCCTCATC CTAGCAATAATCCCCATCCTCCATATATCCAAACAACAAAGCATAATATTTCGCCCACTA AGCCAATCACTTTATTGACTCCTAGCCGCAGACCTCCTCATTCTAACCTGAATCGGAGGA CAACCAGTAAGCTACCCTTTTACCATCATTGGACAAGTAGCATCCGTACTATACTTCACA ACAATCCTAATCCTAATACCAACTATCTCCCTAATTGAAAACAAAATACTCAAATGGGCC PF00032 Cytochrom_B_C PF00033 Cytochrom_B_N component cell component membrane function oxidoreductase activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process BE0001005 Cytochrome b-c1 complex subunit 1, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 1, mitochondrial Involved in metalloendopeptidase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formation of the complex between cytochromes c and c1 UQCRC1 3p21.3 Mitochondrion; mitochondrial inner membrane None 6.32 52646.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12585 GenAtlas UQCRC1 GeneCards UQCRC1 GenBank Gene Database L16842 GenBank Protein Database 515634 UniProtKB P31930 UniProt Accession QCR1_HUMAN Core I protein EC 1.10.2.2 Ubiquinol-cytochrome-c reductase complex core protein 1, mitochondrial precursor >Ubiquinol-cytochrome-c reductase complex core protein 1, mitochondrial precursor MAASVVCRAATAGAQVLLRARRSPALLRTPALRSTATFAQALQFVPETQVSLLDNGLRVA SEQSSQPTCTVGVWIDVGSRFETEKNNGAGYFLEHLAFKGTKNRPGSALEKEVESMGAHL NAYSTREHTAYYIKALSKDLPKAVELLGDIVQNCSLEDSQIEKERDVILREMQENDASMR DVVFNYLHATAFQGTPLAQAVEGPSENVRKLSRADLTEYLSTHYKAPRMVLAAAGGVEHQ QLLDLAQKHLGGIPWTYAEDAVPTLTPCRFTGSEIRHRDDALPFAHVAIAVEGPGWASPD NVALQVANAIIGHYDCTYGGGVHLSSPLASGAVANKLCQSFQTFSICYAETGLLGAHFVC DRMKIDDMMFVLQGQWMRLCTSATESEVARGKNILRNALVSHLDGTTPVCEDIGRSLLTY GRRIPLAEWESRIAEVDASVVREICSKYIYDQCPAVAGYGPIEQLPDYNRIRSGMFWLRF >1443 bp ATGGCGGCGTCCGTGGTCTGTCGGGCCGCTACCGCCGGGGCACAAGTGCTATTGCGCGCC CGCCGCTCGCCGGCCCTGCTGCGGACGCCAGCCTTGCGGAGTACGGCAACCTTCGCTCAG GCGCTCCAGTTCGTGCCGGAGACGCAGGTTAGCCTGCTGGACAACGGCCTGCGTGTGGCC TCCGAGCAGTCCTCTCAGCCCACTTGCACGGTGGGAGTGTGGATTGATGTTGGCAGCCGT TTTGAGACTGAGAAGAATAATGGGGCAGGCTACTTTTTGGAGCATCTGGCTTTCAAGGGA ACAAAGAATCGGCCTGGCAGTGCCCTGGAGAAGGAGGTGGAGAGCATGGGGGCCCATCTT AATGCCTACAGCACCCGGGAGCACACAGCTTACTACATCAAGGCGCTGTCCAAGGATCTG CCGAAAGCTGTGGAGCTCCTGGGTGACATTGTGCAGAACTGTAGTCTGGAAGACTCACAG ATTGAGAAGGAACGTGATGTGATCCTGCGGGAGATGCAGGAGAATGATGCATCTATGCGA GATGTGGTCTTTAACTACCTGCATGCCACAGCATTCCAGGGCACACCTCTAGCCCAGGCT GTGGAGGGGCCCAGTGAGAATGTCAGGAAGCTGTCTCGTGCAGACTTGACCGAGTACCTC AGCACACATTACAAGGCCCCTCGAATGGTGCTGGCAGCAGCTGGAGGAGTGGAGCACCAG CAACTGTTAGACCTCGCCCAGAAGCACCTCGGTGGCATCCCATGGACATATGCAGAGGAC GCTGTGCCCACTCTTACTCCATGCCGCTTCACTGGCAGTGAGATCCGCCACCGTGATGAT GCTCTACCTTTTGCCCACGTGGCCATTGCAGTAGAGGGTCCTGGCTGGGCCAGCCCGGAC AGTGTGGCCTTGCAAGTGGCCAATGCCATCATCGGCCACTATGACTGCACTTATGGTGGT GGCGTGCACCTGTCCAGCCCACTGGCTTCAGGTGCTGTGGCCAACAAGCTATGCCAGAGT TTCCAGACCTTCAGCATCTGCTATGCAGAGACGGGCTTGCTGGGTGCACACTTTGTCTGT GACCGAATGAAAATCGATGACATGATGTTCGTCCTGCAAGGGCAGTGGATGCGCCTGTGT ACCAGTGCCACGGAGAGTGAGGTGGCCCGGGGCAAAAACATCCTCAGAAATGCCCTGGTA TCTCATCTAGATGGCACTACTCCTGTGTGTGAGGACATCGGACGCAGCCTCCTGACCTAT GGCCGCCGCATCCCCCTGGCTGAATGGGAAAGCCGGATTGCGGAGGTGGATGCCAGTGTG GTACGTGAGATCTGCTCCAAGTACATCTATGACCAGTGCCCAGCAGTGGCTGGATATGGC CCCATTGAGCAGCTCCCAGACTACAACCGGATCCGTAGCGGCATGTTCTGGCTGCGCTTC TAG PF00675 Peptidase_M16 PF05193 Peptidase_M16_C function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function metalloendopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0003855 Cytochrome b-c1 complex subunit 2, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 2, mitochondrial Involved in metalloendopeptidase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. The core protein 2 is required for the assembly of the complex UQCRC2 16p12 Mitochondrion inner membrane None 8.92 48442.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12586 GeneCards UQCRC2 GenBank Gene Database J04973 GenBank Protein Database 180928 UniProtKB P22695 UniProt Accession QCR2_HUMAN Complex III subunit 2 Core protein II Ubiquinol-cytochrome-c reductase complex core protein 2 >Cytochrome b-c1 complex subunit 2, mitochondrial MKLLTRAGSFSRFYSLKVAPKVKATAAPAGAPPQPQDLEFTKLPNGLVIASLENYSPVSR IGLFIKAGSRYEDFSNLGTTHLLRLTSSLTTKGASSFKITRGIEAVGGKLSVTATRENMA YTVECLRGDVDILMEFLLNVTTAPEFRRWEVADLQPQLKIDKAVAFQNPQTHVIENLHAA AYRNALANPLYCPDYRIGKVTSEELHYFVQNHFTSARMALIGLGVSHPVLKQVAEQFLNM RGGLGLSGAKANYRGGEIREQNGDSLVHAAFVAESAVAGSAEANAFSVLQHVLGAGPHVK RGSNTTSHLHQAVAKATQQPFDVSAFNASYSDSGLFGIYTISQATAAGDVIKAAYNQVKT IAQGNLSNTDVQAAKNKLKAGYLMSVESSECFLEEVGSQALVAGSYMPPSTVLQQIDSVA NADIINAAKKFVSGQKSMAASGNLGHTPFVDEL >1362 bp ATGAAGCTACTAACCAGAGCCGGCTCTTTCTCGAGATTTTATTCCCTCAAAGTTGCCCCC AAAGTTAAAGCCACAGCTGCGCCTGCAGGAGCACCGCCACAACCTCAGGACCTTGAGTTT ACCAAGTTACCAAATGGCTTGGTGATTGCTTCTTTGGAAAACTATTCTCCTGTATCAAGA ATTGGTTTGTTCATTAAAGCAGGCAGTAGATATGAGGACTTCAGCAATTTAGGAACCACC CATTTGCTGCGTCTTACATCCAGTCTGACGACAAAAGGAGCTTCATCTTTCAAGATAACC CGTGGAATTGAAGCAGTTGGTGGCAAATTAAGTGTGACCGCAACAAGGGAAAACATGGCT TATACTGTGGAATGCCTGCGGGGTGATGTTGATATTCTAATGGAGTTCCTGCTCAATGTC ACCACAGCACCAGAATTTCGTCGTTGGGAAGTAGCTGACCTTCAGCCTCAGCTAAAGATT GACAAAGCTGTGGCCTTTCAGAATCCGCAGACTCATGTCATTGAAAATTTGCATGCAGCA GCTTACCAGAATGCCTTGGCTAATCCCTTGTATTGTCCTGACTATAGGATTGGAAAAGTG ACATCAGAGGAGTTACATTACTTCGTTCAGAACCATTTCACAAGTGCAAGAATGGCTTTG ATTGGACTTGGTGTGAGTCATCCTGTTCTAAAGCAAGTTGCTGAACAGTTTCTCAACATG AGGGGTGGGCTTGGTTTATCTGGTGCAAAGGCCAACTACCGTGGAGGTGAAATCCGAGAA CAGAATGGAGACAGTCTTGTCCATGCTGCTTTTGTAGCAGAAAGTGCTGTCGCGGGAAGT GCAGAGGCAAATGCATTTAGTGTTCTTCAGCATGTCCTCGGTGCTGGGCCACATGTCAAG AGGGGCAGCAACACCACCAGCCATCTGCACCAGGCTGTTGCCAAGGCAACTCAGCAGCCA TTTGATGTTTCTGCATTTAATGCCAGTTACTCAGATTCTGGACTCTTTGGGATTTATACT ATCTCCCAGGCCACAGCTGCTGGAGATGTTATCAAGGCTGCCTATAATCAAGTAAAAAGA ATAGCTCAAGGAAACCTTTCCAACACAGATGTCCAAGCTGCCAAGAACAAGCTGAAAGCT GGATACCTAATGTCAGTGGAGTCTTCTGAGTGTTTCCTGGAAGAAGTCGGGTCCCAGGCT CTAGTTGCTGGTTCTTACATGCCACCATCCACAGTCCTTCAGCAGATTGATTCAGTGGCT AATGCTGATATCATAAATGCGGCAAAGAAGTTTGTTTCTGGCCAGAAGTCAATGGCAGCA AGTGGAAATTTGGGACATACACCTTTTGTTGATGAGTTGTAA PF00675 Peptidase_M16 PF05193 Peptidase_M16_C function hydrolase activity function peptidase activity function endopeptidase activity function metalloendopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0003856 Cytochrome b-c1 complex subunit 6, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 6, mitochondrial Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formation of the complex between cytochromes c and c1 UQCRH 1p34.1 Mitochondrion inner membrane None 4.1 10738.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12590 GeneCards UQCRH GenBank Gene Database M36647 GenBank Protein Database 188565 UniProtKB P07919 UniProt Accession QCR6_HUMAN Complex III subunit 6 Complex III subunit VIII Cytochrome c1 non-heme 11 kDa protein Mitochondrial hinge protein Ubiquinol-cytochrome c reductase complex 11 kDa protein >Cytochrome b-c1 complex subunit 6, mitochondrial MGLEDEQKMLTESGDPEEEEEEEEELVDPLTTVREQCEQLEKCVKARERLELCDERVSSR SHTEEDCTEELFDFLHARDHCVAHKLFNNLK >276 bp ATGGGACTGGAGGACGAGCAAAAGATGCTTACCGAATCCGGAGATCCTGAGGAGGAGGAA GAGGAAGAGGAGGAATTAGTGGATCCCCTAACAACAGTGAGAGAGCAATGCGAGCAGTTG GAGAAATGTGTAAAGGCCCGGGAGCGGCTAGAGCTCTGTGATGAGCGTGATTCCTCTCGA TCACATACAGAAGAGGATTGCACGGAGGAGCTCTTTGACTTCTTGCATGCGAGGGACCAT TGCGTGGCCCACAAACTCTTTAACAACTTGAAATAA PF02320 UCR_hinge function transporter activity function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity process cellular metabolism process mitochondrial electron transport, ubiquinol to cytochrome c process generation of precursor metabolites and energy process electron transport process ATP synthesis coupled electron transport process physiological process process ATP synthesis coupled electron transport (sensu Eukaryota) process metabolism BE0003857 Cytochrome b-c1 complex subunit 8 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 8 Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit, together with cytochrome b, binds to ubiquinone UQCRQ 5q31.1 Mitochondrion inner membrane None 10.5 9906.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:29594 GeneCards UQCRQ GenBank Gene Database D50369 GenBank Protein Database 2605590 UniProtKB O14949 UniProt Accession QCR8_HUMAN Complex III subunit 8 Complex III subunit VIII Ubiquinol-cytochrome c reductase complex 9.5 kDa protein Ubiquinol-cytochrome c reductase complex ubiquinone-binding protein QP-C >Cytochrome b-c1 complex subunit 8 MGREFGNLTRMRHVISYSLSPFEQRAYPHVFTKGIPNVLRRIRESFFRVVPQFVVFYLIY TWGTEEFERSKRKNPAAYENDK >282 bp ATGGGCCGCGAGTTTGGGAATCTGACGCGGATGCGGCATGTGATCAGCTACAGCTTGTCA CCGTTCGAGCAGCGCGCCTATCCGCACGTCTTCACTAAAGGAATCCCCAATGTTCTGCGC CGCATTCGGGAGTCTTTCTTTCGCGTGGTGCCGCAGTTTGTAGTGTTTTATCTTATCTAC ACATGGGGGACTGAAGAGTTCGAGAGATCCAAGAGGAGGATCCAGCTGCCTATGAAAATG ACAAATGAGCAACGCATCCGGATGACGGTTCCCTGTCTCTGA PF02939 UcrQ function transporter activity function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process BE0003858 Cytochrome b-c1 complex subunit Rieske, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit Rieske, mitochondrial Energy production and conversion The transit peptide of the Rieske protein seems to form part of the bc1 complex and is considered to be the subunit 11/IX of that complex (By similarity) UQCRFS1 19q12-q13.1 Mitochondrion inner membrane None 8.46 29667.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12587 GeneCards UQCRFS1 GenBank Gene Database AK291134 GenBank Protein Database 158255704 UniProtKB P47985 UniProt Accession UCRI_HUMAN Complex III subunit 5 Complex III subunit IX Cytochrome b-c1 complex subunit 11 Rieske iron-sulfur protein RISP Ubiquinol-cytochrome c reductase 8 kDa protein Ubiquinol-cytochrome c reductase iron-sulfur subunit >Cytochrome b-c1 complex subunit Rieske, mitochondrial MLSVASRSGPFAPVLSATSRGVAGALRPLVQATVPATPEQPVLDLKRPFLSRESLSGQAV RRPLVASVGLNVPASVCYSHTDIKVPDFSEYRRLEVLDSTKSSRESSEARKGFSYLVTGV TTVGVAYAAKNAVTQFVSSMSASADVLALAKIEIKLSDIPEGKNMAFKWRGKPLFVRHRT QKEIEQEAAVELSQLRDPQHDLDRVKKPEWVILIGVCTHLGCVPIANAGDFGGYYCPCHG SHYDASGRIRLGPAPLNLEVPTYEFTSDDMVIVG >825 bp ATGTTGTCGGTAGCAGCCCGCTCGGGCCCGTTCGCGCCCGTCCTGTCGGCCACGTCCCGC GGGGTGGCGGGCGCGCTGCGGCCCTTGGTGCAGGCCACGGTGCCCGCCACCCCGGAGCAG CCTGTGTTGGACCTGAAGCGGCCCTTCCTCAGCCGGGAGTCGCTGAGCGGCCAGGCCGTG CGCCGGCCTTTGGTCGCCTCCGTGGGCCTCAATGTCCCTGCTTCTGTTTGTTATTCCCAC ACAGACATCAAGGTGCCTGACTTCTCTGAATACCGCCGCCTTGAAGTTTTAGATAGTACG AAGTCTTCAAGAGAAAGCAGCGAGGCTAGGAAAGGTTTCTCCTATTTGGTAACTGGAGTA ACTACTGTGGGTGTCGCATATGCTGCCAAGAATGCCGTCACCCAGTTCGTTTCCAGCATG AGTGCTTCTGCTGATGTGTTGGCCCTGGCGAAAATCGAAATCAAGTTATCCGATATTCCA GAAGGCAAGAACATGGCTTTCAAATGGAGAGGCAAACCCCTGTTTGTGCGTCATAGAACC CAGAAGGAAATTGAGCAGGAAGCTGCAGTTGAATTATCACAGTTGAGGGACCCACAGCAT GATCTAGATCGAGTAAAGAAACCTGAATGGGTTATCCTGATAGGTGTTTGCACTCATCTT GGCTGTGTACCCATTGCAAATGCAGGAGATTTTGGTGGTTATTACTGCCCTTGCCATGGG TCACACTATGATGCATCTGGCAGGATCAGATTGGGTCCTGCTCCTCTCAACCTTGAAGTC CCCACGTATGAGTTCACCAGTGACGATATGGTGATTGTTGGTTAA PF00355 Rieske PF09165 Ubiq-Cytc-red_N PF02921 UCR_TM component ubiquinol-cytochrome-c reductase complex component cell component membrane component protein complex function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity function transporter activity function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process process metabolism BE0003859 Cytochrome b-c1 complex subunit 10 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 10 Involved in electron carrier activity This protein may be closely linked to the iron-sulfur protein in the complex and function as an iron-sulfur protein binding factor UQCR11 Mitochondrion inner membrane 16-36 10.35 6569.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:30862 GeneCards UQCR GenBank Gene Database D55636 GenBank Protein Database 2317646 UniProtKB O14957 UniProt Accession QCR10_HUMAN Complex III subunit 10 Complex III subunit XI Ubiquinol-cytochrome c reductase complex 6.4 kDa protein >Cytochrome b-c1 complex subunit 10 MVTRFLGPRYRELVKNWVPTAYTWGAVGAVGLVWATDWRLILDWVPYINGKFKKDN >171 bp ATGGTGACCCGGTTCCTGGGCCCACGCTACCGGGAGCTGGTCAAGAACTGGGTCCCGACG GCCTACACATGGGGCGCTGTGGGCGCCGTGGGGCTGGTGTGGGCCACCGATTGGCGGCTG ATCCTGGACTGGGTACCTTACATCAATGGCAAGTTTAAGAAGGATAATTAA PF08997 UCR_6-4kD BE0003860 Cytochrome b-c1 complex subunit 7 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 7 Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This component is involved in redox-linked proton pumping UQCRB 8q22 Mitochondrion inner membrane None 9.23 13530.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12582 GeneCards UQCRB GenBank Gene Database X13585 GenBank Protein Database 37580 UniProtKB P14927 UniProt Accession QCR7_HUMAN Complex III subunit 7 Complex III subunit VII QP-C Ubiquinol-cytochrome c reductase complex 14 kDa protein >Cytochrome b-c1 complex subunit 7 MAGKQAVSASGKWLDGIRKWYYNAAGFNKLGLMRDDTIYEDEDVKEAIRRLPENLYNDRM FRIKRALDLNLKHQILPKEQWTKYEEENFYLEPYLKEVIRERKEREEWAKK >336 bp ATGGCTGGTAAGCAGGCCGTTTCAGCATCAGGCAAGTGGCTGGATGGTATTCGAAAATGG TATTACAATGCTGCAGGATTCAATAAACTGGGGTTAATGCGAGATGATACAATATACGAG GATGAAGATGTAAAAGAAGCCATAAGAAGACTTCCTGAGAACCTTTATAATGACAGGATG TTTCGCATTAAGAGGGCACTGGACCTGAACTTGAAGCATCAGATCTTGCCTAAAGAGCAG TGGACCAAATATGAAGAGGAAAATTTCTACCTTGAACCGTATCTGAAAGAGGTTATTCGG GAAAGAAAAGAAAGAGAAGAATGGGCAAAGAAGTAA PF02271 UCR_14kD function ubiquinol-cytochrome-c reductase activity function transporter activity function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity process metabolism process cellular metabolism process mitochondrial electron transport, ubiquinol to cytochrome c process generation of precursor metabolites and energy process electron transport process ATP synthesis coupled electron transport process physiological process process ATP synthesis coupled electron transport (sensu Eukaryota) BE0003861 Cytochrome b-c1 complex subunit 9 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 9 Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit interacts with cytochrome c1 (By similarity) UQCR10 22cen-q12.3 Mitochondrion inner membrane (By similarity) None 9.97 7308.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:30863 GeneCards UQCR10 GenBank Gene Database AB028598 GenBank Protein Database 12081913 UniProtKB Q9UDW1 UniProt Accession QCR9_HUMAN Complex III subunit 9 Complex III subunit X Cytochrome c1 non-heme 7 kDa protein Ubiquinol-cytochrome c reductase complex 7.2 kDa protein >Cytochrome b-c1 complex subunit 9 MAAATLTSKLYSLLFRRTSTFALTIIVGVMFFERAFDQGADAIYDHINEGKLWKHIKHKY ENK >192 bp ATGGCGGCCGCGACGTTGACTTCGAAATTGTACTCCCTGCTGTTCCGCAGGACCTCCACC TTCGCCCTCACCATCATCGTGGGCGTCATGTTCTTCGAGCGCGCCTTCGATCAAGGCGCG GACGCTATCTACGACCACATCAACGAGGGGAAGCTGTGGAAACACATCAAGCACAAGTAT GAGAACAAGTAG PF05365 UCR_UQCRX_QCR9 component envelope component organelle envelope component mitochondrial envelope function transporter activity function ubiquinol-cytochrome-c reductase activity function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity process cellular metabolism process generation of precursor metabolites and energy process electron transport process mitochondrial electron transport, ubiquinol to cytochrome c process ATP synthesis coupled electron transport process physiological process process ATP synthesis coupled electron transport (sensu Eukaryota) process metabolism "
drug:(5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide	" experimental This compound belongs to the iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene. Iodobenzenes Organic Compounds Benzenoids Benzene and Substituted Derivatives Halobenzenes Fluorobenzenes Aryl Iodides Aryl Fluorides Azomethines Primary Alcohols Polyamines Carboxylic Acid Amides Enolates Organofluorides Organoiodides Alkyl Fluorides aryl fluoride aryl halide aryl iodide azomethine carboxamide group primary alcohol enolate polyamine carboxylic acid derivative organoiodide organohalogen organofluoride amine alcohol organonitrogen compound alkyl halide alkyl fluoride logP 2.71 ALOGPS logS -4.5 ALOGPS Water Solubility 1.56e-02 g/l ALOGPS logP 2.77 ChemAxon IUPAC Name (5S,6Z)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide ChemAxon Traditional IUPAC Name (5S,6Z)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide ChemAxon Molecular Weight 452.1671 ChemAxon Monoisotopic Weight 451.984470295 ChemAxon SMILES [H][C@@]1(F)C(F)=CC=C(C(=O)NOCCO)\C1=N\C1=C(F)C=C(I)C=C1 ChemAxon Molecular Formula C15H12F3IN2O3 ChemAxon InChI InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,13,22H,5-6H2,(H,21,23)/b20-14-/t13-/m1/s1 ChemAxon InChIKey InChIKey=BDLJJGJCIWWATJ-OOHURIHSSA-N ChemAxon Polar Surface Area (PSA) 70.92 ChemAxon Refractivity 92.99 ChemAxon Polarizability 34.91 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.13 ChemAxon pKa (strongest basic) -2.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937033 PubChem Substance 99443363 PDB 1CX BE0000870 Dual specificity mitogen-activated protein kinase kinase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dual specificity mitogen-activated protein kinase kinase 1 Involved in protein kinase activity Catalyzes the concomitant phosphorylation of a threonine and a tyrosine residue in a Thr-Glu-Tyr sequence located in MAP kinases. Activates ERK1 and ERK2 MAP kinases MAP2K1 15q22.1-q22.33 None 6.61 43440.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6840 GenAtlas MAP2K1 GeneCards MAP2K1 GenBank Gene Database L05624 GenBank Protein Database 188569 UniProtKB Q02750 UniProt Accession MP2K1_HUMAN EC 2.7.12.2 ERK activator kinase 1 MAP kinase kinase 1 MAPK/ERK kinase 1 MAPKK 1 MEK1 >Dual specificity mitogen-activated protein kinase kinase 1 MPKKKPTPIQLNPAPDGSAVNGTSSAETNLEALQKKLEELELDEQQRKRLEAFLTQKQKV GELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHE CNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYL REKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHY SVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSY GMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAF IKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV >1182 bp ATGCCCAAGAAGAAGCCGACGCCCATCCAGCTGAACCCGGCCCCCGACGGCTCTGCAGTT AACGGGACCAGCTCTGCGGAGACCAACTTGGAGGCCTTGCAGAAGAAGCTGGAGGAGCTA GAGCTTGATGAGCAGCAGCGAAAGCGCCTTGAGGCCTTTCTTACCCAGAAGCAGAAGGTG GGAGAACTGAAGGATGACGACTTTGAGAAGATCAGTGAGCTGGGGGCTGGCAATGGCGGT GTGGTGTTCAAGGTCTCCCACAAGCCTTCTGGCCTGGTCATGGCCAGAAAGCTAATTCAT CTGGAGATCAAACCCGCAATCCGGAACCAGATCATAAGGGAGCTGCAGGTTCTGCATGAG TGCAACTCTCCGTACATCGTGGGCTTCTATGGTGCGTTCTACAGCGATGGCGAGATCAGT ATCTGCATGGAGCACATGGATGGAGGTTCTCTGGATCAAGTCCTGAAGAAAGCTGGAAGA ATTCCTGAACAAATTTTAGGAAAAGTTAGCATTGCTGTAATAAAAGGCCTGACATATCTG AGGGAGAAGCACAAGATCATGCACAGAGATGTCAAGCCCTCCAACATCCTAGTCAACTCC CGTGGGGAGATCAAGCTCTGTGACTTTGGGGTCAGCGGGCAGCTCATCGACTCCATGGCC AACTCCTTCGTGGGCACAAGGTCCTACATGTCGCCAGAAAGACTCCAGGGGACTCATTAC TCTGTGCAGTCAGACATCTGGAGCATGGGACTGTCTCTGGTAGAGATGGCGGTTGGGAGG TATCCCATCCCTCCTCCAGATGCCAAGGAGCTGGAGCTGATGTTTGGGTGCCAGGTGGAA GGAGATGCGGCTGAGACCCCACCCAGGCCAAGGACCCCCGGGAGGCCCCTTAGCTCATAC GGAATGGACAGCCGACCTCCCATGGCAATTTTTGAGTTGTTGGATTACATAGTCAACGAG CCTCCTCCAAAACTGCCCAGTGGAGTGTTCAGTCTGGAATTTCAAGATTTTGTGAATAAA TGCTTAATAAAAAACCCCGCAGAGAGAGCAGATTTGAAGCAACTCATGGTTCATGCTTTT ATCAAGAGATCTGATGCTGAGGAAGTGGATTTTGCAGGTTGGCTCTGCTCCACCATCGGC CTTAACCAGCCCAGCACACCAACCCATGCTGCTGGCGTCTAA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide	" experimental This compound belongs to the benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) breaing a ketone group. Benzoxazinones Organic Compounds Heterocyclic Compounds Benzoxazines Benzoxazinones Benzomorpholines Pyrimidinecarboxylic Acids and Derivatives Pyrimidones Alkyl Aryl Ethers Benzene and Substituted Derivatives Thiophenes Primary Carboxylic Acid Amides Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Polyamines pyrimidine-2-carboxylic acid or derivative alkyl aryl ether pyrimidone pyrimidine benzene oxazinane thiophene secondary carboxylic acid amide carboxamide group primary carboxylic acid amide enolate polyamine carboxylic acid derivative ether carboxylic acid amine organonitrogen compound logP 1.35 ALOGPS logS -4.4 ALOGPS Water Solubility 2.02e-02 g/l ALOGPS logP 0.79 ChemAxon IUPAC Name (13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-triene-5-carboxamide ChemAxon Traditional IUPAC Name (13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-triene-5-carboxamide ChemAxon Molecular Weight 467.498 ChemAxon Monoisotopic Weight 467.126339497 ChemAxon SMILES [H][C@@]1(CC(N)=O)CCCC2=C1C1=C(S2)N=C(NC1=O)C(=O)NCC1=CC=C2OCC(=O)NC2=C1 ChemAxon Molecular Formula C22H21N5O5S ChemAxon InChI InChI=1S/C22H21N5O5S/c23-15(28)7-11-2-1-3-14-17(11)18-20(30)26-19(27-22(18)33-14)21(31)24-8-10-4-5-13-12(6-10)25-16(29)9-32-13/h4-6,11H,1-3,7-9H2,(H2,23,28)(H,24,31)(H,25,29)(H,26,27,30)/t11-/m0/s1 ChemAxon InChIKey InChIKey=ITADELAVAWJACR-NSHDSACASA-N ChemAxon Polar Surface Area (PSA) 151.98 ChemAxon Refractivity 121.61 ChemAxon Polarizability 47.15 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 7.43 ChemAxon pKa (strongest basic) 0.67 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25174099 PubChem Substance 99443868 PDB AXA BE0001182 Neutrophil collagenase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Neutrophil collagenase Involved in protease activity and collagen degradation Can degrade fibrillar type I, II, and III collagens MMP8 11q22.3 Cytoplasmic granule. Note=Stored in intracellular granules None 6.86 53413.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7175 GenAtlas MMP8 GeneCards MMP8 GenBank Gene Database J05556 GenBank Protein Database 180618 UniProtKB P22894 UniProt Accession MMP8_HUMAN EC 3.4.24.34 Matrix metalloproteinase-8 MMP-8 Neutrophil collagenase precursor PMNL collagenase PMNL-CL >Neutrophil collagenase precursor MFSLKTLPFLLLLHVQISKAFPVSSKEKNTKTVQDYLEKFYQLPSNQYQSTRKNGTNVIV EKLKEMQRFFGLNVTGKPNEETLDMMKKPRCGVPDSGGFMLTPGNPKWERTNLTYRIRNY TPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGIL AHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYA FRETSNYSLPQDDIDGIQAIYGLSSNPIQPTGPSTPKPCDPSLTFDAITTLRGEILFFKD RYFWRRHPQLQRVEMNFISLFWPSLPTGIQAAYEDFDRDLIFLFKGNQYWALSGYDILQG YPKDISNYGFPSSVQAIDAAVFYRSKTYFFVNDQFWRYDNQRQFMEPGYPKSISGAFPGI ESKVDAVFQQEHFFHVFSGPRYYAFDLIAQRVTRVARGNKWLNCRYG >1404 bp ATGTTCTCCCTGAAGACGCTTCCATTTCTGCTCTTACTCCATGTGCAGATTTCCAAGGCC TTTCCTGTATCTTCTAAAGAGAAAAATACAAAAACTGTTCAGGACTACCTGGAAAAGTTC TACCAATTACCAAGCAACCAGTATCAGTCTACAAGGAAGAATGGCACTAATGTGATCGTT GAAAAGCTTAAAGAAATGCAGCGATTTTTTGGGTTGAATGTGACGGGGAAGCCAAATGAG GAAACTCTGGACATGATGAAAAAGCCTCGCTGTGGAGTGCCTGACAGTGGTGGTTTTATG TTAACCCCAGGAAACCCCAAGTGGGAACGCACTAACTTGACCTACAGGATTCGAAACTAT ACCCCACAGCTGTCAGAGGCTGAGGTAGAAAGAGCTATCAAGGATGCCTTTGAACTCTGG AGTGTTGCATCACCTCTCATCTTCACCAGGATCTCACAGGGAGAGGCAGATATCAACATT GCTTTTTACCAAAGAGATCACGGTGACAATTCTCCATTTGATGGACCCAATGGAATCCTT GCTCATGCCTTTCAGCCAGGCCAAGGTATTGGAGGAGATGCTCATTTTGATGCCGAAGAA ACATGGACCAACACCTCCGCAAATTACAACTTGTTTCTTGTTGCTGCTCATGAATTTGGC CATTCTTTGGGGCTCGCTCACTCCTCTGACCCTGGTGCCTTGATGTATCCCAACTATGCT TTCAGGGAAACCAGCAACTACTCACTCCCTCAAGATGACATCGATGGCATTCAGGCCATC TATGGACTTTCAAGCAACCCTATCCAACCTACTGGACCAAGCACACCCAAACCCTGTGAC CCCAGTTTGACATTTGATGCTATCACCACACTCCGTGGAGAAATACTTTTCTTTAAAGAC AGGTACTTCTGGAGAAGGCATCCTCAGCTACAAAGAGTCGAAATGAATTTTATTTCTCTA TTCTGGCCATCCCTTCCAACTGGTATACAGGCTGCTTATGAAGATTTTGACAGAGACCTC ATTTTCCTATTTAAAGGCAACCAATACTGGGCTCTGAGTGGCTATGATATTCTGCAAGGT TATCCCAAGGATATATCAAACTATGGCTTCCCCAGCAGCGTCCAAGCAATTGACGCAGCT GTTTTCTACAGAAGTAAAACATACTTCTTTGTAAATGACCAATTCTGGAGATATGATAAC CAAAGACAATTCATGGAGCCAGGTTATCCCAAAAGCATATCAGGTGCCTTTCCAGGAATA GAGAGTAAAGTTGATGCAGTTTTCCAGCAAGAACATTTCTTCCATGTCTTCAGTGGACCA AGATATTACGCATTTGATCTTATTGCTCAGAGAGTTACCAGAGTTGCAAGAGGCAATAAA TGGCTTAACTGTAGATATGGCTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix component extracellular matrix (sensu Metazoa) function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding function catalytic activity function hydrolase activity process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism "
drug:(5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE	" experimental This compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Phenylpyrazoles Organic Compounds Heterocyclic Compounds Azoles Pyrazoles Fluorobenzenes Semicarbazones Aryl Fluorides Hydrazones Pyrazolines Polyamines Monoalkylamines Organofluorides fluorobenzene aryl fluoride aryl halide semicarbazone benzene pyrazoline semicarbazide hydrazone polyamine organohalogen organofluoride amine primary amine primary aliphatic amine organonitrogen compound logP 2.58 ALOGPS logS -4.6 ALOGPS Water Solubility 9.96e-03 g/l ALOGPS logP 3.14 ChemAxon IUPAC Name (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide ChemAxon Traditional IUPAC Name (5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide ChemAxon Molecular Weight 386.4383 ChemAxon Monoisotopic Weight 386.19181782 ChemAxon SMILES CCNC(=O)N1N=C(C[C@@]1(CCCN)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1 ChemAxon Molecular Formula C21H24F2N4O ChemAxon InChI InChI=1S/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1 ChemAxon InChIKey InChIKey=OQMVLDZJPRSNOG-NRFANRHFSA-N ChemAxon Polar Surface Area (PSA) 70.72 ChemAxon Refractivity 104.81 ChemAxon Polarizability 40.37 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.46 ChemAxon pKa (strongest basic) 9.9 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 23586165 PubChem Substance 99444721 PDB N9H BE0001852 Kinesin-like protein KIF11 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Kinesin-like protein KIF11 Replication, recombination and repair Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays KIF11 10q24.1 None 5.36 119160.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6388 GenAtlas KIF11 GeneCards KIF11 GenBank Gene Database X85137 GenBank Protein Database 1155084 UniProtKB P52732 UniProt Accession KIF11_HUMAN Kinesin-like protein 1 Kinesin-like spindle protein HKSP Kinesin-related motor protein Eg5 Thyroid receptor-interacting protein 5 TRIP-5 >Kinesin-like protein KIF11 MASQPNSSAKKKEEKGKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADK SSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERS PNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSE RLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFS VTIHMKETTIDGEELVKIGKLNLVDLAGSENIGRSGAVDKRAREAGNINQSLLTLGRVIT ALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNIL NKPEVNQKLTKKALIKEYTEEIERLKRDLAAAREKNGVYISEENFRVMSGKLTVQEEQIV ELIEKIGAVEEELNRVTELFMDNKNELDQCKSDLQNKTQELETTQKHLQETKLQLVKEEY ITSALESTEEKLHDAASKLLNTVEETTKDVSGLHSKLDRKKAVDQHNAEAQDIFGKNLNS LFNNMEELIKDGSSKQKAMLEVHKTLFGNLLSSSVSALDTITTVALGSLTSIPENVSTHV SQIFNMILKEQSLAAESKTVLQELINVLKTDLLSSLEMILSPTVVSILKINSQLKHIFKT SLTVADKIEDQKKELDGFLSILCNNLHELQENTICSLVESQKQCGNLTEDLKTIKQTHSQ ELCKLMNLWTERFCALEEKCENIQKPLSSVQENIQQKSKDIVNKMTFHSQKFCADSDGFS QELRNFNQEGTKLVEESVKHSDKLNGNLEKISQETEQRCESLNTRTVYFSEQWVSSLNER EQELHNLLEVVSQCCEASSSDITEKSDGRKAAHEKQHNIFLDQMTIDEDKLIAQNLELNE TIKIGLTKLNCFLEQDLKLDIPTGTTPQRKSYLYPSTLVRTEPREHLLDQLKRKQPELLM MLNCSENNKEETIPDVDVEEAVLGQYTEEPLSQEPSVDAGVDCSSIGGVPFFQHKKSHGK DKENRGINTLERSKVEETTEHLVTKSRLPLRAQINL >3174 bp ATGGCGTCGCAGCCAAATTCGTCTGCGAAGAAGAAAGAGGAGAAGGGGAAGAACATCCAG GTGGTGGTGAGATGCAGACCATTTAATTTGGCAGAGCGGAAAGCTAGCGCCCATTCAATA GTAGAATGTGATCCTGTACGAAAAGAAGTTAGTGTACGAACTGGAGGATTGGCTGACAAG AGCTCAAGGAAAACATACACTTTTGATATGGTGTTTGGAGCATCTACTAAACAGATTGAT GTTTACCGAAGTGTTGTTTGTCCAATTCTGGATGAAGTTATTATGGGCTATAATTGCACT ATCTTTGCGTATGGCCAAACTGGCACTGGAAAAACTTTTACAATGGAAGGTGAAAGGTCA CCTAATGAAGAGTATACCTGGGAAGAGGATCCCTTGGCTGGTATAATTCCACGTACCCTT CATCAAATTTTTGAGAAACTTACTGATAATGGTACTGAATTTTCAGTCAAAGTGTCTCTG TTGGAGATCTATAATGAAGAGCTTTTTGATCTTCTTAATCCATCATCTGATGTTTCTGAG AGACTACAGATGTTTGATGATCCCCGTAACAAGAGAGGAGTGATAATTAAAGGTTTAGAA GAAATTACAGTACACAACAAGGATGAAGTCTATCAAATTTTAGAAAAGGGGGCAGCAAAA AGGACAACTGCAGCTACTCTGATGAATGCATACTCTAGTCGTTCCCACTCAGTTTTCTCT GTTACAATACATATGAAAGAAACTACGATTGATGGAGAAGAGCTTGTTAAAATCGGAAAG TTGAACTTGGTTGATCTTGCAGGAAGTGAAAACATTGGCCGTTCTGGAGCTGTTGATAAG AGAGCTCGGGAAGCTGGAAATATAAATCAATCCCTGTTGACTTTGGGAAGGGTCATTACT GCCCTTGTAGAAAGAACACCTCATGTTCCTTATCGAGAATCTAAACTAACTAGAATCCTC CAGGATTCTCTTGGAGGGCGTACAAGAACATCTATAATTGCAACAATTTCTCCTGCATCT CTCAATCTTGAGGAAACTCTGAGTACATTGGAATATGCTCATAGAGCAAAGAACATATTG AATAAGCCTGAAGTGAATCAGAAACTCACCAAAAAAGCTCTTATTAAGGAGTATACGGAG GAGATAGAACGTTTAAAACGAGATCTTGCTGCAGCCCGTGAGAAAAATGGAGTGTATATT TCTGAAGAAAATTTTAGAGTCATGAGTGGAAAATTAACTGTTCAAGAAGAGCAGATTGTA GAATTGATTGAAAAAATTGGTGCTGTTGAGGAGGAGCTGAATAGGGTTACAGAGTTGTTT ATGGATAATAAAAATGAACTTGACCAGTGTAAATCTGACCTGCAAAATAAAACACAAGAA CTTGAAACCACTCAAAAACATTTGCAAGAAACTAAATTACAACTTGTTAAAGAAGAATAT ATCACATCAGCTTTGGAAAGTACTGAGGAGAAACTTCATGATGCTGCCAGCAAGCTGCTT AACACAGTTGAAGAAACTACAAAAGATGTATCTGGTCTCCATTCCAAACTGGATCGTAAG AAGGCAGTTGACCAACACAATGCAGAAGCTCAGGATATTTTTGGCAAAAACCTGAATAGT CTGTTTAATAATATGGAAGAATTAATTAAGGATGGCAGCTCAAAGCAAAAGGCCATGCTA GAAGTACATAAGACCTTATTTGGTAATCTGCTGTCTTCCAGTGTCTCTGCATTAGATACC ATTACTACAGTAGCACTTGGATCTCTCACATCTATTCCAGAAAATGTGTCTACTCATGTT TCTCAGATTTTTAATATGATACTAAAAGAACAATCATTAGCAGCAGAAAGTAAAACTGTA CTACAGGAATTGATTAATGTACTCAAGACTGATCTTCTAAGTTCACTGGAAATGATTTTA TCCCCAACTGTGGTGTCTATACTGAAAATCAATAGTCAACTAAAGCATATTTTCAAGACT TCATTGACAGTGGCCGATAAGATAGAAGATCAAAAAAAAAGGAACTCAGATGGCTTTCTC AGTATACTGTGTAACAATCTACATGAACTACAAGAAAATACCATTTGTTCCTTGGTTGAG TCACAAAAGCAATGTGGAAACCTAACTGAAGACCTGAAGACAATAAAGCAGACCCATTCC CAGGAACTTTGCAAGTTAATGAATCTTTGGACAGAGAGATTCTGTGCTTTGGAGGAAAAG TGTGAAAATATACAGAAACCACTTAGTAGTGTCCAGGAAAATATACAGCAGAAATCTAAG GATATAGTCAACAAAATGACTTTTCACAGTCAAAAATTTTGTGCTGATTCTGATGGCTTC TCACAGGAACTCAGAAATTTTAACCAAGAAGGTACAAAATTGGTTGAAGAATCTGTGAAA CACTCTGATAAACTCAATGGCAACCTGGAAAAAATATCTCAAGAGACTGAACAGAGATGT GAATCTCTGAACACAAGAACAGTTTATTTTTCTGAACAGTGGGTATCTTCCTTAAATGAA AGGGAACAGGAACTTCACAACTTATTGGAGGTTGTAAGCCAATGTTGTGAGGCTTCAAGT TCAGACATCACTGAGAAATCAGATGGACGTAAGGCAGCTCATGAGAAACAGCATAACATT TTTCTTGATCAGATGACTATTGATGAAGATAAATTGATAGCACAAAATCTAGAACTTAAT GAAACCATAAAAATTGGTTTGACTAAGCTTAATTGCTTTCTGGAACAGGATCTGAAACTG GATATCCCAACAGGTACGACACCACAGAGGAAAAGTTATTTATACCCATCAACACTGGTA AGAACTGAACCACGTGAACATCTCCTTGATCAGCTGAAAAGGAAACAGCCTGAGCTGTTA ATGATGCTAAACTGTTCAGAAAACAACAAAGAAGAGACAATTCCGGATGTGGATGTAGAA GAGGCAGTTCTGGGGCAGTATACTGAAGAACCTCTAAGTCAAGAGCCATCTGTAGATGCT GGTGTGGATTGTTCATCAATTGGCGGGGTTCCATTTTTCCAGCATAAAAAATCACATGGA AAAGACAAAGAAAACAGAGGCATTAACACACTGGAGAGGTCTAAAGTGGAAGAAACTACA GAGCACTTGGTTACAAAGAGCAGATTACCTCTGCGAGCCCAGATCAACCTTTAA PF00225 Kinesin component microtubule associated complex component protein complex function ATP binding function binding function motor activity function microtubule motor activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding process organelle organization and biogenesis process cytoskeleton organization and biogenesis process microtubule-based process process physiological process process microtubule-based movement process cellular physiological process process cell organization and biogenesis "
drug:(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE	" experimental This compound belongs to the penems. These are organic heterocyclic compounds containing a penem moiety, which is a 2,3-didehydropenam derivative. Penems Organic Compounds Heterocyclic Compounds Lactams Beta Lactams Thiazolecarboxylic Acids Thiazolines Tertiary Carboxylic Acid Amides Hemiaminals Azetidines Tertiary Amines Carboxylic Acid Esters Enolates Carboxylic Acids Ethers Polyamines Aminals tertiary carboxylic acid amide thiazole meta-thiazoline carboxylic acid ester carboxamide group tertiary amine azetidine hemiaminal aminal polyamine ether carboxylic acid enolate carboxylic acid derivative amine organonitrogen compound logP 1.83 ALOGPS logS -2.3 ALOGPS Water Solubility 1.43e+00 g/l ALOGPS logP 0.74 ChemAxon IUPAC Name propyl (5S,6S)-6-[(1R)-1-(acetyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate ChemAxon Traditional IUPAC Name propyl (5S,6S)-6-[(1R)-1-(acetyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate ChemAxon Molecular Weight 299.343 ChemAxon Monoisotopic Weight 299.082743349 ChemAxon SMILES [H][C@](C)(OC(C)=O)[C@@]1([H])C(=O)[N@]2C(=CS[C@@]12[H])C(=O)OCCC ChemAxon Molecular Formula C13H17NO5S ChemAxon InChI InChI=1S/C13H17NO5S/c1-4-5-18-13(17)9-6-20-12-10(11(16)14(9)12)7(2)19-8(3)15/h6-7,10,12H,4-5H2,1-3H3/t7-,10+,12+/m1/s1 ChemAxon InChIKey InChIKey=NEPDBQXSCUYOPA-VHRDEZTHSA-N ChemAxon Polar Surface Area (PSA) 72.91 ChemAxon Refractivity 73.22 ChemAxon Polarizability 30.38 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 15.1 ChemAxon pKa (strongest basic) -6.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6323187 PubChem Substance 99443375 ChemSpider 4883308 PDB 1PN BE0001322 Signal peptidase I Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Signal peptidase I Intracellular trafficking, secretion, and vesicular transport Cleavage of hydrophobic, N-terminal signal or leader sequences from secreted and periplasmic proteins lepB Cell inner membrane; multi-pass membrane protein 4-22 59-77 7.43 35961.0 Escherichia coli (strain K12) GenBank Gene Database K00426 GenBank Protein Database 146600 UniProtKB P00803 UniProt Accession LEP_ECOLI EC 3.4.21.89 Leader peptidase I SPase I >Signal peptidase I MANMFALILVIATLVTGILWCVDKFFFAPKRRERQAAAQAAAGDSLDKATLKKVAPKPGW LETGASVFPVLAIVLIVRSFIYEPFQIPSGSMMPTLLIGDFILVEKFAYGIKDPIYQKTL IETGHPKRGDIVVFKYPEDPKLDYIKRAVGLPGDKVTYDPVSKELTIQPGCSSGQACENA LPVTYSNVEPSDFVQTFSRRNGGEATSGFFEVPKNETKENGIRLSERKETLGDVTHRILT VPIAQDQVGMYYQQPGQQLATWIVPPGQYFMMGDNRDNSADSRYWGFVPEANLVGRATAI WMSFDKQEGEWPTGLRLSRIGGIH >972 bp ATGGCGAATATGTTTGCCCTGATTCTGGTGATTGCCACACTGGTGACGGGCATTTTATGG TGCGTGGATAAATTCTTTTTCGCACCTAAACGGCGGGAACGTCAGGCAGCGGCGCAGGCG GCTCGGGACTCACTGGATAAAGCAACGTTGAAAAAGGTTGCGCCGAAGCCTGGCTGGCTG GAAACCGGTGCTTCTGTTTTTCCGGTACTGGCTATCGTATTGATTGTGCGTTCGTTTATT TATGAACCGTTCCAGATCCCGTCAGGTTCGATGATGCCGACTCTGTTAATTGGTGATTTT ATTCTGGTAGAGAAGTTTGCTTATGGCATTAAAGATCCTATCTACCAGAAAACGCTGATC GAAAACGGTCATCCGAAACGCGGCGATATCGTGGTCTTTAAATATCCGGAAGATCCAAAG CTTGATTACATCAAGCGCGCGGTCGGTTTACCGGGCGATAAAGTCACTTACGATCCGGTC TCAAAAGAGCTGACGATTCAACCGGGATGCAGTTCCGGCCAGGCGTGTGAAAACGCGCTG CCGGCTACCTACTCAAACGTGGAACCGAGCGATTTCGTTCAGACCTTCTCACGCCGTAAT GGTGGGGAAGCGACCAGCGGATTCTTTGAAGTGCCGAAAAACGAAACCAAAGAAAATGGA ATTCGTCTTTCCGAGCGTAAAGAGACACTGGGTGATGTGACGCACCGCATTCTGACAGTG CCGATTGCGCAGGATCAGGTGGGGATGTATTACCAGCAGCCAGGGCAACAACTGGCAACC TGGATTGTTCCTCCGGGACAATACTTCATGATGGGCGACAACCGCGACAACAGCGCGGAC AGCCGTTACTGGGGCTTTGTGCCGGAAGCGAATCTGGTCGGTCGGGCAACGGCTATCTGG ATGAGCTTCGATAAGCAAGAAGGCGAATGGCCGACTGGTCTGCGCTTAAGTCGCATTGGC GGCATCCATTAA PF00717 Peptidase_S24 component cell component membrane function hydrolase activity function peptidase activity function serine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE	" experimental This compound belongs to the ketosteroids. These are steroid derivatives comprising a ketone group attached to steroid skeleton. Ketosteroids Organic Compounds Lipids Steroids and Steroid Derivatives Ketosteroids Estrogens and Derivatives Hydroxysteroids Other Steroids and Derivatives Benzylethers Cyclohexanones Fluorobenzenes Aryl Fluorides Secondary Alcohols Cyclic Alcohols and Derivatives Dialkyl Ethers Polyamines Organofluorides benzylether cyclohexanone fluorobenzene benzene aryl halide aryl fluoride cyclic alcohol ketone secondary alcohol ether polyamine dialkyl ether organofluoride carbonyl group alcohol organohalogen logP 4.39 ALOGPS logS -5.5 ALOGPS Water Solubility 1.55e-03 g/l ALOGPS logP 5.07 ChemAxon IUPAC Name (1S,2S,7S,10R,11S,14S,15R)-15-{2-[(3,5-difluorophenyl)methoxy]ethyl}-14-hydroxy-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one ChemAxon Traditional IUPAC Name (1S,2S,7S,10R,11S,14S,15R)-15-{2-[(3,5-difluorophenyl)methoxy]ethyl}-14-hydroxy-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one ChemAxon Molecular Weight 446.5697 ChemAxon Monoisotopic Weight 446.263251428 ChemAxon SMILES [H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12CCOCC1=CC(F)=CC(F)=C1 ChemAxon Molecular Formula C27H36F2O3 ChemAxon InChI InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1 ChemAxon InChIKey InChIKey=AJODXHGZHBERGJ-JLYQOUBASA-N ChemAxon Polar Surface Area (PSA) 46.53 ChemAxon Refractivity 119.93 ChemAxon Polarizability 48.99 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.69 ChemAxon pKa (strongest basic) -2.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 16750073 PubChem Substance 99444188 ChemSpider 20581191 PDB ENM BE0000132 Androgen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Androgen receptor Involved in DNA binding The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Activated, but not phosphorylated, by HIPK3 AR Xq11.2-q12 Nucleus None 6.38 98990.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:644 GenAtlas AR GeneCards AR GenBank Gene Database M20132 GenBank Protein Database 178628 IUPHAR 628 Guide to Pharmacology 107 UniProtKB P10275 UniProt Accession ANDR_HUMAN Dihydrotestosterone receptor >Androgen receptor MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQ QQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSA LECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLK DILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKA VSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKS TEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSR DYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGP GSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPY GYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLE TARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRND CTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLT VSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAK ALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRM YSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDR IIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIIS VQVPKILSGKVKPIYFHTQ >2760 bp ATGGAAGTGCAGTTAGGGCTGGGAAGGGTCTACCCTCGGCCGCCGTCCAAGACCTACCGA GGAGCTTTCCAGAATCTGTTCCAGAGCGTGCGCGAAGTGATCCAGAACCCGGGCCCCAGG CACCCAGAGGCCGCGAGCGCAGCACCTCCCGGCGCCAGTTTGCTGCTGCTGCAGCAGCAG CAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAGCAAGAGACT AGCCCCAGGCAGCAGCAGCAGCAGCAGGGTGAGGATGGTTCTCCCCAAGCCCATCGTAGA GGCCCCACAGGCTACCTGGTCCTGGATGAGGAACAGCAACCTTCACAGCCGCAGTCGGCC CTGGAGTGCCACCCCGAGAGAGGTTGCGTCCCAGAGCCTGGAGCCGCCGTGGCCGCCAGC AAGGGGCTGCCGCAGCAGCTGCCAGCACCTCCGGACGAGGATGACTCAGCTGCCCCATCC ACGTTGTCCCTGCTGGGCCCCACTTTCCCCGGCTTAAGCAGCTGCTCCGCTGACCTTAAA GACATCCTGAGCGAGGCCAGCACCATGCAACTCCTTCAGCAACAGCAGCAGGAAGCAGTA TCCGAAGGCAGCAGCAGCGGGAGAGCGAGGGAGGCCTCGGGGGCTCCCACTTCCTCCAAG GACAATTACTTAGGGGGCACTTCGACCATTTCTGACAACGCCAAGGAGTTGTGTAAGGCA GTGTCGGTGTCCATGGGCCTGGGTGTGGAGGCGTTGGAGCATCTGAGTCCAGGGGAACAG CTTCGGGGGGATTGCATGTACGCCCCACTTTTGGGAGTTCCACCCGCTGTGCGTCCCACT CCTTGTGCCCCATTGGCCGAATGCAAAGGTTCTCTGCTAGACGACAGCGCAGGCAAGAGC ACTGAAGATACTGCTGAGTATTCCCCTTTCAAGGGAGGTTACACCAAAGGGCTAGAAGGC GAGAGCCTAGGCTGCTCTGGCAGCGCTGCAGCAGGGAGCTCCGGGACACTTGAACTGCCG TCTACCCTGTCTCTCTACAAGTCCGGAGCACTGGACGAGGCAGCTGCGTACCAGAGTCGC GACTACTACAACTTTCCACTGGCTCTGGCCGGACCGCCGCCCCCTCCGCCGCCTCCCCAT CCCCACGCTCGCATCAAGCTGGAGAACCCGCTGGACTACGGCAGCGCCTGGGCGGCTGCG GCGGCGCAGTGCCGCTATGGGGACCTGGCGAGCCTGCATGGCGCGGGTGCAGCGGGACCC GGTTCTGGGTCACCCTCAGCCGCCGCTTCCTCATCCTGGCACACTCTCTTCACAGCCGAA GAAGGCCAGTTGTATGGACCGTGTGGTGGTGGTGGGGGTGGTGGCGGCGGCGGCGGCGGC GGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGGCGAGGCGGGAGCTGTAGCCCCCTAC GGCTACACTCGGCCCCCTCAGGGGCTGGCGGGCCAGGAAAGCGACTTCACCGCACCTGAT GTGTGGTACCCTGGCGGCATGGTGAGCAGAGTGCCCTATCCCAGTCCCACTTGTGTCAAA AGCGAAATGGGCCCCTGGATGGATAGCTACTCCGGACCTTACGGGGACATGCGTTTGGAG ACTGCCAGGGACCATGTTTTGCCCATTGACTATTACTTTCCACCCCAGAAGACCTGCCTG ATCTGTGGAGATGAAGCTTCTGGGTGTCACTATGGAGCTCTCACATGTGGAAGCTGCAAG GTCTTCTTCAAAAGAGCCGCTGAAGGGAAACAGAAGTACCTGTGCGCCAGCAGAAATGAT TGCACTATTGATAAATTCCGAAGGAAAAATTGTCCATCTTGTCGTCTTCGGAAATGTTAT GAAGCAGGGATGACTCTGGGAGCCCGGAAGCTGAAGAAACTTGGTAATCTGAAACTACAG GAGGAAGGAGAGGCTTCCAGCACCACCAGCCCCACTGAGGAGACAACCCAGAAGCTGACA GTGTCACACATTGAAGGCTATGAATGTCAGCCCATCTTTCTGAATGTCCTGGAAGCCATT GAGCCAGGTGTAGTGTGTGCTGGACACGACAACAACCAGCCCGACTCCTTTGCAGCCTTG CTCTCTAGCCTCAATGAACTGGGAGAGAGACAGCTTGTACACGTGGTCAAGTGGGCCAAG GCCTTGCCTGGCTTCCGCAACTTACACGTGGACGACCAGATGGCTGTCATTCAGTACTCC TGGATGGGGCTCATGGTGTTTGCCATGGGCTGGCGATCCTTCACCAATGTCAACTCCAGG ATGCTCTACTTCGCCCCTGATCTGGTTTTCAATGAGTACCGCATGCACAAGTCCCGGATG TACAGCCAGTGTGTCCGAATGAGGCACCTCTCTCAAGAGTTTGGATGGCTCCAAATCACC CCCCAGGAATTCCTGTGCATGAAAGCACTGCTACTCTTCAGCATTATTCCAGTGGATGGG CTGAAAAATCAAAAATTCTTTGATGAACTTCGAATGAACTACATCAAGGAACTCGATCGT ATCATTGCATGCAAAAGAAAAAATCCCACATCCTGCTCAAGACGCTTCTACCAGCTCACC AAGCTCCTGGACTCCGTGCAGCCTATTGCGAGAGAGCTGCATCAGTTCACTTTTGACCTG CTAATCAAGTCACACATGGTGAGCGTGGACTTTCCGGAAATGATGGCAGAGATCATCTCT GTGCAAGTGCCCAAGATCCTTTCTGGGAAAGTCAAGCCCATCTATTTCCACACCCAGTGA PF00104 Hormone_recep PF00105 zf-C4 PF02166 Androgen_recep component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function steroid binding function ligand-dependent nuclear receptor activity function androgen receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE	" experimental This compound belongs to the hydroxybenzoic acid derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid. Hydroxybenzoic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzoic Acid and Derivatives p-Chlorophenols Resorcinols o-Chlorophenols Chlorobenzenes Aryl Chlorides Ketones Carboxylic Acid Esters Dialkyl Ethers Polyamines Enols Organochlorides 4-chlorophenol 2-chlorophenol 4-halophenol resorcinol 2-halophenol chlorobenzene phenol derivative aryl halide aryl chloride ketone carboxylic acid ester dialkyl ether polyamine enol carboxylic acid derivative carbonyl group organochloride organohalogen logP 3.33 ALOGPS logS -3.4 ALOGPS Water Solubility 1.22e-01 g/l ALOGPS logP 4.03 ChemAxon IUPAC Name 12-chloro-13,15-dihydroxy-1,3,4,7,8,9,10,11-octahydro-2-benzoxacyclotridecine-1,10-dione ChemAxon Traditional IUPAC Name 12-chloro-13,15-dihydroxy-3,4,7,8,9,11-hexahydro-2-benzoxacyclotridecine-1,10-dione ChemAxon Molecular Weight 324.756 ChemAxon Monoisotopic Weight 324.076451361 ChemAxon SMILES OC1=CC(O)=C2C(CC(=O)CCC\C=C/CCOC2=O)=C1Cl ChemAxon Molecular Formula C16H17ClO5 ChemAxon InChI InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1- ChemAxon InChIKey InChIKey=AQKZYZQONWDDLS-IWQZZHSRSA-N ChemAxon Polar Surface Area (PSA) 83.83 ChemAxon Refractivity 84.12 ChemAxon Polarizability 31.33 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 7.03 ChemAxon pKa (strongest basic) -4.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11963551 PubChem Substance 99444763 ChemSpider 10137720 PDB NP4 BE0001898 Heat shock protein HSP 90-beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Heat shock protein HSP 90-beta Posttranslational modification, protein turnover, chaperones Molecular chaperone. Has ATPase activity HSP90AB1 6p12 Cytoplasm. Melanosome. Note=Identified by mass spectrometry in melanosome fractions from stage I to None 4.68 83265.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5258 GenAtlas HSP90AB1 GeneCards HSP90AB1 GenBank Gene Database M16660 GenBank Protein Database 306891 UniProtKB P08238 UniProt Accession HS90B_HUMAN HSP 84 HSP 90 >Heat shock protein HSP 90-beta MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLT DPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAG ADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTK VILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEE DKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEE YGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFIPRRAPFDLFENKKKKNNIKLYVRRV FIMDSCDELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNIVKKCLELFSELA EDKENYKKFYEAFSKNLKLGIHEDSTNRRRLSELLRYHTSQSGDEMTSLSEYVSRMKETQ KSIYYITGESKEQVANSAFVERVRKRGFEVVYMTEPIDEYCVQQLKEFDGKSLVSVTKEG LELPEDEEEKKKMEESKAKFENLCKLMKEILDKKVEKVTISNRLVSSPCCIVTSTYGWTA NMERIMKAQALRDNSTMGYMMAKKHLEINPDHPIVETLRQKAEADKNDKAVKDLVVLLFE TALLSSGFSLEDPQTHSNRIYRMIKLGLGIDEDEVAAEEPNAAVPDEIPPLEGDEDASRM EEVD >2175 bp ATGCCTGAGGAAGTGCACCATGGAGAGGAGGAGGTGGAGACTTTTGCCTTTCAGGCAGAA ATTGCCCAACTCATGTCCCTCATCATCAATACCTTCTATTCCAACAAGGAGATTTTCCTT CGGGAGTTGATCTCTAATGCTTCTGATGCCTTGGACAAGATTCGCTATGAGAGCCTGACA GACCCTTCGAAGTTGGACAGTGGTAAAGAGCTGAAAATTGACATCATCCCCAACCCTCAG GAACGTACCCTGACTTTGGTAGACACAGGCATTGGCATGACCAAAGCTGATCTCATAAAT AATTTGGGAACCATTGCCAAGTCTGGTACTAAAGCATTCATGGAGGCTCTTCAGGCTGGT GCAGACATCTCCATGATTGGGCAGTTTGGTGTTGGCTTTTATTCTGCCTACTTGGTGGCA GAGAAAGTGGTTGTGATCAGAAAGCACAACGATGATGAACAGTATGCTTGGGAGTCTTCT GCTGGAGGTTCCTTCACTGTGCGTGCTGACCATGGTGAGCCCATTGGCATGGGTACCAAA GTGATCCTCCATCTTAAAGAAGATCAGACAGAGTACCTAGAAGAGAGGCGGGTCAAAGAA GTAGTGAAGAAGCATTCTCAGTTCATAGGCTATCCCATCACCCTTTATTTGGAGAAGGAA CGAGAGAAGGAAATTAGTGATGATGAGGCAGAGGAAGAGAAAGGTGAGAAAGAAGAGGAA GATAAAGATGATGAAGAAAAGCCCAAGATCGAAGATGTGGGTTCAGATGAGGAGGATGAC AGCGGTAAGGATAAGAAGAAGAAAACTAAGAAGATCAAAGAGAAATACATTGATCAGGAA GAACTAAACAAGACCAAGCCTATTTGGACCAGAAACCCTGATGACATCACCCAAGAGGAG TATGGAGAATTCTACAAGAGCCTCACTAATGACTGGGAAGACCACTTGGCAGTCAAGCAC TTTTCTGTAGAAGGTCAGTTGGAATTCAGGGCATTGCTATTTATTCCTCGTCGGGCTCCC TTTGACCTTTTTGAGAACAAGAAGAAAAAGAACAACATCAAACTCTATGTCCGCCGTGTG TTCATCATGGACAGCTGTGATGAGTTGATACCAGAGTATCTCAATTTTATCCGTGGTGTG GTTGACTCTGAGGATCTGCCCCTGAACATCTCCCGAGAAATGCTCCAGCAGAGCAAAATC TTGAAAGTCATTCGCAAAAACATTGTTAAGAAGTGCCTTGAGCTCTTCTCTGAGCTGGCA GAAGACAAGGAGAATTACAAGAAATTCTATGAGGCATTCTCTAAAAATCTCAAGCTTGGA ATCCACGAAGACTCCACTAACCGCCGCCGCCTGTCTGAGCTGCTGCGCTATCATACCTCC CAGTCTGGAGATGAGATGACATCTCTGTCAGAGTATGTTTCTCGCATGAAGGAGACACAG AAGTCCATCTATTACATCACTGGTGAGAGCAAAGAGCAGGTGGCCAACTCAGCTTTTGTG GAGCGAGTGCGGAAACGGGGCTTCGAGGTGGTATATATGACCGAGCCCATTGACGAGTAC TGTGTGCAGCAGCTCAAGGAATTTGATGGGAAGAGCCTGGTCTCAGTTACCAAGGAGGGT CTGGAGCTGCCTGAGGATGAGGAGGAGAAGAAGAAGATGGAAGAGAGCAAGGCAAAGTTT GAGAACCTCTGCAAGCTCATGAAAGAAATCTTAGATAAGAAGGTTGAGAAGGTGACAATC TCCAATAGACTTGTGTCTTCACCTTGCTGCATTGTGACCAGCACCTACGGCTGGACAGCC AATATGGAGCGGATCATGAAAGCCCAGGCACTTCGGGACAACTCCACCATGGGCTATATG ATGGCCAAAAAGCACCTGGAGATCAACCCTGACCACCCCATTGTGGAGACGCTGCGGCAG AAGGCTGAGGCCGACAAGAATGATAAGGCAGTTAAGGACCTGGTGGTGCTGCTGTTTGAA ACCGCCCTGCTATCTTCTGGCTTTTCCCTTGAGGATCCCCAGACCCACTCCAACCGCATC TATCGCATGATCAAGCTAGGTCTAGGTATTGATGAAGATGAAGTGGCAGCAGAGGAACCC AATGCTGCAGTTCCTGATGAGATCCCCCCTCTCGAGGGCGATGAGGATGCGTCTCGCATG GAAGAAGTCGATTAG PF02518 HATPase_c PF00183 HSP90 function unfolded protein binding function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function protein binding function ATP binding function binding process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process protein folding "
drug:(5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE	" experimental This compound belongs to the hydroxybenzoic acid derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid. Hydroxybenzoic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzoic Acid and Derivatives p-Chlorophenols Resorcinols o-Chlorophenols Chlorobenzenes Aryl Chlorides Ketones Carboxylic Acid Esters Dialkyl Ethers Polyamines Enols Organochlorides 4-chlorophenol 2-chlorophenol 4-halophenol resorcinol 2-halophenol chlorobenzene phenol derivative aryl halide aryl chloride ketone carboxylic acid ester dialkyl ether polyamine enol carboxylic acid derivative carbonyl group organochloride organohalogen logP 3.79 ALOGPS logS -3.4 ALOGPS Water Solubility 1.44e-01 g/l ALOGPS logP 4.48 ChemAxon IUPAC Name 13-chloro-14,16-dihydroxy-3,4,7,8,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,11-dione ChemAxon Traditional IUPAC Name 13-chloro-14,16-dihydroxy-4,7,8,9,10,12-hexahydro-3H-2-benzoxacyclotetradecine-1,11-dione ChemAxon Molecular Weight 338.783 ChemAxon Monoisotopic Weight 338.092101425 ChemAxon SMILES OC1=CC(O)=C2C(CC(=O)CCCC\C=C\CCOC2=O)=C1Cl ChemAxon Molecular Formula C17H19ClO5 ChemAxon InChI InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+ ChemAxon InChIKey InChIKey=YUZYDHRGGDTZLG-DUXPYHPUSA-N ChemAxon Polar Surface Area (PSA) 83.83 ChemAxon Refractivity 88.73 ChemAxon Polarizability 33.22 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 7.03 ChemAxon pKa (strongest basic) -4.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24916788 PubChem Substance 99444817 ChemSpider 22377921 PDB P2N BE0001898 Heat shock protein HSP 90-beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Heat shock protein HSP 90-beta Posttranslational modification, protein turnover, chaperones Molecular chaperone. Has ATPase activity HSP90AB1 6p12 Cytoplasm. Melanosome. Note=Identified by mass spectrometry in melanosome fractions from stage I to None 4.68 83265.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5258 GenAtlas HSP90AB1 GeneCards HSP90AB1 GenBank Gene Database M16660 GenBank Protein Database 306891 UniProtKB P08238 UniProt Accession HS90B_HUMAN HSP 84 HSP 90 >Heat shock protein HSP 90-beta MPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLT DPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAG ADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESSAGGSFTVRADHGEPIGRGTK VILHLKEDQTEYLEERRVKEVVKKHSQFIGYPITLYLEKEREKEISDDEAEEEKGEKEEE DKDDEEKPKIEDVGSDEEDDSGKDKKKKTKKIKEKYIDQEELNKTKPIWTRNPDDITQEE YGEFYKSLTNDWEDHLAVKHFSVEGQLEFRALLFIPRRAPFDLFENKKKKNNIKLYVRRV FIMDSCDELIPEYLNFIRGVVDSEDLPLNISREMLQQSKILKVIRKNIVKKCLELFSELA EDKENYKKFYEAFSKNLKLGIHEDSTNRRRLSELLRYHTSQSGDEMTSLSEYVSRMKETQ KSIYYITGESKEQVANSAFVERVRKRGFEVVYMTEPIDEYCVQQLKEFDGKSLVSVTKEG LELPEDEEEKKKMEESKAKFENLCKLMKEILDKKVEKVTISNRLVSSPCCIVTSTYGWTA NMERIMKAQALRDNSTMGYMMAKKHLEINPDHPIVETLRQKAEADKNDKAVKDLVVLLFE TALLSSGFSLEDPQTHSNRIYRMIKLGLGIDEDEVAAEEPNAAVPDEIPPLEGDEDASRM EEVD >2175 bp ATGCCTGAGGAAGTGCACCATGGAGAGGAGGAGGTGGAGACTTTTGCCTTTCAGGCAGAA ATTGCCCAACTCATGTCCCTCATCATCAATACCTTCTATTCCAACAAGGAGATTTTCCTT CGGGAGTTGATCTCTAATGCTTCTGATGCCTTGGACAAGATTCGCTATGAGAGCCTGACA GACCCTTCGAAGTTGGACAGTGGTAAAGAGCTGAAAATTGACATCATCCCCAACCCTCAG GAACGTACCCTGACTTTGGTAGACACAGGCATTGGCATGACCAAAGCTGATCTCATAAAT AATTTGGGAACCATTGCCAAGTCTGGTACTAAAGCATTCATGGAGGCTCTTCAGGCTGGT GCAGACATCTCCATGATTGGGCAGTTTGGTGTTGGCTTTTATTCTGCCTACTTGGTGGCA GAGAAAGTGGTTGTGATCAGAAAGCACAACGATGATGAACAGTATGCTTGGGAGTCTTCT GCTGGAGGTTCCTTCACTGTGCGTGCTGACCATGGTGAGCCCATTGGCATGGGTACCAAA GTGATCCTCCATCTTAAAGAAGATCAGACAGAGTACCTAGAAGAGAGGCGGGTCAAAGAA GTAGTGAAGAAGCATTCTCAGTTCATAGGCTATCCCATCACCCTTTATTTGGAGAAGGAA CGAGAGAAGGAAATTAGTGATGATGAGGCAGAGGAAGAGAAAGGTGAGAAAGAAGAGGAA GATAAAGATGATGAAGAAAAGCCCAAGATCGAAGATGTGGGTTCAGATGAGGAGGATGAC AGCGGTAAGGATAAGAAGAAGAAAACTAAGAAGATCAAAGAGAAATACATTGATCAGGAA GAACTAAACAAGACCAAGCCTATTTGGACCAGAAACCCTGATGACATCACCCAAGAGGAG TATGGAGAATTCTACAAGAGCCTCACTAATGACTGGGAAGACCACTTGGCAGTCAAGCAC TTTTCTGTAGAAGGTCAGTTGGAATTCAGGGCATTGCTATTTATTCCTCGTCGGGCTCCC TTTGACCTTTTTGAGAACAAGAAGAAAAAGAACAACATCAAACTCTATGTCCGCCGTGTG TTCATCATGGACAGCTGTGATGAGTTGATACCAGAGTATCTCAATTTTATCCGTGGTGTG GTTGACTCTGAGGATCTGCCCCTGAACATCTCCCGAGAAATGCTCCAGCAGAGCAAAATC TTGAAAGTCATTCGCAAAAACATTGTTAAGAAGTGCCTTGAGCTCTTCTCTGAGCTGGCA GAAGACAAGGAGAATTACAAGAAATTCTATGAGGCATTCTCTAAAAATCTCAAGCTTGGA ATCCACGAAGACTCCACTAACCGCCGCCGCCTGTCTGAGCTGCTGCGCTATCATACCTCC CAGTCTGGAGATGAGATGACATCTCTGTCAGAGTATGTTTCTCGCATGAAGGAGACACAG AAGTCCATCTATTACATCACTGGTGAGAGCAAAGAGCAGGTGGCCAACTCAGCTTTTGTG GAGCGAGTGCGGAAACGGGGCTTCGAGGTGGTATATATGACCGAGCCCATTGACGAGTAC TGTGTGCAGCAGCTCAAGGAATTTGATGGGAAGAGCCTGGTCTCAGTTACCAAGGAGGGT CTGGAGCTGCCTGAGGATGAGGAGGAGAAGAAGAAGATGGAAGAGAGCAAGGCAAAGTTT GAGAACCTCTGCAAGCTCATGAAAGAAATCTTAGATAAGAAGGTTGAGAAGGTGACAATC TCCAATAGACTTGTGTCTTCACCTTGCTGCATTGTGACCAGCACCTACGGCTGGACAGCC AATATGGAGCGGATCATGAAAGCCCAGGCACTTCGGGACAACTCCACCATGGGCTATATG ATGGCCAAAAAGCACCTGGAGATCAACCCTGACCACCCCATTGTGGAGACGCTGCGGCAG AAGGCTGAGGCCGACAAGAATGATAAGGCAGTTAAGGACCTGGTGGTGCTGCTGTTTGAA ACCGCCCTGCTATCTTCTGGCTTTTCCCTTGAGGATCCCCAGACCCACTCCAACCGCATC TATCGCATGATCAAGCTAGGTCTAGGTATTGATGAAGATGAAGTGGCAGCAGAGGAACCC AATGCTGCAGTTCCTGATGAGATCCCCCCTCTCGAGGGCGATGAGGATGCGTCTCGCATG GAAGAAGTCGATTAG PF02518 HATPase_c PF00183 HSP90 function unfolded protein binding function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function protein binding function ATP binding function binding process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process protein folding "
drug:(5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE	" experimental This compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Naphthalenes Organic Compounds Benzenoids Acenes and Derivatives Naphthalenes Chlorobenzenes Aryl Chlorides Butenolides Carboxylic Acid Esters Enols Polyamines Organochlorides chlorobenzene aryl halide benzene 2-furanone aryl chloride dihydrofuran carboxylic acid ester enol carboxylic acid derivative polyamine organochloride organohalogen logP 5.23 ALOGPS logS -6 ALOGPS Water Solubility 3.48e-04 g/l ALOGPS logP 4.95 ChemAxon IUPAC Name (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)-2,5-dihydrofuran-2-one ChemAxon Traditional IUPAC Name (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one ChemAxon Molecular Weight 348.779 ChemAxon Monoisotopic Weight 348.055321989 ChemAxon SMILES OC1=C(C(=O)O\C1=C/C1=CC=CC2=CC=CC=C12)C1=CC=C(Cl)C=C1 ChemAxon Molecular Formula C21H13ClO3 ChemAxon InChI InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12- ChemAxon InChIKey InChIKey=PLGHLEBIWUQEPR-PDGQHHTCSA-N ChemAxon Polar Surface Area (PSA) 46.53 ChemAxon Refractivity 99.38 ChemAxon Polarizability 36.97 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 6.76 ChemAxon pKa (strongest basic) -6.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16214806 PubChem Substance 99443767 ChemSpider 22376418 PDB 973 BE0002971 UDP-N-acetylenolpyruvoylglucosamine reductase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown UDP-N-acetylenolpyruvoylglucosamine reductase Involved in UDP-N-acetylmuramate dehydrogenase activity Cell wall formation murB Cytoplasm (Probable) None 6.13 37851.0 Escherichia coli (strain K12) GenBank Gene Database M10123 UniProtKB P08373 UniProt Accession MURB_ECOLI EC 1.1.1.158 UDP-N- acetylmuramate dehydrogenase >UDP-N-acetylenolpyruvoylglucosamine reductase MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRG TVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQ NIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRL PKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAET AKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKS EDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS >1029 bp ATGAACCACTCCTTAAAACCCTGGAACACATTTGGCATTGATCATAATGCTCAGCACATT GTATGTGCCGAAGACGAACAACAATTACTCAATGCCTGGCAGTATGCAACCGCAGAAGGA CAACCCGTTCTTATTCTGGGTGAAGGAAGTAATGTACTTTTTCTGGAGGACTATCGCGGC ACGGTGATCATCAACCGGATCAAAGGTATCGAAATTCATGATGAACCTGATGCGTGGTAT TTACATGTAGGAGCCGGAGAAAACTGGCATCGTCTGGTAAAATACACTTTGCAGGAAGGT ATGCCTGGTCTGGAAAATCTGGCATTAATTCCTGGTTGTGTCGGCTCATCACCTATCCAG AATATTGGTGCTTATGGCGTAGAATTACAGCGAGTTTGCGCTTATGTTGATTCTGTTGAA CTGGCGACAGGCAAGCAAGTGCGCTTAACTGCCAAAGAGTGCCGTTTTGGCTATCGCGAC AGTATTTTTAAACATGAATACCAGGACCGCTTCGCTATTGTAGCCGTAGGTCTGCGTCTG CCAAAAGAGTGGCAACCTGTACTAACGTATGGTGACTTAACTCGTCTGGATCCTACAACA GTAACGCCACAGCAAGTATTTAATGCGGTGTGTCATATGCGCACCACCAAACTCCCTGAT CCAAAAGTGAATGGCAATGCCGGTAGTTTCTTCAAAAACCCTGTTGTATCTGCCGAAACG GCTAAAGCATTACTGTCACAATTTCCAACAGCACCAAATTACCCCCAGGCGGATGGTTCA GTAAAACTGGCAGCAGGTTGGCTTATCGATCAGTGCCAGCTAAAAGGGATGCAAATAGGT GGGGCTGCGGTGCACCGTCAACAGGCGTTAGTTCTCATTAATGAAGACAATGCAAAAAGC GAAGATGTTGTACAGCTGGCGCATCATGTAAGACAGAAAGTTGGTGAAAAATTTAATGTC TGGCTTGAGCCTGAAGTCCGCTTTATTGGTGCATCAGGTGAAGTGAGCGCAGTGGAGACA ATTTCATGA PF01565 FAD_binding_4 PF02873 MurB_C function UDP-N-acetylmuramate dehydrogenase activity function oxidoreductase activity function oxidoreductase activity, acting on CH-OH group of donors function oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor function catalytic activity process peptidoglycan metabolism process metabolism process peptidoglycan biosynthesis process cellular metabolism process macromolecule metabolism process generation of precursor metabolites and energy process electron transport process carbohydrate metabolism process physiological process process cellular carbohydrate metabolism "
drug:(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE	" experimental This compound belongs to the phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Phenylpyrimidines Organic Compounds Heterocyclic Compounds Diazines Pyrimidines and Pyrimidine Derivatives Pyrazolopyrimidines Aminopyrimidines and Derivatives Bromobenzenes Pyridines and Derivatives Aryl Bromides Pyrazoles Polyamines Secondary Amines Organobromides pyrazolopyrimidine bromobenzene aminopyrimidine benzene aryl bromide pyridine aryl halide pyrazole azole polyamine secondary amine amine organobromide organohalogen organonitrogen compound logP 1.06 ALOGPS logS -5.4 ALOGPS Water Solubility 1.51e-03 g/l ALOGPS logP 0.65 ChemAxon IUPAC Name 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-1,4,8000000$l^{5}-pyrazolo[1,5-a]pyrimidin-8-ylium ChemAxon Traditional IUPAC Name 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-1,4,8000000$l^{5}-pyrazolo[1,5-a]pyrimidin-8-ylium ChemAxon Molecular Weight 381.249 ChemAxon Monoisotopic Weight 380.051083152 ChemAxon SMILES BrC1=CC=CC(=C1)C1=NC2=[N+](NC=C2)C(NCC2=CC=NC=C2)=C1 ChemAxon Molecular Formula C18H15BrN5 ChemAxon InChI InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1 ChemAxon InChIKey InChIKey=WSIQKQLAGWVKSL-UHFFFAOYSA-O ChemAxon Polar Surface Area (PSA) 57.7 ChemAxon Refractivity 118.71 ChemAxon Polarizability 36.91 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.65 ChemAxon pKa (strongest basic) 5.02 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5327130 PubChem Substance 99444066 ChemSpider 4484380 PDB CT6 BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE	" experimental This compound belongs to the fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring. Fluorobenzenes Organic Compounds Benzenoids Benzene and Substituted Derivatives Halobenzenes Aryl Fluorides Thiazolines Furans Tetrazoles Polyamines Carboxylic Acid Amides Organofluorides aryl fluoride aryl halide azole tetrazole meta-thiazoline furan carboxamide group polyamine carboxylic acid derivative organohalogen organofluoride amine organonitrogen compound logP 2.56 ALOGPS logS -3.5 ALOGPS Water Solubility 1.14e-01 g/l ALOGPS logP 2.66 ChemAxon IUPAC Name (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-4,5-dihydro-1,3-thiazol-4-one ChemAxon Traditional IUPAC Name (5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4-one ChemAxon Molecular Weight 398.414 ChemAxon Monoisotopic Weight 398.096122649 ChemAxon SMILES [H][C@@](NC1=NC(=O)\C(S1)=C\C1=CC=C(CC)O1)(C1=NN=NN1)C1=CC=C(F)C=C1 ChemAxon Molecular Formula C18H15FN6O2S ChemAxon InChI InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1 ChemAxon InChIKey InChIKey=BKZOQCGDCHOGOQ-MZLJFPOFSA-N ChemAxon Polar Surface Area (PSA) 109.06 ChemAxon Refractivity 105.81 ChemAxon Polarizability 38.64 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.94 ChemAxon pKa (strongest basic) -0.63 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PDB VXR BE0001478 Genome polyprotein HCV # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Genome polyprotein Involved in structural molecule activity NS5B is a RNA-dependent RNA polymerase that plays an essential role in the virus replication Core protein p21:Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass membrane protein 169-189 359-379 726-746 758-778 783-803 814-834 882-902 929-949 1658-1678 1806-1826 1829-1849 1851-1871 1882-1902 2990-3010 8.14 327196.0 HCV GenBank Gene Database M58335 GenBank Protein Database 329771 UniProtKB P26663 UniProt Accession POLG_HCVBK Capsid protein C Core protein p19 EC 2.7.7.48 EC 3.4.21.98 EC 3.4.22.- EC 3.6.1.- EC 3.6.1.15 Envelope glycoprotein E1 Envelope glycoprotein E2 Genome polyprotein [Contains: Core protein p21 gp32 gp35 gp68 gp70 Hepacivirin Non-structural protein 4A Non-structural protein 4B Non-structural protein 5A NS1 NS3P NS4A NS4B NS5A NS5B p21 p23 p27 p56 p68] p7 p70 p8 Protease NS2-3 RNA-directed RNA polymerase Serine protease/NTPase/helicase NS3 >Genome polyprotein [Contains: Core protein p21 MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRAPRKTSERSQPRG RRQPIPKARRPEGRTWAQPGYPWPLYGNEGLGWAGWLLSPRGSRPSWGPTDPRRRSRNLG KVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLA LLSCLTTPASAYEVHNVSGIYHVTNDCSNASIVYEAADLIMHTPGCVPCVREGNSSRCWV ALTPTLAARNVTIPTTTIRRHVDLLVGAAAFCSAMYVGDLCGSVFLVSQLFTFSPRRHVT LQDCNCSIYPGHVSGHRMAWDMMMNWSPTTALVVSQLLRIPQAVVDMVAGAHWGVLAGLA YYSMAGNWAKVLIVMLLFAGVDGDTHVTGGAQAKTTNRLVSMFASGPSQKIQLINTNGSW HINRTALNCNDSLQTGFLAALFYTHSFNSSGCPERMAQCRTIDKFDQGWGPITYAESSRS DQRPYCWHYPPPQCTIVPASEVCGPVYCFTPSPVVVGTTDRFGVPTYRWGENETDVLLLN NTRPPQGNWFGCTWMNSTGFTKTCGGPPCNIGGVGNNTLTCPTDCFRKHPEATYTKCGSG PWLTPRCMVDYPYRLWHYPCTVNFTIFKVRMYVGGVEHRLNAACNWTRGERCDLEDRDRP ELSPLLLSTTEWQVLPCSFTTLPALSTGLIHLHQNIVDVQYLYGIGSAVVSFAIKWEYVL LLFLLLADARVCACLWMMLLIAQAEAALENLVVLNSASVAGAHGILSFLVFFCAAWYIKG RLVPGATYALYGVWPLLLLLLALPPRAYAMDREMAASCGGAVFVGLVLLTLSPYYKVFLA RLIWWLQYFTTRAEADLHVWIPPLNARGGRDAIILLMCAVHPELIFDITKLLIAILGPLM VLQAGITRVPYFVRAQGLIHACMLVRKVAGGHYVQMAFMKLGALTGTYIYNHLTPLRDWP RAGLRDLAVAVEPVVFSDMETKIITWGADTAACGDIILGLPVSARRGKEILLGPADSLEG RGLRLLAPITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWT VYHGAGSKTLAAPKGPITQMYTNVDQDLVGWPKPPGARSLTPCTCGSSDLYLVTRHADVI PVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPFGHAVGIFRAAVCTRGVAKAVDFVPVES METTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAA TLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHS TDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAI PIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDAL MTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYR FVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWES VFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHG PTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTSTWVLVGGVLAALAAYCLTTGSV VIVGRIILSGRPAIVPDRELLYQEFDEMEECASHLPYIEQGMQLAEQFKQKALGLLQTAT KQAEAAAPVVESKWRALETFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTASITSP LTTQSTLLFNILGGWVAAQLAPPSAASAFVGAGIAGAAVGSIGLGKVLVDILAGYGAGVA GALVAFKVMSGEMPSTEDLVNLLPAILSPGALVVGVVCAAILRRHVGPGEGAVQWMNRLI AFASRGNHVSPTHYVPESDAAARVTQILSSLTITQLLKRLHQWINEDCSTPCSGSWLRDV WDWICTVLTDFKTWLQSKLLPQLPGVPFFSCQRGYKGVWRGDGIMQTTCPCGAQITGHVK NGSMRIVGPKTCSNTWHGTFPINAYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFH YVTGMTTDNVKCPCQVPAPEFFSEVDGVRLHRYAPACRPLLREEVTFQVGLNQYLVGSQL PCEPEPDVAVLTSMLTDPSHITAETAKRRLARGSPPSLASSSASQLSAPSLKATCTTHHV SPDADLIEANLLWRQEMGGNITRVESENKVVVLDSFDPLRAEEDEREVSVPAEILRKSKK FPAAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPIKAPPIPPPRRKRTVVLTESSV SSALAELATKTFGSSESSAVDSGTATALPDQASDDGDKGSDVESYSSMPPLEGEPGDPDL SDGSWSTVSEEASEDVVCCSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATT SRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKF GYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIV FPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDT RCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRA SGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTE AMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETAR HTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQ IIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATC GKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYHSLSRARPRWFMLCLLLLSV GVGIYLLPNR >9033 bp ATGAGCACGAATCCTAAACCTCAAAGAAAAACCAAACGTAACACCAACCGCCGCCCACAG GACGTCAAGTTCCCGGGCGGTGGTCAGATCGTTGGTGGAGTTTACCTGTTGCCGCGCAGG GGCCCCAGGTTGGGTGTGCGCGCGCCCAGGAAGACTTCCGAGCGGTCGCAACCTCGTGGA AGGCGACAACCTATCCCCAAGGCTCGCCGGCCCGAGGGCAGGACCTGGGCTCAGCCCGGG TACCCTTGGCCTCTCTATGGCAATGAGGGCTTAGGGTGGGCAGGATGGCTCCTGTCACCC CGCGGCTCCCGGCCTAGTTGGGGCCCCACGGACCCCCGGCGTAGGTCGCGTAATTTGGGT AAGGTCATCGATACCCTCACATGCGGCTTCGCCGATCTCATGGGGTACATTCCGCTCGTC GGCGCCCCCCTGGGGGGCGCTGCCAGGGCCCTGGCACATGGTGTCCGGGTTCTGGAGGAC GGCGTGAACTATGCAACAGGGAATCTGCCCGGTTGCTCTTTTTCTATCTTCCTCTTGGCT CTGCTGTCCTGCCTGACCACCCCAGCTTCCGCTTACGAAGTGCACAACGTGTCCGGGATA TATCATGTCACGAACGACTGCTCCAACGCAAGCATTGTGTATGAGGCAGCGGACTTGATC ATGCATACTCCTGGGTGCGTGCCCTGCGTTCGGGAAGGCAACTCCTCCCGCTGCTGGGTA GCGCTCACTCCCACGCTCGCAGCCAGGAACGTCACCATCCCCACCACGACGATACGACGC CACGTCGATCTGCTCGTTGGGGCGGCTGCTTTCTGTTCCGCTATGTACGTGGGGGACCTC TGCGGATCTGTTTTCCTCGTCTCTCAGCTGTTCACCTTCTCGCCTCGCCGGCATGTGACA TTACAGGACTGTAACTGCTCAATTTATCCCGGCCATGTGTCGGGTCACCGTATGGCTTGG GACATGATGATGAACTGGTCGCCCACAACAGCCCTAGTGGTGTCGCAGTTACTCCGGATC CCACAAGCCGTCGTGGACATGGTGGCGGGGGCCCACTGGGGAGTCCTGGCGGGCCTTGCC TACTATTCCATGGCGGGGAACTGGGCTAAGGTTCTGATTGTGATGCTACTTTTTGCTGGC GTTGACGGGGATACCCACGTGACAGGGGGGGCGCAAGCCAAAACCACCAACAGGCTCGTG TCCATGTTCGCAAGTGGGCCGTCTCAGAAAATCCAGCTTATAAACACCAATGGGAGTTGG CACATCAACAGGACTGCCCTGAACTGCAATGACTCTCTCCAGACTGGGTTTCTTGCCGCG CTGTTCTACACACATAGTTTCAACTCGTCCGGGTGCCCAGAGCGCATGGCCCAGTGCCGC ACCATTGACAAGTTCGACCAGGGATGGGGTCCCATTACTTATGCTGAGTCTAGCAGATCA GACCAGAGGCCATATTGCTGGCACTACCCACCTCCACAATGTACCATCGTACCTGCGTCG GAGGTGTGCGGCCCAGTGTACTGCTTCACCCCAAGCCCTGTCGTCGTGGGGACGACCGAT CGTTTCGGTGTCCCTACGTATAGATGGGGGGAGAACGAGACTGACGTGCTGCTGCTCAAC AACACGCGGCCGCCGCAAGGCAACTGGTTCGGCTGCACATGGATGAATAGCACCGGGTTC ACCAAGACATGTGGGGGGCCCCCGTGTAACATCGGGGGGGTCGGCAACAACACCCTGACC TGCCCCACGGACTGCTTCCGGAAGCACCCCGAGGCTACCTACACAAAATGTGGTTCGGGG CCTTGGCTGACACCTAGGTGCATGGTTGACTATCCATACAGGCTCTGGCATTACCCCTGC ACTGTTAACTTTACCATCTTCAAGGTTAGGATGTATGTGGGGGGGGTGGAGCACAGGCTC AATGCTGCATGCAATTGGACCCGAGGAGAGCGTTGTGACTTGGAGGACAGGGATAGGCCG GAGCTCAGCCCGCTGCTGCTGTCTACAACAGAGTGGCAGGTACTGCCCTGTTCCTTCACC ACCCTACCAGCTCTGTCCACTGGCTTGATTCACCTCCATCAGAACATCGTGGACGTGCAA TACCTATACGGTATAGGGTCAGCGGTTGTCTCCTTTGCAATCAAATGGGAGTATGTCCTG TTGCTTTTCCTTCTCCTAGCGGACGCACGTGTCTGTGCCTGCTTGTGGATGATGCTGCTG ATAGCCCAGGCCGAGGCCGCCTTGGAGAACCTGGTGGTCCTCAATTCGGCGTCTGTGGCC GGCGCACATGGCATCCTCTCCTTCCTTGTGTTCTTCTGTGCCGCCTGGTACATCAAAGGC AGGCTGGTCCCTGGGGCGACATATGCTCTTTATGGCGTGTGGCCGCTGCTCCTGCTCTTG CTGGCATTACCACCGCGAGCTTACGCCATGGACCGGGAGATGGCTGCATCGTGCGGAGGC GCGGTTTTTGTGGGTCTGGTACTCCTGACTTTGTCACCATACTACAAGGTGTTCCTCGCT AGGCTCATATGGTGGTTACAATATTTTACCACCAGAGCCGAGGCGGACTTACATGTGTGG ATCCCCCCCCTCAACGCTCGGGGAGGCCGCGATGCCATCATCCTCCTCATGTGCGCAGTC CATCCAGAGCTAATCTTTGACATCACCAAACTTCTAATTGCCATACTCGGTCCGCTCATG GTGCTCCAAGCTGGCATAACCAGAGTGCCGTACTTCGTGCGCGCTCAAGGGCTCATTCAT GCATGCATGTTAGTGCGGAAGGTCGCTGGGGGTCATTATGTCCAAATGGCCTTCATGAAG CTGGGCGCGCTGACAGGCACGTACATTTACAACCATCTTACCCCGCTACGGGATTGGCCA CGCGCGGGCCTACGAGACCTTGCGGTGGCAGTGGAGCCCGTCGTCTTCTCCGACATGGAG ACCAAGATCATCACCTGGGGAGCAGACACCGCGGCGTGTGGGGACATCATCTTGGGTCTG CCCGTCTCCGCCCGAAGGGGAAAGGAGATACTCCTGGGCCCGGCCGATAGTCTTGAAGGG CGGGGGTTGCGACTCCTCGCGCCCATCACGGCCTACTCCCAACAGACGCGGGGCCTACTT GGTTGCATCATCACTAGCCTTACAGGCCGGGACAAGAACCAGGTCGAGGGAGAGGTTCAG GTGGTTTCCACCGCAACACAATCCTTCCTGGCGACCTGCGTCAACGGCGTGTGTTGGACC GTTTACCATGGTGCTGGCTCAAAGACCTTAGCCGCGCCAAAGGGGCCAATCACCCAGATG TACACTAATGTGGACCAGGACCTCGTCGGCTGGCCCAAGCCCCCCGGGGCGCGTTCCTTG ACACCATGCACCTGTGGCAGCTCAGACCTTTACTTGGTCACGAGACATGCTGACGTCATT CCGGTGCGCCGGCGGGGCGACAGTAGGGGGAGCCTGCTCTCCCCCAGGCCTGTCTCCTAC TTGAAGGGCTCTTCGGGTGGTCCACTGCTCTGCCCCTTCGGGCACGCTGTGGGCATCTTC CGGGCTGCCGTATGCACCCGGGGGGTTGCGAAGGCGGTGGACTTTGTGCCCGTAGAGTCC ATGGAAACTACTATGCGGTCTCCGGTCTTCACGGACAACTCATCCCCCCCGGCCGTACCG CAGTCATTTCAAGTGGCCCACCTACACGCTCCCACTGGCAGCGGCAAGAGTACTAAAGTG CCGGCTGCATATGCAGCCCAAGGGTACAAGGTGCTCGTCCTCAATCCGTCCGTTGCCGCT ACCTTAGGGTTTGGGGCGTATATGTCTAAGGCACACGGTATTGACCCCAACATCAGAACT GGGGTAAGGACCATTACCACAGGCGCCCCCGTCACATACTCTACCTATGGCAAGTTTCTT GCCGATGGTGGTTGCTCTGGGGGCGCTTATGACATCATAATATGTGATGAGTGCCATTCA ACTGACTCGACTACAATCTTGGGCATCGGCACAGTCCTGGACCAAGCGGAGACGGCTGGA GCGCGGCTTGTCGTGCTCGCCACCGCTACGCCTCCGGGATCGGTCACCGTGCCACACCCA AACATCGAGGAGGTGGCCCTGTCTAATACTGGAGAGATCCCCTTCTATGGCAAAGCCATC CCCATTGAAGCCATCAGGGGGGGAAGGCATCTCATTTTCTGTCATTCCAAGAAGAAGTGC GACGAGCTCGCCGCAAAGCTGTCAGGCCTCGGAATCAACGCTGTGGCGTATTACCGGGGG CTCGATGTGTCCGTCATACCAACTATCGGAGACGTCGTTGTCGTGGCAACAGACGCTCTG ATGACGGGCTATACGGGCGACTTTGACTCAGTGATCGACTGTAACACATGTGTCACCCAG ACAGTCGACTTCAGCTTGGATCCCACCTTCACCATTGAGACGACGACCGTGCCTCAAGAC GCAGTGTCGCGCTCGCAGCGGCGGGGTAGGACTGGCAGGGGTAGGAGAGGCATCTACAGG TTTGTGACTCCGGGAGAACGGCCCTCGGGCATGTTCGATTCCTCGGTCCTGTGTGAGTGC TATGACGCGGGCTGTGCTTGGTACGAGCTCACCCCGGCCGAGACCTCGGTTAGGTTGCGG GCCTACCTGAACACACCAGGGTTGCCCGTTTGCCAGGACCACCTGGAGTTCTGGGAGAGT GTCTTCACAGGCCTCACCCATATAGATGCACACTTCTTGTCCCAGACCAAGCAGGCAGGA GACAACTTCCCCTACCTGGTAGCATACCAAGCCACGGTGTGCGCCAGGGCTCAGGCCCCA CCTCCATCATGGGATCAAATGTGGAAGTGTCTCATACGGCTGAAACCTACGCTGCACGGG CCAACACCCTTGCTGTACAGGCTGGGAGCCGTCCAGAATGAGGTCACCCTCACCCACCCC ATAACCAAATACATCATGGCATGCATGTCGGCTGACCTGGAGGTCGTCACTAGCACCTGG GTGCTGGTGGGCGGAGTCCTTGCAGCTCTGGCCGCGTATTGCCTGACAACAGGCAGTGTG GTCATTGTGGGTAGGATTATCTTGTCCGGGAGGCCGGCCATTGTTCCCGACAGGGAGCTT CTCTACCAGGAGTTCGATGAAATGGAAGAGTGCGCCTCGCACCTCCCTTACATCGAGCAG GGAATGCAGCTCGCCGAGCAATTCAAGCAGAAAGCGCTCGGGTTACTGCAAACAGCCACC AAACAAGCGGAGGCTGCTGCTCCCGTGGTGGAGTCCAAGTGGCGAGCCCTTGAGACATTC TGGGCGAAGCACATGTGGAATTTCATCAGCGGGATACAGTACTTAGCAGGCTTATCCACT CTGCCTGGGAACCCCGCAATAGCATCATTGATGGCATTCACAGCCTCTATCACCAGCCCG CTCACCACCCAAAGTACCCTCCTGTTTAACATCTTGGGGGGGTGGGTGGCTGCCCAACTC GCCCCCCCCAGCGCCGCTTCGGCTTTCGTGGGCGCCGGCATCGCCGGTGCGGCTGTTGGC AGCATAGGCCTTGGGAAGGTGCTTGTGGACATTCTGGCGGGTTATGGAGCAGGAGTGGCC GGCGCGCTCGTGGCCTTTAAGGTCATGAGCGGCGAGATGCCCTCCACCGAGGACCTGGTC AATCTACTTCCTGCCATCCTCTCTCCTGGCGCCCTGGTCGTCGGGGTCGTGTGTGCAGCA ATACTGCGTCGACACGTGGGTCCGGGAGAGGGGGCTGTGCAGTGGATGAACCGGCTGATA GCGTTCGCCTCGCGGGGTAATCATGTTTCCCCCACGCACTATGTGCCTGAGAGCGACGCC GCAGCGCGTGTTACTCAGATCCTCTCCAGCCTTACCATCACTCAGCTGCTGAAAAGGCTC CACCAGTGGATTAATGAAGACTGCTCCACACCGTGTTCCGGCTCGTGGCTAAGGGATGTT TGGGACTGGATATGCACGGTGTTGACTGACTTCAAGACCTGGCTCCAGTCCAAGCTCCTG CCGCAGCTACCTGGAGTCCCTTTTTTCTCGTGCCAACGCGGGTACAAGGGAGTCTGGCGG GGAGACGGCATCATGCAAACCACCTGCCCATGTGGAGCACAGATCACCGGACATGTCAAA AACGGTTCCATGAGGATCGTCGGGCCTAAGACCTGCAGCAACACGTGGCATGGAACATTC CCCATCAACGCATACACCACGGGCCCCTGCACACCCTCTCCAGCGCCAAACTATTCTAGG GCGCTGTGGCGGGTGGCCGCTGAGGAGTACGTGGAGGTCACGCGGGTGGGGGATTTCCAC TACGTGACGGGCATGACCACTGACAACGTAAAGTGCCCATGCCAGGTTCCGGCTCCTGAA TTCTTCTCGGAGGTGGACGGAGTGCGGTTGCACAGGTACGCTCCGGCGTGCAGGCCTCTC CTACGGGAGGAGGTTACATTCCAGGTCGGGCTCAACCAATACCTGGTTGGGTCACAGCTA CCATGCGAGCCCGAACCGGATGTAGCAGTGCTCACTTCCATGCTCACCGACCCCTCCCAC ATCACAGCAGAAACGGCTAAGCGTAGGTTGGCCAGGGGGTCTCCCCCCTCCTTGGCCAGC TCTTCAGCTAGCCAGTTGTCTGCGCCTTCCTTGAAGGCGACATGCACTACCCACCATGTC TCTCCGGACGCTGACCTCATCGAGGCCAACCTCCTGTGGCGGCAGGAGATGGGCGGGAAC ATCACCCGCGTGGAGTCGGAGAACAAGGTGGTAGTCCTGGACTCTTTCGACCCGCTTCGA GCGGAGGAGGATGAGAGGGAAGTATCCGTTCCGGCGGAGATCCTGCGGAAATCCAAGAAG TTCCCCGCAGCGATGCCCATCTGGGCGCGCCCGGATTACAACCCTCCACTGTTAGAGTCC TGGAAGGACCCGGACTACGTCCCTCCGGTGGTGCACGGGTGCCCGTTGCCACCTATCAAG GCCCCTCCAATACCACCTCCACGGAGAAAGAGGACGGTTGTCCTAACAGAGTCCTCCGTG TCTTCTGCCTTAGCGGAGCTCGCTACTAAGACCTTCGGCAGCTCCGAATCATCGGCCGTC GACAGCGGCACGGCGACCGCCCTTCCTGACCAGGCCTCCGACGACGGTGACAAAGGATCC GACGTTGAGTCGTACTCCTCCATGCCCCCCCTTGAGGGGGAACCGGGGGACCCCGATCTC AGTGACGGGTCTTGGTCTACCGTGAGCGAGGAAGCTAGTGAGGATGTCGTCTGCTGCTCA ATGTCCTACACATGGACAGGCGCCTTGATCACGCCATGCGCTGCGGAGGAAAGCAAGCTG CCCATCAACGCGTTGAGCAACTCTTTGCTGCGCCACCATAACATGGTTTATGCCACAACA TCTCGCAGCGCAGGCCTGCGGCAGAAGAAGGTCACCTTTGACAGACTGCAAGTCCTGGAC GACCACTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCTAAA CTCCTATCCGTAGAGGAAGCCTGCAAGCTGACGCCCCCACATTCGGCCAAATCCAAGTTT GGCTATGGGGCAAAGGACGTCCGGAACCTATCCAGCAAGGCCGTTAACCACATCCACTCC GTGTGGAAGGACTTGCTGGAAGACACTGTGACACCAATTGACACCACCATCATGGCAAAA AATGAGGTTTTCTGTGTCCAACCAGAGAAAGGAGGCCGTAAGCCAGCCCGCCTTATCGTA TTCCCAGATCTGGGAGTCCGTGTATGCGAGAAGATGGCCCTCTATGATGTGGTCTCCACC CTTCCTCAGGTCGTGATGGGCTCCTCATACGGATTCCAGTACTCTCCTGGGCAGCGAGTC GAGTTCCTGGTGAATACCTGGAAATCAAAGAAAAACCCCATGGGCTTTTCATATGACACT CGCTGTTTCGACTCAACGGTCACCGAGAACGACATCCGTGTTGAGGAGTCAATTTACCAA TGTTGTGACTTGGCCCCCGAAGCCAGACAGGCCATAAAATCGCTCACAGAGCGGCTTTAT ATCGGGGGTCCTCTGACTAATTCAAAAGGGCAGAACTGCGGTTATCGCCGGTGCCGCGCG AGCGGCGTGCTGACGACTAGCTGCGGTAACACCCTCACATGTTACTTGAAGGCCTCTGCA GCCTGTCGAGCTGCGAAGCTCCAGGACTGCACGATGCTCGTGAACGGAGACGACCTCGTC GTTATCTGTGAAAGCGCGGGAACCCAAGAGGACGCGGCGAGCCTACGAGTCTTCACGGAG GCTATGACTAGGTACTCCGCCCCCCCCGGGGACCCGCCCCAACCAGAATACGACTTGGAG CTGATAACATCATGTTCCTCCAATGTGTCGGTCGCCCACGATGCATCAGGCAAAAGGGTG TACTACCTCACCCGTGATCCCACCACCCCCCTAGCACGGGCTGCGTGGGAGACAGCTAGA CACACTCCAGTTAACTCCTGGCTAGGCAACATTATTATGTATGCGCCCACTTTGTGGGCA AGGATGATTCTGATGACTCACTTCTTCTCCATCCTTCTAGCGCAGGAGCAACTTGAAAAA GCCCTGGACTGCCAGATCTACGGGGCCTGTTACTCCATTGAGCCACTTGACCTACCTCAG ATCATTGAACGACTCCATGGCCTTAGCGCATTTTCACTCCATAGTTACTCTCCAGGTGAG ATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCACCCTTGCGAGTCTGGAGA CATCGGGCCAGGAGCGTCCGCGCTAGGCTACTGTCCCAGGGAGGGAGGGCCGCCACTTGT GGCAAATACCTCTTCAACTGGGCAGTAAAAACCAAACTTAAACTCACTCCAATCCCGGCT GCGTCCCGGCTGGACTTGTCCGGCTGGTTCGTTGCTGGTTACAGCGGGGGAGACATATAT CACAGCCTGTCTCGTGCCCGACCCCGTTGGTTCATGCTGTGCCTACTCCTACTTTCTGTA GGGGTAGGCATCTACCTGCTCCCCAACCGATGA PF01543 HCV_capsid PF01542 HCV_core PF01539 HCV_env PF01560 HCV_NS1 PF01538 HCV_NS2 PF01006 HCV_NS4a PF01001 HCV_NS4b PF01506 HCV_NS5a PF08300 HCV_NS5a_1a PF08301 HCV_NS5a_1b PF02907 Peptidase_S29 PF00998 RdRP_3 component viral capsid component virion component viral envelope function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity function hydrolase activity function nucleotide binding function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function transferase activity function nucleotidyltransferase activity function binding function ATP binding function transferase activity, transferring phosphorus-containing groups function serine-type peptidase activity process interaction with host process virus-host interaction process metabolism process viral life cycle process transformation of host cell by virus process cellular metabolism process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process interaction between organisms process interspecies interaction between organisms process transcription process physiological process process symbiosis, encompassing mutualism through parasitism "
drug:(5e,13e)-9,15-Dihydroxy-11-Oxoprosta-5,13-Dien-1-Oicacid	"The principal cyclooxygenase metabolite of arachidonic acid. It is released upon activation of mast cells and is also synthesized by alveolar macrophages. Among its many biological actions, the most important are its bronchoconstrictor, platelet-activating-factor-inhibitory, and cytotoxic effects. [PubChem]"
drug:(5r)-5-Amino-6-Hydroxyhexylcarbamic Acid	" experimental This compound belongs to the polyols. These are organic compounds containing more than one hydroxyl groups. Polyols Organic Compounds Organooxygen Compounds Alcohols and Polyols Polyols 1,2-Aminoalcohols Carbamic Acids Primary Alcohols Polyamines Monoalkylamines polyamine primary alcohol primary amine amine primary aliphatic amine organonitrogen compound logP -2.7 ALOGPS logS -0.83 ALOGPS Water Solubility 2.63e+01 g/l ALOGPS logP -3 ChemAxon IUPAC Name [(5S)-5-amino-6-hydroxyhexyl]carbamic acid ChemAxon Traditional IUPAC Name (5S)-5-amino-6-hydroxyhexylcarbamic acid ChemAxon Molecular Weight 176.2135 ChemAxon Monoisotopic Weight 176.116092388 ChemAxon SMILES N[C@H](CO)CCCCNC(O)=O ChemAxon Molecular Formula C7H16N2O3 ChemAxon InChI InChI=1S/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/t6-/m0/s1 ChemAxon InChIKey InChIKey=XHKWPAAHPLALGC-LURJTMIESA-N ChemAxon Polar Surface Area (PSA) 95.58 ChemAxon Refractivity 44.24 ChemAxon Polarizability 19.06 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 4.13 ChemAxon pKa (strongest basic) 9.83 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17754062 PubChem Substance 46504643 ChemSpider 3674681 PDB LCX BE0001801 Isoaspartyl dipeptidase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Isoaspartyl dipeptidase Nucleotide transport and metabolism Catalyzes the hydrolytic cleavage of a subset of L- isoaspartyl (L-beta-aspartyl) dipeptides. Used to degrade proteins damaged by L-isoaspartyl residues formation. The best substrate for the enzyme reported thus far is iso-Asp-Leu iadA Cytoplasm None 4.89 41084.0 Escherichia coli (strain K12) GenBank Gene Database U15029 GenBank Protein Database 640031 UniProtKB P39377 UniProt Accession IADA_ECOLI EC 3.4.19.- >Isoaspartyl dipeptidase MIDYTAAGFTLLQGAHLYAPEDRGICDVLVANGKIIAVASNIPSDIVPNCTVVDLSGQIL CPGFIDQHVHLIGGGGEAGPTTRTPEVALSRLTEAGVTSVVGLLGTDSISRHPESLLAKT RALNEEGISAWMLTGAYHVPSRTITGSVEKDVAIIDRVIGVKCAISDHRSAAPDVYHLAN MAAESRVGGLLGGKPGVTVFHMGDSKKALQPIYDLLENCDVPISKLLPTHVNRNVPLFEQ ALEFARKGGTIDITSSIDEPVAPAEGIARAVQAGIPLARVTLSSDGNGSQPFFDDEGNLT HIGVAGFETLLETVQVLVKDYDFSISDALRPLTSSVAGFLNLTGKGEILPGNDADLLVMT PELRIEQVYARGKLMVKDGKACVKGTFETA >1173 bp ATGATTGATTATACCGCAGCCGGTTTTACCCTGCTGCAGGGAGCGCATTTGTATGCGCCG GAAGATCGGGGAATTTGCGATGTCCTCGTCGCTAACGGCAAAATTATCGCCGTTGCCAGC AATATCCCTTCTGACATTGTACCGAACTGCACGGTTGTCGATCTCAGTGGGCAGATCCTC TGCCCAGGTTTTATTGATCAACACGTCCATTTGATTGGCGGTGGCGGCGAAGCAGGTCCC ACGACGCGCACGCCGGAAGTGGCGCTAAGTCGCCTGACGGAAGCGGGCGTCACGTCAGTG GTTGGTCTGCTGGGCACCGACTCTATCTCTCGCCACCCGGAATCCCTGCTCGCCAAGACC CGTGCGCTCAATGAAGAAGGCATCAGCGCCTGGATGCTGACCGGCGCTTATCATGTCCCT TCCCGCACCATTACGGGTTCCGTGGAAAAAGACGTGGCGATTATCGATCGTGTGATTGGC GTGAAATGCGCCATCTCTGATCACCGTTCTGCCGCACCGGACGTTTATCACCTGGCCAAT ATGGCGGCAGAATCCCGCGTTGGCGGTTTGCTCGGCGGTAAACCTGGCGTCACCGTGTTC CACATGGGCGACAGTAAAAAGGCGTTACAGCCTATTTATGACCTGCTGGAAAACTGCGAT GTGCCGATCAGCAAGCTGCTGCCGACCCACGTTAACCGCAACGTACCGTTGTTTGAGCAG GCGCTGGAGTTCGCGCGCAAAGGCGGCACCATCGATATCACCAGCAGCATTGACGAACCG GTCGCCCCTGCCGAAGGTATTGCCCGCGCCGTTCAGGCGGGTATTCCGCTGGCACGCGTC ACCCTCAGCTCCGACGGCAACGGTAGCCAGCCGTTCTTCGATGACGAAGGGAATTTAACC CATATCGGTGTTGCCGGTTTTGAAACGTTGCTGGAAACCGTGCAGGTGCTGGTCAAAGAC TATGATTTCAGTATCAGCGATGCCCTGCGCCCGCTCACCAGTAGCGTAGCCGGTTTCCTT AACCTGACCGGGAAAGGCGAAATTCTGCCAGGCAATGATGCTGACTTGCTGGTCATGACG CCAGAACTGCGCATTGAGCAGGTATACGCTCGCGGCAAACTGATGGTCAAAGACGGCAAA GCCTGCGTGAAAGGAACGTTTGAAACGGCTTAA PF01979 Amidohydro_1 function catalytic activity function hydrolase activity BE0001535 Parathion hydrolase Flavobacterium sp. (strain ATCC 27551) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Parathion hydrolase Involved in zinc ion binding Has an unusual substrate specificity for synthetic organophosphate triesters and phosphorofluoridates. All of the phosphate triesters found to be substrates are synthetic compounds. The identity of any naturally occurring substrate for the enzyme is unknown. Has no detectable activity with phosphate monoesters or diesters and no activity as an esterase or protease. It catalyzes the hydrolysis of the insecticide paraoxon at a rate approaching the diffusion limit and thus appears to be optimally evolved for utilizing this synthetic substrate opd Cell membrane; peripheral membrane protein None 8.48 39004.0 Flavobacterium sp. (strain ATCC 27551) GenBank Gene Database M29593 GenBank Protein Database 148713 UniProtKB P0A433 UniProt Accession OPD_FLAS2 EC 3.1.8.1 Parathion hydrolase precursor Phosphotriesterase PTE >Parathion hydrolase precursor MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICG SSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAA DVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQ ELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYL TALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSN DWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSP TLRAS >1098 bp ATGCAAACGAGAAGGGTTGTGCTCAAGTCTGCGGCCGCCGCAGGAACTCTGCTCGGCGGC CTGGCTGGGTGCGCGAGCGTGGCTGGATCGATCGGCACAGGCGATCGGATCAATACCGTG CGCGGTCCTATCACAATCTCTGAAGCGGGTTTCACACTGACTCACGAGCACATCTGCGGC AGCTCGGCAGGATTCTTGCGTGCTTGGCCAGAGTTCTTCGGTAGCCGCAAAGCTCTAGCG GAAAAGGCTGTGAGAGGATTGCGCCGCGCCAGAGCGGCTGGCGTGCGAACGATTGTCGAT GTGTCGACTTTCGATATCGGTCGCGACGTCAGTTTATTGGCCGAGGTTTCGCGGGCTGCC GACGTTCATATCGTGGCGGCGACCGGCTTGTGGTTCGACCCGCCACTTTCGATGCGATTG AGGAGTGTAGAGGAACTCACACAGTTCTTCCTGCGTGAGATTCAATATGGCATCGAAGAC ACCGGAATTAGGGCGGGCATTATCAAGGTCGCGACCACAGGCAAGGCGACCCCCTTTCAG GAGTTAGTGTTAAAGGCGGCCGCCCGGGCCAGCTTGGCCACCGGTGTTCCGGTAACCACT CACACGGCAGCAAGTCAGCGCGATGGTGAGCAGCAGGCCGCCATTTTTGAGTCCGAAGGC TTGAGCCCCTCACGGGTTTGTATTGGTCACAGCGATGATACTGACGATTTGAGCTATCTC ACCGCCCTCGCTGCGCGCGGATACCTCATCGGTCTAGACCACATCCCGCACAGTGCGATT GGTCTAGAAGATAATGCGAGTGCATCAGCCCTCCTGGGCATCCGTTCGTGGCAAACACGG GCTCTCTTGATCAAGGCGCTCATCGACCAAGGCTACATGAAACAAATCCTCGTTTCGAAT GACTGGCTGTTCGGGTTTTCGAGCTATGTCACCAACATCATGGACGTGATGGATCGCGTG AACCCCGACGGGATGGCCTTCATTCCACTGAGAGTGATCCCATTCCTACGAGAGAAGGGC GTCCCACAGGAAACGCTGGCAGGCATCACTGTGACTAACCCGGCGCGGTTCTTGTCACCG ACCTTGCGGGCGTCATGA PF02126 PTE function catalytic activity function hydrolase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function hydrolase activity, acting on ester bonds function binding process metabolism process catabolism process physiological process BE0000124 Bifunctional protein FolC Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Bifunctional protein FolC Coenzyme transport and metabolism Conversion of folates to polyglutamate derivatives folC None 5.59 45406.0 Escherichia coli (strain K12) GenBank Gene Database M32445 GenBank Protein Database 146020 UniProtKB P08192 UniProt Accession FOLC_ECOLI EC 6.3.2.17 Folylpoly-gamma-glutamate synthetase FPGS Tetrahydrofolate synthase >FolC bifunctional protein [Includes: Folylpolyglutamate synthase MIIKRTPQAASPLASWLSYLENLHSKTIDLGLERVSLVAARLGVLKPAPFVFTVAGTNGK GTTCRTLESILMAAGYKVGVYSSPHLVRYTERVRVQGQELPESAHTASFAEIESARGDIS LTYFEYGTLSALWLFKQAQLDVVILEVGLGGRLDATNIVDADVAVVTSIALDHTDWLGPD RESIGREKAGIFRSEKPAIVGEPEMPSTIADVAQEKGALLQRRGVEWNYSVTDHDWAFSD AHGTLENLPLPLVPQPNAATALAALRASGLEVSENAIRDGIASAILPGRFQIVSESPRVI FDVAHNPHAAEYLTGRMKALPKNGRVLAVIGMLHDKDIAGTLAWLKSVVDDWYCAPLEGP RGATAEQLLEHLGNGKSFDSVAQAWDAAMADAKAEDTVLVCGSFHTVAHVMEVIDARRSG GK >1269 bp ATGATTATCAAACGCACTCCTCAAGCCGCGTCGCCTCTGGCTTCGTGGCTTTCTTATCTG GAAAACCTGCACAGTAAAACTATCGATCTCGGCCTTGAGCGCGTGAGCCTGGTCGCGGCG CGTCTTGGCGTCCTGAAACCAGCGCCATTTGTGTTTACCGTTGCGGGTACGAATGGCAAA GGCACCACCTGCCGTACGCTGGAGTCGATTCTGATGGCGGCAGGGTACAAAGTGGGCGTC TACAGTTCGCCTCATCTGGTGCGTTATACCGAGCGCGTACGTGTGCAGGGCCAGGAATTG CCGGAATCGGCCCACACCGCCTCTTTTGCGGAGATTGAATCGGCACGCGGTGATATTTCC CTGACCTATTTCGAGTACGGTACGCTGTCGGCGTTGTGGCTGTTCAAGCAGGCACAACTT GACGTGGTGATTCTGGAAGTAGGGCTGGGCGGTCGTCTGGACGCAACCAATATTGTCGAC GCCGATGTCGCGGTAGTAACCAGTATTGCGCTGGATCATACCGACTGGCTGGGTCCAGAT CGCGAAAGTATTGGTCGCGAGAAAGCAGGCATCTTCCGCAGCGAAAAACCGGCAATTGTC GGTGAGCCGGAAATGCCTTCTACCATTGCTGATGTGGCGCAGGAAAAAGGTGCACTGTTA CAACGTCGGGGCGTTGAGTGGAACTATTCCGTCACCGATCATGACTGGGCGTTTAGCGAT GCTCACGGCACGCTGGAAAATCTGCCGTTGCCGCTTGTCCCGCAACCGAATGCCGCAACA GCGCTGGCGGCACTGCGTGCCAGCGGGCTGGAAGTCAGTGAAAATGCCATTCGCGACGGG ATTGCCAGCGCAATTTTGCCGGGACGTTTCCAGATTGTGAGCGAGTCGCCACGCGTTATT TTTGATGTCGCGCATAATCCACATGCGGCGGAATATCTCACCGGGCGTATGAAAGCGCTA CCGAAAAACGGGCGCATGCTGGCGGTTATCGGTATGCTACATGATAAAGATATTGCCGGA ACTCTGGCCTGGTTGAAAAGCGTGGTTGATGACTGGTATTGTGCGCCACTGGAAGGGCCG CGCGGTGCCACGGCAGAACAACTGCTTGAGCATTTGGGTAACGGCAAATCATTTGATAGC GTTGCGCAGGCATGGGATGCCGCAATGGCGGACGCTAAAGCGGAAGACACCGTGCTGGTG TGTGGTTCTTTCCACACGGTCGCACATGTCATGGAAGTGATTGACGCGAGGAGAAGCGGT GGCAAGTAA PF02875 Mur_ligase_C PF08245 Mur_ligase_M function purine nucleotide binding function adenyl nucleotide binding function ATP binding function ligase activity function binding function catalytic activity function ligase activity, forming carbon-nitrogen bonds function acid-amino acid ligase activity function nucleotide binding function tetrahydrofolylpolyglutamate synthase activity process biosynthesis process aromatic compound metabolism process physiological process process folic acid and derivative metabolism process folic acid and derivative biosynthesis process metabolism process cellular metabolism "
drug:(5r)-6-(4-{[2-(3-Iodobenzyl)-3-Oxocyclohex-1-En-1-Yl]Amino}Phenyl)-5-Methyl-4,5-Dihydropyridazin-3(2h)-One	" experimental This compound belongs to the pyridazinones. These are compounds containing a pyridazine ring which bears a ketone. Pyridazinones Organic Compounds Heterocyclic Compounds Diazines Pyridazines and Derivatives Iodobenzenes Aryl Iodides Hydrazones Ketones Polyamines Carboxylic Acid Amides Enamines Organoiodides aryl halide aryl iodide benzene hydrazone carboxamide group ketone enamine carboxylic acid derivative polyamine organohalogen organoiodide carbonyl group amine organonitrogen compound logP 4.78 ALOGPS logS -5.3 ALOGPS Water Solubility 2.39e-03 g/l ALOGPS logP 4.57 ChemAxon IUPAC Name (5S)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one ChemAxon Traditional IUPAC Name (5S)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one ChemAxon Molecular Weight 513.3707 ChemAxon Monoisotopic Weight 513.091320447 ChemAxon SMILES C[C@H]1CC(=O)NN=C1C1=CC=C(NC2=C(CC3=CC=CC(I)=C3)C(=O)CCC2)C=C1 ChemAxon Molecular Formula C24H24IN3O2 ChemAxon InChI InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m0/s1 ChemAxon InChIKey InChIKey=QNURTFDBHAQRSI-HNNXBMFYSA-N ChemAxon Polar Surface Area (PSA) 70.56 ChemAxon Refractivity 129.94 ChemAxon Polarizability 48.34 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.79 ChemAxon pKa (strongest basic) 5.76 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 17753798 PubChem Substance 46508247 ChemSpider 20118954 BindingDB 15337 PDB 666 BE0001223 cGMP-inhibited 3',5'-cyclic phosphodiesterase B Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown cGMP-inhibited 3',5'-cyclic phosphodiesterase B Involved in cGMP-inhibited cyclic-nucleotide phosphodiesterase activity May play a role in fat metabolism PDE3B 11p15.1 Membrane; multi-pass membrane protein (Potential) 88-108 117-137 152-172 192-212 220-240 247-267 5.75 124335.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8779 GenAtlas PDE3B GeneCards PDE3B GenBank Gene Database U38178 GenBank Protein Database 1145302 UniProtKB Q13370 UniProt Accession PDE3B_HUMAN CGI-PDE B CGIP1 CGIPDE1 Cyclic GMP-inhibited phosphodiesterase B EC 3.1.4.17 >cGMP-inhibited 3',5'-cyclic phosphodiesterase B MRRDERDAKAMRSLQPPDGAGSPPESLRNGYVKSCVSPLRQDPPRGFFFHLCRFCNVELR PPPASPQQPRRCSPFCRARLSLGALAAFVLALLLGAEPESWAAGAAWLRTLLSVCSHSLS PLFSIACAFFFLTCFLTRTKRGPGPGRSCGSWWLLALPACCYLGDFLVWQWWSWPWGDGD AGSAAPHTPPEAAAGRLLLVLSCVGLLLTLAHPLRLRHCVLVLLLASFVWWVSFTSLGSL PSALRPLLSGLVGGAGCLLALGLDHFFQIREAPLHPRLSSAAEEKVPVIRPRRRSSCVSL GETAASYYGSCKIFRRPSLPCISREQMILWDWDLKQWYKPHYQNSGGGNGVDLSVLNEAR NMVSDLLTDPSLPPQVISSLRSISSLMGAFSGSCRPKINPLTPFPGFYPCSEIEDPAEKG DRKLNKGLNRNSLPTPQLRRSSGTSGLLPVEQSSRWDRNNGKRPHQEFGISSQGCYLNGP FNSNLLTIPKQRSSSVSLTHHVGLRRAGVLSSLSPVNSSNHGPVSTGSLTNRSPIEFPDT ADFLNKPSVILQRSLGNAPNTPDFYQQLRNSDSNLCNSCGHQMLKYVSTSESDGTDCCSG KSGEEENIFSKESFKLMETQQEEETEKKDSRKLFQEGDKWLTEEAQSEQQTNIEQEVSLD LILVEEYDSLIEKMSNWNFPIFELVEKMGEKSGRILSQVMYTLFQDTGLLEIFKIPTQQF MNYFRALENGYRDIPYHNRIHATDVLHAVWYLTTRPVPGLQQIHNGCGTGNETDSDGRIN HGRIAYISSKSCSNPDESYGCLSSNIPALELMALYVAAAMHDYDHPGRTNAFLVATNAPQ AVLYNDRSVLENHHAASAWNLYLSRPEYNFLLHLDHVEFKRFRFLVIEAILATDLKKHFD FLAEFNAKANDVNSNGIEWSNENDRLLVCQVCIKLADINGPAKVRDLHLKWTEGIVNEFY EQGDEEANLGLPISPFMDRSSPQLAKLQESFITHIVGPLCNSYDAAGLLPGQWLEAEEDN DTESGDDEDGEELDTEDEEMENNLNPKPPRRKSRRRIFCQLMHHLTENHKIWKEIVEEEE KCKADGNKLQVENSSLPQADEIQVIEEADEEE >3339 bp ATGAGGAGGGACGAGCGAGACGCCAAAGCCATGCGGTCCCTGCAGCCGCCGGATGGGGCC GGCTCGCCCCCCGAGAGTCTGAGGAACGGCTACGTGAAGAGCTGCGTGAGCCCCTTGCGG CAGGACCCTCCGCGCGGCTTCTTCTTCCACCTCTGCCGCTTCTGCAACGTGGAGCTGCGG CCGCCGCCGGCCTCTCCCCAGCAGCCGCGGCGCTGCTCCCCCTTCTGCCGGGCGCGCCTC TCGCTGGGCGACCTGGCTGCCTTTGTCCTCGCCCTGCTGCTGGGAGCGGAACCCGAGAGC TGGGCTGCCGGGGCCGCCTGGCTGCGGACGCTGCTGAGCGTGTGTTCGCACAGCTTGAGC CCCCTCTTCAGCATCGCCTGTGCCTTCTTCTTCCTCACCTGCTTCCTCACCCGGACCAAG CGGGGACCCGGCCCGGGCCGGAGCTGCGGCTCCTGGTGGCTGCTGGCGCTGCCCGCCTGC TGTTACCTGGGGGACTTCTTGGTGTGGCAGTGGTGGTCTTGGCCTTGGGGGGATGGCGAC GCAGGGTCCGCGGCCCCGCACACGCCCCCGGAGGCGGCAGCGGGCAGGTTGCTGCTGGTG CTGAGCTGCGTAGGGCTGCTGCTGACGCTCGCGCACCCGCTGCGGCTCCGGCACTGCGTT CTGGTGCTGCTCCTGGCCAGCTTCGTCTGGTGGGTCTCCTTCACCAGCCTCGGGTCGCTG CCCTCCGCCCTCAGGCCGCTGCTCTCCGGCCTGGTGGGGGGCGCTGGCTGCCTGCTGGCC CTGGGGTTGGATCACTTCTTTCAAATCAGGGAAGCGCCTCTTCATCCTCGACTGTCCAGT GCCGCCGAAGAAAAAGTGCCTGTGATCCGACCCCGGAGGAGGTCCAGCTGCGTGTCGTTA GGAGAAACTGCAGCCAGTTACTATGGCAGTTGCAAAATATTCAGGAGACCGTCGTTGCCT TGTATTTCCAGAGAACAGATGATTCTTTGGGATTGGGACTTAAAACAATGGTATAAGCCT CATTATCAAAATTCTGGAGGTGGAAATGGAGTTGATCTTTCAGTGCTAAATGAGGCTCGC AATATGGTGTCAGATCTTCTGACTGATCCAAGCCTTCCACCACAAGTCATTTCCTCTCTA CGGAGTATTAGTAGCTTAATGGGTGCTTTCTCAGGTTCCTGTAGGCCAAAGATTAATCCT CTCACACCATTTCCTGGATTTTACCCCTGTTCTGAAATAGAGGACCCAGCTGAGAAAGGG GATAGAAAACTTAACAAGGGACTAAATAGGAATAGTTTGCCAACTCCACAGCTGAGGAGA AGCTCAGGAACTTCAGGATTGCTACCTGTTGAACAGTCTTCAAGGTGGGATCGTAATAAT GGCAAAAGGCCTCACCAAGAATTTGGCATTTCAAGTCAAGGATGCTATCTAAATGGGCCT TTTAATTCAAATCTACTGACTATCCCGAAGCAAAGGTCATCTTCTGTATCACTGACTCAC CATGTAGGTCTCAGAAGAGCTGGTGTTTTGTCCAGTCTGAGTCCTGTGAATTCTTCCAAC CATGGACCAGTGTCTACTGGCTCTCTAACTAATCGATCACCCATAGAATTTCCTGATACT GCTGATTTTCTTAATAAGCCAAGCGTTATCTTGCAGAGATCTCTGGGCAATGCACCTAAT ACTCCAGATTTTTATCAGCAACTTAGAAATTCTGATAGCAATCTGTGTAACAGCTGTGGA CATCAAATGCTGAAATATGTTTCAACATCTGAATCAGATGGTACAGATTGCTGCAGTGGA AAATCAGGTGAAGAAGAAAACATTTTCTCGAAAGAATCATTCAAACTTATGGAAACTCAA CAAGAAGAGGAAACAGAGAAGAAAGACAGCAGAAAATTATTTCAGGAAGGTGATAAGTGG CTAACAGAAGAGGCACAGAGTGAACAGCAAACAAATATTGAACAGGAAGTATCACTGGAC CTGATTTTAGTAGAAGAGTATGACTCATTAATAGAAAAGATGAGCAACTGGAATTTTCCA ATTTTTGAACTTGTAGAAAAGATGGGAGAGAAATCAGGAAGGATTCTCAGTCAGGTTATG TATACCTTATTTCAAGACACTGGTTTATTGGAAATATTTAAAATTCCCACTCAACAATTT ATGAACTATTTTCGTGCATTAGAAAATGGCTATCGAGACATTCCTTATCACAATCGTATA CATGCCACAGATGTGCTACATGCAGTTTGGTATCTGACAACACGGCCAGTTCCTGGCTTA CAGCAGATCCACAATGGTTGTGGAACAGGAAATGAAACAGATTCTGATGGTAGAATTAAC CATGGGCGAATTGCTTATATTTCTTCGAAGAGCTGCTCTAATCCTGATGAGAGTTATGGC TGCCTGTCTTCAAACATTCCTGCATTAGAATTGATGGCTCTATACGTGGCAGCTGCCATG CATGATTATGATCACCCAGGGAGGACAAATGCATTTCTAGTGGCTACAAATGCCCCTCAG GCAGTTTTATACAATGACAGATCTGTTCTGGAAAATCATCATGCTGCGTCAGCTTGGAAT CTATATCTTTCTCGCCCAGAATACAACTTCCTTCTTCATCTTGATCATGTGGAATTCAAG CGCTTTCGTTTTTTAGTCATTGAAGCAATCCTTGCTACGGATCTTAAAAAGCATTTTGAT TTTCTCGCAGAATTCAATGCCAAGGCAAATGATGTAAATAGTAATGGCATAGAATGGAGT AATGAAAATGATCGCCTCTTGGTATGCCAGGTGTGCATCAAACTGGCAGATATAAATGGC CCAGCAAAAGTTCGAGACTTGCATTTGAAATGGACAGAAGGCATTGTCAATGAATTTTAT GAGCAGGGAGATGAAGAAGCAAATCTTGGTCTGCCCATCAGTCCATTCATGGATCGTTCT TCTCCTCAACTAGCAAAACTCCAAGAATCTTTTATCACCCACATAGTGGGTCCCCTGTGT AACTCCTATGATGCTGCTGGTTTGCTACCAGGTCAGTGGTTAGAAGCAGAAGAGGATAAT GATACTGAAAGTGGTGATGATGAAGACGGTGAAGAATTAGATACAGAAGATGAAGAAATG GAAAACAATCTAAATCCAAAACCACCAAGAAGGAAAAGCAGACGGCGAATATTTTGTCAG CTAATGCACCACCTCACTGAAAACCACAAGATATGGAAGGAAATCGTAGAGGAAGAAGAA AAATGTAAAGCTGATGGGAATAAACTGCAGGTGGAGAATTCCTCCTTACCTCAAGCAGAT GAGATTCAGGTAATTGAAGAGGCAGATGAAGAGGAATAG "
drug:(5r,6s,7s,8s)-5-Hydroxymethyl-6,7,8-Trihydroxy-Tetrazolo[1,5-a]Piperidine	" experimental This compound belongs to the tetrazoles. These are organic compounds containing a tetrazole ring, which is a five-member aromatic heterocycle made up of four nitrogen atoms and a one carbon atom. Tetrazoles Organic Compounds Heterocyclic Compounds Azoles Tetrazoles Secondary Alcohols 1,2-Diols Polyamines Primary Alcohols polyol 1,2-diol secondary alcohol polyamine primary alcohol alcohol organonitrogen compound logP -2.1 ALOGPS logS -0.63 ALOGPS Water Solubility 4.78e+01 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name (5S,6S,7R,8R)-5-(hydroxymethyl)-5H,6H,7H,8H-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-triol ChemAxon Traditional IUPAC Name nojirimycine tetrazole ChemAxon Molecular Weight 202.168 ChemAxon Monoisotopic Weight 202.070204828 ChemAxon SMILES OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)C2=NN=NN12 ChemAxon Molecular Formula C6H10N4O4 ChemAxon InChI InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3-,4+,5-/m0/s1 ChemAxon InChIKey InChIKey=UCJXQRFJERKPOZ-KLVWXMOXSA-N ChemAxon Polar Surface Area (PSA) 124.52 ChemAxon Refractivity 55.34 ChemAxon Polarizability 17.39 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.05 ChemAxon pKa (strongest basic) -1.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936338 PubChem Substance 46507507 ChemSpider 4370 PDB GTZ BE0001421 Beta-galactosidase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-galactosidase Carbohydrate transport and metabolism Hydrolysis of terminal non-reducing beta-D- galactose residues in beta-D-galactosides lacZ Cytoplasmic None 5.2 116484.0 Escherichia coli (strain K12) GenBank Gene Database J01636 GenBank Protein Database 146577 UniProtKB P00722 UniProt Accession BGAL_ECOLI EC 3.2.1.23 Lactase >Beta-galactosidase MTMITDSLAVVLQRRDWENPGVTQLNRLAAHPPFASWRNSEEARTDRPSQQLRSLNGEWR FAWFPAPEAVPESWLECDLPEADTVVVPSNWQMHGYDAPIYTNVTYPITVNPPFVPTENP TGCYSLTFNVDESWLQEGQTRIIFDGVNSAFHLWCNGRWVGYGQDSRLPSEFDLSAFLRA GENRLAVMVLRWSDGSYLEDQDMWRMSGIFRDVSLLHKPTTQISDFHVATRFNDDFSRAV LEAEVQMCGELRDYLRVTVSLWQGETQVASGTAPFGGEIIDERGGYADRVTLRLNVENPK LWSAEIPNLYRAVVELHTADGTLIEAEACDVGFREVRIENGLLLLNGKPLLIRGVNRHEH HPLHGQVMDEQTMVQDILLMKQNNFNAVRCSHYPNHPLWYTLCDRYGLYVVDEANIETHG MVPMNRLTDDPRWLPAMSERVTRMVQRDRNHPSVIIWSLGNESGHGANHDALYRWIKSVD PSRPVQYEGGGADTTATDIICPMYARVDEDQPFPAVPKWSIKKWLSLPGETRPLILCEYA HAMGNSLGGFAKYWQAFRQYPRLQGGFVWDWVDQSLIKYDENGNPWSAYGGDFGDTPNDR QFCMNGLVFADRTPHPALTEAKHQQQFFQFRLSGQTIEVTSEYLFRHSDNELLHWMVALD GKPLASGEVPLDVAPQGKQLIELPELPQPESAGQLWLTVRVVQPNATAWSEAGHISAWQQ WRLAENLSVTLPAASHAIPHLTTSEMDFCIELGNKRWQFNRQSGFLSQMWIGDKKQLLTP LRDQFTRAPLDNDIGVSEATRIDPNAWVERWKAAGHYQAEAALLQCTADTLADAVLITTA HAWQHQGKTLFISRKTYRIDGSGQMAITVDVEVASDTPHPARIGLNCQLAQVAERVNWLG LGPQENYPDRLTAACFDRWDLPLSDMYTPYVFPSENGLRCGTRELNYGPHQWRGDFQFNI SRYSQQQLMETSHRHLLHAEEGTWLNIDGFHMGIGGDDSWSPSVSAEFQLSAGRYHYQLV WCQK >3075 bp ATGACCATGATTACGGATTCACTGGCCGTCGTTTTACAACGTCGTGACTGGGAAAACCCT GGCGTTACCCAACTTAATCGCCTTGCAGCACATCCCCCTTTCGCCAGCTGGCGTAATAGC GAAGAGGCCCGCACCGATCGCCCTTCCCAACAGTTGCGCAGCCTGAATGGCGAATGGCGC TTTGCCTGGTTTCCGGCACCAGAAGCGGTGCCGGAAAGCTGGCTGGAGTGCGATCTTCCT GAGGCCGATACTGTCGTCGTCCCCTCAAACTGGCAGATGCACGGTTACGATGCGCCCATC TACACCAACGTAACCTATCCCATTACGGTCAATCCGCCGTTTGTTCCCACGGAGAATCCG ACGGGTTGTTACTCGCTCACATTTAATGTTGATGAAAGCTGGCTACAGGAAGGCCAGACG CGAATTATTTTTGATGGCGTTAACTCGGCGTTTCATCTGTGGTGCAACGGGCGCTGGGTC GGTTACGGCCAGGACAGTCGTTTGCCGTCTGAATTTGACCTGAGCGCATTTTTACGCGCC GGAGAAAACCGCCTCGCGGTGATGGTGCTGCGTTGGAGTGACGGCAGTTATCTGGAAGAT CAGGATATGTGGCGGATGAGCGGCATTTTCCGTGACGTCTCGTTGCTGCATAAACCGACT ACACAAATCAGCGATTTCCATGTTGCCACTCGCTTTAATGATGATTTCAGCCGCGCTGTA CTGGAGGCTGAAGTTCAGATGTGCGGCGAGTTGCGTGACTACCTACGGGTAACAGTTTCT TTATGGCAGGGTGAAACGCAGGTCGCCAGCGGCACCGCGCCTTTCGGCGGTGAAATTATC GATGAGCGTGGTGGTTATGCCGATCGCGTCACACTACGTCTGAACGTCGAAAACCCGAAA CTGTGGAGCGCCGAAATCCCGAATCTCTATCGTGCGGTGGTTGAACTGCACACCGCCGAC GGCACGCTGATTGAAGCAGAAGCCTGCGATGTCGGTTTCCGCGAGGTGCGGATTGAAAAT GGTCTGCTGCTGCTGAACGGCAAGCCGTTGCTGATTCGAGGCGTTAACCGTCACGAGCAT CATCCTCTGCATGGTCAGGTCATGGATGAGCAGACGATGGTGCAGGATATCCTGCTGATG AAGCAGAACAACTTTAACGCCGTGCGCTGTTCGCATTATCCGAACCATCCGCTGTGGTAC ACGCTGTGCGACCGCTACGGCCTGTATGTGGTGGATGAAGCCAATATTGAAACCCACGGC ATGGTGCCAATGAATCGTCTGACCGATGATCCGCGCTGGCTACCGGCGATGAGCGAACGC GTAACGCGAATGGTGCAGCGCGATCGTAATCACCCGAGTGTGATCATCTGGTCGCTGGGG AATGAATCAGGCCACGGCGCTAATCACGACGCGCTGTATCGCTGGATCAAATCTGTCGAT CCTTCCCGCCCGGTGCAGTATGAAGGCGGCGGAGCCGACACCACGGCCACCGATATTATT TGCCCGATGTACGCGCGCGTGGATGAAGACCAGCCCTTCCCGGCTGTGCCGAAATGGTCC ATCAAAAAATGGCTTTCGCTACCTGGAGAGACGCGCCCGCTGATCCTTTGCGAATACGCC CACGCGATGGGTAACAGTCTTGGCGGTTTCGCTAAATACTGGCAGGCGTTTCGTCAGTAT CCCCGTTTACAGGGCGGCTTCGTCTGGGACTGGGTGGATCAGTCGCTGATTAAATATGAT GAAAACGGCAACCCGTGGTCGGCTTACGGCGGTGATTTTGGCGATACGCCGAACGATCGC CAGTTCTGTATGAACGGTCTGGTCTTTGCCGACCGCACGCCGCATCCAGCGCTGACGGAA GCAAAACACCAGCAGCAGTTTTTCCAGTTCCGTTTATCCGGGCAAACCATCGAAGTGACC AGCGAATACCTGTTCCGTCATAGCGATAACGAGCTCCTGCACTGGATGGTGGCGCTGGAT GGTAAGCCGCTGGCAAGCGGTGAAGTGCCTCTGGATGTCGCTCCACAAGGTAAACAGTTG ATTGAACTGCCTGAACTACCGCAGCCGGAGAGCGCCGGGCAACTCTGGCTCACAGTACGC GTAGTGCAACCGAACGCGACCGCATGGTCAGAAGCCGGGCACATCAGCGCCTGGCAGCAG TGGCGTCTGGCGGAAAACCTCAGTGTGACGCTCCCCGCCGCGTCCCACGCCATCCCGCAT CTGACCACCAGCGAAATGGATTTTTGCATCGAGCTGGGTAATAAGCGTTGGCAATTTAAC CGCCAGTCAGGCTTTCTTTCACAGATGTGGATTGGCGATAAAAAACAACTGCTGACGCCG CTGCGCGATCAGTTCACCCGTGCACCGCTGGATAACGACATTGGCGTAAGTGAAGCGACC CGCATTGACCCTAACGCCTGGGTCGAACGCTGGAAGGCGGCGGGCCATTACCAGGCCGAA GCAGCGTTGTTGCAGTGCACGGCAGATACACTTGCTGATGCGGTGCTGATTACGACCGCT CACGCGTGGCAGCATCAGGGGAAAACCTTATTTATCAGCCGGAAAACCTACCGGATTGAT GGTAGTGGTCAAATGGCGATTACCGTTGATGTTGAAGTGGCGAGCGATACACCGCATCCG GCGCGGATTGGCCTGAACTGCCAGCTGGCGCAGGTAGCAGAGCGGGTAAACTGGCTCGGA TTAGGGCCGCAAGAAAACTATCCCGACCGCCTTACTGCCGCCTGTTTTGACCGCTGGGAT CTGCCATTGTCAGACATGTATACCCCGTACGTCTTCCCGAGCGAAAACGGTCTGCGCTGC GGGACGCGCGAATTGAATTATGGCCCACACCAGTGGCGCGGCGACTTCCAGTTCAACATC AGCCGCTACAGTCAACAGCAACTGATGGAAACCAGCCATCGCCATCTGCTGCACGCGGAA GAAGGCACATGGCTGAATATCGACGGTTTCCATATGGGGATTGGTGGCGACGACTCCTGG AGCCCGTCAGTATCGGCGGAATTCCAGCTGAGCGCCGGTCGCTACCATTACCAGTTGGTC TGGTGTCAAAAATAA PF02929 Bgal_small_N PF00703 Glyco_hydro_2 PF02836 Glyco_hydro_2_C PF02837 Glyco_hydro_2_N component protein complex component unlocalized protein complex component beta-galactosidase complex function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function galactosidase activity function beta-galactosidase activity function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism "
drug:(5s)-5-Iododihydro-2,4(1h,3h)-Pyrimidinedione	" experimental This compound belongs to the pyrimidones. These are compounds whose pyrimidine ring bears a ketone. Pyrimidones Organic Compounds Heterocyclic Compounds Diazines Pyrimidines and Pyrimidine Derivatives Ureides Diazinanes N-unsubstituted Carboxylic Acid Imides Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Organoiodides Alkyl Iodides 1,3-diazinane carboxylic acid imide, n-unsubstituted secondary carboxylic acid amide carboxamide group polyamine carboxylic acid carboxylic acid derivative organoiodide organohalogen organonitrogen compound alkyl iodide alkyl halide logP -0.05 ALOGPS logS -1.3 ALOGPS Water Solubility 1.26e+01 g/l ALOGPS logP -0.17 ChemAxon IUPAC Name (5R)-5-iodo-1,3-diazinane-2,4-dione ChemAxon Traditional IUPAC Name (5R)-5-iodo-1,3-diazinane-2,4-dione ChemAxon Molecular Weight 239.9992 ChemAxon Monoisotopic Weight 239.939570834 ChemAxon SMILES I[C@@H]1CNC(=O)NC1=O ChemAxon Molecular Formula C4H5IN2O2 ChemAxon InChI InChI=1S/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m1/s1 ChemAxon InChIKey InChIKey=YGKCTZPSAOUUMT-UWTATZPHSA-N ChemAxon Polar Surface Area (PSA) 58.2 ChemAxon Refractivity 38.47 ChemAxon Polarizability 15.24 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.49 ChemAxon pKa (strongest basic) -8.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936340 PubChem Substance 46505684 ChemSpider 1245 PDB IDH BE0000960 Dihydropyrimidine dehydrogenase [NADP(+)] Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dihydropyrimidine dehydrogenase [NADP(+)] Amino acid transport and metabolism Involved in pyrimidine base degradation. Catalyzes the reduction of uracil and thymine. Also involved the degradation of the chemotherapeutic drug 5-fluorouracil DPYD 1p22 Cytoplasm None 7.05 111375.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3012 GenAtlas DPYD GeneCards DPYD GenBank Gene Database U09178 GenBank Protein Database 558305 UniProtKB Q12882 UniProt Accession DPYD_HUMAN DHPDHase Dihydropyrimidine dehydrogenase precursor Dihydrothymine dehydrogenase Dihydrouracil dehydrogenase DPD EC 1.3.1.2 >Dihydropyrimidine dehydrogenase [NADP+] precursor MAPVLSKDSADIESILALNPRTQTHATLCSTSAKKLDKKHWKRNPDKNCFNCEKLENNFD DIKHTTLGERGALREAMRCLKCADAPCQKSCPTNLDIKSFITSIANKNYYGAAKMIFSDN PLGLTCGMVCPTSDLCVGGCNLYATEEGPINIGGLQQFATEVFKAMSIPQIRNPSLPPPE KMSEAYSAKIALFGAGPASISCASFLARLGYSDITIFEKQEYVGGLSTSEIPQFRLPYDV VNFEIELMKDLGVKIICGKSLSVNEMTLSTLKEKGYKAAFIGIGLPEPNKDAIFQGLTQD QGFYTSKDFLPLVAKGSKAGMCACHSPLPSIRGVVIVLGAGDTAFDCATSALRCGARRVF IVFRKGFVNIRAVPEEMELAKEEKCEFLPFLSPRKVIVKGGRIVAMQFVRTEQDETGKWN EDEDQMVHLKADVVISAFGSVLSDPKVKEALSPIKFNRWGLPEVDPETMQTSEAWVFAGG DVVGLANTTVESVNDGKQASWYIHKYVQSQYGASVSAKPELPLFYTPIDLVDISVEMAGL KFINPFGLASATPATSTSMIRRAFEAGWGFALTKTFSLDKDIVTNVSPRIIRGTTSGPMY GPGQSSFLNIELISEKTAAYWCQSVTELKADFPDNIVIASIMCSYNKNDWTELAKKSEDS GADALELNLSCPHGMGERGMGLACGQDPELVRNICRWVRQAVQIPFFAKLTPNVTDIVSI ARAAKEGGANGVTATNTVSGLMGLKSDGTPWPAVGIAKRTTYGGVSGTAIRPIALRAVTS IARALPGFPILATGGIDSAESGLQFLHSGASVLQVCSAIQNQDFTVIEDYCTGLKALLYL KSIEELQDWDGQSPATVSHQKGKPVPRIAELMDKKLPSFGPYLEQRKKIIAENKIRLKEQ NVAFSPLKRSCFIPKRPIPTIKDVIGKALQYLGTFGELSNVEQVVAMIDEEMCINCGKCY MTCNDSGYQAIQFDPETHLPTITDTCTGCTLCLSVCPIVDCIKMVSRTTPYEPKRGVPLS VNPVC >3078 bp ATGGCCCCTGTGCTCAGTAAGGACTCGGCGGACATCGAGAGTATCCTGGCTTTAAATCCT CGAACACAAACTCATGCAACTCTGTGTTCCACTTCGGCCAAGAAATTAGACAAGAAACAT TGGAAAAGAAATCCTGATAAGAACTGCTTTAATTGTGAGAAGCTGGAGAATAATTTTGAT GACATCAAGCACACGACTCTTGGTGAGCGAGGAGCTCTCCGAGAAGCAATGAGATGCCTG AAATGTGCAGATGCCCCGTGTCAGAAGAGCTGTCCAACTAATCTTGATATTAAATCATTC ATCACAAGTATTGCAAACAAGAACTATTATGGAGCTGCTAAGATGATATTTTCTGACAAC CCACTTGGTCTGACTTGTGGAATGGTATGTCCAACCTCTGATCTATGTGTAGGTGGATGC AATTTATATGCCACTGAAGAGGGACCCATTAATATTGGTGGATTGCAGCAATTTGCTACT GAGGTATTCAAAGCAATGAGTATCCCACAGATCAGAAATCCTTCGCTGCCTCCCCCAGAA AAAATGTCTGAAGCCTATTCTGCAAAGATTGCTCTTTTTGGTGCTGGGCCTGCAAGTATA AGTTGTGCTTCCTTTTTGGCTCGATTGGGGTACTCTGACATCACTATATTTGAAAAACAA GAATATGTTGGTGGTTTAAGTACTTCTGAAATTCCTCAGTTCCGGCTGCCGTATGATGTA GTGAATTTTGAGATTGAGCTAATGAAGGACCTTGGTGTAAAGATAATTTGCGGTAAAAGC CTTTCAGTGAATGAAATGACTCTTAGCACTTTGAAAGAAAAAGGCTACAAAGCTGCTTTC ATTGGAATAGGTTTGCCAGAACCCAATAAAGATGCCATCTTCCAAGGCCTGACGCAGGAC CAGGGGTTTTATACATCCAAAGACTTTTTGCCACTTGTAGCCAAAGGCAGTAAAGCAGGA ATGTGCGCCTGTCACTCTCCATTGCCATCGATACGGGGAGTCGTGATTGTACTTGGAGCT GGAGACACTGCCTTCGACTGTGCAACATCTGCTCTACGTTGTGGAGCTCGCCGAGTGTTC ATCGTCTTCAGAAAAGGCTTTGTTAATATAAGAGCTGTCCCTGAGGAGATGGAGCTTGCT AAGGAAGAAAAGTGTGAATTTCTGCCATTCCTGTCCCCACGGAAGGTTATAGTAAAAGGT GGGAGAATTGTTGCTATGCAGTTTGTTCGGACAGAGCAAGATGAAACTGGAAAATGGAAT GAAGATGAAGATCAGATGGTCCATCTGAAAGCCGATGTGGTCATCAGTGCCTTTGGTTCA GTTCTGAGTGATCCTAAAGTAAAAGAAGCCTTGAGCCCTATAAAATTTAACAGATGGGGT CTCCCAGAAGTAGATCCAGAAACTATGCAAACTAGTGAAGCATGGGTATTTGCAGGTGGT GATGTCGTTGGTTTGGCTAACACTACAGTGGAATCGGTGAATGATGGAAAGCAAGCTTCT TGGTACATTCACAAATACGTACAGTCACAATATGGAGCTTCCGTTTCTGCCAAGCCTGAA CTACCCCTCTTTTACACTCCTATTGATCTGGTGGACATTAGTGTAGAAATGGCCGGATTG AAGTTTATAAATCCTTTTGGTCTTGCTAGCGCAACTCCAGCCACCAGCACATCAATGATT CGAAGAGCTTTTGAAGCTGGATGGGGTTTTGCCCTCACCAAAACTTTCTCTCTTGATAAG GACATTGTGACAAATGTTTCCCCCAGAATCATCCGGGGAACCACCTCTGGCCCCATGTAT GGCCCTGGACAAAGCTCCTTTCTGAATATTGAGCTCATCAGTGAGAAAACGGCTGCATAT TGGTGTCAAAGTGTCACTGAACTAAAGGCTGACTTCCCAGACAACATTGTGATTGCTAGC ATTATGTGCAGTTACAATAAAAATGACTGGACGGAACTTGCCAAGAAGTCTGAGGATTCT GGAGCAGATGCCCTGGAGTTAAATTTATCATGTCCACATGGCATGGGAGAAAGAGGAATG GGCCTGGCCTGTGGGCAGGATCCAGAGCTGGTGCGGAACATCTGCCGCTGGGTTAGGCAA GCTGTTCAGATTCCTTTTTTTGCCAAGCTGACCCCAAATGTCACTGATATTGTGAGCATC GCAAGAGCTGCAAAGGAAGGTGGTGCCAATGGCGTTACAGCCACCAACACTGTCTCAGGT CTGATGGGATTAAAATCTGATGGCACACCTTGGCCAGCAGTGGGGATTGCAAAGCGAACT ACATATGGAGGAGTGTCTGGGACAGCAATCAGACCTATTGCTTTGAGAGCTGTGACCTCC ATTGCTCGTGCTCTGCCTGGATTTCCCATTTTGGCTACTGGTGGAATTGACTCTGCTGAA AGTGGTCTTCAGTTTCTCCATAGTGGTGCTTCCGTCCTCCAGGTATGCAGTGCCATTCAG AATCAGGATTTCACTGTGATCGAAGACTACTGCACTGGCCTCAAAGCCCTGCTTTATCTG AAAAGCATTGAAGAACTACAAGACTGGGATGGACAGAGTCCAGCTACTGTGAGTCACCAG AAAGGGAAACCAGTTCCACGTATAGCTGAACTCATGGACAAGAAACTGCCAAGTTTTGGA CCTTATCTGGAACAGCGCAAGAAAATCATAGCAGAAAACAAGATTAGACTGAAAGAACAA AATGTAGCTTTTTCACCACTTAAGAGAAGCTGTTTTATCCCCAAAAGGCCTATTCCTACC ATCAAGGATGTAATAGGAAAAGCACTGCAGTACCTTGGAACATTTGGTGAATTGAGCAAC GTAGAGCAAGTTGTGGCTATGATTGATGAAGAAATGTGTATCAACTGTGGTAAATGCTAC ATGACCTGTAATGATTCTGGCTACCAGGCTATACAGTTTGATCCAGAAACCCACCTGCCC ACCATAACCGACACTTGTACAGGCTGTACTCTGTGTCTCAGTGTTTGCCCTATTGTCGAC TGCATCAAAATGGTTTCCAGGACAACACCTTATGAACCAAAGAGAGGCGTACCCTTATCT GTGAATCCGGTGTGTTAA PF00037 Fer4 PF07992 Pyr_redox_2 PF01180 DHO_dh component cytoplasm component membrane component cell component intracellular function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function oxidoreductase activity, acting on the CH-CH group of donors function transporter activity function disulfide oxidoreductase activity function binding function electron transporter activity function dihydroorotate dehydrogenase activity function oxidoreductase activity, acting on the CH-CH group of donors, oxygen as acceptor function catalytic activity function dihydroorotate oxidase activity process pyrimidine base biosynthesis process 'de novo' pyrimidine base biosynthesis process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleobase metabolism process physiological process process generation of precursor metabolites and energy process electron transport process metabolism process pyrimidine base metabolism process cellular metabolism "
drug:(5z)-2-[(1s,2r)-1-Amino-2-Hydroxypropyl]-5-[(4-Amino-1h-Indol-3-Yl)Methylene]-3-(2-Hydroxyethyl)-3,5-Dihydro-4h-Imidazol-4-One	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Indoles Imidazolyl Carboxylic Acids and Derivatives Anilines Imidazolinones Primary Aromatic Amines Substituted Pyrroles Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Alcohols Polyamines Carboxamidines Carboxylic Acids Enolates Monoalkylamines imidazolyl carboxylic acid derivative aniline benzene imidazolinone primary aromatic amine substituted pyrrole pyrrole tertiary carboxylic acid amide tertiary amine secondary alcohol carboxamide group amidine enolate carboxylic acid amidine polyamine carboxylic acid amine primary aliphatic amine primary amine alcohol organonitrogen compound logP -0.62 ALOGPS logS -3.2 ALOGPS Water Solubility 2.11e-01 g/l ALOGPS logP -3.3 ChemAxon IUPAC Name 2-[(4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid ChemAxon Traditional IUPAC Name [(4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxoimidazol-1-yl]acetic acid ChemAxon Molecular Weight 357.3639 ChemAxon Monoisotopic Weight 357.143704121 ChemAxon SMILES C[C@@H](O)[C@H](N)C1=N\C(=C/C2=CNC3=C2C(N)=CC=C3)C(=O)N1CC(O)=O ChemAxon Molecular Formula C17H19N5O4 ChemAxon InChI InChI=1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1 ChemAxon InChIKey InChIKey=JUWJATLABHTRDF-JURWUIOISA-N ChemAxon Polar Surface Area (PSA) 158.03 ChemAxon Refractivity 95.69 ChemAxon Polarizability 36.62 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 3.76 ChemAxon pKa (strongest basic) 7.56 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936180 PubChem Substance 46505368 PDB 5ZA "
drug:(5z)-5-(1h-Indol-3-Ylmethylene)-4h-Imidazol-4-One	" experimental This compound belongs to the indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indoles Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indoles Benzene and Substituted Derivatives Imidazolinones Substituted Pyrroles Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Alcohols Primary Alcohols Polyamines Carboxamidines Carboxylic Acids Monoalkylamines substituted pyrrole imidazolinone benzene tertiary carboxylic acid amide pyrrole carboxamide group secondary alcohol tertiary amine amidine polyamine carboxylic acid amidine carboxylic acid derivative primary alcohol carboxylic acid amine alcohol primary aliphatic amine primary amine organonitrogen compound logP 0.21 ALOGPS logS -3.2 ALOGPS Water Solubility 1.91e-01 g/l ALOGPS logP -0.33 ChemAxon IUPAC Name (4Z)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-1-(2-hydroxyethyl)-4-(1H-indol-3-ylmethylidene)-4,5-dihydro-1H-imidazol-5-one ChemAxon Traditional IUPAC Name (5Z)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-3-(2-hydroxyethyl)-5-(1H-indol-3-ylmethylidene)imidazol-4-one ChemAxon Molecular Weight 328.3657 ChemAxon Monoisotopic Weight 328.153540526 ChemAxon SMILES [H]\C(C1=CNC2=CC=CC=C12)=C1\N=C([C@H](N)[C@@H](C)O)N(CCO)C1=O ChemAxon Molecular Formula C17H20N4O3 ChemAxon InChI InChI=1S/C17H20N4O3/c1-10(23)15(18)16-20-14(17(24)21(16)6-7-22)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,8-10,15,19,22-23H,6-7,18H2,1H3/b14-8-/t10-,15-/m1/s1 ChemAxon InChIKey InChIKey=VFTCTFWPSJPJLY-RKHBVOJPSA-N ChemAxon Polar Surface Area (PSA) 114.94 ChemAxon Refractivity 91.2 ChemAxon Polarizability 35.67 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 14.65 ChemAxon pKa (strongest basic) 7.56 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PDB NYC "
drug:(6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine	" experimental This compound belongs to the diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Diphenylmethanes Organic Compounds Benzenoids Benzene and Substituted Derivatives Diphenylmethanes Quinazolinamines Amphetamines and Derivatives Phenylpropylamines Aminopyrimidines and Derivatives Fluorobenzenes Aryl Fluorides Secondary Amines Polyamines Organofluorides quinazolinamine amphetamine or derivative quinazoline phenylpropylamine aminopyrimidine fluorobenzene pyrimidine aryl fluoride aryl halide polyamine secondary amine organohalogen organofluoride amine organonitrogen compound logP 5.24 ALOGPS logS -6 ALOGPS Water Solubility 3.44e-04 g/l ALOGPS logP 5.71 ChemAxon IUPAC Name N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoroquinazolin-4-amine ChemAxon Traditional IUPAC Name N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoroquinazolin-4-amine ChemAxon Molecular Weight 375.4139 ChemAxon Monoisotopic Weight 375.154704033 ChemAxon SMILES C[C@H](NC1=NC=NC2=C1C=C(F)C(F)=C2)C(C1=CC=CC=C1)C1=CC=CC=C1 ChemAxon Molecular Formula C23H19F2N3 ChemAxon InChI InChI=1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1 ChemAxon InChIKey InChIKey=WVGZKPGUHOZIJQ-HNNXBMFYSA-N ChemAxon Polar Surface Area (PSA) 37.81 ChemAxon Refractivity 108.09 ChemAxon Polarizability 37.5 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 19.07 ChemAxon pKa (strongest basic) 3.71 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 5496989 PubChem Substance 46509157 PDB UNN "
drug:(6,7-Dihydro-5h-Cyclopenta[D]Imidazo[2,1-B]Thiazol-2-Yl]-4,7-Dihydro[1,4]Thiazepine-3,6-Dicarboxylic Acid	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Para Thiazepines Dicarboxylic Acids and Derivatives Thiazoles Imidazoles Polyols Thioethers Enolates Polyamines Carboxylic Acids para-thiazepine dicarboxylic acid derivative azole thiazole imidazole polyol carboxylic acid polyamine thioether enolate organonitrogen compound logP 1.9 ALOGPS logS -2.6 ALOGPS Water Solubility 8.10e-01 g/l ALOGPS logP 0.2 ChemAxon IUPAC Name (7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid ChemAxon Traditional IUPAC Name (7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid ChemAxon Molecular Weight 363.411 ChemAxon Monoisotopic Weight 363.034747299 ChemAxon SMILES [H][C@]1(SCC(=NC=C1C(O)=O)C(O)=O)C1=CN2C(SC3=C2CCC3)=N1 ChemAxon Molecular Formula C15H13N3O4S2 ChemAxon InChI InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1 ChemAxon InChIKey InChIKey=CHNMLWCTGYMVFH-GFCCVEGCSA-N ChemAxon Polar Surface Area (PSA) 104.26 ChemAxon Refractivity 100.59 ChemAxon Polarizability 35.31 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.66 ChemAxon pKa (strongest basic) 5.15 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447998 PubChem Substance 46508013 ChemSpider 394935 PDB WY2 BE0001430 Beta-lactamase Enterobacter cloacae # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 8.67 41302.0 Enterobacter cloacae GenBank Gene Database X07274 GenBank Protein Database 42261 UniProtKB P05364 UniProt Accession AMPC_ENTCL Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHY YTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQ WQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGA LAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQA YGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEA NTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLA NTSYPNPARVEAAYHILEALQ >1146 bp ATGATGAGAAAATCCCTTTGCTGCGCCCTGCTGCTCGGCATCTCTTGCTCTGCTCTCGCC ACGCCAGTGTCAGAAAAACAGCTGGCGGAGGTGGTCGCGAATACGATTACCCCGCTGATG AAAGCCCAGTCTGTTCCAGGCATGGCGGTGGCCGTTATTTATCAGGGAAAACCGCACTAT TACACATTTGGCAAGGCCGATATCGCGGCGAATAAACCCGTTACGCCTCAGACCCTGTTC GAGCTGGGTTCTATAAGTAAAACCTTCACCGGCGTTTTAGGTGGGGATGCCATTGCTCGC GGTGAAATTTCGCTGGACGATGCGGTGACCAGATACTGGCCACAGCTGACGGGCAAGCAG TGGCAGGGTATTCGTATGCTGGATCTCGCCACCTACACCGCTGGCGGCCTGCCGCTACAG GTACCGGATGAGGTCACGGATAACGCCTCCCTGCTGCGCTTTTATCAAAACTGGCAGCCG CAGTGGAAGCCTGGCACAACGCGTCTTTACGCCAACGCCAGCATCGGTCTTTTTGGTGCG CTGGCGGTCAAACCTTCTGGCATGCCCTATGAGCAGGCCATGACGACGCGGGTCCTTAAG CCGCTCAAGCTGGACCATACCTGGATTAACGTGCCGAAAGCGGAAGAGGCGCATTACGCC TGGGGCTATCGTGACGGTAAAGCGGTGCGCGTTTCGCCGGGTATGCTGGATGCACAAGCC TATGGCGTGAAAACCAACGTGCAGGATATGGCGAACTGGGTCATGGCAAACATGGCGCCG GAGAACGTTGCTGATGCCTCACTTAAGCAGGGCATCGCGCTGGCGCAGTCGCGCTACTGG CGTATCGGGTCAATGTATCAGGGTCTGGGCTGGGAGATGCTCAACTGGCCCGTGGAGGCC AACACGGTGGTCGAGGGCAGCGACAGTAAGGTAGCACTGGCGCCGTTGCCCGTGGCAGAA GTGAATCCACCGGCTCCCCCGGTCAAAGCGTCCTGGGTCCATAAAACGGGCTCTACTGGC GGGTTTGGCAGCTACGTGGCCTTTATTCCTGAAAAGCAGATCGGTATTGTGATGCTCGCG AATACAAGCTATCCGAACCCGGCACGCGTTGAGGCGGCATACCATATCCTCGAGGCGCTA CAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function catalytic activity process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic BE0002015 Beta-lactamase SHV-1 Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase SHV-1 Defense mechanisms A beta-lactam + H(2)O = a substituted beta- amino acid bla Cytoplasmic None 8.08 31224.0 Escherichia coli GenBank Gene Database AF148850 GenBank Protein Database 5002312 UniProtKB P0AD63 UniProt Accession BLA1_ECOLX EC 3.5.2.6 PIT-2 >Beta-lactamase SHV-1 precursor MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADE RFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCA AAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPA SMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARG IVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR >861 bp ATGCGTTATATTCGCCTGTGTATTATCTCCCTGTTAGCCACCCTGCCGCTGGCGGTACAC GCCAGCCCGCAGCCGCTTGAGCAAATTAAACTAAGCGAAAGCCAGCTGTCGGGCCGCGTA GGCATGATAGAAATGGATCTGGCCAGCGGCCGCACGCTGACCGCCTGGCGCGCCGATGAA CGCTTTCCCATGATGAGCACCTTTAAAGTAGTGCTCTGCGGCGCAGTGCTGGCGCGGGTG GATGCCGGTGACGAACAGCTGGAGCGAAAGATCCACTATCGCCAGCAGGATCTGGTGGAC TACTCGCCGGTCAGCGAAAAACACCTTGCCGACGGCATGACGGTCGGCGAACTCTGCGCC GCCGCCATTACCATGAGCGATAACAGCGCCGCCAATCTGCTACTGGCCACCGTCGGCGGC CCCGCAGGATTGACTGCCTTTTTGCGCCAGATCGGCGACAACGTCACCCGCCTTGACCGC TGGGAAACGGAACTGAATGAGGCGCTTCCCGGCGACGCCCGCGACACCACTACCCCGGCC AGCATGGCCGCGACCCTGCGCAAGCTGCTGACCAGCCAGCGTCTGAGCGCCCGTTCGCAA CGGCAGCTGCTGCAGTGGATGGTGGACGATCGGGTCGCCGGACCGTTGATCCGCTCCGTG CTGCCGGCGGGCTGGTTTATCGCCGATAAGACCGGAGCTGGCGAGCGGGGTGCGCGCGGG ATTGTCGCCCTGCTTGGCCCGAATAACAAAGCAGAGCGCATTGTGGTGATTTATCTGCGG GATACCCCGGCGAGCATGGCCGAGCGAAATCAGCAAATCGCCGGGATCGGCGCGGCGCTG ATCGAGCACTGGCAACGCTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism BE0004185 Beta-lactamase SHV-1 Klebsiella pneumoniae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase SHV-1 Defense mechanisms A beta-lactam + H(2)O = a substituted beta- amino acid bla Cytoplasmic None 8.08 31223.6 Klebsiella pneumoniae GeneCards bla GenBank Gene Database M59181 GenBank Protein Database 151861 UniProtKB P0AD64 UniProt Accession BLA1_KLEPN PIT-2 >Beta-lactamase SHV-1 MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADE RFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCA AAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPA SMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARG IVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR >864 bp ATGCGTTATATTCGCCTGTGTATTATCTCCCTGTTAGCCACCCTGCCGCTGGCGGTACAC GCCAGCCCGCAGCCGCTTGAGCAAATTAAACTAAGCGAAAGCCAGCTGTCGGGCCGCGTA GGCATGATAGAAATGGATCTGGCCAGCGGCCGCACGCTGACCGCCTGGCGCGCCGATGAA CGCTTTCCCATGATGAGCACCTTTAAAGTAGTGCTCTGCGGCGCAGTGCTGGCGCGGGTG GATGCCGGTGACGAACAGCTGGAGCGAAAGATCCACTATCGCCAGCAGGATCTGGTGGAC TACTCGCCGGTCAGCGAAAAACACCTTGCCGACGCAATGACGGTCGGCGAACTCTGCGCC GCCGCCATTACCATGAGCGATAACAGCGCCGCCAATCTGCTACTGGCCACCGTCGGCGGC CCCGCAGGATTGACTGCCTTTTTGCGCCAGATCGGCGACAACGTCACCCGCCTTGACCGC TGGGAAACGGAACTGAATGAGGCGCTTCCCGGCGACGCCCGCGACACCACTACCCCGGCC AGCATGGCCGCGACCCTGCGCAACGTTGGCCTGACCAGCCAGCGTCTGAGCGCCCGTTCG CAACGGCAGCTGCTGCAGTGGATGGTGGACGATCGGGTCGCCGGACCGTTGATCCGCTCC GTGCTGCCGGCGGGCTGGTTTATCGCCGATAAGACCGGAGCTGGCGAGCGGGGTGCGCGC GGGATTGTCGCCCTGCTTGGCCCGAATAACAAAGCAGAGCGCATTGTGGTGATTTATCTG CGGGATACCCCGGCGAGCATGGCCGAGCGAAATCAGCAAATCGCCGGGATCGGCAAGGCG CTGTACGAGCACTGGCAACGCTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism BE0004388 Class C beta-lactamase Enterobacter cloacae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Class C beta-lactamase Defense mechanisms Cytoplasmic None 8.9 41611.7 Enterobacter cloacae GenBank Gene Database D44479 GenBank Protein Database 1060878 UniProtKB Q59401 UniProt Accession Q59401_ENTCL >Class C beta-lactamase MMKKSLCCALLLGISCSALATPVSEKQLAEVVANTVTPLMKAQSVPGMAVAVIYQGKPHY YTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDPVTRYWPQLTGKQ WQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGA LAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRAVRVSPGMLD AQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWP VEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIV MLANTSYPNPARVEAAYHILEALQ >1155 bp ATGATGAAAAAATCCCTTTGCTGCGCCCTGCTGCTCGGCATCTCTTGCTCTGCTCTCGCC ACGCCAGTGTCAGAAAAACAGCTGGCGGAGGTGGTAGCGAATACGGTTACCCCGCTGATG AAAGCCCAGTCTGTTCCAGGCATGGCGGTGGCCGTTATTTATCAGGGAAAACCGCACTAT TACACGTTTGGCAAGGCCGATATCGCGGCGAATAAACCCGTTACGCCTCAGACCCTGTTC GAGCTGGGTTCTATAAGTAAAACCTTCACCGGCGTGTTAGGTGGGGATGCCATTGCTCGC GGTGAAATTTCGCTGGACGATCCGGTGACCAGATACTGGCCACAGCTGACGGGCAAGCAG TGGCAGGGTATTCGTATGCTGGATCTCGCCACCTACACCGCTGGCGGCCTGCCGCTACAG GTACCGGATGAGGTCACGGATAACGCCTCCCTGCTGCGCTTTTATCAAAACTGGCAGCCG CAGTGGAAGCCTGGCACAACGCGTCTTTACGCCAACGCCAGCATCGGTCTTTTTGGTGCG CTGGCGGTCAAACCTTCTGGCATGCCCTATGAGCAGGCCATGACGACGCGGGTCCTTAAG CCGCTCAAGCTGGACCATACCTGGATTAACGTGCCGAAAGCGGAAGAGGCGCATTACGCC TGGGGCTATCGTGACGGTAAAGCGGTGCGCGCGGTGCGCGTTTCGCCGGGTATGCTGGAT GCACAAGCCTATGGCGTGAAAACCAACGTGCAGGATATGGCGAACTGGGTCATGGCAAAC ATGGCACCGGAGAACGTTGCTGATGCCTCACTTAAACAGGGCATCGCGCTGGCGCAGTCG CGCTACTGGCGTATCGGGTCAATGTATCAGGGTCTGGGCTGGGAGATGCTCAACTGGCCC GTGGAGGCCAACACGGTGGTCGAGGGCAGCGACAGTAAGGTAGCGCTGGCGCCGTTGCCC GTGGCAGAAGTGAATCCACCGGCTCCCCCGGTCAAAGCGTCCTGGGTCCATAAAACGGGC TCTACTGGCGGGTTTGGCAGCTACGTGGCCTTTATTCCTGAAAAGCAGATCGGTATTGTG ATGCTCGCGAATACAAGCTATCCGAACCCGGCACGCGTTGAGGCGGCATACCATATCCTC GAGGCGCTACAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic "
drug:(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE	" experimental This compound belongs to the benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Benzopyrans Organic Compounds Heterocyclic Compounds Benzopyrans Toluenes Alkyl Aryl Ethers Polyamines alkyl aryl ether toluene benzene ether polyamine logP 1.9 ALOGPS logS -2.6 ALOGPS Water Solubility 6.45e-01 g/l ALOGPS logP 1.6 ChemAxon IUPAC Name {[(2S)-6-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}phosphinate ChemAxon Traditional IUPAC Name [(2S)-6-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]methylphosphinate ChemAxon Molecular Weight 225.2008 ChemAxon Monoisotopic Weight 225.068055826 ChemAxon SMILES [H][C@@]1(C[P@@]([H])([O-])=O)CCC2=CC(C)=CC=C2O1 ChemAxon Molecular Formula C11H14O3P ChemAxon InChI InChI=1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/t10-/m0/s1 ChemAxon InChIKey InChIKey=QTHZTDVLJRQOGF-JTQLQIEISA-M ChemAxon Polar Surface Area (PSA) 49.36 ChemAxon Refractivity 57.51 ChemAxon Polarizability 22.81 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 2.19 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5287837 PubChem Substance 99443958 ChemSpider 21542332 PDB BR3 BE0003783 Thermolysin Bacillus thermoproteolyticus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Thermolysin Amino acid transport and metabolism Extracellular zinc metalloprotease npr Secreted None 5.63 60103.5 Bacillus thermoproteolyticus GeneCards npr GenBank Gene Database X76986 GenBank Protein Database 441267 UniProtKB P00800 UniProt Accession THER_BACTH Thermostable neutral proteinase >Thermolysin MKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSPEEL VYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTSHVKDG TLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEFVVY VNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTSTVG VGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDA PAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQ TFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEI GEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGG THYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQ AFDAVGVK >1647 bp ATGAAAATGAAAATGAAATTAGCATCGTTTGGTCTTGCAGCAGGACTAGCGGCCCAAGTA TTTTTACCTTACAATGCGCTGGCTTCAACGGAACACGTTACATGGAACCAACAATTTCAA ACCCCTCAATTCATCTCCGGTGATCTGCTGAAAGTGAATGGCACATCCCCAGAAGAACTC GTCTATCAATATGTTGAAAAAAACGAAAACAAGTTTAAATTTCATGAAAACGCTAAGGAT ACTCTACAATTGAAAGAAAAGAAAAATGATAACCTTGGTTTTACGTTTATGCGCTTCCAA CAAACGTATAAAGGGATTCCTGTGTTTGGAGCAGTAGTAACGTCGCACGTGAAAGATGGC ACGCTGACGGCGCTATCAGGGACACTGATTCCGAATTTGGACACGAAAGGATCCTTAAAA AGCGGGAAGAAATTGAGTGAGAAACAAGCGCGTGACATTGCTGAAAAAGATTTAGTGGCA AATGTAACAAAGGAAGTACCGGAATATGAACAGGGAAAAGACACCGAGTTTGTTGTTTAT GTCAATGGGGACGAGGCTTCTTTAGCGTACGTTGTCAATTTAAACTTTTTAACTCCTGAA CCAGGAAACTGGCTGTATATCATTGATGCCGTAGACGGAAAAATTTTAAATAAATTTAAC CAACTTGACGCCGCAAAACCAGGTGATGTGAAGTCGATAACAGGAACATCAACTGTCGGA GTGGGAAGAGGAGTACTTGGTGATCAAAAAAATATTAATACAACCTACTCTACGTACTAC TATTTACAAGATAATACGCGTGGAAATGGGATTTTCACGTATGATGCGAAATACCGTACG ACATTGCCGGGAAGCTTATGGGCAGATGCAGATAACCAATTTTTTGCGAGCTATGATGCT CCAGCGGTTGATGCTCATTATTACGCTGGTGTGACATATGACTACTATAAAAATGTTCAT AACCGTCTCAGTTACGACGGAAATAATGCAGCTATTAGATCATCCGTTCATTATAGCCAA GGCTATAATAACGCATTTTGGAACGGTTCGCAAATGGTGTATGGCGATGGTGATGGTCAA ACATTTATTCCACTTTCTGGTGGTATTGATGTGGTCGCACATGAGTTAACGCATGCGGTA ACCGATTATACAGCCGGACTCATTTATCAAAACGAATCTGGTGCAATTAATGAGGCAATG TCTGATATTTTTGGAACGTTAGTCAAATTTTACGCTAACAAAAATCCAGATTGGGAAATT GGAGAGGATGTGTATACACCTGGTATTTCAGGGGATTCGCTCCGTTCGATGTCCGATCCG GCAAAGTATGGTGATCCAGATCACTATTCAAAGCGCTATACAGGCACGCAAGATAATGGC GGGGTTCATATCAATAGCGGAATTATCAACAAAGCCGCTTATTTGATTAGCCAAGGCGGT ACGCATTACGGTGTGAGTGTTGTCGGAATCGGACGCGATAAATTGGGGAAAATTTTCTAT CGTGCATTAACGCAATATTTAACACCAACGTCCAACTTTAGCCAACTTCGTGCTGCCGCT GTTCAATCAGCCACTGACTTGTACGGTTCGACAAGCCAGGAAGTCGCTTCTGTGAAGCAG GCCTTTGATGCGGTAGGGGTGAAATAA PF07504 FTP PF03413 PepSY PF01447 Peptidase_M4 PF02868 Peptidase_M4_C component extracellular region function metallopeptidase activity function ion binding function metalloendopeptidase activity function cation binding function transition metal ion binding function zinc ion binding function binding function peptidase activity function catalytic activity function endopeptidase activity function hydrolase activity process macromolecule metabolism process protein metabolism process cellular protein metabolism process physiological process process metabolism process proteolysis "
drug:(6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL	" experimental This compound belongs to the diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Diarylethers Organic Compounds Organooxygen Compounds Ethers Diarylethers Phenol Ethers Benzonitriles Toluenes Halopyrimidines Aryl Bromides Polyols Primary Alcohols Nitriles Secondary Amines Polyamines Organobromides phenol ether benzonitrile toluene halopyrimidine aryl bromide pyrimidine aryl halide benzene polyol primary alcohol polyamine secondary amine carbonitrile nitrile organohalogen amine organobromide alcohol organonitrogen compound logP 3.52 ALOGPS logS -4.3 ALOGPS Water Solubility 2.32e-02 g/l ALOGPS logP 5.09 ChemAxon IUPAC Name 4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile ChemAxon Traditional IUPAC Name 4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile ChemAxon Molecular Weight 450.288 ChemAxon Monoisotopic Weight 449.048737428 ChemAxon SMILES CC1=CC(=CC(C)=C1OC1=C(Br)C(CO)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N ChemAxon Molecular Formula C21H16BrN5O2 ChemAxon InChI InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27) ChemAxon InChIKey InChIKey=LSIZSSASMKSUIU-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 114.85 ChemAxon Refractivity 113.15 ChemAxon Polarizability 42.25 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 12.15 ChemAxon pKa (strongest basic) 1.72 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 505461 PubChem Substance 99443345 ChemSpider 441328 PDB 185 BE0002050 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.11 163290.0 HIV-1 GenBank Gene Database M15654 GenBank Protein Database 326388 UniProtKB P03366 UniProt Accession POL_HV1B1 CA Capsid protein p24 EC 2.7.7.49 EC 2.7.7.7 EC 3.1.26.4 EC 3.4.23.16 IN] Integrase MA NC Nucleocapsid protein p7 p15 p51 RT p6-pol p6* p66 RT PR Pr160Gag-Pol[Contains: Matrix protein p17 Protease Retropepsin Reverse transcriptase/ribonuclease H Spacer peptide p2 TF Transframe peptide >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSSQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNTATIMMQRGNFRNQRKMVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTISSEQTRANSPTRRELQVWGR DNNSPSEAGADRQGTVSFNFPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPG RWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFP ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVF AIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLD EDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIY QYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTV QPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAEL ELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAH TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPP LVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQA IYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKG IGGNEQVDKLVSAGIRKILFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCD KCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFL LKLAGRWPVKTIHTDNGSNFTSATVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKI IGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQ NFRVYYRDSRNPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCV ASRQDED >1539 bp ATGGGTGCGAGAGCGTCAGTATTAAGCGGGGGAGAATTAGATCGATGGGAAAAAATTCGG TTAAGGCCAGGGGGAAAGAAAAAATATAAATTAAAACATATAGTATGGGCAAGCAGGGAG CTAGAACGATTCGCAGTTAATCCTGGCCTGTTAGAAACATCAGAAGGCTGTAGACAAATA CTGGGACAGCTACAACCATCCCTTCAGACAGGATCAGAAGAACTTAGATCATTATATAAT ACAGTAGCAACCCTCTATTGTGTGCATCAAAGGATAGAGATAAAAGACACCAAGGAAGCT TTAGACAAGATAGAGGAAGAGCAAAACAAAAGTAAGAAAAAAGCACAGCAAGCAGCAGCT GACACAGGACACAGCAGTCAGGTCAGCCAAAATTACCCTATAGTGCAGAACATCCAGGGG CAAATGGTACATCAGGCCATATCACCTAGAACTTTAAATGCATGGGTAAAAGTAGTAGAA GAGAAGGCTTTCAGCCCAGAAGTAATACCCATGTTTTCAGCATTATCAGAAGGAGCCACC CCACAAGATTTAAACACCATGCTAAACACAGTGGGGGGACATCAAGCAGCCATGCAAATG TTAAAAGAGACCATCAATGAGGAAGCTGCAGAATGGGATAGAGTACATCCAGTGCATGCA GGGCCTATTGCACCAGGCCAGATGAGAGAACCAAGGGGAAGTGACATAGCAGGAACTACT AGTACCCTTCAGGAACAAATAGGATGGATGACAAATAATCCACCTATCCCAGTAGGAGAA ATTTATAAAAGATGGATAATCCTGGGATTAAATAAAATAGTAAGAATGTATAGCCCTACC AGCATTCTGGACATAAGACAAGGACCAAAAGAACCTTTTAGAGACTATGTAGACCGGTTC TATAAAACTCTAAGAGCCGAGCAAGCTTCACAGGAGGTAAAAAATTGGATGACAGAAACC TTGTTGGTCCAAAATGCGAACCCAGATTGTAAGACTATTTTAAAAGCATTGGGACCAGCG GCTACACTAGAAGAAATGATGACAGCATGTCAGGGAGTAGGAGGACCCGGCCATAAGGCA AGAGTTTTGGCTGAAGCAATGAGCCAAGTAACAAATACAGCTACCATAATGATGCAGAGA GGCAATTTTAGGAACCAAAGAAAGATGGTTAAGTGTTTCAATTGTGGCAAAGAAGGGCAC ACAGCCAGAAATTGCAGGGCCCCTAGGAAAAAGGGCTGTTGGAAATGTGGAAAGGAAGGA CACCAAATGAAAGATTGTACTGAGAGACAGGCTAATTTTTTAGGGAAGATCTGGCCTTCC TACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAGACCAGAGCCAACAGCCCCACCATTT CTTCAGAGCAGACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTCTGGGGTAGAG ACAACAACTCCCCCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCC CTCAGATCACTCTTTGGCAACGACCCCTCGTCACAATAA PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication "
drug:(6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE	" experimental This compound belongs to the isoindoles and derivatives. These are polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring. Isoindoles and Derivatives Organic Compounds Heterocyclic Compounds Isoindoles and Derivatives Indoles Pyrrolizines Benzene and Substituted Derivatives Pyrrolidines Pyrroles Pyrrolines Ketones Tertiary Amines Polyamines Enolates Acetals Isoindlines pyrrolizine benzene pyrrole pyrrolidine pyrroline ketone tertiary amine acetal enolate polyamine amine carbonyl group organonitrogen compound logP 2.47 ALOGPS logS -3.3 ALOGPS Water Solubility 1.69e-01 g/l ALOGPS logP 3.08 ChemAxon IUPAC Name (2R,3S,9R)-5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),5,11(18),12,14-pentaen-4-one ChemAxon Traditional IUPAC Name (2R,3S,9R)-5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),5,11(18),12,14-pentaen-4-one ChemAxon Molecular Weight 336.3844 ChemAxon Monoisotopic Weight 336.147392516 ChemAxon SMILES [H][C@@]12CC3=C4C(NC=C4[C@]1([H])[C@]1([H])N(C(O)=C(C(C)=O)C1=O)C2(C)C)=CC=C3 ChemAxon Molecular Formula C20H20N2O3 ChemAxon InChI InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,25H,7H2,1-3H3/t12-,16+,17+/m1/s1 ChemAxon InChIKey InChIKey=RLOAZVAJNNPPDI-DQYPLSBCSA-N ChemAxon Polar Surface Area (PSA) 73.4 ChemAxon Refractivity 104 ChemAxon Polarizability 36.18 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.56 ChemAxon pKa (strongest basic) 2 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 65261 PubChem Substance 99444075 ChemSpider 58753 PDB CZA BE0003888 Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 Inorganic ion transport and metabolism This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the translocation of calcium from the cytosol to the sarcoplasmic reticulum lumen. Contributes to calcium sequestration involved in muscular excitation/contraction ATP2A1 16p12.1 Endoplasmic reticulum membrane 49-69 90-110 254-273 296-313 758-777 788-808 829-851 898-917 931-949 965-985 4.8 110251.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:811 GeneCards ATP2A1 GenBank Gene Database AK291314 GenBank Protein Database 158256064 UniProtKB O14983 UniProt Accession AT2A1_HUMAN Calcium pump 1 Calcium-transporting ATPase sarcoplasmic reticulum type, fast twitch skeletal muscle isoform Endoplasmic reticulum class 1/2 Ca(2+) ATPase SERCA1 SR Ca(2+)-ATPase 1 >Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 MEAAHAKTTEECLAYFGVSETTGLTPDQVKRNLEKYGLNELPAEEGKTLWELVIEQFEDL LVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALK EYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILAIKSTTLRVDQSIL TGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVGTEIGKIRDQMA ATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWFRGAIYYFKIAV ALAVAAIPEGLPAVITTCLALGTRRMAKKNAIVRSLPSVETLGCTSVICSDKTGTLTTNQ MSVCKMFIIDKVDGDICLLNEFSITGSTYAPEGEVLKNDKPVRPGQYDGLVELATICALC NDSSLDFNEAKGVYEKVGEATETALTTLVEKMNVFNTDVRSLSKVERANACNSVIRQLMK KEFTLEFSRDRKSMSVYCSPAKSSRAAVGNKMFVKGAPEGVIDRCNYVRVGTTRVPLTGP VKEKIMAVIKEWGTGRDTLRCLALATRDTPPKREEMVLDDSARFLEYETDLTFVGVVGML DPPRKEVTGSIQLCRDAGIRVIMITGDNKGTAIAICRRIGIFGENEEVADRAYTGREFDD LPLAEQREACRRACCFARVEPSHKSKIVEYLQSYDEITAMTGDGVNDAPALKKAEIGIAM GSGTAVAKTASEMVLADDNFSTIVAAVEEGRAIYNNMKQFIRYLISSNVGEVVCIFLTAA LGLPEALIPVQLLWVNLVTDGLPATALGFNPPDLDIMDRPPRSPKEPLISGWLFFRYMAI GGYVGAATVGAAAWWFLYAEDGPHVNYSQLTHFMQCTEDNTHFEGIDCEVFEAPEPMTMA LSVLVTIEMCNALNSLSENQSLLRMPPWVNIWLLGSICLSMSLHFLILYVDPLPMIFKLR ALDLTQWLMVLKISLPVIGLDEILKFVARNYLEDPEDERRK >2985 bp ATGGAGGCCGCTCATGCTAAAACCACGGAGGAATGTTTGGCCTATTTTGGGGTGAGTGAG ACCACGGGCCTCACCCCGGACCAAGTTAAGCGGAATCTGGAGAAATACGGCCTCAATGAG CTCCCTGCTGAGGAAGGGAAGACCCTGTGGGAGCTGGTGATAGAGCAGTTTGAAGACCTC CTGGTGCGGATTCTCCTCCTGGCCGCATGCATTTCCTTCGTGCTGGCCTGGTTTGAGGAA GGTGAAGAGACCATCACTGCCTTTGTTGAACCCTTTGTCATCCTCTTGATCCTCATTGCC AATGCCATCGTGGGGGTTTGGCAGGAGCGGAACGCAGAGAACGCCATCGAGGCCCTGAAG GAGTATGAGCCAGAGATGGGGAAGGTCTACCGGGCTGACCGCAAGTCAGTGCAAAGGATC AAGGCTCGGGACATCGTCCCTGGGGACATCGTGGAGGTGGCTGTGGGGGACAAAGTCCCT GCAGACATCCGAATCCTCGCCATCAAATCCACCACGCTGCGGGTTGACCAGTCCATCCTG ACAGGCGAGTCTGTATCTGTCATCAAACACACGGAGCCCGTTCCTGACCCCCGAGCTGTC AACCAGGACAAGAAGAACATGCTTTTCTCGGGCACCAACATTGCAGCCGGCAAGGCCTTG GGCATCGTGGCCACCACTGGTGTGGGCACCGAGATTGGGAAGATCCGAGACCAAATGGCT GCCACAGAACAGGACAAGACCCCCTTGCAGCAGAAGCTGGATGAGTTTGGGGAGCAGCTC TCCAAGGTCATCTCCCTCATCTGTGTGGCTGTCTGGCTTATCAACATTGGCCACTTCAAC GACCCCGTCCATGGGGGCTCCTGGTTCCGCGGGGCCATCTACTACTTTAAGATTGCCGTG GCCTTGGCTGTGGCTGCCATCCCCGAAGGTCTTCCTGCAGTCATCACCACCTGCCTGGCC CTGGGTACCCGTCGGATGGCAAAGAAGAATGCCATTGTAAGAAGCTTGCCCTCCGTAGAG ACCCTGGGCTGCACCTCTGTCATCTGTTCCGACAAGACAGGCACCCTCACCACCAACCAG ATGTCTGTCTGCAAGATGTTTATCATTGACAAGGTGGATGGGGACATCTGCCTCCTGAAT GAGTTCTCCATCACCGGCTCCACTTACGCTCCAGAGGGAGAGGTCTTGAAGAATGATAAG CCAGTCCGGCCAGGGCAGTATGACGGGCTGGTGGAGCTGGCCACCATCTGTGCCCTCTGC AATGACTCCTCCTTGGACTTCAACGAGGCCAAAGGTGTCTATGAGAAGGTCGGCGAGGCC ACCGAGACAGCACTCACCACCCTGGTGGAGAAGATGAATGTGTTCAACACGGATGTGAGA AGCCTCTCGAAGGTGGAGAGAGCCAACGCCTGCAACTCGGTGATCCGCCAGCTAATGAAG AAGGAATTCACCCTGGAGTTCTCCCGAGACAGAAAGTCCATGTCTGTCTATTGCTCCCCA GCCAAATCTTCCCGGGCTGCTGTGGGCAACAAGATGTTTGTCAAGGGTGCCCCTGAGGGC GTCATCGACCGCTGTAACTATGTGCGAGTTGGCACCACCCGGGTGCCACTGACGGGGCCG GTGAAGGAAAAGATCATGGCGGTGATCAAGGAGTGGGGCACTGGCCGGGACACCCTGCGC TGCTTGGCCCTGGCCACCCGGGACACCCCCCCGAAGCGAGAGGAAATGGTCCTGGATGAC TCTGCCAGGTTCCTGGAGTATGAGACGGACCTGACATTCGTGGGTGTAGTGGGCATGCTG GACCCTCCGCGCAAGGAGGTCACGGGCTCCATCCAGCTGTGCCGTGACGCCGGGATCCGG GTGATCATGATCACTGGGGACAACAAGGGCACAGCCATTGCCATCTGCCGGCGAATTGGC ATCTTTGGGGAGAACGAGGAGGTGGCCGATCGCGCCTACACGGGCCGAGAGTTCGACGAC CTGCCCCTGGCTGAACAGCGGGAAGCCTGCCGACGTGCCTGCTGCTTCGCCCGTGTGGAG CCCTCGCACAAGTCCAAGATTGTGGAGTACCTGCAGTCCTACGATGAGATCACAGCCATG ACAGGTGATGGCGTCAATGACGCCCCTGCCCTGAAGAAGGCTGAGATTGGCATTGCCATG GGATCTGGCACTGCCGTGGCCAAGACTGCCTCTGAGATGGTGCTGGCTGACGACAACTTC TCCACCATCGTAGCTGCTGTGGAGGAGGGCCGCGCCATCTACAACAACATGAAGCAGTTC ATCCGCTACCTCATTTCCTCCAACGTGGGCGAGGTGGTCTGTATCTTCCTGACCGCTGCC CTGGGGCTGCCTGAGGCCCTGATCCCGGTGCAGCTGCTATGGGTGAACTTGGTGACCGAC GGGCTCCCAGCCACAGCCCTGGGCTTCAACCCACCAGACCTGGACATCATGGACCGCCCC CCCCGGAGCCCCAAGGAGCCCCTCATCAGTGGCTGGCTCTTCTTCCGCTACATGGCAATC GGGGGCTATGTGGGTGCAGCCACCGTGGGAGCAGCTGCCTGGTGGTTCCTGTACGCTGAG GATGGGCCTCATGTCAACTACAGCCAGCTGACTCACTTCATGCAGTGCACCGAGGACAAC ACCCACTTTGAGGGCATAGACTGTGAGGTCTTCGAGGCCCCCGAGCCCATGACCATGGCC CTGTCCGTGCTGGTGACCATCGAGATGTGCAATGCACTGAACAGCCTGTCCGAGAACCAG TCCCTGCTGCGGATGCCACCCTGGGTGAACATCTGGCTGCTGGGCTCCATCTGCCTCTCC ATGTCCCTGCACTTCCTCATCCTCTATGTTGACCCCCTGCCGATGATCTTCAAGCTCCGG GCCCTGGACCTCACCCAGTGGCTCATGGTCCTCAAGATCTCACTGCCAGTCATTGGGCTC GACGAAATCCTCAAGTTCGTTGCTCGGAACTACCTAGAGGGATAA PF00689 Cation_ATPase_C PF00690 Cation_ATPase_N PF00122 E1-E2_ATPase PF00702 Hydrolase component intrinsic to membrane component integral to membrane component membrane component cell function ATPase activity, coupled to transmembrane movement of ions, phosphorylative mechanism function hydrolase activity function di-, tri-valent inorganic cation transporter activity function nucleotide binding function calcium ion transporter activity function transporter activity function calcium-transporting ATPase activity function purine nucleotide binding function adenyl nucleotide binding function binding function ATP binding function hydrolase activity, acting on acid anhydrides function cation transporter activity function catalytic activity function ion transporter activity function hydrolase activity, acting on acid anhydrides, catalyzing transmembrane movement of substances process cation transport process di-, tri-valent inorganic cation transport process calcium ion transport process transport process hydrogen transport process physiological process process proton transport process cellular physiological process process metabolism process ion transport "
drug:(6E)-7-{6-[(1E)-OCT-1-ENYL]-2,3-DIAZABICYCLO[2.2.1]HEPT-2-EN-5-YL}HEPT-6-ENOIC ACID	" experimental This compound belongs to the carbocyclic fatty acids. These are fatty acids contaning a carbocylic ring . Carbocyclic Fatty Acids Organic Compounds Lipids Fatty Acids and Conjugates Carbocyclic Fatty Acids Amino Fatty Acids Heterocyclic Fatty Acids Unsaturated Fatty Acids Azo Compounds Carboxylic Acids Polyamines Enolates azo compound polyamine enolate carboxylic acid carboxylic acid derivative organonitrogen compound logP 5.96 ALOGPS logS -6.1 ALOGPS Water Solubility 2.70e-04 g/l ALOGPS logP 5.07 ChemAxon IUPAC Name (6E)-7-[(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-6-enoic acid ChemAxon Traditional IUPAC Name (6E)-7-[(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-6-enoic acid ChemAxon Molecular Weight 332.4803 ChemAxon Monoisotopic Weight 332.246378278 ChemAxon SMILES [H][C@]12C[C@]([H])(N=N1)[C@]([H])(\C=C\CCCCC(O)=O)[C@@]2([H])\C=C\CCCCCC ChemAxon Molecular Formula C20H32N2O2 ChemAxon InChI InChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h9-10,12-13,16-19H,2-8,11,14-15H2,1H3,(H,23,24)/b12-9+,13-10+/t16-,17-,18-,19+/m1/s1 ChemAxon InChIKey InChIKey=SRTCYJVIMJMLJO-ZPOCGUEASA-N ChemAxon Polar Surface Area (PSA) 62.02 ChemAxon Refractivity 99.23 ChemAxon Polarizability 40.17 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.39 ChemAxon pKa (strongest basic) 1.06 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon Ghose Filter true ChemAxon PDB U51 BE0000117 Prostacyclin synthase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prostacyclin synthase Secondary metabolites biosynthesis, transport and catabolism Catalyzes the isomerization of prostaglandin H2 to prostacyclin (= prostaglandin I2) PTGIS 20q13.13 Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass membrane protein 1-20 7.33 57105.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9603 GenAtlas PTGIS GeneCards PTGIS GenBank Gene Database D38145 GenBank Protein Database 10944956 UniProtKB Q16647 UniProt Accession PTGIS_HUMAN EC 5.3.99.4 Prostaglandin I2 synthase >Prostacyclin synthase MAWAALLGLLAALLLLLLLSRRRTRRPGEPPLDLGSIPWLGYALDFGKDAASFLTRMKEK HGDIFTILVGGRYVTVLLDPHSYDAVVWEPRTRLDFHAYAIFLMERIFDVQLPHYSPSDE KARMKLTLLHRELQALTEAMYTNLHAVLLGDATEAGSGWHEMGLLDFSYSFLLRAGYLTL YGIEALPRTHESQAQDRVHSADVFHTFRQLDRLLPKLARGSLSVGDKDHMCSVKSRLWKL LSPARLARRAHRSKWLESYLLHLEEMGVSEEMQARALVLQLWATQGNMGPAAFWLLLFLL KNPEALAAVRGELESILWQAEQPVSQTTTLPQKVLDSTPVLDSVLSESLRLTAAPFITRE VVVDLAMPMADGREFNLRRGDRLLLFPFLSPQRDPEIYTDPEVFKYNRFLNPDGSEKKDF YKDGKRLKNYNMPWGAGHNHCLGRSYAVNSIKQFVFLVLVHLDLELINADVEIPEFDLSR YGFGLMQPEHDVPVRYRIRP >1503 bp ATGGCTTGGGCCGCGCTCCTCGGCCTCCTGGCCGCACTGTTGCTGCTGCTGCTACTGAGC CGCCGCCGCACGCGGCGACCTGGTGAGCCTCCCCTGGACCTGGGCAGCATCCCCTGGTTG GGGTATGCCTTGGACTTTGGAAAAGATGCTGCCAGCTTCCTCACGAGGATGAAGGAGAAG CACGGTGACATCTTTACTATACTGGTTGGGGGCAGGTATGTCACCGTTCTCCTGGACCCA CACTCCTACGACGCGGTGGTGTGGGAGCCTCGCACCAGGCTCGACTTCCATGCCTATGCC ATCTTCCTCATGGAGAGGATTTTTGATGTGCAGCTTCCACATTACAGCCCCAGTGATGAA AAGGCCAGGATGAAACTGACTCTTCTCCACAGAGAGCTCCAGGCACTCACAGAAGCCATG TATACCAACCTCCATGCAGTGCTGTTGGGCGATGCTACAGAAGCAGGCAGTGGCTGGCAC GAGATGGGTCTCCTCGACTTCTCCTACAGCTTCCTGCTCAGAGCCGGCTACCTGACTCTT TACGGAATTGAGGCGCTGCCACGCACCCATGAAAGCCAGGCCCAGGACCGCGTCCACTCA GCTGATGTCTTCCACACCTTTCGCCAGCTCGACCGGCTGCTCCCCAAACTGGCCCGTGGC TCCCTGTCAGTGGGGGACAAGGACCACATGTGCAGTGTCAAAAGTCGCCTGTGGAAGCTG CTATCCCCAGCCAGGCTGGCCAGGCGGGCCCACCGGAGCAAATGGCTGGAGAGTTACCTG CTGCACCTGGAGGAGATGGGTGTGTCAGAGGAGATGCAGGCACGGGCCCTGGTGCTGCAG CTGTGGGCCACACAGGGGAATATGGGTCCCGCTGCCTTCTGGCTCCTGCTCTTCCTTCTC AAGAATCCTGAAGCCCTGGCTGCTGTCCGCGGAGAGCTCGAGAGTATCCTTTGGCAAGCG GAGCAGCCTGTCTCGCAGACGACCACTCTCCCACAGAAGGTTCTAGACAGCACACCTGTG CTTGATAGCGTGCTGAGTGAGAGCCTCAGGCTTACAGCTGCCCCCTTCATCACCCGCGAG GTTGTGGTGGACCTGGCCATGCCCATGGCAGACGGGAGAGAATTCAACCTGCGACGTGGT GACCGCCTCCTCCTCTTCCCCTTCCTGAGCCCCCAGAGAGACCCAGAAATCTACACAGAC CCAGAGGTATTTAAATACAACCGATTCCTGAACCCTGACGGATCAGAGAAGAAAGACTTT TACAAGGATGGGAAACGGCTGAAGAATTACAACATGCCCTGGGGGGCGGGGCACAATCAC TGCCTGGGGAGGAGTTATGCGGTCAACAGCATCAAACAATTTGTGTTCCTTGTGCTGGTG CACTTGGACTTGGAGCTGATCAACGCAGATGTGGAGATCCCTGAGTTTGACCTCAGCAGG TACGGCTTCGGTCTGATGCAGCCGGAACACGACGTGCCCGTCCGCTACCGCATCCGCCCA TGA PF00067 p450 function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function binding function tetrapyrrole binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "
drug:(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID)	" experimental This compound belongs to the organic phosphonic acids. These are organic compounds containing phosphonic acid. Organic Phosphonic Acids Organic Compounds Organophosphorus Compounds Organic Phosphonic Acids and Derivatives Organic Phosphonic Acids Polyamines polyamine logP 3.08 ALOGPS logS -2.4 ALOGPS Water Solubility 1.57e+00 g/l ALOGPS logP 4.06 ChemAxon IUPAC Name [(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid ChemAxon Traditional IUPAC Name (6E,11E)-9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid ChemAxon Molecular Weight 396.3958 ChemAxon Monoisotopic Weight 396.183061844 ChemAxon SMILES CCCCC\C=C\CC(C\C=C\CCCCC)(P(O)(O)=O)P(O)(O)=O ChemAxon Molecular Formula C17H34O6P2 ChemAxon InChI InChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+ ChemAxon InChIKey InChIKey=PFKBXXKNHWTTCS-PHEQNACWSA-N ChemAxon Polar Surface Area (PSA) 115.06 ChemAxon Refractivity 104.19 ChemAxon Polarizability 41.54 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.15 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25023881 PubChem Substance 99445000 ChemSpider 22378181 PDB SC0 BE0003570 Geranylgeranyl pyrophosphate synthase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Geranylgeranyl pyrophosphate synthase Coenzyme transport and metabolism Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins GGPS1 1q43 Cytoplasm None 6.06 34870.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:4249 GeneCards GGPS1 GenBank Gene Database AB017971 GenBank Protein Database 4520350 UniProtKB O95749 UniProt Accession GGPPS_HUMAN Dimethylallyltranstransferase Farnesyltranstransferase Geranylgeranyl diphosphate synthase Geranyltranstransferase GGPP synthetase GGPPSase >Geranylgeranyl pyrophosphate synthetase MEKTQETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIIIEVTEMLHNAS LLIDDIEDNSKLRRGFPVAHSIYGIPSVINSANYVYFLGLEKVLTLDHPDAVKLFTRQLL ELHQGQGLDIYWRDNYTCPTEEEYKAMVLQKTGGLFGLAVGLMQLFSDYKEDLKPLLNTL GLFFQIRDDYANLHSKEYSENKSFCEDLTEGKFSFPTIHAIWSRPESTQVQNILRQRTEN IDIKKYCVHYLEDVGSFEYTRNTLKELEAKAYKQIDARGGNPELVALVKHLSKMFKEENE PF00348 polyprenyl_synt process primary metabolism process lipid metabolism process cellular lipid metabolism process isoprenoid metabolism process isoprenoid biosynthesis process physiological process process metabolism "
drug:(6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one	" experimental This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Beta Amino Acids and Derivatives Anisoles Alkyl Aryl Ethers Hydropyrimidines Tertiary Carboxylic Acid Amides Guanidines Tertiary Amines Polyamines Carboxylic Acids phenol ether anisole alkyl aryl ether hydropyrimidine tertiary carboxylic acid amide carboxamide group tertiary amine guanidine ether polyamine carboxylic acid carboxylic acid derivative amine organonitrogen compound logP 3.5 ALOGPS logS -5 ALOGPS Water Solubility 3.84e-03 g/l ALOGPS logP 3.37 ChemAxon IUPAC Name (6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one ChemAxon Traditional IUPAC Name (6R)-2-amino-6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}-3,6-dimethyl-5H-pyrimidin-4-one ChemAxon Molecular Weight 351.4421 ChemAxon Monoisotopic Weight 351.194677059 ChemAxon SMILES COC1=CC(=CC=C1)C1=CC(CC[C@]2(C)CC(=O)N(C)C(N)=N2)=CC=C1 ChemAxon Molecular Formula C21H25N3O2 ChemAxon InChI InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1 ChemAxon InChIKey InChIKey=VDFBMQAUECXNKR-OAQYLSRUSA-N ChemAxon Polar Surface Area (PSA) 67.92 ChemAxon Refractivity 102.7 ChemAxon Polarizability 39.61 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 19.17 ChemAxon pKa (strongest basic) 6.79 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16040323 PubChem Substance 99443990 ChemSpider 13168868 PDB C27 BE0000988 Beta-secretase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-secretase 1 Involved in aspartic-type signal peptidase activity Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the generation and extracellular release of beta-cleaved soluble APP, and a corresponding cell-associated C-terminal fragment which is later released by gamma-secretase BACE1 11q23.2-q23.3 Membrane; single-pass type I membrane protein 458-478 5.19 55764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:933 GenAtlas BACE1 GeneCards BACE1 GenBank Gene Database AF190725 GenBank Protein Database 6118539 UniProtKB P56817 UniProt Accession BACE1_HUMAN Asp 2 ASP2 Aspartyl protease 2 Beta-secretase 1 precursor Beta-site amyloid precursor protein cleaving enzyme 1 Beta-site APP cleaving enzyme 1 EC 3.4.23.46 Memapsin-2 Membrane-associated aspartic protease 2 >Beta-secretase 1 precursor MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSF VEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSST YRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGIL GLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGI DHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKK VFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRIT ILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC HVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQW RCLRCLRQQHDDFADDISLLK >1506 bp ATGGCCCAAGCCCTGCCCTGGCTCCTGCTGTGGATGGGCGCGGGAGTGCTGCCTGCCCAC GGCACCCAGCACGGCATCCGGCTGCCCCTGCGCAGCGGCCTGGGGGGCGCCCCCCTGGGG CTGCGGCTGCCCCGGGAGACCGACGAAGAGCCCGAGGAGCCCGGCCGGAGGGGCAGCTTT GTGGAGATGGTGGACAACCTGAGGGGCAAGTCGGGGCAGGGCTACTACGTGGAGATGACC GTGGGCAGCCCCCCGCAGACGCTCAACATCCTGGTGGATACAGGCAGCAGTAACTTTGCA GTGGGTGCTGCCCCCCACCCCTTCCTGCATCGCTACTACCAGAGGCAGCTGTCCAGCACA TACCGGGACCTCCGGAAGGGTGTGTATGTGCCCTACACCCAGGGCAAGTGGGAAGGGGAG CTGGGCACCGACCTGGTAAGCATCCCCCATGGCCCCAACGTCACTGTGCGTGCCAACATT GCTGCCATCACTGAATCAGACAAGTTCTTCATCAACGGCTCCAACTGGGAAGGCATCCTG GGGCTGGCCTATGCTGAGATTGCCAGGCCTGACGACTCCCTGGAGCCTTTCTTTGACTCT CTGGTAAAGCAGACCCACGTTCCCAACCTCTTCTCCCTGCAGCTTTGTGGTGCTGGCTTC CCCCTCAACCAGTCTGAAGTGCTGGCCTCTGTCGGAGGGAGCATGATCATTGGAGGTATC GACCACTCGCTGTACACAGGCAGTCTCTGGTATACACCCATCCGGCGGGAGTGGTATTAT GAGGTGATCATTGTGCGGGTGGAGATCAATGGACAGGATCTGAAAATGGACTGCAAGGAG TACAACTATGACAAGAGCATTGTGGACAGTGGCACCACCAACCTTCGTTTGCCCAAGAAA GTGTTTGAAGCTGCAGTCAAATCCATCAAGGCAGCCTCCTCCACGGAGAAGTTCCCTGAT GGTTTCTGGCTAGGAGAGCAGCTGGTGTGCTGGCAAGCAGGCACCACCCCTTGGAACATT TTCCCAGTCATCTCACTCTACCTAATGGGTGAGGTTACCAACCAGTCCTTCCGCATCACC ATCCTTCCGCAGCAATACCTGCGGCCAGTGGAAGATGTGGCCACGTCCCAAGACGACTGT TACAAGTTTGCCATCTCACAGTCATCCACGGGCACTGTTATGGGAGCTGTTATCATGGAG GGCTTCTACGTTGTCTTTGATCGGGCCCGAAAACGAATTGGCTTTGCTGTCAGCGCTTGC CATGTGCACGATGAGTTCAGGACGGCAGCGGTGGAAGGCCCTTTTGTCACCTTGGACATG GAAGACTGTGGCTACAACATTCCACAGACAGATGAGTCAACCCTCATGACCATAGCCTAT GTCATGGCTGCCATCTGCGCCCTCTTCATGCTGCCACTCTGCCTCATGGTGTGTCAGTGG CGCTGCCTCCGCTGCCTGCGCCAGCAGCATGATGACTTTGCTGATGACATCTCCCTGCTG AAGTGA PF00026 Asp function hydrolase activity function peptidase activity function endopeptidase activity function pepsin A activity function aspartic-type endopeptidase activity function catalytic activity function aspartic-type signal peptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one	" experimental This compound belongs to the benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Benzylethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzylethers Alkyl Aryl Ethers Fluorobenzenes Aryl Chlorides Pyrazines Aryl Fluorides Tertiary Carboxylic Acid Amides Pyrrolidines Tertiary Amines Enolates Polyamines Carboxylic Acids Organofluorides Organochlorides alkyl aryl ether fluorobenzene pyrazine aryl chloride aryl halide aryl fluoride tertiary carboxylic acid amide pyrrolidine carboxamide group tertiary amine polyamine carboxylic acid derivative enolate ether carboxylic acid organofluoride organochloride organohalogen amine organonitrogen compound logP 2.66 ALOGPS logS -4.1 ALOGPS Water Solubility 2.89e-02 g/l ALOGPS logP 2.39 ChemAxon IUPAC Name (6S)-1-chloro-3-[(4-fluorophenyl)methoxy]-6-[(pyrrolidin-1-yl)carbonyl]-4H,6H-pyrrolo[1,2-a]pyrazin-4-one ChemAxon Traditional IUPAC Name (6S)-1-chloro-3-[(4-fluorophenyl)methoxy]-6-[(pyrrolidin-1-yl)carbonyl]-6H-pyrrolo[1,2-a]pyrazin-4-one ChemAxon Molecular Weight 389.808 ChemAxon Monoisotopic Weight 389.094247337 ChemAxon SMILES [H][C@]1(C=CC2=C(Cl)N=C(OCC3=CC=C(F)C=C3)C(=O)N12)C(=O)N1CCCC1 ChemAxon Molecular Formula C19H17ClFN3O3 ChemAxon InChI InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1 ChemAxon InChIKey InChIKey=HPAFVLDARQIHPU-HNNXBMFYSA-N ChemAxon Polar Surface Area (PSA) 62.21 ChemAxon Refractivity 109.54 ChemAxon Polarizability 37.22 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 14.85 ChemAxon pKa (strongest basic) -4.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937054 PubChem Substance 99443619 PDB 552 BE0002148 Prolyl endopeptidase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prolyl endopeptidase Amino acid transport and metabolism Cleaves peptide bonds on the C-terminal side of prolyl residues within peptides that are up to approximately 30 amino acids long PREP 6q22 Cytoplasm None 5.58 80764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9358 GenAtlas PREP GeneCards PREP GenBank Gene Database X74496 GenBank Protein Database 558596 UniProtKB P48147 UniProt Accession PPCE_HUMAN EC 3.4.21.26 PE Post-proline cleaving enzyme >Prolyl endopeptidase MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIR GLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILS DDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTH DGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAEL SDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVF TFKTNRQSPNYRVINIDFWDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNI LQLHDLTTGALLKTFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPR VFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISI TPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKE GYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYG CSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIV GRSRKQSNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP >2133 bp ATGCTGTCCTTCCAGTACCCCGACGTGTACCGCGACGAGACCGCCGTACAGGATTATCAT GGTCATAAAATTTGTGACCCTTACGCCTGGCTTGAAGACCCCGACAGTGAACAGACTAAG GCCTTTGTGGAGGCCCAGAATAAGATTACTGTGCCATTTCTTGAGCAGTGTCCCATCAGA GGTTTATACAAAGAGAGAATGACTGAACTATATGATTATCCCAAGTATAGTTGCCACTTC AAGAAAGGAAAACGGTATTTTTATTTTTACAATACAGGTTTGCAGAACCAGCGAGTATTA TATGTACAGGATTCCTTAGAGGGGGAGGCCAGAGTGTTCCTGGACCCCAACATACTGTCT GACGATGGCACAGTGGCACTCCGAGGTTATGCGTTCAGCGAAGATGGTGAATATTTTGCC TATGGTCTGAGTGCCAGTGGCTCAGACTGGGTGACAATCAAGTTCATGAAAGTTGATGGT GCCAAAGAGCTTCCAGATGTGCTTGAAAGAGTCAAGTTCAGCTGTATGGCCTGGACCCAT GATGGGAAGGGAATGTTCTACAACTCATACCCTCAACAGGATGGAAAAAGTGATGGCACA GAGACATCTACCAATCTCCACCAAAAGCTCTACTACCATGTCTTGGGAACCGATCAGTCA GAAGATATTTTGTGTGCTGAGTTTCCTGATGAACCTAAATGGATGGGTGGAGCTGAGTTA TCTGATGATGGCCGCTATGTCTTGTTATCAATAAGGGAAGGATGTGATCCAGTAAACCGA CTCTGGTACTGTGACCTACAGCAGGAATCCAGTGGCATCGCGGGAATCCTGAAGTGGGTA AAACTGATTGACAACTTTGAAGGGGAATATGACTACGTGACCAATGAGGGGACGGTGTTC ACATTCAAGACGAATCGCCAGTCTCCCAACTATCGCGTGATCAACATTGACTTCTGGGAT CCTGAAGAGTCTAAGTGGAAAGTACTTGTTCCTGAGCATGAGAAAGATGTCTTAGAATGG ATAGCTTGTGTCAGGTCCAACTTCTTGGTCTTATGCTACCTCCATGACGTCAAGAACATT CTGCAGCTCCATGACCTGACTACTGGTGCTCTCCTTAAGACCTTCCCGCTCGATGTCGGC AGCATTGTAGGGTACAGCGGTCAGAAGAAGGACACTGAAATCTTCTATCAGTTTACTTCC TTTTTATCTCCAGGTATCATTTATCACTGTGATCTTACCAAAGAGGAGCTGGAGCCAAGA GTTTTCCGAGAGGTGACCGTAAAAGGAATTGATGCTTCTGATTACCAGACAGTCCAGATT TTCTACCCTAGCAAGGATGGTACGAAGATTCCAATGTTCATTGTGCATAAAAAAGGCATA AAATTGGATGGCTCTCATCCAGCTTTCTTATATGGCTATGGCGGCTTCAACATATCCATC ACACCCAACTACAGTGTTTCCAGGCTTATTTTTGTGAGACACATGGGTGGTATCCTGGCA GTGGCCAACATCAGAGGAGGTGGCGAATATGGAGAGACGTGGCATAAAGGTGGTATCTTG GCCAACAAACAAAACTGCTTTGATGACTTTCAGTGTGCTGCTGAGTATCTGATCAAGGAA GGTTACACATCTCCCAAGAGGCTGACTATTAATGGAGGTTCAAATGGAGGCCTCTTAGTG GCTGCTTGTGCAAATCAGAGACCTGACCTCTTTGGTTGTGTTATTGCCCAAGTTGGAGTA ATGGACATGCTGAAGTTTCATAAATATACCATCGGCCATGCTTGGACCACTGATTATGGG TGCTCGGACAGCAAACAACACTTTGAATGGCTTGTCAAATACTCTCCATTGCATAATGTG AAGTTACCAGAAGCAGATGACATCCAGTACCCGTCCATGCTGCTCCTCACTGCTGACCAT GATGACCGCGTGGTCCCGCTTCACTCCCTGAAGTTCATTGCCACCCTTCAGTACATCGTG GGCCGCAGCAGGAAGCAAAGCAACCCCCTGCTTATCCACGTGGACACCAAGGCGGGCCAC GGGGCGGGGAAGCCCACAGCCAAAGTGATAGAGGAAGTCTCAGACATGTTTGCGTTCATC GCGCGGTGCCTGAATGTCGACTGGATTCCATAA PF00326 Peptidase_S9 PF02897 Peptidase_S9_N function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function serine-type peptidase activity function catalytic activity function prolyl oligopeptidase activity function hydrolase activity process proteolysis process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism "
drug:(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one	" experimental This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Beta Amino Acids and Derivatives Anisoles Alkyl Aryl Ethers Hydropyrimidines Tertiary Carboxylic Acid Amides Guanidines Tertiary Amines Polyamines Carboxylic Acids phenol ether anisole alkyl aryl ether hydropyrimidine tertiary carboxylic acid amide carboxamide group tertiary amine guanidine ether polyamine carboxylic acid carboxylic acid derivative amine organonitrogen compound logP 3.03 ALOGPS logS -4.3 ALOGPS Water Solubility 1.67e-02 g/l ALOGPS logP 2.63 ChemAxon IUPAC Name (6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one ChemAxon Traditional IUPAC Name (6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one ChemAxon Molecular Weight 323.3889 ChemAxon Monoisotopic Weight 323.163376931 ChemAxon SMILES COC1=CC(=CC=C1)C1=CC(=CC=C1)[C@]1(C)CC(=O)N(C)C(N)=N1 ChemAxon Molecular Formula C19H21N3O2 ChemAxon InChI InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1 ChemAxon InChIKey InChIKey=LQOCXPOKEPYGTJ-IBGZPJMESA-N ChemAxon Polar Surface Area (PSA) 67.92 ChemAxon Refractivity 93.34 ChemAxon Polarizability 36.02 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 18.23 ChemAxon pKa (strongest basic) 6.58 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 17749735 PubChem Substance 99444345 PDB H24 BE0000988 Beta-secretase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-secretase 1 Involved in aspartic-type signal peptidase activity Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the generation and extracellular release of beta-cleaved soluble APP, and a corresponding cell-associated C-terminal fragment which is later released by gamma-secretase BACE1 11q23.2-q23.3 Membrane; single-pass type I membrane protein 458-478 5.19 55764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:933 GenAtlas BACE1 GeneCards BACE1 GenBank Gene Database AF190725 GenBank Protein Database 6118539 UniProtKB P56817 UniProt Accession BACE1_HUMAN Asp 2 ASP2 Aspartyl protease 2 Beta-secretase 1 precursor Beta-site amyloid precursor protein cleaving enzyme 1 Beta-site APP cleaving enzyme 1 EC 3.4.23.46 Memapsin-2 Membrane-associated aspartic protease 2 >Beta-secretase 1 precursor MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSF VEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSST YRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGIL GLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGI DHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKK VFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRIT ILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC HVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQW RCLRCLRQQHDDFADDISLLK >1506 bp ATGGCCCAAGCCCTGCCCTGGCTCCTGCTGTGGATGGGCGCGGGAGTGCTGCCTGCCCAC GGCACCCAGCACGGCATCCGGCTGCCCCTGCGCAGCGGCCTGGGGGGCGCCCCCCTGGGG CTGCGGCTGCCCCGGGAGACCGACGAAGAGCCCGAGGAGCCCGGCCGGAGGGGCAGCTTT GTGGAGATGGTGGACAACCTGAGGGGCAAGTCGGGGCAGGGCTACTACGTGGAGATGACC GTGGGCAGCCCCCCGCAGACGCTCAACATCCTGGTGGATACAGGCAGCAGTAACTTTGCA GTGGGTGCTGCCCCCCACCCCTTCCTGCATCGCTACTACCAGAGGCAGCTGTCCAGCACA TACCGGGACCTCCGGAAGGGTGTGTATGTGCCCTACACCCAGGGCAAGTGGGAAGGGGAG CTGGGCACCGACCTGGTAAGCATCCCCCATGGCCCCAACGTCACTGTGCGTGCCAACATT GCTGCCATCACTGAATCAGACAAGTTCTTCATCAACGGCTCCAACTGGGAAGGCATCCTG GGGCTGGCCTATGCTGAGATTGCCAGGCCTGACGACTCCCTGGAGCCTTTCTTTGACTCT CTGGTAAAGCAGACCCACGTTCCCAACCTCTTCTCCCTGCAGCTTTGTGGTGCTGGCTTC CCCCTCAACCAGTCTGAAGTGCTGGCCTCTGTCGGAGGGAGCATGATCATTGGAGGTATC GACCACTCGCTGTACACAGGCAGTCTCTGGTATACACCCATCCGGCGGGAGTGGTATTAT GAGGTGATCATTGTGCGGGTGGAGATCAATGGACAGGATCTGAAAATGGACTGCAAGGAG TACAACTATGACAAGAGCATTGTGGACAGTGGCACCACCAACCTTCGTTTGCCCAAGAAA GTGTTTGAAGCTGCAGTCAAATCCATCAAGGCAGCCTCCTCCACGGAGAAGTTCCCTGAT GGTTTCTGGCTAGGAGAGCAGCTGGTGTGCTGGCAAGCAGGCACCACCCCTTGGAACATT TTCCCAGTCATCTCACTCTACCTAATGGGTGAGGTTACCAACCAGTCCTTCCGCATCACC ATCCTTCCGCAGCAATACCTGCGGCCAGTGGAAGATGTGGCCACGTCCCAAGACGACTGT TACAAGTTTGCCATCTCACAGTCATCCACGGGCACTGTTATGGGAGCTGTTATCATGGAG GGCTTCTACGTTGTCTTTGATCGGGCCCGAAAACGAATTGGCTTTGCTGTCAGCGCTTGC CATGTGCACGATGAGTTCAGGACGGCAGCGGTGGAAGGCCCTTTTGTCACCTTGGACATG GAAGACTGTGGCTACAACATTCCACAGACAGATGAGTCAACCCTCATGACCATAGCCTAT GTCATGGCTGCCATCTGCGCCCTCTTCATGCTGCCACTCTGCCTCATGGTGTGTCAGTGG CGCTGCCTCCGCTGCCTGCGCCAGCAGCATGATGACTTTGCTGATGACATCTCCCTGCTG AAGTGA PF00026 Asp function hydrolase activity function peptidase activity function endopeptidase activity function pepsin A activity function aspartic-type endopeptidase activity function catalytic activity function aspartic-type signal peptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:(6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE	" experimental This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Phenol Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenol Ethers Alkyl Aryl Ethers Dihydropyranones Fluorobenzenes Aryl Fluorides Carboxylic Acid Esters Enols Polyamines Organofluorides dihydropyranone fluorobenzene alkyl aryl ether pyran aryl halide aryl fluoride carboxylic acid ester ether polyamine carboxylic acid derivative enol organohalogen organofluoride logP 4.62 ALOGPS logS -5 ALOGPS Water Solubility 4.06e-03 g/l ALOGPS logP 4.8 ChemAxon IUPAC Name (6S)-6-cyclopentyl-6-{2-[3-fluoro-4-(propan-2-yloxy)phenyl]ethyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one ChemAxon Traditional IUPAC Name (6S)-6-cyclopentyl-6-[2-(3-fluoro-4-isopropoxyphenyl)ethyl]-4-hydroxy-5H-pyran-2-one ChemAxon Molecular Weight 362.4351 ChemAxon Monoisotopic Weight 362.189337557 ChemAxon SMILES CC(C)OC1=CC=C(CC[C@]2(CC(O)=CC(=O)O2)C2CCCC2)C=C1F ChemAxon Molecular Formula C21H27FO4 ChemAxon InChI InChI=1S/C21H27FO4/c1-14(2)25-19-8-7-15(11-18(19)22)9-10-21(16-5-3-4-6-16)13-17(23)12-20(24)26-21/h7-8,11-12,14,16,23H,3-6,9-10,13H2,1-2H3/t21-/m0/s1 ChemAxon InChIKey InChIKey=AKNIHFDXRAOPAI-NRFANRHFSA-N ChemAxon Polar Surface Area (PSA) 55.76 ChemAxon Refractivity 98.52 ChemAxon Polarizability 39.11 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 7.02 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 9547969 PubChem Substance 99444861 ChemSpider 20153859 PDB PFI BE0001478 Genome polyprotein HCV # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Genome polyprotein Involved in structural molecule activity NS5B is a RNA-dependent RNA polymerase that plays an essential role in the virus replication Core protein p21:Endoplasmic reticulum; endoplasmic reticulum membrane; single-pass membrane protein 169-189 359-379 726-746 758-778 783-803 814-834 882-902 929-949 1658-1678 1806-1826 1829-1849 1851-1871 1882-1902 2990-3010 8.14 327196.0 HCV GenBank Gene Database M58335 GenBank Protein Database 329771 UniProtKB P26663 UniProt Accession POLG_HCVBK Capsid protein C Core protein p19 EC 2.7.7.48 EC 3.4.21.98 EC 3.4.22.- EC 3.6.1.- EC 3.6.1.15 Envelope glycoprotein E1 Envelope glycoprotein E2 Genome polyprotein [Contains: Core protein p21 gp32 gp35 gp68 gp70 Hepacivirin Non-structural protein 4A Non-structural protein 4B Non-structural protein 5A NS1 NS3P NS4A NS4B NS5A NS5B p21 p23 p27 p56 p68] p7 p70 p8 Protease NS2-3 RNA-directed RNA polymerase Serine protease/NTPase/helicase NS3 >Genome polyprotein [Contains: Core protein p21 MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRAPRKTSERSQPRG RRQPIPKARRPEGRTWAQPGYPWPLYGNEGLGWAGWLLSPRGSRPSWGPTDPRRRSRNLG KVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLA LLSCLTTPASAYEVHNVSGIYHVTNDCSNASIVYEAADLIMHTPGCVPCVREGNSSRCWV ALTPTLAARNVTIPTTTIRRHVDLLVGAAAFCSAMYVGDLCGSVFLVSQLFTFSPRRHVT LQDCNCSIYPGHVSGHRMAWDMMMNWSPTTALVVSQLLRIPQAVVDMVAGAHWGVLAGLA YYSMAGNWAKVLIVMLLFAGVDGDTHVTGGAQAKTTNRLVSMFASGPSQKIQLINTNGSW HINRTALNCNDSLQTGFLAALFYTHSFNSSGCPERMAQCRTIDKFDQGWGPITYAESSRS DQRPYCWHYPPPQCTIVPASEVCGPVYCFTPSPVVVGTTDRFGVPTYRWGENETDVLLLN NTRPPQGNWFGCTWMNSTGFTKTCGGPPCNIGGVGNNTLTCPTDCFRKHPEATYTKCGSG PWLTPRCMVDYPYRLWHYPCTVNFTIFKVRMYVGGVEHRLNAACNWTRGERCDLEDRDRP ELSPLLLSTTEWQVLPCSFTTLPALSTGLIHLHQNIVDVQYLYGIGSAVVSFAIKWEYVL LLFLLLADARVCACLWMMLLIAQAEAALENLVVLNSASVAGAHGILSFLVFFCAAWYIKG RLVPGATYALYGVWPLLLLLLALPPRAYAMDREMAASCGGAVFVGLVLLTLSPYYKVFLA RLIWWLQYFTTRAEADLHVWIPPLNARGGRDAIILLMCAVHPELIFDITKLLIAILGPLM VLQAGITRVPYFVRAQGLIHACMLVRKVAGGHYVQMAFMKLGALTGTYIYNHLTPLRDWP RAGLRDLAVAVEPVVFSDMETKIITWGADTAACGDIILGLPVSARRGKEILLGPADSLEG RGLRLLAPITAYSQQTRGLLGCIITSLTGRDKNQVEGEVQVVSTATQSFLATCVNGVCWT VYHGAGSKTLAAPKGPITQMYTNVDQDLVGWPKPPGARSLTPCTCGSSDLYLVTRHADVI PVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPFGHAVGIFRAAVCTRGVAKAVDFVPVES METTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAA TLGFGAYMSKAHGIDPNIRTGVRTITTGAPVTYSTYGKFLADGGCSGGAYDIIICDECHS TDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEVALSNTGEIPFYGKAI PIEAIRGGRHLIFCHSKKKCDELAAKLSGLGINAVAYYRGLDVSVIPTIGDVVVVATDAL MTGYTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTVPQDAVSRSQRRGRTGRGRRGIYR FVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWES VFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLIRLKPTLHG PTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVVTSTWVLVGGVLAALAAYCLTTGSV VIVGRIILSGRPAIVPDRELLYQEFDEMEECASHLPYIEQGMQLAEQFKQKALGLLQTAT KQAEAAAPVVESKWRALETFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTASITSP LTTQSTLLFNILGGWVAAQLAPPSAASAFVGAGIAGAAVGSIGLGKVLVDILAGYGAGVA GALVAFKVMSGEMPSTEDLVNLLPAILSPGALVVGVVCAAILRRHVGPGEGAVQWMNRLI AFASRGNHVSPTHYVPESDAAARVTQILSSLTITQLLKRLHQWINEDCSTPCSGSWLRDV WDWICTVLTDFKTWLQSKLLPQLPGVPFFSCQRGYKGVWRGDGIMQTTCPCGAQITGHVK NGSMRIVGPKTCSNTWHGTFPINAYTTGPCTPSPAPNYSRALWRVAAEEYVEVTRVGDFH YVTGMTTDNVKCPCQVPAPEFFSEVDGVRLHRYAPACRPLLREEVTFQVGLNQYLVGSQL PCEPEPDVAVLTSMLTDPSHITAETAKRRLARGSPPSLASSSASQLSAPSLKATCTTHHV SPDADLIEANLLWRQEMGGNITRVESENKVVVLDSFDPLRAEEDEREVSVPAEILRKSKK FPAAMPIWARPDYNPPLLESWKDPDYVPPVVHGCPLPPIKAPPIPPPRRKRTVVLTESSV SSALAELATKTFGSSESSAVDSGTATALPDQASDDGDKGSDVESYSSMPPLEGEPGDPDL SDGSWSTVSEEASEDVVCCSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATT SRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKF GYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIV FPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDT RCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRA SGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTE AMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETAR HTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQ IIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATC GKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYHSLSRARPRWFMLCLLLLSV GVGIYLLPNR >9033 bp ATGAGCACGAATCCTAAACCTCAAAGAAAAACCAAACGTAACACCAACCGCCGCCCACAG GACGTCAAGTTCCCGGGCGGTGGTCAGATCGTTGGTGGAGTTTACCTGTTGCCGCGCAGG GGCCCCAGGTTGGGTGTGCGCGCGCCCAGGAAGACTTCCGAGCGGTCGCAACCTCGTGGA AGGCGACAACCTATCCCCAAGGCTCGCCGGCCCGAGGGCAGGACCTGGGCTCAGCCCGGG TACCCTTGGCCTCTCTATGGCAATGAGGGCTTAGGGTGGGCAGGATGGCTCCTGTCACCC CGCGGCTCCCGGCCTAGTTGGGGCCCCACGGACCCCCGGCGTAGGTCGCGTAATTTGGGT AAGGTCATCGATACCCTCACATGCGGCTTCGCCGATCTCATGGGGTACATTCCGCTCGTC GGCGCCCCCCTGGGGGGCGCTGCCAGGGCCCTGGCACATGGTGTCCGGGTTCTGGAGGAC GGCGTGAACTATGCAACAGGGAATCTGCCCGGTTGCTCTTTTTCTATCTTCCTCTTGGCT CTGCTGTCCTGCCTGACCACCCCAGCTTCCGCTTACGAAGTGCACAACGTGTCCGGGATA TATCATGTCACGAACGACTGCTCCAACGCAAGCATTGTGTATGAGGCAGCGGACTTGATC ATGCATACTCCTGGGTGCGTGCCCTGCGTTCGGGAAGGCAACTCCTCCCGCTGCTGGGTA GCGCTCACTCCCACGCTCGCAGCCAGGAACGTCACCATCCCCACCACGACGATACGACGC CACGTCGATCTGCTCGTTGGGGCGGCTGCTTTCTGTTCCGCTATGTACGTGGGGGACCTC TGCGGATCTGTTTTCCTCGTCTCTCAGCTGTTCACCTTCTCGCCTCGCCGGCATGTGACA TTACAGGACTGTAACTGCTCAATTTATCCCGGCCATGTGTCGGGTCACCGTATGGCTTGG GACATGATGATGAACTGGTCGCCCACAACAGCCCTAGTGGTGTCGCAGTTACTCCGGATC CCACAAGCCGTCGTGGACATGGTGGCGGGGGCCCACTGGGGAGTCCTGGCGGGCCTTGCC TACTATTCCATGGCGGGGAACTGGGCTAAGGTTCTGATTGTGATGCTACTTTTTGCTGGC GTTGACGGGGATACCCACGTGACAGGGGGGGCGCAAGCCAAAACCACCAACAGGCTCGTG TCCATGTTCGCAAGTGGGCCGTCTCAGAAAATCCAGCTTATAAACACCAATGGGAGTTGG CACATCAACAGGACTGCCCTGAACTGCAATGACTCTCTCCAGACTGGGTTTCTTGCCGCG CTGTTCTACACACATAGTTTCAACTCGTCCGGGTGCCCAGAGCGCATGGCCCAGTGCCGC ACCATTGACAAGTTCGACCAGGGATGGGGTCCCATTACTTATGCTGAGTCTAGCAGATCA GACCAGAGGCCATATTGCTGGCACTACCCACCTCCACAATGTACCATCGTACCTGCGTCG GAGGTGTGCGGCCCAGTGTACTGCTTCACCCCAAGCCCTGTCGTCGTGGGGACGACCGAT CGTTTCGGTGTCCCTACGTATAGATGGGGGGAGAACGAGACTGACGTGCTGCTGCTCAAC AACACGCGGCCGCCGCAAGGCAACTGGTTCGGCTGCACATGGATGAATAGCACCGGGTTC ACCAAGACATGTGGGGGGCCCCCGTGTAACATCGGGGGGGTCGGCAACAACACCCTGACC TGCCCCACGGACTGCTTCCGGAAGCACCCCGAGGCTACCTACACAAAATGTGGTTCGGGG CCTTGGCTGACACCTAGGTGCATGGTTGACTATCCATACAGGCTCTGGCATTACCCCTGC ACTGTTAACTTTACCATCTTCAAGGTTAGGATGTATGTGGGGGGGGTGGAGCACAGGCTC AATGCTGCATGCAATTGGACCCGAGGAGAGCGTTGTGACTTGGAGGACAGGGATAGGCCG GAGCTCAGCCCGCTGCTGCTGTCTACAACAGAGTGGCAGGTACTGCCCTGTTCCTTCACC ACCCTACCAGCTCTGTCCACTGGCTTGATTCACCTCCATCAGAACATCGTGGACGTGCAA TACCTATACGGTATAGGGTCAGCGGTTGTCTCCTTTGCAATCAAATGGGAGTATGTCCTG TTGCTTTTCCTTCTCCTAGCGGACGCACGTGTCTGTGCCTGCTTGTGGATGATGCTGCTG ATAGCCCAGGCCGAGGCCGCCTTGGAGAACCTGGTGGTCCTCAATTCGGCGTCTGTGGCC GGCGCACATGGCATCCTCTCCTTCCTTGTGTTCTTCTGTGCCGCCTGGTACATCAAAGGC AGGCTGGTCCCTGGGGCGACATATGCTCTTTATGGCGTGTGGCCGCTGCTCCTGCTCTTG CTGGCATTACCACCGCGAGCTTACGCCATGGACCGGGAGATGGCTGCATCGTGCGGAGGC GCGGTTTTTGTGGGTCTGGTACTCCTGACTTTGTCACCATACTACAAGGTGTTCCTCGCT AGGCTCATATGGTGGTTACAATATTTTACCACCAGAGCCGAGGCGGACTTACATGTGTGG ATCCCCCCCCTCAACGCTCGGGGAGGCCGCGATGCCATCATCCTCCTCATGTGCGCAGTC CATCCAGAGCTAATCTTTGACATCACCAAACTTCTAATTGCCATACTCGGTCCGCTCATG GTGCTCCAAGCTGGCATAACCAGAGTGCCGTACTTCGTGCGCGCTCAAGGGCTCATTCAT GCATGCATGTTAGTGCGGAAGGTCGCTGGGGGTCATTATGTCCAAATGGCCTTCATGAAG CTGGGCGCGCTGACAGGCACGTACATTTACAACCATCTTACCCCGCTACGGGATTGGCCA CGCGCGGGCCTACGAGACCTTGCGGTGGCAGTGGAGCCCGTCGTCTTCTCCGACATGGAG ACCAAGATCATCACCTGGGGAGCAGACACCGCGGCGTGTGGGGACATCATCTTGGGTCTG CCCGTCTCCGCCCGAAGGGGAAAGGAGATACTCCTGGGCCCGGCCGATAGTCTTGAAGGG CGGGGGTTGCGACTCCTCGCGCCCATCACGGCCTACTCCCAACAGACGCGGGGCCTACTT GGTTGCATCATCACTAGCCTTACAGGCCGGGACAAGAACCAGGTCGAGGGAGAGGTTCAG GTGGTTTCCACCGCAACACAATCCTTCCTGGCGACCTGCGTCAACGGCGTGTGTTGGACC GTTTACCATGGTGCTGGCTCAAAGACCTTAGCCGCGCCAAAGGGGCCAATCACCCAGATG TACACTAATGTGGACCAGGACCTCGTCGGCTGGCCCAAGCCCCCCGGGGCGCGTTCCTTG ACACCATGCACCTGTGGCAGCTCAGACCTTTACTTGGTCACGAGACATGCTGACGTCATT CCGGTGCGCCGGCGGGGCGACAGTAGGGGGAGCCTGCTCTCCCCCAGGCCTGTCTCCTAC TTGAAGGGCTCTTCGGGTGGTCCACTGCTCTGCCCCTTCGGGCACGCTGTGGGCATCTTC CGGGCTGCCGTATGCACCCGGGGGGTTGCGAAGGCGGTGGACTTTGTGCCCGTAGAGTCC ATGGAAACTACTATGCGGTCTCCGGTCTTCACGGACAACTCATCCCCCCCGGCCGTACCG CAGTCATTTCAAGTGGCCCACCTACACGCTCCCACTGGCAGCGGCAAGAGTACTAAAGTG CCGGCTGCATATGCAGCCCAAGGGTACAAGGTGCTCGTCCTCAATCCGTCCGTTGCCGCT ACCTTAGGGTTTGGGGCGTATATGTCTAAGGCACACGGTATTGACCCCAACATCAGAACT GGGGTAAGGACCATTACCACAGGCGCCCCCGTCACATACTCTACCTATGGCAAGTTTCTT GCCGATGGTGGTTGCTCTGGGGGCGCTTATGACATCATAATATGTGATGAGTGCCATTCA ACTGACTCGACTACAATCTTGGGCATCGGCACAGTCCTGGACCAAGCGGAGACGGCTGGA GCGCGGCTTGTCGTGCTCGCCACCGCTACGCCTCCGGGATCGGTCACCGTGCCACACCCA AACATCGAGGAGGTGGCCCTGTCTAATACTGGAGAGATCCCCTTCTATGGCAAAGCCATC CCCATTGAAGCCATCAGGGGGGGAAGGCATCTCATTTTCTGTCATTCCAAGAAGAAGTGC GACGAGCTCGCCGCAAAGCTGTCAGGCCTCGGAATCAACGCTGTGGCGTATTACCGGGGG CTCGATGTGTCCGTCATACCAACTATCGGAGACGTCGTTGTCGTGGCAACAGACGCTCTG ATGACGGGCTATACGGGCGACTTTGACTCAGTGATCGACTGTAACACATGTGTCACCCAG ACAGTCGACTTCAGCTTGGATCCCACCTTCACCATTGAGACGACGACCGTGCCTCAAGAC GCAGTGTCGCGCTCGCAGCGGCGGGGTAGGACTGGCAGGGGTAGGAGAGGCATCTACAGG TTTGTGACTCCGGGAGAACGGCCCTCGGGCATGTTCGATTCCTCGGTCCTGTGTGAGTGC TATGACGCGGGCTGTGCTTGGTACGAGCTCACCCCGGCCGAGACCTCGGTTAGGTTGCGG GCCTACCTGAACACACCAGGGTTGCCCGTTTGCCAGGACCACCTGGAGTTCTGGGAGAGT GTCTTCACAGGCCTCACCCATATAGATGCACACTTCTTGTCCCAGACCAAGCAGGCAGGA GACAACTTCCCCTACCTGGTAGCATACCAAGCCACGGTGTGCGCCAGGGCTCAGGCCCCA CCTCCATCATGGGATCAAATGTGGAAGTGTCTCATACGGCTGAAACCTACGCTGCACGGG CCAACACCCTTGCTGTACAGGCTGGGAGCCGTCCAGAATGAGGTCACCCTCACCCACCCC ATAACCAAATACATCATGGCATGCATGTCGGCTGACCTGGAGGTCGTCACTAGCACCTGG GTGCTGGTGGGCGGAGTCCTTGCAGCTCTGGCCGCGTATTGCCTGACAACAGGCAGTGTG GTCATTGTGGGTAGGATTATCTTGTCCGGGAGGCCGGCCATTGTTCCCGACAGGGAGCTT CTCTACCAGGAGTTCGATGAAATGGAAGAGTGCGCCTCGCACCTCCCTTACATCGAGCAG GGAATGCAGCTCGCCGAGCAATTCAAGCAGAAAGCGCTCGGGTTACTGCAAACAGCCACC AAACAAGCGGAGGCTGCTGCTCCCGTGGTGGAGTCCAAGTGGCGAGCCCTTGAGACATTC TGGGCGAAGCACATGTGGAATTTCATCAGCGGGATACAGTACTTAGCAGGCTTATCCACT CTGCCTGGGAACCCCGCAATAGCATCATTGATGGCATTCACAGCCTCTATCACCAGCCCG CTCACCACCCAAAGTACCCTCCTGTTTAACATCTTGGGGGGGTGGGTGGCTGCCCAACTC GCCCCCCCCAGCGCCGCTTCGGCTTTCGTGGGCGCCGGCATCGCCGGTGCGGCTGTTGGC AGCATAGGCCTTGGGAAGGTGCTTGTGGACATTCTGGCGGGTTATGGAGCAGGAGTGGCC GGCGCGCTCGTGGCCTTTAAGGTCATGAGCGGCGAGATGCCCTCCACCGAGGACCTGGTC AATCTACTTCCTGCCATCCTCTCTCCTGGCGCCCTGGTCGTCGGGGTCGTGTGTGCAGCA ATACTGCGTCGACACGTGGGTCCGGGAGAGGGGGCTGTGCAGTGGATGAACCGGCTGATA GCGTTCGCCTCGCGGGGTAATCATGTTTCCCCCACGCACTATGTGCCTGAGAGCGACGCC GCAGCGCGTGTTACTCAGATCCTCTCCAGCCTTACCATCACTCAGCTGCTGAAAAGGCTC CACCAGTGGATTAATGAAGACTGCTCCACACCGTGTTCCGGCTCGTGGCTAAGGGATGTT TGGGACTGGATATGCACGGTGTTGACTGACTTCAAGACCTGGCTCCAGTCCAAGCTCCTG CCGCAGCTACCTGGAGTCCCTTTTTTCTCGTGCCAACGCGGGTACAAGGGAGTCTGGCGG GGAGACGGCATCATGCAAACCACCTGCCCATGTGGAGCACAGATCACCGGACATGTCAAA AACGGTTCCATGAGGATCGTCGGGCCTAAGACCTGCAGCAACACGTGGCATGGAACATTC CCCATCAACGCATACACCACGGGCCCCTGCACACCCTCTCCAGCGCCAAACTATTCTAGG GCGCTGTGGCGGGTGGCCGCTGAGGAGTACGTGGAGGTCACGCGGGTGGGGGATTTCCAC TACGTGACGGGCATGACCACTGACAACGTAAAGTGCCCATGCCAGGTTCCGGCTCCTGAA TTCTTCTCGGAGGTGGACGGAGTGCGGTTGCACAGGTACGCTCCGGCGTGCAGGCCTCTC CTACGGGAGGAGGTTACATTCCAGGTCGGGCTCAACCAATACCTGGTTGGGTCACAGCTA CCATGCGAGCCCGAACCGGATGTAGCAGTGCTCACTTCCATGCTCACCGACCCCTCCCAC ATCACAGCAGAAACGGCTAAGCGTAGGTTGGCCAGGGGGTCTCCCCCCTCCTTGGCCAGC TCTTCAGCTAGCCAGTTGTCTGCGCCTTCCTTGAAGGCGACATGCACTACCCACCATGTC TCTCCGGACGCTGACCTCATCGAGGCCAACCTCCTGTGGCGGCAGGAGATGGGCGGGAAC ATCACCCGCGTGGAGTCGGAGAACAAGGTGGTAGTCCTGGACTCTTTCGACCCGCTTCGA GCGGAGGAGGATGAGAGGGAAGTATCCGTTCCGGCGGAGATCCTGCGGAAATCCAAGAAG TTCCCCGCAGCGATGCCCATCTGGGCGCGCCCGGATTACAACCCTCCACTGTTAGAGTCC TGGAAGGACCCGGACTACGTCCCTCCGGTGGTGCACGGGTGCCCGTTGCCACCTATCAAG GCCCCTCCAATACCACCTCCACGGAGAAAGAGGACGGTTGTCCTAACAGAGTCCTCCGTG TCTTCTGCCTTAGCGGAGCTCGCTACTAAGACCTTCGGCAGCTCCGAATCATCGGCCGTC GACAGCGGCACGGCGACCGCCCTTCCTGACCAGGCCTCCGACGACGGTGACAAAGGATCC GACGTTGAGTCGTACTCCTCCATGCCCCCCCTTGAGGGGGAACCGGGGGACCCCGATCTC AGTGACGGGTCTTGGTCTACCGTGAGCGAGGAAGCTAGTGAGGATGTCGTCTGCTGCTCA ATGTCCTACACATGGACAGGCGCCTTGATCACGCCATGCGCTGCGGAGGAAAGCAAGCTG CCCATCAACGCGTTGAGCAACTCTTTGCTGCGCCACCATAACATGGTTTATGCCACAACA TCTCGCAGCGCAGGCCTGCGGCAGAAGAAGGTCACCTTTGACAGACTGCAAGTCCTGGAC GACCACTACCGGGACGTGCTCAAGGAGATGAAGGCGAAGGCGTCCACAGTTAAGGCTAAA CTCCTATCCGTAGAGGAAGCCTGCAAGCTGACGCCCCCACATTCGGCCAAATCCAAGTTT GGCTATGGGGCAAAGGACGTCCGGAACCTATCCAGCAAGGCCGTTAACCACATCCACTCC GTGTGGAAGGACTTGCTGGAAGACACTGTGACACCAATTGACACCACCATCATGGCAAAA AATGAGGTTTTCTGTGTCCAACCAGAGAAAGGAGGCCGTAAGCCAGCCCGCCTTATCGTA TTCCCAGATCTGGGAGTCCGTGTATGCGAGAAGATGGCCCTCTATGATGTGGTCTCCACC CTTCCTCAGGTCGTGATGGGCTCCTCATACGGATTCCAGTACTCTCCTGGGCAGCGAGTC GAGTTCCTGGTGAATACCTGGAAATCAAAGAAAAACCCCATGGGCTTTTCATATGACACT CGCTGTTTCGACTCAACGGTCACCGAGAACGACATCCGTGTTGAGGAGTCAATTTACCAA TGTTGTGACTTGGCCCCCGAAGCCAGACAGGCCATAAAATCGCTCACAGAGCGGCTTTAT ATCGGGGGTCCTCTGACTAATTCAAAAGGGCAGAACTGCGGTTATCGCCGGTGCCGCGCG AGCGGCGTGCTGACGACTAGCTGCGGTAACACCCTCACATGTTACTTGAAGGCCTCTGCA GCCTGTCGAGCTGCGAAGCTCCAGGACTGCACGATGCTCGTGAACGGAGACGACCTCGTC GTTATCTGTGAAAGCGCGGGAACCCAAGAGGACGCGGCGAGCCTACGAGTCTTCACGGAG GCTATGACTAGGTACTCCGCCCCCCCCGGGGACCCGCCCCAACCAGAATACGACTTGGAG CTGATAACATCATGTTCCTCCAATGTGTCGGTCGCCCACGATGCATCAGGCAAAAGGGTG TACTACCTCACCCGTGATCCCACCACCCCCCTAGCACGGGCTGCGTGGGAGACAGCTAGA CACACTCCAGTTAACTCCTGGCTAGGCAACATTATTATGTATGCGCCCACTTTGTGGGCA AGGATGATTCTGATGACTCACTTCTTCTCCATCCTTCTAGCGCAGGAGCAACTTGAAAAA GCCCTGGACTGCCAGATCTACGGGGCCTGTTACTCCATTGAGCCACTTGACCTACCTCAG ATCATTGAACGACTCCATGGCCTTAGCGCATTTTCACTCCATAGTTACTCTCCAGGTGAG ATCAATAGGGTGGCTTCATGCCTCAGGAAACTTGGGGTACCACCCTTGCGAGTCTGGAGA CATCGGGCCAGGAGCGTCCGCGCTAGGCTACTGTCCCAGGGAGGGAGGGCCGCCACTTGT GGCAAATACCTCTTCAACTGGGCAGTAAAAACCAAACTTAAACTCACTCCAATCCCGGCT GCGTCCCGGCTGGACTTGTCCGGCTGGTTCGTTGCTGGTTACAGCGGGGGAGACATATAT CACAGCCTGTCTCGTGCCCGACCCCGTTGGTTCATGCTGTGCCTACTCCTACTTTCTGTA GGGGTAGGCATCTACCTGCTCCCCAACCGATGA PF01543 HCV_capsid PF01542 HCV_core PF01539 HCV_env PF01560 HCV_NS1 PF01538 HCV_NS2 PF01006 HCV_NS4a PF01001 HCV_NS4b PF01506 HCV_NS5a PF08300 HCV_NS5a_1a PF08301 HCV_NS5a_1b PF02907 Peptidase_S29 PF00998 RdRP_3 component viral capsid component virion component viral envelope function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity function hydrolase activity function nucleotide binding function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function transferase activity function nucleotidyltransferase activity function binding function ATP binding function transferase activity, transferring phosphorus-containing groups function serine-type peptidase activity process interaction with host process virus-host interaction process metabolism process viral life cycle process transformation of host cell by virus process cellular metabolism process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process interaction between organisms process interspecies interaction between organisms process transcription process physiological process process symbiosis, encompassing mutualism through parasitism "
drug:(6e)-6-[(2e,4e,6e)-3,7-Dimethylnona-2,4,6,8-Tetraenylidene]-1,5,5-Trimethylcyclohexene	" experimental This compound belongs to the sesquiterpenes. These are terpenes with three consecutive isoprene units. Sesquiterpenes Organic Compounds Lipids Prenol Lipids Sesquiterpenes Polyamines Cycloalkenes cyclic olefin cycloalkene polyamine olefin hydrocarbon logP 6.81 ALOGPS logS -5.1 ALOGPS Water Solubility 2.23e-03 g/l ALOGPS logP 5.67 ChemAxon IUPAC Name (6Z)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene ChemAxon Traditional IUPAC Name (6Z)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene ChemAxon Molecular Weight 268.4363 ChemAxon Monoisotopic Weight 268.219100896 ChemAxon SMILES C\C(C=C)=C/C=C/C(/C)=C/C=C1\C(C)=CCCC1(C)C ChemAxon Molecular Formula C20H28 ChemAxon InChI InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14+ ChemAxon InChIKey InChIKey=FWNRILWHNGFAIN-SSHGZYQJSA-N ChemAxon Polar Surface Area (PSA) 0 ChemAxon Refractivity 96.19 ChemAxon Polarizability 34.41 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 5352712 PubChem Substance 46507241 ChemSpider 21230613 PDB ANR "
drug:(6r,1'r,2's)-5,6,7,8 Tetrahydrobiopterin	" experimental This compound belongs to the pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moeity, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. Pterins and Derivatives Organic Compounds Heterocyclic Compounds Pteridines and Derivatives Pterins and Derivatives Pyrimidones Primary Aromatic Amines 1,2-Aminoalcohols Secondary Alcohols 1,2-Diols Polyamines Secondary Amines pyrimidone primary aromatic amine pyrimidine 1,2-aminoalcohol secondary alcohol 1,2-diol polyamine secondary amine primary amine amine alcohol organonitrogen compound logP -1.8 ALOGPS logS -2.1 ALOGPS Water Solubility 2.03e+00 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name (6R)-2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-3,4,5,6,7,8-hexahydropteridin-4-one ChemAxon Traditional IUPAC Name (6R)-2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one ChemAxon Molecular Weight 241.2471 ChemAxon Monoisotopic Weight 241.117489371 ChemAxon SMILES C[C@@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)=N2 ChemAxon Molecular Formula C9H15N5O3 ChemAxon InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6+/m1/s1 ChemAxon InChIKey InChIKey=FNKQXYHWGSIFBK-KODRXGBYSA-N ChemAxon Polar Surface Area (PSA) 132 ChemAxon Refractivity 68.63 ChemAxon Polarizability 23.72 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 11.12 ChemAxon pKa (strongest basic) 4.61 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 5702551 PubChem Substance 46507701 PDB BH4 BE0000753 Phenylalanine-4-hydroxylase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Phenylalanine-4-hydroxylase Amino acid transport and metabolism PAH 12q22-q24.2 None 6.57 51863.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8582 GenAtlas PAH GeneCards PAH GenBank Gene Database K03020 GenBank Protein Database 189937 UniProtKB P00439 UniProt Accession PH4H_HUMAN EC 1.14.16.1 PAH Phe-4- monooxygenase >Phenylalanine-4-hydroxylase MSTAVLENPGLGRKLSDFGQETSYIEDNCNQNGAISLIFSLKEEVGALAKVLRLFEENDV NLTHIESRPSRLKKDEYEFFTHLDKRSLPALTNIIKILRHDIGATVHELSRDKKKDTVPW FPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYM EEEKKTWGTVFKTLKSLYKTHACYEYNHIFPLLEKYCGFHEDNIPQLEDVSQFLQTCTGF RLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFA QFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKQGDSIKAYGAGLLSSFGELQYCLSE KPKLLPLELEKTAIQNYTVTEFQPLYYVAESFNDAKEKVRNFAATIPRPFSVRYDPYTQR IEVLDNTQQLKILADSINSEIGILCSALQKIK >1359 bp ATGTCCACTGCGGTCCTGGAAAACCCAGGCTTGGGCAGGAAACTCTCTGACTTTGGACAG GAAACAAGCTATATTGAAGACAACTGCAATCAAAATGGTGCCATATCACTGATCTTCTCA CTCAAAGAAGAAGTTGGTGCATTGGCCAAAGTATTGCGCTTATTTGAGGAGAATGATGTA AACCTGACCCACATTGAATCTAGACCTTCTCGTTTAAAGAAAGATGAGTATGAATTTTTC ACCCATTTGGATAAACGTAGCCTGCCTGCTCTGACAAACATCATCAAGATCTTGAGGCAT GACATTGGTGCCACTGTCCATGAGCTTTCACGAGATAAGAAGAAAGACACAGTGCCCTGG TTCCCAAGAACCATTCAAGAGCTGGACAGATTTGCCAATCAGATTCTCAGCTATGGAGCG GAACTGGATGCTGACCACCCTGGTTTTAAAGATCCTGTGTACCGTGCAAGACGGAAGCAG TTTGCTGACATTGCCTACAACTACCGCCATGGGCAGCCCATCCCTCGAGTGGAATACATG GAGGAAGAAAAGAAAACATGGGGCACAGTGTTCAAGACTCTGAAGTCCTTGTATAAAACC CATGCTTGCTATGAGTACAATCACATTTTTCCACTTCTTGAAAAGTACTGTGGCTTCCAT GAAGATAACATTCCCCAGCTGGAAGACGTTTCTCAATTCCTGCAGACTTGCACTGGTTTC CGCCTCCGACCTGTGGCTGGCCTGCTTTCCTCTCGGGATTTCTTGGGTGGCCTGGCCTTC CGAGTCTTCCACTGCACACAGTACATCAGACATGGATCCAAGCCCATGTATACCCCCGAA CCTGACATCTGCCATGAGCTGTTGGGACATGTGCCCTTGTTTTCAGATCGCAGCTTTGCC CAGTTTTCCCAGGAAATTGGCCTTGCCTCTCTGGGTGCACCTGATGAATACATTGAAAAG CTCGCCACAATTTACTGGTTTACTGTGGAGTTTGGGCTCTGCAAACAAGGAGACTCCATA AAGGCATATGGTGCTGGGCTCCTGTCATCCTTTGGTGAATTACAGTACTGCTTATCAGAG AAGCCAAAGCTTCTCCCCCTGGAGCTGGAGAAGACAGCCATCCAAAATTACACTGTCACG GAGTTCCAGCCCCTGTATTACGTGGCAGAGAGTTTTAATGATGCCAAGGAGAAAGTAAGG AACTTTGCTGCCACAATACCTCGGCCCTTCTCAGTTCGCTACGACCCATACACCCAAAGG ATTGAGGTCTTGGACAATACCCAGCAGCTTAAGATTTTGGCTGATTCCATTAACAGTGAA ATTGGAATCCTTTGCAGTGCCCTCCAGAAAATAAAGTAA PF01842 ACT PF00351 Biopterin_H function catalytic activity function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced pteridine as one donor, and incorporation of one atom of oxygen function amine binding function amino acid binding function phenylalanine 4-monooxygenase activity function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function binding function iron ion binding function monooxygenase activity process metabolism process cellular metabolism process amino acid metabolism process aromatic amino acid family metabolism process amino acid and derivative metabolism process L-phenylalanine metabolism process L-phenylalanine catabolism process physiological process BE0000263 Nitric oxide synthase, endothelial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, endothelial Inorganic ion transport and metabolism Produces nitric oxide (NO) which is implicated in vascular smooth muscle relaxation through a cGMP-mediated signal transduction pathway. No mediates vascular endothelial growth factor (VEGF)-induced angiogenesis in coronary vessels and promotes blood clotting through the activation of platelets NOS3 7q36 None 7.27 133159.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7876 GenAtlas NOS3 GeneCards NOS3 GenBank Gene Database M93718 GenBank Protein Database 189212 UniProtKB P29474 UniProt Accession NOS3_HUMAN cNOS Constitutive NOS EC 1.14.13.39 EC-NOS Endothelial NOS eNOS NOS type III NOSIII >Nitric-oxide synthase, endothelial GNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAPEHSPPSSPLTQ PPEGPKFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPRKLQGRPSPGPPAPE QLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNA PRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDF RIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPE LFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTE IGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINVAVLHSYQLAKVTIVDHH AATASFMKHLENEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYFLSPAFRYQPDPWK GSAAKGTGITRKKTFKEVANAVKISASLMGTVMAKRVKATILYGSETGRAQSYAQQLGRL FRKAFDPRVLCMDEYDVVSLEHETLVLVVTSTFGNGDPPENGESFAAALMEMSGPYNSSP RPEQHKSYKIRFNSISCSDPLVSSWRRKRKESSNTDSAGALGTLRFCVFGLGSRAYPHFC AFARAVDTRLEELGGERLLQLGQGDELCGQEEAFRGWAQAAFQAACETFCVGEDAKAAAR DIFSPKRSWKRQRYRLSAQAEGLQLLPGLIHVHRRKMFQATIRSVENLQSSKSTRATILV RLDTGGQEGLQYQPGDHIGVCPPNRPGLVEALLSRVEDPPAPTEPVAVEQLEKGSPGGPP PGWVRDPRLPPCTLRQALTFFLDITSPPSPQLLRLLSTLAEEPREQQELEALSQDPRRYE EWKWFRCPTLLEVLEQFPSVALPAPLLLTQLPLLQPRYYSVSSAPSTHPGEIHLTVAVLA YRTQDGLGPLHYGVCSTWLSQLKPGDPVPCFIRGAPSFRLPPDPSLPCILVGPGTGIAPF RGFWQERLHDIESKGLQPTPMTLVFGCRCSQLDHLYRDEVQNAQQRGVFGRVLTAFSREP DNPKTYVQDILRTELAAEVHRVLCLERGHMFVCGDVTMATNVLQTVQRILATEGDMELDE AGDVIGVLRDQQRYHEDIFGLTLRTQEVTSRIRTQSFSLQERQLRGAVPWAFDPPGSDTN SP >3612 bp ATGGGCAACTTGAAGAGCGTGGCCCAGGAGCCTGGGCCACCCTGCGGCCTGGGGCTGGGG CTGGGCCTTGGGCTGTGCGGCAAGCAGGGCCCAGCCACCCCGGCCCCTGAGCCCAGCCGG GCCCCAGCATCCCTACTCCCACCAGCGCCAGAACACAGCCCCCCGAGCTCCCCGCTAACC CAGCCCCCAGAGGGGCCCAAGTTCCCTCGTGTGAAGAACTGGGAGGTGGGGAGCATCACC TATGACACCCTCAGCGCCCAGGCGCAGCAGGATGGGCCCTGCACCCCAAGACGCTGCCTG GGCTCCCTGGTATTTCCACGGAAACTACAGGGCCGGCCCTCCCCCGGCCCCCCGGCCCCT GAGCAGCTGCTGAGTCAGGCCCGGGACTTCATCAACCAGTACTACAGCTCCATTAAGAGG AGCGGCTCCCAGGCCCACGAACAGCGGCTTCAAGAGGTGGAAGCCGAGGTGGCAGCCACA GGCACCTACCAGCTTAGGGAGAGCGAGCTGGTGTTCGGGGCTAAGCAGGCCTGGCGCAAC GCTCCCCGCTGCGTGGGCCGGATCCAGTGGGGGAAGCTGCAGGTGTTCGATGCCCGGGAC TGCAGGTCTGCACAGGAAATGTTCACCTACATCTGCAACCACATCAAGTATGCCACCAAC CGGGGCAACCTTCGCTCGGCCATCACAGTGTTCCCGCAGCGCTGCCCTGGCCGAGGAGAC TTCCGAATCTGGAACAGCCAGCTGGTGCGCTACGCGGGCTACCGGCAGCAGGACGGCTCT GTGCGGGGGGACCCAGCCAACGTGGAGATCACCGAGCTCTGCATTCAGCACGGCTGGACC CCAGGAAACGGTCGCTTCGACGTGCTGCCCCTGCTGCTGCAGGCCCCAGATGAGCCCCCA GAACTCTTCCTTCTGCCCCCCGAGCTGGTCCTTGAGGTGCCCCTGGAGCACCCCACGCTG GAGTGGTTTGCAGCCCTGGGCCTGCGCTGGTACGCCCTCCCGGCAGTGTCCAACATGCTG CTGGAAATTGGGGGCCTGGAGTTCCCCGCAGCCCCCTTCAGTGGCTGGTACATGAGCACT GAGATCGGCACGAGGAACCTGTGTGACCCTCACCGCTACAACATCCTGGAGGATGTGGCT GTCTGCATGGACCTGGATACCCGGACCACCTCGTCCCTGTGGAAAGACAAGGCAGCAGTG GAAATCAACGTGGCCGTGCTGCACAGTTACCAGCTAGCCAAAGTCACCATCGTGGACCAC CACGCCGCCACGGCCTCTTTCATGAAGCACCTGGAGAATGAGCAGAAGGCCAGGGGGGGC TGCCCTGCAGACTGGGCCTGGATCGTGCCCCCCATCTCGGGCAGCCTCACTCCTGTTTTC CATCAGGAGATGGTCAACTATTTCCTGTCCCCGGCCTTCCGCTACCAGCCAGACCCCTGG AAGGGGAGTGCCGCCAAGGGCACCGGCATCACCAGGAAGAAGACCTTTAAAGAAGTGGCC AACGCCGTGAAGATCTCCGCCTCGCTCATGGGCACGGTGATGGCGAAGCGAGTGAAGGCG ACAATCCTGTATGGCTCCGAGACCGGCCGGGCCCAGAGCTACGCACAGCAGCTGGGGAGA CTCTTCCGGAAGGCTTTTGATCCCCGGGTCCTGTGTATGGATGAGTATGACGTGGTGTCC CTCGAACACGAGACGCTGGTGCTGGTGGTAACCAGCACATTTGGGAATGGGGATCCCCCG GAGAATGGAGAGAGCTTTGCAGCTGCCCTGATGGAGATGTCCGGCCCCTACAACAGCTCC CCTCGGCCGGAACAGCACAAGAGTTATAAGATCCGCTTCAACAGCATCTCCTGCTCAGAC CCACTGGTGTCCTCTTGGCGGCGGAAGAGGAAGGAGTCCAGTAACACAGACAGTGCAGGG GCCCTGGGCACCCTCAGGTTCTGTGTGTTCGGGCTCGGCTCCCGGGCATACCCCCACTTC TGCGCCTTTGCTCGTGCCGTGGACACACGGCTGGAGGAACTGGGCGGGGAGCGGCTGCTG CAGCTGGGCCAGGGCGACGAGCTGTGCGGCCAGGAGGAGGCCTTCCGAGGCTGGGCCCAG GCTGCCTTCCAGGCCGCCTGTGAGACCTTCTGTGTGGGAGAGGATGCCAAGGCCGCCGCC CGAGACATCTTCAGCCCCAAACGGAGCTGGAAGCGCCAGAGGTACCGGCTGAGCGCCCAG GCCGAGGGCCTGCAGTTGCTGCCAGGTCTGATCCACGTGCACAGGCGGAAGATGTTCCAG GCTACAATCCGCTCAGTGGAAAACCTGCAAAGCAGCAAGTCCACGAGGGCCACCATCCTG GTGCGCCTGGACACCGGAGGCCAGGAGGGGCTGCAGTACCAGCCGGGGGACCACATAGGT GTCTGCCCGCCCAACCGGCCCGGCCTTGTGGAGGCGCTGCTGAGCCGCGTGGAGGACCCG CCGGCGCCCACTGAGCCCGTGGCAGTAGAGCAGCTGGAGAAGGGCAGCCCTGGTGGCCCT CCCCCCGGCTGGGTGCGGGACCCCCGGCTGCCCCCGTGCACGCTGCGCCAGGCTCTCACC TTCTTCCTGGACATCACCTCCCCACCCAGCCCTCAGCTCTTGCGGCTGCTCAGCACCTTG GCAGAAGAGCCCAGGGAACAGCAGGAGCTGGAGGCCCTCAGCCAGGATCCCCGACGCTAC GAGGAGTGGAAGTGGTTCCGCTGCCCCACGCTGCTGGAGGTGCTGGAGCAGTTCCCGTCG GTGGCGCTGCCTGCCCCACTGCTCCTCACCCAGCTGCCTCTGCTCCAGCCCCGGTACTAC TCAGTCAGCTCGGCACCCAGCACCCACCCAGGAGAGATCCACCTCACTGTAGCTGTGCTG GCATACAGGACTCAGGATGGGCTGGGCCCCCTGCACTATGGAGTCTGCTCCACGTGGCTA AGCCAGCTCAAGCCCGGAGACCCTGTGCCCTGCTTCATCCGGGGGGCTCCCTCCTTCCGG CTGCCACCCGATCCCAGCTTGCCCTGCATCCTGGTGGGTCCAGGCACTGGCATTGCCCCC TTCCGGGGATTCTGGCAGGAGCGGCTGCATGACATTGAGAGCAAAGGGCTGCAGCCCACT CCCATGACTTTGGTGTTCGGCTGCCGATGCTCCCAACTTGACCATCTCTACCGCGACGAG GTGCAGAACGCCCAGCAGCGCGGGGTGTTTGGCCGAGTCCTCACCGCCTTCTCCCGGGAA CCTGACAACCCCAAGACCTACGTGCAGGACATCCTGAGGACGGAGCTGGCTGCGGAGGTG CACCGCGTGCTGTGCCTCGAGCGGGGCCACATGTTTGTCTGCGGCGATGTTACCATGGCA ACCAACGTCCTGCAGACCGTGCAGCGCATCCTGGCGACGGAGGGCGACATGGAGCTGGAC GAGGCCGGCGACGTCATCGGCGTGCTGCGGGATCAGCAACGCTACCACGAAGACATTTTC GGGCTCACGCTGCGCACCCAGGAGGTGACAAGCCGCATACGCACCCAGAGCTTTTCCTTG CAGGAGCGTCAGTTGCGGGGCGCAGTGCCCTGGGCGTTCGACCCTCCCGGCTCAGACACC AACAGCCCCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport process biosynthesis process nitric oxide biosynthesis BE0000067 Nitric oxide synthase, brain Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nitric oxide synthase, brain Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter NOS1 12q24.2-q24.31 Sarcolemma; sarcolemmal membrane; peripheral membrane protein. In skeletal muscle, it is localized b None 7.44 160972.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7872 GenAtlas NOS1 GeneCards NOS1 GenBank Gene Database U17327 GenBank Protein Database 642526 UniProtKB P29475 UniProt Accession NOS1_HUMAN bNOS Constitutive NOS EC 1.14.13.39 N-NOS NC-NOS Neuronal NOS nNOS NOS type I >Nitric-oxide synthase, brain MEDHMFGVQQIQPNVISVRLFKRKVGGLGFLVKERVSKPPVIISDLIRGGAAEQSGLIQA GDIILAVNGRPLVDLSYDSALEVLRGIASETHVVLILRGPEGFTTHLETTFTGDGTPKTI RVTQPLGPPTKAVDLSHQPPAGKEQPLAVDGASGPGNGPQHAYDDGQEAGSLPHANGLAP RPPGQDPAKKATRVSLQGRGENNELLKEIEPVLSLLTSGSRGVKGGAPAKAEMKDMGIQV DRDLDGKSHKPLPLGVENDRVFNDLWGKGNVPVVLNNPYSEKEQPPTSGKQSPTKNGSPS KCPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSQHARRPEDVRTKGQLF PLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRC VGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVW NSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQ IPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGV RDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHV WKGTNGTPTKRRAIGFKKLAEAVKFSAKLMGQAMAKRVKATILYATETGKSQAYAKTLCE IFKHAFDAKVMSMEEYDIVHLEHETLVLVVTSTFGNGDPPENGEKFGCALMEMRHPNSVQ EERKSYKVRFNSVSSYSDSQKSSGDGPDLRDNFESAGPLANVRFSVFGLGSRAYPHFCAF GHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDVFCVGDDVNIEKANN SLISNDRSWKRNKFRLTFVAEAPELTQGLSNVHKKRVSAARLLSRQNLQSPKSSRSTIFV RLHTNGSQELQYQPGDHLGVFPGNHEDLVNALIERLEDAPPVNQMVKVELLEERNTALGV ISNWTDELRLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATSEKEKQRLLVLSKGLQEY EEWKWGKNPTIVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIV SYRTRDGEGPIHHGVCSSWLNRIQADELVPCFVRGAPSFHLPRNPQVPCILVGPGTGIAP FRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETLQAKNKGVFRELYTAYSRE PDKPKKYVQDILQEQLAESVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSAE DAGVFISRMRDDNRYHEDIFGVTLRTYEVTNRLRSESIAFIEESKKDTDEVFSS >4305 bp ATGGAGGATCACATGTTCGGTGTTCAGCAAATCCAGCCCAATGTCATTTCTGTTCGTCTC TTCAAGCGCAAAGTTGGGGGCCTGGGATTTCTGGTGAAGGAGCGGGTCAGTAAGCCGCCC GTGATCATCTCTGACCTGATTCGTGGGGGCGCCGCAGAGCAGAGTGGCCTCATCCAGGCC GGAGACATCATTCTTGCGGTCAACGGCCGGCCCTTGGTGGACCTGAGCTATGACAGCGCC CTGGAGGTACTCAGAGGCATTGCCTCTGAGACCCACGTGGTCCTCATTCTGAGGGGCCCT GAAGGTTTCACCACGCACCTGGAGACCACCTTTACAGGTGATGGGACCCCCAAGACCATC CGGGTGACACAGCCCCTGGGTCCCCCCACCAAAGCCGTGGATCTGTCCCACCAGCCACCG GCCGGCAAAGAACAGCCCCTGGCAGTGGATGGGGCCTCGGGTCCCGGGAATGGGCCTCAG CATGCCTACGATGATGGGCAGGAGGCTGGCTCACTCCCCCATGCCAACGGCCTGGCCCCC AGGCCCCCAGGCCAGGACCCCGCGAAGAAAGCAACCAGAGTCAGCCTCCAAGGCAGAGGG GAGAACAATGAACTGCTCAAGGAGATAGAGCCTGTGCTGAGCCTTCTCACCAGTGGGAGC AGAGGGGTCAAGGGAGGGGCACCTGCCAAGGCAGAGATGAAAGATATGGGAATCCAGGTG GACAGAGATTTGGACGGCAAGTCACACAAACCTCTGCCCCTCGGCGTGGAGAACGACCGA GTCTTCAATGACCTATGGGGGAAGGGCAATGTGCCTGTCGTCCTCAACAACCCATATTCA GAGAAGGAGCAGCCCCCCACCTCAGGAAAACAGTCCCCCACAAAGAATGGCAGCCCCTCC AAGTGTCCACGCTTCCTCAAGGTCAAGAACTGGGAGACTGAGGTGGTTCTCACTGACACC CTCCACCTTAAGAGCACATTGGAAACGGGATGCACTGAGTACATCTGCATGGGCTCCATC ATGCATCCTTCTCAGCATGCAAGGAGGCCTGAAGACGTCCGCACAAAAGGACAGCTCTTC CCTCTCGCCAAAGAGTTTATTGATCAATACTATTCATCAATTAAAAGATTTGGCTCCAAA GCCCACATGGAAAGGCTGGAAGAGGTGAACAAAGAGATCGACACCACTAGCACTTACCAG CTCAAGGACACAGAGCTCATCTATGGGGCCAAGCACGCCTGGCGGAATGCCTCGCGCTGT GTGGGCAGGATCCAGTGGTCCAAGCTGCAGGTATTCGATGCCCGTGACTGCACCACGGCC CACGGGATGTTCAACTACATCTGTAACCATGTCAAGTATGCCACCAACAAAGGGAACCTC AGGTCTGCCATCACCATATTCCCCCAGAGGACAGACGGCAAGCACGACTTCCGAGTCTGG AACTCCCAGCTCATCCGCTACGCTGGCTACAAGCAGCCTGACGGCTCCACCCTGGGGGAC CCAGCCAATGTGCAGTTCACAGAGATATGCATACAGCAGGGCTGGAAACCGCCTAGAGGC CGCTTCGATGTCCTGCCGCTCCTGCTTCAGGCCAACGGCAATGACCCTGAGCTCTTCCAG ATTCCTCCAGAGCTGGTGTTGGAAGTTCCCATCAGGCACCCCAAGTTTGAGTGGTTCAAG GACCTGGGGCTGAAGTGGTACGGCCTCCCCGCCGTGTCCAACATGCTCCTAGAGATTGGC GGCCTGGAGTTCAGCGCCTGTCCCTTCAGTGGCTGGTACATGGGCACAGAGATTGGTGTC CGCGACTACTGTGACAACTCCCGCTACAATATCCTGGAGGAAGTGGCCAAGAAGATGAAC TTAGACATGAGGAAGACGTCCTCCCTGTGGAAGGACCAGGCGCTGGTGGAGATCAATATC GCGGTTCTCTATAGCTTCCAGAGTGACAAAGTGACCATTGTTGACCATCACTCCGCCACC GAGTCCTTCATTAAGCACATGGAGAATGAGTACCGCTGCCGGGGGGGCTGCCCTGCCGAC TGGGTGTGGATCGTGCCCCCCATGTCCGGAAGCATCACCCCTGTGTTCCACCAGGAGATG CTCAACTACCGGCTCACCCCCTCCTTCGAATACCAGCCTGATCCCTGGAACACGCATGTC TGGAAAGGCACCAACGGGACCCCCACAAAGCGGCGAGCCATCGGCTTCAAGAAGCTAGCA GAAGCTGTCAAGTTCTCGGCCAAGCTGATGGGGCAGGCTATGGCCAAGAGGGTGAAAGCG ACCATCCTCTATGCCACAGAGACAGGCAAATCGCAAGCTTATGCCAAGACCTTGTGTGAG ATCTTCAAACACGCCTTTGATGCCAAGGTGATGTCCATGGAAGAATATGACATTGTGCAC CTGGAACATGAAACTCTGGTCCTTGTGGTCACCAGCACCTTTGGCAATGGAGATCCCCCT GAGAATGGGGAGAAATTCGGCTGTGCTTTGATGGAAATGAGGCACCCCAACTCTGTGCAG GAAGAAAGGAAGAGCTACAAGGTCCGATTCAACAGCGTCTCCTCCTACTCTGACTCCCAA AAATCATCAGGCGATGGGCCCGACCTCAGAGACAACTTTGAGAGTGCTGGACCCCTGGCC AATGTGAGGTTCTCAGTTTTTGGCCTCGGCTCACGAGCATACCCTCACTTTTGCGCCTTC GGACACGCTGTGGACACCCTCCTGGAAGAACTGGGAGGGGAGAGGATCCTGAAGATGAGG GAAGGGGATGAGCTCTGTGGGCAGGAAGAGGCTTTCAGGACCTGGGCCAAGAAGGTCTTC AAGGCAGCCTGTGATGTCTTCTGTGTGGGAGATGATGTCAACATTGAAAAGGCCAACAAT TCCCTCATCAGCAATGATCGCAGCTGGAAGAGAAACAAGTTCCGCCTCACCTTTGTGGCC GAAGCTCCAGAACTCACACAAGGTCTATCCAATGTCCACAAAAAGCGAGTCTCAGCTGCC CGGCTCCTTAGCCGTCAAAACCTCCAGAGCCCTAAATCCAGTCGGTCAACTATCTTCGTG CGTCTCCACACCAACGGGAGCCAGGAGCTGCAGTACCAGCCTGGGGACCACCTGGGTGTC TTCCCTGGCAACCACGAGGACCTCGTGAATGCCCTGATCGAGCGGCTGGAGGACGCGCCG CCTGTCAACCAGATGGTGAAAGTGGAACTGCTGGAGGAGCGGAACACGGCTTTAGGTGTC ATCAGTAACTGGACAGACGAGCTCCGCCTCCCGCCCTGCACCATCTTCCAGGCCTTCAAG TACTACCTGGACATCACCACGCCACCAACGCCTCTGCAGCTGCAGCAGTTTGCCTCCCTA GCTACCAGCGAGAAGGAGAAGCAGCGTCTGCTGGTCCTCAGCAAGGGTTTGCAGGAGTAC GAGGAATGGAAATGGGGCAAGAACCCCACCATCGTGGAGGTGCTGGAGGAGTTCCCATCT ATCCAGATGCCGGCCACCCTGCTCCTGACCCAGCTGTCCCTGCTGCAGCCCCGCTACTAT TCCATCAGCTCCTCCCCAGACATGTACCCTGATGAAGTGCACCTCACTGTGGCCATCGTT TCCTACCGCACTCGAGATGGAGAAGGACCAATTCACCACGGCGTATGCTCCTCCTGGCTC AACCGGATACAGGCTGACGAACTGGTCCCCTGTTTCGTGAGAGGAGCACCCAGCTTCCAC CTGCCCCGGAACCCCCAAGTCCCCTGCATCCTCGTTGGACCAGGCACCGGCATTGCCCCT TTCCGAAGCTTCTGGCAACAGCGGCAATTTGATATCCAACACAAAGGAATGAACCCCTGC CCCATGGTCCTGGTCTTCGGGTGCCGGCAATCCAAGATAGATCATATCTACAGGGAAGAG ACCCTGCAGGCCAAGAACAAGGGGGTCTTCAGAGAGCTGTACACGGCTTACTCCCGGGAG CCAGACAAACCAAAGAAGTACGTGCAGGACATCCTGCAGGAGCAGCTGGCGGAGTCTGTG TACCGAGCCCTGAAGGAGCAAGGGGGCCACATATACGTCTGTGGGGACGTCACCATGGCT GCTGATGTCCTCAAAGCCATCCAGCGCATCATGACCCAGCAGGGGAAGCTCTCGGCAGAG GACGCCGGCGTATTCATCAGCCGGATGAGGGATGACAACCGATACCATGAGGATATTTTT GGAGTCACCCTGCGAACGTACGAAGTGACCAACCGCCTTAGATCTGAGTCCATTGCCTTC ATTGAAGAGAGCAAAAAAGACACCGATGAGGTTTTCAGCTCCTAA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase PF00595 PDZ function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport BE0000005 Nitric oxide synthase, inducible Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Nitric oxide synthase, inducible Inorganic ion transport and metabolism Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In macrophages, NO mediates tumoricidal and bactericidal actions NOS2 17q11.2-q12 None 8.01 131119.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7873 GenAtlas NOS2A GeneCards NOS2A GenBank Gene Database L09210 GenBank Protein Database 292242 UniProtKB P35228 UniProt Accession NOS2_HUMAN EC 1.14.13.39 HEP- NOS Hepatocyte NOS Inducible NO synthase Inducible NOS iNOS NOS type II >Nitric oxide synthase, inducible MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLSKQQNESPQPL VETGKKSPESLVKLDATPLSSPRHVRIKNWGSGMTFQDTLHHKAKGILTCRSKSCLGSIM TPKSLTRGPRDKPTPPDELLPQAIEFVNQYYGSFKEAKIEEHLARVEAVTKEIETTGTYQ LTGDELIFATKQAWRNAPRCIGRIQWSNLQVFDARSCSTAREMFEHICRHVRYSTNNGNI RSAITVFPQRSDGKHDFRVWNAQLIRYAGYQMPDGSIRGDPANVEFTQLCIDLGWKPKYG RFDVVPLVLQANGRDPELFEIPPDLVLEVAMEHPKYEWFRELELKWYALPAVANMLLEVG GLEFPGCPFNGWYMGTEIGVRDFCDVQRYNILEEVGRRMGLETHKLASLWKDQAVVEINI AVLHSFQKQNVTIMDHHSAAESFMKYMQNEYRSRGGCPADWIWLVPPMSGSITPVFHQEM LNYVLSPFYYYQVEAWKTHVWQDEKRRPKRREIPLKVLVKAVLFACMLMRKTMASRVRVT ILFATETGKSEALAWDLGALFSCAFNPKVVCMDKYRLSCLEEERLLLVVTSTFGNGDCPG NGEKLKKSLFMLKELNNKFRYAVFGLGSSMYPRFCAFAHDIDQKLSHLGASQLTPMGEGD ELSGQEDAFRSWAVQTFKAACETFDVRGKQHIQIPKLYTSNVTWDPHHYRLVQDSQPLDL SKALSSMHAKNVFTMRLKSRQNLQSPTSSRATILVELSCEDGQGLNYLPGEHLGVCPGNQ PALVQGILERVVDGPTPHQTVRLEALDESGSYWVSDKRLPPCSLSQALTYFLDITTPPTQ LLLQKLAQVATEEPERQRLEALCQPSEYSKWKFTNSPTFLEVLEEFPSLRVSAGFLLSQL PILKPRFYSISSSRDHTPTEIHLTVAVVTYHTRDGQGPLHHGVCSTWLNSLKPQDPVPCF VRNASGFHLPEDPSHPCILIGPGTGIAPFRSFWQQRLHDSQHKGVRGGRMTLVFGCRRPD EDHIYQEEMLEMAQKGVLHAVHTAYSRLPGKPKVYVQDILRQQLASEVLRVLHKEPGHLY VCGDVRMARDVAHTLKQLVAAKLKLNEEQVEDYFFQLKSQKRYHEDIFGAVFPYEAKKDR VAVQPSSLEMSAL >3462 bp ATGGCCTGTCCTTGGAAATTTCTGTTCAAGACCAAATTCCACCAGTATGCAATGAATGGG GAAAAAGACATCAACAACAATGTGGAGAAAGCCCCCTGTGCCACCTCCAGTCCAGTGACA CAGGATGACCTTCAGTATCACAACCTCAGCAAGCAGCAGAATGAGTCCCCGCAGCCCCTC GTGGAGACGGGAAAGAAGTCTCCAGAATCTCTGGTCAAGCTGGATGCAACCCCATTGTCC TCCCCACGGCATGTGAGGATCAAAAACTGGGGCAGCGGGATGACTTTCCAAGACACACTT CACCATAAGGCCAAAGGGATTTTAACTTGCAGGTCCAAATCTTGCCTGGGGTCCATTATG ACTCCCAAAAGTTTGACCAGAGGACCCAGGGACAAGCCTACCCCTCCAGATGAGCTTCTA CCTCAAGCTATCGAATTTGTCAACCAATATTACGGCTCCTTCAAAGAGGCAAAAATAGAG GAACATCTGGCCAGGGTGGAAGCGGTAACAAAGGAGATAGAAACAACAGGAACCTACCAA CTGACGGGAGATGAGCTCATCTTCGCCACCAAGCAGGCCTGGCGCAATGCCCCACGCTGC ATTGGGAGGATCCAGTGGTCCAACCTGCAGGTCTTCGATGCCCGCAGCTGTTCCACTGCC CGGGAAATGTTTGAACACATCTGCAGACACGTGCGTTACTCCACCAACAATGGCAACATC AGGTCGGCCATCACCGTGTTCCCCCAGCGGAGTGATGGCAAGCACGACTTCCGGGTGTGG AATGCTCAGCTCATCCGCTATGCTGGCTACCAGATGCCAGATGGCAGCATCAGAGGGGAC CCTGCCAACGTGGAATTCACTCAGCTGTGCATCGACCTGGGCTGGAAGCCCAAGTACGGC CGCTTCGATGTGGTCCCCCTGGTCCTGCAGGCCAATGGCCGTGACCCTGAGCTCTTCGAA ATCCCACCTGACCTTGTGCTTGAGGTGGCCATGGAACATCCCAAATACGAGTGGTTTCGG GAACTGGAGCTAAAGTGGTACGCCCTGCCTGCAGTGGCCAACATGCTGCTTGAGGTGGGC GGCCTGGAGTTCCCAGGGTGCCCCTTCAATGGCTGGTACATGGGCACAGAGATCGGAGTC CGGGACTTCTGTGACGTCCAGCGCTACAACATCCTGGAGGAAGTGGGCAGGAGAATGGGC CTGGAAACGCACAAGCTGGCCTCGCTCTGGAAAGACCAGGCTGTCGTTGAGATCAACATT GCTGTGATCCATAGTTTTCAGAAGCAGAATGTGACCATCATGGACCACCACTCGGCTGCA GAATCCTTCATGAAGTACATGCAGAATGAATACCGGTCCCGTGGGGGCTGCCCGGCAGAC TGGATTTGGCTGGTCCCTCCCATGTCTGGGAGCATCACCCCCGTGTTTCACCAGGAGATG CTGAACTACGTCCTGTCCCCTTTCTACTACTATCAGGTAGAGGCCTGGAAAACCCATGTC TGGCAGGACGAGAAGCGGAGACCCAAGAGAAGAGAGATTCCATTGAAAGTCTTGGTCAAA GCTGTGCTCTTTGCCTGTATGCTGATGCGCAAGACAATGGCGTCCCGAGTCAGAGTCACC ATCCTCTTTGCGACAGAGACAGGAAAATCAGAGGCGCTGGCCTGGGACCTGGGGGCCTTA TTCAGCTGTGCCTTCAACCCCAAGGTTGTCTGCATGGATAAGTACAGGCTGAGCTGCCTG GAGGAGGAACGGCTGCTGTTGGTGGTGACCAGTACGTTTGGCAATGGAGACTGCCCTGGC AATGGAGAGAAACTGAAGAAATCGCTCTTCATGCTGAAAGAGCTCAACAACAAATTCAGG TACGCTGTGTTTGGCCTCGGCTCCAGCATGTACCCTCGGTTCTGCGCCTTTGCTCATGAC ATTGATCAGAAGCTGTCCCACCTGGGGGCCTCTCAGCTCACCCCGATGGGAGAAGGGGAT GAGCTCAGTGGGCAGGAGGACGCCTTCCGCAGCTGGGCCGTGCAAACCTTCAAGGCAGCC TGTGAGACGTTTGATGTCCGAGGCAAACAGCACATTCAGATCCCCAAGCTCTACACCTCC AATGTGACCTGGGACCCGCACCACTACAGGCTCGTGCAGGACTCACAGCCTTTGGACCTC AGCAAAGCCCTCAGCAGCATGCATGCCAAGAACGTGTTCACCATGAGGCTCAAATCTCGG CAGAATCTACAAAGTCCGACATCCAGCCGTGCCACCATCCTGGTGGAACTCTCCTGTGAG GATGGCCAAGGCCTGAACTACCTGCCGGGGGAGCACCTTGGGGTTTGCCCAGGCAACCAG CCGGCCCTGGTCCAAGGCATCCTGGAGCGAGTGGTGGATGGCCCCACACCCCACCAGACA GTGCGCCTGGAGGACCTGGATGAGAGTGGCAGCTACTGGGTCAGTGACAAGAGGCTGCCC CCCTGCTCACTCAGCCAGGCCCTCACCTACTCCCCGGACATCACCACACCCCCAACCCAG CTGCTGCTCCAAAAGCTGGCCCAGGTGGCCACAGAAGAGCCTGAGAGACAGAGGCTGGAG GCCCTGTGCCAGCCCTCAGAGTACAGCAAGTGGAAGTTCACCAACAGCCCCACATTCCTG GAGGTGCTAGAGGAGTTCCCGTCCCTGCGGGTGTCTGCTGGCTTCCTGCTTTCCCAGCTC CCCATTCTGAAGCCCAGGTTCTACTCCATCAGCTCCTCCCGGGATCACACGCCCACGGAG ATCCACCTGACTGTGGCCGTGGTCACCTACCACACCGGAGATGGCCAGGGTCCCCTGCAC CACGGTGTCTGCAGCACATGGCTCAACAGCCTGAAGCCCCAAGACCCAGTGCCCTGCTTT GTGCGGAATGCCAGCGCCTTCCACCTCCCCGAGGATCCCTCCCATCCTTGCATCCTCATC GGGCCTGGCACAGGCATCGTGCCCTTCCGCAGTTTCTGGCAGCAACGGCTCCATGACTCC CAGCACAAGGGAGTGCGGGGAGGCCGCATGACCTTGGTGTTTGGGTGCCGCCGCCCAGAT GAGGACCACATCTACCAGGAGGAGATGCTGGAGATGGCCCAGAAGGGGGTGCTGCATGCG GTGCACACAGCCTATTCCCGCCTGCCTGGCAAGCCCAAGGTCTATGTTCAGGACATCCTG CGGCAGCAGCTGGCCAGCGAGGTGCTCCGTGTGCTCCACAAGGAGCCAGGCCACCTCTAT GTTTGCGGGGATGTGCGCATGGCCCGGGACGTGGCCCACACCCTGAAGCAGCTGGTGGCT GCCAAGCTGAAATTGAATGAGGAGCAGGTCGAGGACTATTTCTTTCAGCTCAAGAGCCAG AAGCGCTATCACGAAGATATCTTCGGTGCTGTATTTCCTTACGAGGCGAAGAAGGACAGG GTGGCGGTGCAGCCCAGCAGCCTGGAGATGTCAGCGCTCTGA PF00667 FAD_binding_1 PF00258 Flavodoxin_1 PF00175 NAD_binding_1 PF02898 NO_synthase function FMN binding function coenzyme binding function nitric-oxide synthase activity function oxidoreductase activity function NADP binding function ion binding function purine nucleotide binding function cation binding function adenyl nucleotide binding function transition metal ion binding function FAD binding function binding function iron ion binding function tetrapyrrole binding function transporter activity function heme binding function catalytic activity function electron transporter activity function protein binding function calmodulin binding function monooxygenase activity function nucleotide binding function cofactor binding function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen process biosynthesis process nitric oxide biosynthesis process physiological process process metabolism process generation of precursor metabolites and energy process cellular metabolism process electron transport "
drug:(6r,7r)-3-[(Acetyloxy)Methyl]-7-{[(6s)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Octane-2-Carboxylate	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues N-acyl-alpha Amino Acids N-acyl Amines Alpha Amino Acid Amides Tricarboxylic Acids and Derivatives Cephams Heterocyclic Fatty Acids Thiazinanes Tertiary Carboxylic Acid Amides Tertiary Amines Azetidines Hemiaminals Carboxylic Acid Esters Secondary Carboxylic Acid Amides Carboxylic Acids Enolates Carboxylic Acid Salts Thioethers Polyamines Aminals Ethers n-acyl-alpha amino acid or derivative n-acyl-alpha-amino acid n-acyl-amine alpha-amino acid amide alpha-amino acid or derivative cepham tricarboxylic acid derivative 1,3-thiazinane tertiary carboxylic acid amide secondary carboxylic acid amide azetidine carboxylic acid ester carboxamide group tertiary amine hemiaminal lactam enolate ether aminal carboxylic acid thioether polyamine carboxylic acid salt amine organonitrogen compound logP -1.5 ALOGPS logS -2.5 ALOGPS Water Solubility 1.69e+00 g/l ALOGPS logP -4.9 ChemAxon IUPAC Name (2R,3R,6S,7R)-3-[(acetyloxy)methyl]-7-[(6R)-6-(2-azaniumylacetamido)-6-carboxylatohexanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate ChemAxon Traditional IUPAC Name (2R,3R,6S,7R)-3-[(acetyloxy)methyl]-7-[(6R)-6-(2-aminioacetamido)-6-carboxylatohexanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate ChemAxon Molecular Weight 487.504 ChemAxon Monoisotopic Weight 487.149874172 ChemAxon SMILES CC(=O)OC[C@@H]1CS[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O ChemAxon Molecular Formula C19H27N4O9S ChemAxon InChI InChI=1S/C19H28N4O9S/c1-9(24)32-7-10-8-33-17-14(16(27)23(17)15(10)19(30)31)22-12(25)5-3-2-4-11(18(28)29)21-13(26)6-20/h10-11,14-15,17H,2-8,20H2,1H3,(H,21,26)(H,22,25)(H,28,29)(H,30,31)/p-1/t10-,11-,14-,15-,17+/m1/s1 ChemAxon InChIKey InChIKey=JDAREAJBQYNCGO-GYOFPWAWSA-M ChemAxon Polar Surface Area (PSA) 212.71 ChemAxon Refractivity 144.27 ChemAxon Polarizability 47.42 ChemAxon Rotatable Bond Count 13 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.02 ChemAxon pKa (strongest basic) 8.14 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936986 PubChem Substance 46504718 PDB H2A BE0001349 D-alanyl-D-alanine carboxypeptidase Streptomyces sp. (strain R61) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown D-alanyl-D-alanine carboxypeptidase Involved in cell wall peptidoglycan synthesis Catalyzes distinct carboxypeptidation and transpeptidation reactions during the last stages of wall peptidoglycan synthesis. Mistaking a beta-lactam antibiotic molecule for a normal substrate (i.e., a D-alanyl-D-alanine- terminated peptide), it becomes immobilized in the form of a long- lived, serine-ester-linked acyl enzyme and thus behave as penicillin-binding protein (PBP) Secreted protein None 6.03 42917.0 Streptomyces sp. (strain R61) GenBank Gene Database X05109 GenBank Protein Database 515050 UniProtKB P15555 UniProt Accession DAC_STRSR D-alanyl-D-alanine carboxypeptidase precursor DD- peptidase DD-carboxypeptidase EC 3.4.16.4 >D-alanyl-D-alanine carboxypeptidase precursor MVSGTVGRGTALGAVLLALLAVPAQAGTAAAADLPAPDDTGLQAVLHTALSQGAPGAMVR VDDNGTIHQLSEGVADRATGRAITTTDRFRVGSVTKSFSAVVLLQLVDEGKLDLDASVNT YLPGLLPDDRITVRQVMSHRSGLYDYTNDMFAQTVPGFESVRNKVFSYQDLITLSLKHGV TNAPGAAYSYSNTNFVVAGMLIEKLTGHSVATEYQNRIFTPLNLTDTFYVHPDTVIPGTH ANGYLTPDEAGGALVDSTEQTVSWAQSAGAVISSTQDLDTFFSALMSGQLMSAAQLAQMQ QWTTVNSTQGYGLGLRRRDLSCGISVYGHTGTVQGYYTYAFASKDGKRSVTALANTSNNV NVLNTMARTLESAFCGKPTTAKLRSATSSATTVERHEDIAPGIARD >1221 bp ATGGTCTCAGGAACGGTGGGCAGAGGTACGGCGCTGGGCGCGGTGCTGTTGGCCCTCCTC GCAGTCCCCGCACAGGCCGGCACCGCCGCGGCCGCGGATCTGCCGGCACCCGACGACACC GGTCTGCAGGCGGTGCTGCACACGGCCCTTTCCCAGGGAGCCCCCGGTGCGATGGTGCGG GTCGACGACAACGGCACGATCCACCAGTTGTCGGAGGGAGTCGCCGACCGGGCCACCGGG CGTGCGATCACCACGACCGACCGGTTCCGCGTCGGCAGCGTCACCAAGAGCTTCTCCGCC GTGGTCCTGCTGCAACTGGTGGACGAGGGCAAGCTCGACCTGGACGCTTCGGTGAACACC TATCTGCCCGGGCTGCTGCCCGACGACCGGATCACCGTGCGTCAGGTGATGAGCCACCGC AGTGGGCTGTACGACTACACCAACGACATGTTCGCGCAGACGGTCCCGGGCTTCGAGTCC GTCCGCAACAAGGTCTTCAGCTACCAGGACCTGATCACCCTGTCCCTCAAGCACGGGGTC ACCAACGCACCGGGCGCGGCCTATTCATACTCCAACACGAACTTCGTCGTCGCGGGCATG CTCATCGAGAAGCTCACCGGCCACTCCGTGGCCACGGAGTACCAGAACCGCATCTTCACG CCGCTGAACCTGACCGACACCTTCTACGTGCACCCCGACACCGTCATCCCGGGCACCCAC GCCAACGGCTACCTCACGCCGGACGAGGCCGGTGGGGCCCTGGTCGACTCCACCGAGCAG ACGGTGTCGTGGGCGCAGAGCGCGGGCGCGGTCATCTCCAGCACGCAGGACCTGGACACG TTCTTCTCCGCGTTGATGAGCGGGCAGCTCATGTCCGCCGCGCAGCTCGCGCAGATGCAG CAGTGGACGACGGTCAACAGCACCCAGGGGTACGGCCTCGGCCTGCGCCGCCGTGACCTG TCCTGCGGTATCTCGGTGTACGGCCACACGGGCACCGTGCAGGGCTACTACACGTACGCC TTCGCCTCGAAGGACGGCAAGCGCAGCGTCACCGCGCTCGCCAACACCTCGAACAACGTG AACGTGCTGAACACGATGGCCCGCACGCTGGAATCCGCGTTCTGCGGCAAGCCGACGACC GCGAAGCTGCGCAGCGCGACCTCCTCGGCGACCACCGTGGAGCGCCACGAGGACATCGCG CCGGGTATCGCCCGCGACTGA PF00144 Beta-lactamase process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic "
drug:(6s)-5,6,7,8-Tetrahydrofolate	" 135-16-0 experimental This compound belongs to the pteroic acids and derivatives. These are compounds that are composed of a pterin with a 4-aminobenzoic acid (or derviative) at the 6 position on the pteridine ring. Pteroic Acids and Derivatives Organic Compounds Heterocyclic Compounds Pteridines and Derivatives Pterins and Derivatives N-acyl-alpha Amino Acids Hippuric Acid Derivatives Benzoyl Derivatives Amino Fatty Acids Pyrimidones Dicarboxylic Acids and Derivatives Primary Aromatic Amines Polyols Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Secondary Amines Enolates n-acyl-alpha amino acid or derivative n-acyl-alpha-amino acid hippurate alpha-amino acid or derivative benzamide benzoyl pyrimidone benzene dicarboxylic acid derivative pyrimidine primary aromatic amine secondary carboxylic acid amide carboxamide group polyol polyamine secondary amine enolate carboxylic acid carboxylic acid derivative primary amine amine organonitrogen compound logP -1.5 ALOGPS logS -3.2 ALOGPS Water Solubility 2.88e-01 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name (2R)-2-{[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid ChemAxon Traditional IUPAC Name (2R)-2-{[4-({[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid ChemAxon Molecular Weight 445.4292 ChemAxon Monoisotopic Weight 445.170981503 ChemAxon SMILES NC1=NC2=C(N[C@H](CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1 ChemAxon Molecular Formula C19H23N7O6 ChemAxon InChI InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m1/s1 ChemAxon InChIKey InChIKey=MSTNYGQPCMXVAQ-VXGBXAGGSA-N ChemAxon Polar Surface Area (PSA) 207.27 ChemAxon Refractivity 121.59 ChemAxon Polarizability 43.98 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 8 ChemAxon pKa (strongest acidic) 3.2 ChemAxon pKa (strongest basic) 4.62 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon ChEBI 15635 PubChem Compound 46936291 PubChem Substance 46508587 KEGG Compound C00101 PDB THG BE0001433 Nitric oxide synthase oxygenase Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Nitric oxide synthase oxygenase Involved in nitric-oxide synthase activity Catalyzes the production of nitric oxide nos None 5.78 38751.0 Bacillus subtilis (strain 168) GenBank Gene Database D86417 GenBank Protein Database 2443234 UniProtKB O34453 UniProt Accession NOSO_BACSU EC 1.-.-.- NOSoxy-like protein >Nitric oxide synthase oxygenase MKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKE EVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPA SCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSD LELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGI AADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDW TWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE >1011 bp TTACTCATAAGGCTTATCTTGATAAAAATAGTTCGGCTTAACGATTGAGTTATCATAGGA GCGGTGGAAGATATGAGTGGCAGCGGGTGAAATTGGCGGAATCAGCCACGTCCAGTCCCC CGTCAGCTTTCTGCCCGCTTCTTCCTCCTGTTCTTCAAACCGTTTAAACTGGCTTGCCGC TGTATGATGGTCAACGATGCTGACACCCTGCTTTTTATACGAGTGCAGCACAGCTTTATT CAATTCAACTAGCGCTTGATCCTTCCATAAATCCGTATTGTAATCAGCGGCGATGCCGAT CACGGACGCTACTTTTTTGAGCTTGTCGTACCGCTTTTCATCTGCGAGGTTTCTCGCTCC GATCTCCGTGCCCATATACCAGCCGTTAAATGGCGCGGCATTATAATGAATGCCCCCGAC CTCAAGCTTCATATCAGAAATAATAGGCACGCCGTACCACTTCAGCTCCAAATCAGAAAA CGCCTCGATGTCCGGATGTGTGATTGGAACCTCAATCACAAGTGAACGCGGCAGCTCATA CCAGACAGGCTGCTCGTCCCCTTTCATGCGAAAAATGAGCGGCAGCAGGTCAAAATCCGT TCGCTCTCCGCGCCAGCCGAGCTCTTCGCAGGCTGCTGTCAGGGAACAGGAAGCCGGGTC GCCGATTCTTTCTCCGTCTGACTCATATCCAGCGTACCGGATCAGCTGATGATTCCAGAT CTCGACTTGCTTTTCACCCTTCTCTTCCGGAGGGAAAATCGTAATGGTCGGTCTGATTTT CCCGTTATTGGTGGCGGTTTCAATATGGTGAAAGAGGGCATCACGCACTTCCTCCTTCGT CCGGACGTCTCGTCTGTCGATAACATTCAGCGAATTCCAGAACAATCTGCCGATGCAGCG GTTGCTGTTTCTCCAAGCCATTTTCGCTCCGTGCTCCAGCTCTTCCTTCGTATGTACATA GCTTCCGGTCAGGTCAATTTCACTTTTAATGTCCGCGAGACGGTCTTTCAC PF02898 NO_synthase function oxidoreductase activity function monooxygenase activity function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD or NADH as one donor, and incorporation of one atom of oxygen function nitric-oxide synthase activity function catalytic activity process metabolism process biosynthesis process nitric oxide biosynthesis process physiological process BE0001438 Thymidylate synthase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Thymidylate synthase Nucleotide transport and metabolism Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation thyA Cytoplasm None 5.94 30480.0 Escherichia coli (strain K12) GenBank Gene Database J01710 GenBank Protein Database 147987 UniProtKB P0A884 UniProt Accession TYSY_ECOLI EC 2.1.1.45 TS TSase >Thymidylate synthase MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELL WFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLK NDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIAS YALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIF DYRFEDFEIEGYDPHPGIKAPVAI >795 bp ATGAAACAGTATTTAGAACTGATGCAAAAAGTGCTCGACGAAGGCACACAGAAAAACGAC CGTACCGGAACCGGAACGCTTTCCATTTTTGGTCATCAGATGCGTTTTAACCTGCAAGAT GGATTCCCGCTGGTGACAACTAAACGTTGCCACCTGCGTTCCATCATCCATGAACTGCTG TGGTTTCTGCAGGGCGACACTAACATTGCTTATCTACACGAAAACAATGTCACCATCTGG GACGAATGGGCCGATGAAAACGGCGACCTCGGGCCAGTGTATGGTAAACAGTGGCGCGCC TGGCCAACGCCAGATGGTCGTCATATTGACCAGATCACTACGGTACTGAACCAGCTGAAA AACGACCCGGATTCGCGCCGCATTATTGTTTCAGCGTGGAACGTAGGCGAACTGGATAAA ATGGCGCTGGCACCGTGCCATGCATTCTTCCAGTTCTATGTGGCAGACGGCAAACTCTCT TGCCAGCTTTATCAGCGCTCCTGTGACGTCTTCCTCGGCCTGCCGTTCAACATTGCCAGC TACGCGTTATTGGTGCATATGATGGCGCAGCAGTGCGATCTGGAAGTGGGTGATTTTGTC TGGACCGGTGGCGACACGCATCTGTACAGCAACCATATGGATCAAACTCATCTGCAATTA AGCCGCGAACCGCGTCCGCTGCCGAAGTTGATTATCAAACGTAAACCCGAATCCATCTTC GACTACCGTTTCGAAGACTTTGAGATTGAAGGCTACGATCCGCATCCGGGCATTAAAGCG CCGGTGGCTATCTAA PF00303 Thymidylat_synt function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function 5,10-methylenetetrahydrofolate-dependent methyltransferase activity function thymidylate synthase activity function catalytic activity process metabolism process pyrimidine nucleoside monophosphate biosynthesis process cellular metabolism process pyrimidine deoxyribonucleoside monophosphate biosynthesis process dTMP biosynthesis process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process pyrimidine nucleotide metabolism process pyrimidine nucleotide biosynthesis "
drug:(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine	" experimental This compound belongs to the imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazopyridines Organic Compounds Heterocyclic Compounds Imidazopyridines Fluorobenzenes N-substituted Imidazoles Aryl Fluorides Pyridines and Derivatives Polyamines Monoalkylamines Organofluorides fluorobenzene aryl fluoride aryl halide n-substituted imidazole benzene pyridine azole imidazole polyamine organohalogen organofluoride amine primary amine primary aliphatic amine organonitrogen compound logP 1.18 ALOGPS logS -3.5 ALOGPS Water Solubility 9.75e-02 g/l ALOGPS logP 1.81 ChemAxon IUPAC Name (11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine ChemAxon Traditional IUPAC Name (11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine ChemAxon Molecular Weight 318.2964 ChemAxon Monoisotopic Weight 318.109231051 ChemAxon SMILES [H][C@]1(N)CN2C(C[C@]1([H])C1=CC(F)=C(F)C=C1F)=NC1=C2C=CN=C1 ChemAxon Molecular Formula C16H13F3N4 ChemAxon InChI InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1 ChemAxon InChIKey InChIKey=SOSYXEPELJIJHZ-RNCFNFMXSA-N ChemAxon Polar Surface Area (PSA) 56.73 ChemAxon Refractivity 77.88 ChemAxon Polarizability 29.14 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.26 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 15953860 PubChem Substance 99443492 ChemSpider 13095656 PDB 361 BE0000854 Dipeptidyl peptidase 4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dipeptidyl peptidase 4 Amino acid transport and metabolism Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation DPP4 2q24.3 Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis 7-28 5.92 88279.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3009 GenAtlas DPP4 GeneCards DPP4 GenBank Gene Database U13735 GenBank Protein Database 535388 UniProtKB P27487 UniProt Accession DPP4_HUMAN ADABP Adenosine deaminase complexing protein 2 Dipeptidyl peptidase IV DPP IV EC 3.4.14.5 T-cell activation antigen CD26 TP103 >Dipeptidyl peptidase 4 MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP >2301 bp ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA CAATGTTTCTCTTTACCTTAG PF00930 DPPIV_N PF00326 Peptidase_S9 component cell component membrane function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity function dipeptidyl-peptidase IV activity function prolyl oligopeptidase activity process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism process macromolecule metabolism "
drug:(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one	" experimental This compound belongs to the pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrolopyridines Organic Compounds Heterocyclic Compounds Pyrrolopyridines Substituted Pyrroles Pyridines and Derivatives Pyrimidines and Pyrimidine Derivatives Primary Aromatic Amines Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Organofluorides Alkyl Fluorides pyrimidine primary aromatic amine pyridine substituted pyrrole pyrrole carboxamide group secondary carboxylic acid amide carboxylic acid carboxylic acid derivative polyamine organonitrogen compound organofluoride organohalogen amine primary amine alkyl halide alkyl fluoride logP 0.5 ALOGPS logS -2.8 ALOGPS Water Solubility 4.44e-01 g/l ALOGPS logP 0.12 ChemAxon IUPAC Name (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one ChemAxon Traditional IUPAC Name (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one ChemAxon Molecular Weight 275.2816 ChemAxon Monoisotopic Weight 275.1182383 ChemAxon SMILES [H][C@]1(CCF)CNC(=O)C2=C1NC(=C2)C1=NC(N)=NC=C1 ChemAxon Molecular Formula C13H14FN5O ChemAxon InChI InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1 ChemAxon InChIKey InChIKey=LCBAQTCTQXHTJG-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 96.69 ChemAxon Refractivity 73.3 ChemAxon Polarizability 27.43 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 10.76 ChemAxon pKa (strongest basic) 4.16 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16757525 PubChem Substance 99443620 ChemSpider 24720450 PDB 553 BE0001065 Glycogen synthase kinase-3 beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glycogen synthase kinase-3 beta Involved in protein kinase activity Participates in the Wnt signaling pathway. Implicated in the hormonal control of several regulatory proteins including glycogen synthase, MYB and the transcription factor JUN. Phosphorylates JUN at sites proximal to its DNA-binding domain, thereby reducing its affinity for DNA GSK3B 3q13.3 None 8.97 46745.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4617 GenAtlas GSK3B GeneCards GSK3B GenBank Gene Database L33801 GenBank Protein Database 529237 UniProtKB P49841 UniProt Accession GSK3B_HUMAN EC 2.7.11.26 GSK-3 beta >Glycogen synthase kinase-3 beta MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTK VIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSG EKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHR DIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDV WSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHP WTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALF NFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST >1263 bp ATGTCAGGGCGGCCCAGAACCACCTCCTTTGCGGAGAGCTGCAAGCCGGTGCAGCAGCCT TCAGCTTTTGGCAGCATGAAAGTTAGCAGAGACAAGGACGGCAGCAAGGTGACAACAGTG GTGGCAACTCCTGGGCAGGGTCCAGACAGGCCACAAGAAGTCAGCTATACAGACACTAAA GTGATTGGAAATGGATCATTTGGTGTGGTATATCAAGCCAAACTTTGTGATTCAGGAGAA CTGGTCGCCATCAAGAAAGTATTGCAGGACAAGAGATTTAAGAATCGAGAGCTCCAGATC ATGAGAAAGCTAGATCACTGTAACATAGTCCGATTGCGTTATTTCTTCTACTCCAGTGGT GAGAAGAAAGATGAGGTCTATCTTAATCTGGTGCTGGACTATGTTCCGGAAACAGTATAC AGAGTTGCCAGACACTATAGTCGAGCCAAACAGACGCTCCCTGTGATTTATGTCAAGTTG TATATGTATCAGCTGTTCCGAAGTTTAGCCTATATCCATTCCTTTGGAATCTGCCATCGG GATATTAAACCGCAGAACCTCTTGTTGGATCCTGATACTGCTGTATTAAAACTCTGTGAC TTTGGAAGTGCAAAGCAGCTGGTCCGAGGAGAACCCAATGTTTCGTATATCTGTTCTCGG TACTATAGGGCACCAGAGTTGATCTTTGGAGCCACTGATTATACCTCTAGTATAGATGTA TGGTCTGCTGGCTGTGTGTTGGCTGAGCTGTTACTAGGACAACCAATATTTCCAGGGGAT AGTGGTGTGGATCAGTTGGTAGAAATAATCAAGGTCCTGGGAACTCCAACAAGGGAGCAA ATCAGAGAAATGAACCCAAACTACACAGAATTTAAATTCCCTCAAATTAAGGCACATCCT TGGACTAAGGTCTTCCGACCCCGAACTCCACCGGAGGCAATTGCACTGTGTAGCCGTCTG CTGGAGTATACACCAACTGCCCGACTAACACCACTGGAAGCTTGTGCACATTCATTTTTT GATGAATTACGGGACCCAAATGTCAAACATCCAAATGGGCGAGACACACCTGCACTCTTC AACTTCACCACTCAAGAACTGTCAAGTAATCCACCTCTGGCTACCATCCTTATTCCTCCT CATGCTCGGATTCAAGCAGCTGCTTCAACCCCCACAAATGCCACAGCAGCGTCAGATGCT AATACTGGAGACCGTGGACAGACCAATAATGCTGCTTCTGCATCAGCTTCCAACTCCACC TGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:(7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One	" experimental This compound belongs to the beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety. Beta Carbolines Organic Compounds Heterocyclic Compounds Indoles and Derivatives Pyridoindoles Quinolizines Indoles Benzene and Substituted Derivatives Piperidines Pyrroles Tertiary Amines Ketones Polyamines quinolizine indole piperidine benzene pyrrole ketone tertiary amine polyamine organonitrogen compound amine carbonyl group logP 2.37 ALOGPS logS -2.4 ALOGPS Water Solubility 1.07e+00 g/l ALOGPS logP 2.1 ChemAxon IUPAC Name (2S)-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-9-one ChemAxon Traditional IUPAC Name (2S)-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-9-one ChemAxon Molecular Weight 240.3003 ChemAxon Monoisotopic Weight 240.126263144 ChemAxon SMILES [H][C@@]12CCCC[N@]1CC(=O)C1=C2NC2=C1C=CC=C2 ChemAxon Molecular Formula C15H16N2O ChemAxon InChI InChI=1S/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/t12-/m0/s1 ChemAxon InChIKey InChIKey=PGKUSHWBQJPFOP-LBPRGKRZSA-N ChemAxon Polar Surface Area (PSA) 36.1 ChemAxon Refractivity 71.22 ChemAxon Polarizability 27.17 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 12.44 ChemAxon pKa (strongest basic) 3.68 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11987779 PubChem Substance 46506737 ChemSpider 10160256 PDB IQZ BE0001412 Cell division protein ZipA homolog Shigella flexneri # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cell division protein ZipA homolog Cell cycle control, cell division, chromosome partitioning Interacts directly with the cell division protein ftsZ. Probable receptor for the septal ring structure, may anchor it to the inner-membrane zipA Cell inner membrane; single-pass type I membrane protein 6-26 5.92 36349.0 Shigella flexneri GenBank Gene Database AE005674 GenBank Protein Database 56383652 UniProtKB Q83QN9 UniProt Accession ZIPA_SHIFL >Cell division protein zipA homolog MQDLRLILIIVGAIAIIALLVHGFWTSRKERSSMFRDRPLKRMKSKRDDDSYDEDVEDDE GVGEVRVHRVNHAPANAQEHEAARPSPQHQYLPPYASAQPRQPVQQPPEAQVPPQHAPRP AQPVQQPAYQPQPEQPLQQPVSPQVAPAPQPVHSAPQPAQQAFQPAEPVAAPQPEPVAEP APVMDKPKRKEAVIIMNVAAHHGSELNGELLLNSIQQAGFIFGDMNIYHRHLSPDGSGPA LFSLANMVKPGTFDPEMKDFTTPGVTIFMQVPSYGDELQNFKLMLQSAQHIADEVGGVVL DDQRRMMTPQKLREYQDIIREVKDANA >984 bp TCAGGCGTTGGCGTCTTTGACTTCGCGGATGATGTCCTGGTACTCGCGCAATTTCTGCGG AGTCATCATACGGCGCTGATCGTCAAGCACGACACCGCCCACTTCATCGGCAATATGCTG CGCAGATTGCAGCATCAGCTTGAAGTTCTGCAGCTCGTCACCGTAAGACGGTACCTGCAT AAAGATAGTGACACCCGGAGTAGTGAAATCCTTCATTTCAGGATCAAAGGTTCCCGGTTT CACCATATTCGCCAGGCTGAATAACGCCGGGCCGCTGCCATCCGGGCTAAGATGACGATG GTAAATATTCATATCGCCAAAAATGAAGCCCGCTTGTTGAATGCTGTTAAGAAGCAGTTC ACCGTTTAGCTCGCTACCGTGATGCGCCGCGACGTTCATGATAATCACCGCTTCTTTGCG CTTCGGTTTATCCATAACTGGAGCCGGTTCCGCTACAGGCTCAGGCTGTGGTGCCGCTAC GGGTTCTGCAGGCTGGAAAGCCTGTTGTGCCGGTTGCGGTGCTGAATGCACAGGCTGCGG CGCTGGCGCGACCTGTGGCGAAACTGGCTGCTGCAACGGCTGTTCAGGCTGCGGCTGATA GGCAGGCTGCTGCACCGGCTGCGCTGGACGCGGAGCATGTTGCGGCGGTACCTGCGCTTC AGGCGGCTGCTGGACCGGTTGACGCGGCTGCGCAGACGCATAAGGCGGTAGGTACTGGTG TTGCGGCGACGGACGAGCAGCCTCATGCTCCTGAGCGTTAGCCGGGGCATGATTCACGCG GTGAACACGAACCTCACCAACGCCCTCATCATCTTCGACATCCTCGTCATAAGAATCGTC GTCACGTTTTGACTTCATTCGTTTTAATGGCCGATCGCGGAACATAGAAGATCGTTCTTT ACGGCTGGTCCAGAAACCATGTACCAGTAAAGCGATTATGGCGATCGCGCCAACAATGAT TAATATCAGACGCAAATCCTGCAT PF04354 ZipA_C component intrinsic to membrane component integral to membrane component membrane component organelle membrane component organelle inner membrane component cell function binding function protein binding process cell division process cell cycle process physiological process process cytokinesis process cellular physiological process process barrier septum formation BE0004000 Cell division protein ZipA Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cell division protein ZipA Cell cycle control, cell division, chromosome partitioning Interacts directly with the cell division protein ftsZ. Probable receptor for the septal ring structure, may anchor it to the inner-membrane zipA Cell inner membrane 7-27 5.88 36475.1 Escherichia coli (strain K12) GeneCards zipA GenBank Gene Database U74650 GenBank Protein Database 1816522 UniProtKB P77173 UniProt Accession ZIPA_ECOLI >Cell division protein zipA MMQDLRLILIIVGAIAIIALLVHGFWTSRKERSSMFRDRPLKRMKSKRDDDSYDEDVEDD EGVGEVRVHRVNHAPANAQEHEAARPSPQHQYQPPYASAQPRQPVQQPPEAQVPPQHAPH PAQPVQQPAYQPQPEQPLQQPVSPQVAPAPQPVHSAPQPAQQAFQPAEPVAAPQPEPVAE PAPVMDKPKRKEAVIIMNVAAHHGSELNGELLLNSIQQAGFIFGDMNIYHRHLSPDGSGP ALFSLANMVKPGTFDPEMKDFTTPGVTIFMQVPSYGDELQNFKLMLQSAQHIADEVGGVV LDDQRRMMTPQKLREYQDIIREVKDANA >987 bp ATGATGCAGGATTTGCGTCTGATATTAATCATTGTTGGCGCGATCGCCATAATCGCTTTA CTGGTACATGGTTTCTGGACCAGCCGTAAAGAACGATCTTCTATGTTCCGCGATCGGCCA TTAAAACGAATGAAGTCAAAACGTGACGACGATTCTTATGACGAGGATGTCGAAGATGAT GAGGGCGTTGGTGAGGTTCGTGTTCACCGCGTGAATCATGCCCCGGCTAACGCTCAGGAG CATGAGGCTGCTCGTCCGTCGCCGCAACACCAGTACCAACCGCCTTATGCGTCTGCGCAG CCGCGTCAACCGGTCCAGCAGCCGCCTGAAGCGCAGGTACCGCCGCAACATGCTCCGCAT CCAGCGCAGCCGGTGCAGCAGCCTGCCTATCAGCCGCAGCCTGAACAGCCGTTGCAGCAG CCAGTTTCGCCACAGGTCGCGCCAGCGCCGCAGCCTGTGCATTCAGCACCGCAACCGGCA CAACAGGCTTTCCAGCCTGCAGAACCCGTAGCGGCACCACAGCCTGAGCCTGTAGCGGAA CCTGCTCCAGTTATGGATAAACCGAAGCGCAAAGAAGCGGTGATTATCATGAACGTCGCG GCGCATCACGGTAGCGAGCTAAACGGTGAAGCTCTTCTTAACAGCATTCAACAAGCGGGC TTCATTTTTGGCGATATGAATATTTACCATCGTCATCTTAGCCCGGATGGCAGCGGCCCG GCGTTATTCAGCCTGGCGAATATGGTGAAACCGGGAACCTTTGATCCTGAAATGAAGGAT TTCACTACTCCGGGTGTCACTATCTTTATGCAGGTACCGTCTTACGGTGACGAGCTGCAG AACTTCAAGCTGATGCTGCAATCTGCGCAGCATATTGCCGATGAAGTGGGCGGTGTCGTG CTTGACGATCAGCGCCGTATGATGACTCCGCAGAAATTGCGCGAGTACCAGGACATCATC CGCGAAGTCAAAGACGCCAACGCCTGA PF04354 ZipA_C component cell component intrinsic to membrane component integral to membrane component membrane component organelle membrane component organelle inner membrane function protein binding function binding process cytokinesis process cellular physiological process process barrier septum formation process cell division process cell cycle process physiological process "
drug:(8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid	" experimental This compound belongs to the lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic Acids and Derivatives Organic Compounds Lipids Lineolic Acids and Derivatives Keto Fatty Acids Hydroxy Fatty Acids Fatty Alcohols Unsaturated Fatty Acids Ketones Secondary Alcohols Polyamines Enolates Carboxylic Acids fatty alcohol ketone secondary alcohol polyamine carboxylic acid derivative enolate carboxylic acid alcohol carbonyl group logP 4.06 ALOGPS logS -4.1 ALOGPS Water Solubility 2.73e-02 g/l ALOGPS logP 4.01 ChemAxon IUPAC Name (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid ChemAxon Traditional IUPAC Name (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid ChemAxon Molecular Weight 310.4284 ChemAxon Monoisotopic Weight 310.214409448 ChemAxon SMILES [H][C@](O)(C\C=C/CCCCC)\C=C\CC(=O)CCCCC(O)=O ChemAxon Molecular Formula C18H30O4 ChemAxon InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-7-11-16(19)13-10-14-17(20)12-8-9-15-18(21)22/h6-7,10,13,16,19H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10+/t16-/m0/s1 ChemAxon InChIKey InChIKey=OJFOOCZBVPQYRS-PSDPTOBYSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 90.68 ChemAxon Polarizability 36.44 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.49 ChemAxon pKa (strongest basic) -1.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937060 PubChem Substance 99443679 PDB 6OB BE0000215 Peroxisome proliferator-activated receptor gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor gamma Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis PPARG 3p25 Nucleus None 5.77 57621.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9236 GenAtlas PPARG GeneCards PPARG GenBank Gene Database U79012 GenBank Protein Database 1711117 IUPHAR 595 Guide to Pharmacology 86 UniProtKB P37231 UniProt Accession PPARG_HUMAN PPAR-gamma >Peroxisome proliferator-activated receptor gamma MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSF DIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKT QLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNC RIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLR ALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQE QSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLAS LMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVII LSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL LQVIKKTETDMSLHPLLQEIYKDLY >1518 bp ATGGGTGAAACTCTGGGAGATTCTCCTATTGACCCAGAAAGCGATTCCTTCACTGATACA CTGTCTGCAAACATATCACAAGAAATGACCATGGTTGACACAGAGATGCCATTCTGGCCC ACCAACTTTGGGATCAGCTCCGTGGATCTCTCCGTAATGGAAGACCACTCCCACTCCTTT GATATCAAGCCCTTCACTACTGTTGACTTCTCCAGCATTTCTACTCCACATTACGAAGAC ATTCCATTCACAAGAACAGATCCAGTGGTTGCAGATTACAAGTATGACCTGAAACTTCAA GAGTACCAAAGTGCAATCAAAGTGGAGCCTGCATCTCCACCTTATTATTCTGAGAAGACT CAGCTCTACAATAAGCCTCATGAAGAGCCTTCCAACTCCCTCATGGCAATTGAATGTCGT GTCTGTGGAGATAAAGCTTCTGGATTTCACTATGGAGTTCATGCTTGTGAAGGATGCAAG GGTTTCTTCCGGAGAACAATCAGATTGAAGCTTATCTATGACAGATGTGATCTTAACTGT CGGATCCACAAAAAAAGTAGAAATAAATGTCAGTACTGTCGGTTTCAGAAATGCCTTGCA GTGGGGATGTCTCATAATGCCATCAGGTTTGGGCGGATGCCACAGGCCGAGAAGGAGAAG CTGTTGGCGGAGATCTCCAGTGATATCGACCAGCTGAATCCAGAGTCCGCTGACCTCCGG GCCCTGGCAAAACATTTGTATGACTCATACATAAAGTCCTTCCCGCTGACCAAAGCAAAG GCGAGGGCGATCTTGACAGGAAAGACAACAGACAAATCACCATTCGTTATCTATGACATG AATTCCTTAATGATGGGAGAAGATAAAATCAAGTTCAAACACATCACCCCCCTGCAGGAG CAGAGCAAAGAGGTGGCCATCCGCATCTTTCAGGGCTGCCAGTTTCGCTCCGTGGAGGCT GTGCAGGAGATCACAGAGTATGCCAAAAGCATTCCTGGTTTTGTAAATCTTGACTTGAAC GACCAAGTAACTCTCCTCAAATATGGAGTCCACGAGATCATTTACACAATGCTGGCCTCC TTGATGAATAAAGATGGGGTTCTCATATCCGAGGGCCAAGGCTTCATGACAAGGGAGTTT CTAAAGAGCCTGCGAAAGCCTTTTGGTGACTTTATGGAGCCCAAGTTTGAGTTTGCTGTG AAGTTCAATGCACTGGAATTAGATGACAGCGACTTGGCAATATTTATTGCTGTCATTATT CTCAGTGGAGACCGCCCAGGTTTGCTGAATGTGAAGCCCATTGAAGACATTCAAGACAAC CTGCTACAAGCCCTGGAGCTCCAGCTGAAGCTGAACCACCCTGAGTCCTCACAGCTGTTT GCCAAGCTGCTCCAGAAAATGACAGACCTCAGACAGATTGTCACGGAACACGTGCAGCTA CTGCAGGTGATCAAGAAGACGGAGACAGACATGAGTCTTCACCCGCTCCTGCAGGAGATC TACAAGGACTTGTACTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid	" experimental This compound belongs to the lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic Acids and Derivatives Organic Compounds Lipids Lineolic Acids and Derivatives Keto Fatty Acids Hydroxy Fatty Acids Fatty Alcohols Unsaturated Fatty Acids Ketones Secondary Alcohols Polyamines Carboxylic Acids Enolates Aldehydes fatty alcohol ketone secondary alcohol polyamine carboxylic acid derivative enolate carboxylic acid alcohol carbonyl group aldehyde logP 4.02 ALOGPS logS -4 ALOGPS Water Solubility 3.08e-02 g/l ALOGPS logP 4.17 ChemAxon IUPAC Name (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid ChemAxon Traditional IUPAC Name (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid ChemAxon Molecular Weight 310.4284 ChemAxon Monoisotopic Weight 310.214409448 ChemAxon SMILES [H][C@@](O)(CC(=O)CCCCC(O)=O)\C=C/C\C=C/CCCCC ChemAxon Molecular Formula C18H30O4 ChemAxon InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1 ChemAxon InChIKey InChIKey=MLHUENSFQCPBQH-ZBKJIUGYSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 90.52 ChemAxon Polarizability 35.77 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.39 ChemAxon pKa (strongest basic) -2.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937061 PubChem Substance 99443680 PDB 6OC BE0000215 Peroxisome proliferator-activated receptor gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor gamma Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis PPARG 3p25 Nucleus None 5.77 57621.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9236 GenAtlas PPARG GeneCards PPARG GenBank Gene Database U79012 GenBank Protein Database 1711117 IUPHAR 595 Guide to Pharmacology 86 UniProtKB P37231 UniProt Accession PPARG_HUMAN PPAR-gamma >Peroxisome proliferator-activated receptor gamma MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSF DIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKT QLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNC RIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLR ALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQE QSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLAS LMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVII LSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL LQVIKKTETDMSLHPLLQEIYKDLY >1518 bp ATGGGTGAAACTCTGGGAGATTCTCCTATTGACCCAGAAAGCGATTCCTTCACTGATACA CTGTCTGCAAACATATCACAAGAAATGACCATGGTTGACACAGAGATGCCATTCTGGCCC ACCAACTTTGGGATCAGCTCCGTGGATCTCTCCGTAATGGAAGACCACTCCCACTCCTTT GATATCAAGCCCTTCACTACTGTTGACTTCTCCAGCATTTCTACTCCACATTACGAAGAC ATTCCATTCACAAGAACAGATCCAGTGGTTGCAGATTACAAGTATGACCTGAAACTTCAA GAGTACCAAAGTGCAATCAAAGTGGAGCCTGCATCTCCACCTTATTATTCTGAGAAGACT CAGCTCTACAATAAGCCTCATGAAGAGCCTTCCAACTCCCTCATGGCAATTGAATGTCGT GTCTGTGGAGATAAAGCTTCTGGATTTCACTATGGAGTTCATGCTTGTGAAGGATGCAAG GGTTTCTTCCGGAGAACAATCAGATTGAAGCTTATCTATGACAGATGTGATCTTAACTGT CGGATCCACAAAAAAAGTAGAAATAAATGTCAGTACTGTCGGTTTCAGAAATGCCTTGCA GTGGGGATGTCTCATAATGCCATCAGGTTTGGGCGGATGCCACAGGCCGAGAAGGAGAAG CTGTTGGCGGAGATCTCCAGTGATATCGACCAGCTGAATCCAGAGTCCGCTGACCTCCGG GCCCTGGCAAAACATTTGTATGACTCATACATAAAGTCCTTCCCGCTGACCAAAGCAAAG GCGAGGGCGATCTTGACAGGAAAGACAACAGACAAATCACCATTCGTTATCTATGACATG AATTCCTTAATGATGGGAGAAGATAAAATCAAGTTCAAACACATCACCCCCCTGCAGGAG CAGAGCAAAGAGGTGGCCATCCGCATCTTTCAGGGCTGCCAGTTTCGCTCCGTGGAGGCT GTGCAGGAGATCACAGAGTATGCCAAAAGCATTCCTGGTTTTGTAAATCTTGACTTGAAC GACCAAGTAACTCTCCTCAAATATGGAGTCCACGAGATCATTTACACAATGCTGGCCTCC TTGATGAATAAAGATGGGGTTCTCATATCCGAGGGCCAAGGCTTCATGACAAGGGAGTTT CTAAAGAGCCTGCGAAAGCCTTTTGGTGACTTTATGGAGCCCAAGTTTGAGTTTGCTGTG AAGTTCAATGCACTGGAATTAGATGACAGCGACTTGGCAATATTTATTGCTGTCATTATT CTCAGTGGAGACCGCCCAGGTTTGCTGAATGTGAAGCCCATTGAAGACATTCAAGACAAC CTGCTACAAGCCCTGGAGCTCCAGCTGAAGCTGAACCACCCTGAGTCCTCACAGCTGTTT GCCAAGCTGCTCCAGAAAATGACAGACCTCAGACAGATTGTCACGGAACACGTGCAGCTA CTGCAGGTGATCAAGAAGACGGAGACAGACATGAGTCTTCACCCGCTCCTGCAGGAGATC TACAAGGACTTGTACTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid	" experimental This compound belongs to the androgens and derivatives. These are hydroxylated C19 steroid hormones. They are known to favour the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Androgens and Derivatives Organic Compounds Lipids Steroids and Steroid Derivatives Androgens and Derivatives Acetophenones Benzoyl Derivatives Phenols and Derivatives Polyols Ketones Carboxylic Acids Enolates Polyamines Enols acetophenone benzoyl phenol derivative benzene ketone polyol carboxylic acid derivative carboxylic acid enol polyamine enolate carbonyl group logP 5.2 ALOGPS logS -5.2 ALOGPS Water Solubility 2.64e-03 g/l ALOGPS logP 5.16 ChemAxon IUPAC Name (1S,2R,10S,11S,14S,15S)-14-[(4-hydroxyphenyl)carbonyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-diene-5-carboxylic acid ChemAxon Traditional IUPAC Name (1S,2R,10S,11S,14S,15S)-14-[(4-hydroxyphenyl)carbonyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-diene-5-carboxylic acid ChemAxon Molecular Weight 420.5406 ChemAxon Monoisotopic Weight 420.230059512 ChemAxon SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C=C(CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(O)=O)C(=O)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C27H32O4 ChemAxon InChI InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1 ChemAxon InChIKey InChIKey=RPNNXCYIESWDSC-JRZBRKEGSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 121.45 ChemAxon Polarizability 47.84 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.58 ChemAxon pKa (strongest basic) -6.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 9845059 PubChem Substance 99444691 ChemSpider 8020773 PDB MUF BE0003728 Nuclear receptor coactivator 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor coactivator 1 Involved in androgen receptor binding Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription factors. Displays histone acetyltransferase activity toward H3 and H4; the relevance of such activity remains however unclear. Plays a central role in creating multisubunit coactivator complexes that act via remodeling of chromatin, and possibly acts by participating in both chromatin remodeling and recruitment of general transcription factors. Required with NCOA2 to control energy balance between white and brown adipose tissues. Required for mediating steroid hormone response. Isoform 2 has a higher thyroid hormone-dependent transactivation activity than isoform 1 and isoform 3 NCOA1 2p23 Nucleus (By similarity) None 6.1 156755.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7668 GeneCards NCOA1 GenBank Gene Database U59302 GenBank Protein Database 1480646 UniProtKB Q15788 UniProt Accession NCOA1_HUMAN NCoA-1 Protein Hin-2 Renal carcinoma antigen NY-REN-52 RIP160 SRC-1 Steroid receptor coactivator 1 >Nuclear receptor coactivator 1 MSGLGDSSSDPANPDSHKRKGSPCDTLASSTEKRRREQENKYLEELAELLSANISDIDSL SVKPDKCKILKKTVDQIQLMKRMEQEKSTTDDDVQKSDISSSSQGVIEKESLGPLLLEAL DGFFFVVNCEGRIVFVSENVTSYLGYNQEELMNTSVYSILHVGDHAEFVKNLLPKSLVNG VPWPQEATRRNSHTFNCRMLIHPPDEPGTENQEACQRYEVMQCFTVSQPKSIQEDGEDFQ SCLICIARRLPRPPAITGVESFMTKQDTTGKIISIDTSSLRAAGRTGWEDLVRKCIYAFF QPQGREPSYARQLFQEVMTRGTASSPSYRFILNDGTMLSAHTKCKLCYPQSPDMQPFIMG IHIIDREHSGLSPQDDTNSGMSIPRVNPSVNPSISPAHGVARSSTLPPSNSNMVSTRINR QQSSDLHSSSHSNSSNSQGSFGCSPGSQIVANVALNQGQASSQSSNPSLNLNNSPMEGTG ISLAQFMSPRRQVTSGLATRPRMPNNSFPPNISTLSSPVGMTSSACNNNNRSYSNIPVTS LQGMNEGPNNSVGFSASSPVLRQMSSQNSPSRLNIQPAKAESKDNKEIASILNEMIQSDN SSSDGKPLDSGLLHNNDRLSDGDSKYSQTSHKLVQLLTTTAEQQLRHADIDTSCKDVLSC TGTSNSASANSSGGSCPSSHSSLTERHKILHRLLQEGSPSDITTLSVEPDKKDSASTSVS VTGQVQGNSSIKLELDASKKKESKDHQLLRYLLDKDEKDLRSTPNLSLDDVKVKVEKKEQ MDPCNTNPTPMTKPTPEEIKLEAQSQFTADLDQFDQLLPTLEKAAQLPGLCETDRMDGAV TSVTIKSEILPASLQSATARPTSRLNRLPELELEAIDNQFGQPGTGDQIPWTNNTVTAIN QSKSEDQCISSQLDELLCPPTTVEGRNDEKALLEQLVSFLSGKDETELAELDRALGIDKL VQGGGLDVLSERFPPQQATPPLIMEERPNLYSQPYSSPSPTANLPSPFQGMVRQKPSLGT MPVQVTPPRGAFSPGMGMQPRQTLNRPPAAPNQLRLQLQQRLQGQQQLIHQNRQAILNQF AATAPVGINMRSGMQQQITPQPPLNAQMLAQRQRELYSQQHRQRQLIQQQRAMLMRQQSF GNNLPPSSGLPVQMGNPRLPQGAPQQFPYPPNYGTNPGTPPASTSPFSQLAANPEASLAN RNSMVSRGMTGNIGGQFGTGINPQMQQNVFQYPGAGMVPQGEANFAPSLSPGSSMVPMPI PPPQSSLLQQTPPASGYQSPDMKAWQQGAIGNNNVFSQAVQNQPTPAQPGVYNNMSITVS MAGGNTNVQNMNPMMAQMQMSSLQMPGMNTVCPEQINDPALRHTGLYCNQLSSTDLLKTE ADGTQQVQQVQVFADVQCTVNLVGGDPYLNQPGPLGTQKPTSGPQTPQAQQKSLLQQLLT E >4323 bp ATGAGTGGCCTCGGGGACAGTTCATCCGACCCTGCTAACCCAGACTCACATAAGAGGAAA GGATCGCCATGTGACACACTGGCATCAAGCACGGAAAAGAGGCGCAGGGAGCAAGAAAAT AAATATTTAGAAGAACTAGCTGAGTTACTGTCTGCCAACATTAGTGACATTGACAGCTTG AGTGTAAAACCAGACAAATGCAAGATTTTGAAGAAAACAGTCGATCAGATACAGCTAATG AAGAGAATGGAACAAGAGAAATCAACAACTGATGACGATGTACAGAAATCAGACATCTCA TCAAGTAGTCAAGGAGTGATAGAAAAGGAATCCTTGGGACCCCTTCTTTTGGAGGCTTTG GATGGATTTTTCTTTGTTGTGAACTGTGAAGGGAGAATTGTATTTGTGTCAGAGAATGTA ACCAGCTACTTAGGTTACAATCAGGAGGAATTAATGAATACCAGCGTCTACAGCATACTG CACGTGGGGGATCATGCAGAATTTGTGAAGAATCTGCTACCAAAATCACTAGTAAATGGA GTTCCTTGGCCTCAAGAGGCAACACGACGAAATAGCCATACCTTTAACTGCAGGATGCTA ATTCACCCTCCAGATGAGCCAGGGACCGAGAACCAAGAAGCTTGCCAGCGTTATGAAGTA ATGCAGTGTTTCACTGTGTCACAGCCAAAATCAATTCAAGAGGATGGAGAAGATTTCCAG TCATGTCTGATTTGTATTGCACGGCGATTACCTCGGCCTCCAGCTATTACGGGTGTAGAA TCCTTTATGACCAAGCAAGATACTACAGGTAAAATCATCTCTATTGATACTAGTTCCCTG AGAGCTGCTGGCAGAACTGGTTGGGAAGATTTAGTGAGGAAGTGCATTTATGCTTTTTTC CAACCTCAGGGCAGAGAACCATCTTATGCCAGACAGCTGTTCCAAGAAGTGATGACTCGT GGCACTGCCTCCAGCCCCTCCTATAGATTCATATTGAATGATGGGACAATGCTTAGCGCC CACACCAAGTGTAAACTTTGCTACCCTCAAAGTCCAGACATGCAACCTTTCATCATGGGA ATTCATATCATCGACAGGGAGCACAGTGGGCTTTCTCCTCAAGATGACACTAATTCTGGA ATGTCAATTCCCCGAGTAAATCCCTCGGTCAATCCTAGTATCTCTCCAGCTCATGGTGTG GCTCGTTCATCCACATTGCCACCATCCAACAGCAACATGGTATCCACCAGAATAAACCGC CAGCAGAGCTCAGACCTTCATAGCAGCAGTCATAGTAATTCTAGCAACAGCCAAGGAAGT TTCGGATGCTCACCCGGAAGTCAGATTGTAGCCAATGTTGCCTTAAACCAAGGACAGGCC AGTTCACAGAGCAGTAATCCCTCTTTAAACCTCAATAATTCTCCTATGGAAGGTACAGGA ATATCCCTAGCACAGTTCATGTCTCCAAGGAGACAGGTTACTTCTGGATTGGCAACAAGG CCCAGGATGCCAAACAATTCCTTTCCTCCTAATATTTCGACATTAAGCTCTCCCGTTGGC ATGACAAGTAGTGCCTGTAATAATAATAACCGATCTTATTCAAACATCCCAGTAACATCT TTACAGGGTATGAATGAAGGACCCAATAACTCCGTTGGCTTCTCTGCCAGTTCTCCAGTC CTCAGGCAGATGAGCTCACAGAATTCACCTAGCAGATTAAATATACAACCAGCAAAAGCT GAGTCCAAAGATAACAAAGAGATTGCCTCAATTTTAAATGAAATGATTCAATCTGACAAC AGCTCTAGTGATGGCAAACCTCTGGATTCAGGGCTTCTGCATAACAATGACAGACTTTCA GATGGAGACAGTAAATACTCTCAAACCAGTCACAAACTAGTGCAGCTTTTGACAACAACT GCCGAACAGCAGTTACGGCATGCTGATATAGACACAAGCTGCAAAGATGTCCTGTCTTGC ACAGGCACTTCCAACTCTGCCTCTGCTAACTCTTCAGGAGGTTCTTGTCCCTCTTCTCAT AGCTCATTGACAGAACGGCATAAAATTCTACACCGGCTCTTACAGGAGGGTAGCCCCTCA GATATCACCACTTTGTCTGTCGAGCCTGATAAAAAGGACAGTGCATCTACTTCTGTGTCA GTGACTGGACAGGTACAAGGAAACTCCAGTATAAAACTAGAACTGGATGCTTCAAAGAAA AAAGAATCAAAAGACCATCAGCTCCTACGCTATCTTTTAGATAAAGATGAGAAAGATTTA AGATCAACTCCAAACCTGAGCCTGGATGATGTAAAGGTGAAAGTGGAAAAGAAAGAACAG ATGGATCCATGTAATACAAACCCAACCCCAATGACCAAACCCACTCCTGAGGAAATAAAA CTGGAGGCCCAGAGCCAGTTTACAGCTGACCTTGACCAGTTTGATCAGTTACTGCCCACG CTGGAGAAGGCAGCACAGTTGCCAGGCTTATGTGAGACAGACAGGATGGATGGTGCGGTC ACCAGTGTAACCATCAAATCGGAGATCCTGCCAGCTTCACTTCAGTCCGCCACTGCCAGA CCCACTTCCAGGCTAAATAGATTACCTGAGCTGGAATTGGAAGCAATTGATAACCAATTT GGACAACCAGGAACAGGCGATCAGATTCCATGGACAAATAATACAGTGACAGCTATAAAT CAGAGTAAATCAGAAGACCAGTGTATTAGCTCACAATTAGATGAGCTTCTCTGTCCACCC ACAACAGTAGAAGGGAGAAATGATGAGAAGGCTCTTCTTGAACAGCTGGTATCCTTCCTT AGTGGCAAAGATGAAACTGAGCTAGCTGAACTAGACAGAGCTCTGGGAATTGACAAACTT GTTCAGGGGGGTGGATTAGATGTATTATCAGAGAGATTTCCACCACAACAAGCAACGCCA CCTTTGATCATGGAAGAAAGACCCAACCTTTATTCCCAGCCTTACTCTTCTCCTTCTCCT ACTGCCAATCTCCCTAGCCCTTTCCAAGGCATGGTCAGGCAAAAACCTTCACTGGGGACG ATGCCTGTTCAAGTAACACCTCCCCGAGGTGCTTTTTCACCTGGCATGGGCATGCAGCCC AGGCAAACTCTAAACAGACCTCCGGCTGCACCTAACCAGCTTCGACTTCAACTACAGCAG CGATTACAGGGACAACAGCAGTTGATACACCAAAATCGGCAAGCTATCTTAAACCAGTTT GCAGCAACTGCTCCTGTTGGCATCAATATGAGATCAGGCATGCAACAGCAAATTACACCT CAGCCACCCCTGAATGCTCAAATGTTGGCACAACGTCAGCGGGAACTGTACAGTCAACAG CACCGACAGAGGCAGCTAATACAGCAGCAAAGAGCCATGCTTATGAGGCAGCAAAGCTTT GGGAACAACCTCCCTCCCTCATCTGGACTACCAGTTCAAATGGGGAACCCCCGTCTTCCT CAGGGTGCTCCACAGCAATTCCCCTATCCACCAAACTATGGTACAAATCCAGGAACCCCA CCTGCTTCTACCAGCCCGTTTTCACAACTAGCAGCAAATCCTGAAGCATCCTTGGCCAAC CGCAACAGCATGGTGAGCAGAGGCATGACAGGAAACATAGGAGGACAGTTTGGCACTGGA ATCAATCCTCAGATGCAGCAGAATGTCTTCCAGTATCCAGGAGCAGGAATGGTTCCCCAA GGTGAGGCCAACTTTGCTCCATCTCTAAGCCCTGGGAGCTCCATGGTGCCGATGCCAATC CCTCCTCCTCAGAGTTCTCTGCTCCAGCAAACTCCACCTGCCTCCGGGTATCAGTCACCA GACATGAAGGCCTGGCAGCAAGGAGCGATAGGAAACAACAATGTGTTCAGTCAAGCTGTC CAGAACCAGCCCACGCCTGCACAGCCAGGAGTATACAACAACATGAGCATCACCGTTTCC ATGGCAGGTGGAAATACGAATGTTCAGAACATGAACCCAATGATGGCCCAGATGCAGATG AGCTCTTTGCAGATGCCAGGAATGAACACTGTGTGCCCTGAGCAGATAAATGATCCCGCA CTGAGACACACAGGCCTCTACTGCAACCAGCTCTCATCCACTGACCTTCTCAAAACAGAA GCAGATGGAACCCAGGTGCAACAGGTTCAGGTGTTTGCTGACGTCCAGTGTACAGTGAAT CTGGTAGGCGGGGACCCTTACCTGAACCAGCCTGGTCCACTGGGAACTCAAAAGCCCACG TCAGGACCACAGACCCCCCAGGCCCAGCAGAAGAGCCTCCTTCAGCAGCTACTGACTGAA TAA PF00989 PAS PF00010 HLH PF07469 DUF1518 PF08815 Nuc_rec_co-act PF08832 SRC-1 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function signal transducer activity function transcription factor binding function transcription regulator activity function transcription cofactor activity function transcription coactivator activity function binding function protein binding process cellular process process cell communication process signal transduction process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription BE0001777 Bile acid receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Bile acid receptor Involved in transcription factor activity Receptor for bile acids such as chenodeoxycholic acid, lithocholic acid and deoxycholic acid. Represses the transcription of the cholesterol 7-alpha-hydroxylase gene (CYP7A1) and activates the intestinal bile acid-binding protein (IBABP). Activates the transcription of bile salt export pump ABCB11 by directly recruiting histone methyltransferase CARM1 within its gene locus NR1H4 12q23.1 Nucleus (Probable) None 6.81 55915.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7967 GenAtlas NR1H4 GeneCards NR1H4 GenBank Gene Database U68233 GenBank Protein Database 1546084 IUPHAR 603 Guide to Pharmacology 89 UniProtKB Q96RI1 UniProt Accession NR1H4_HUMAN Farnesoid X-activated receptor Farnesol receptor HRR-1 Retinoid X receptor-interacting protein 14 RXR-interacting protein 14 >Bile acid receptor MVMQFQGLENPIQISPHCSCTPSGFFMEMMSMKPAKGVLTEQVAGPLGQNLEVEPYSQYS NVQFPQVQPQISSSSYYSNLGFYPQQPEEWYSPGIYELRRMPAETLYQGETEVAEMPVTK KPRMGASAGRIKGDELCVVCGDRASGYHYNALTCEGCKGFFRRSITKNAVYKCKNGGNCV MDMYMRRKCQECRLRKCKEMGMLAECMYTGLLTEIQCKSKRLRKNVKQHADQTVNEDSEG RDLRQVTSTTKSCREKTELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLI LTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSD LLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEK LQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLC EIWDVQ >1419 bp ATGGGATCAAAAATGAATCTCATTGAACATTCCCATTTACCTACCACAGATGAATTTTCT TTTTCTGAAAATTTATTTGGTGTTTTAACAGAACAAGTGGCAGGTCCTCTGGGACAGAAC CTGGAAGTGGAACCATACTCGCAATACAGCAATGTTCAGTTTCCCCAAGTTCAACCACAG ATTTCCTCGTCATCCTATTATTCCAACCTGGGTTTCTACCCCCAGCAGCCTGAAGAGTGG TACTCTCCTGGAATATATGAACTCAGGCGTATGCCAGCTGAGACTCTCTACCAGGGAGAA ACTGAGGTAGCAGAGATGCCTGTAACAAAGAAGCCCCGCATGGGCGCGTCAGCAGGGAGG ATCAAAGGGGATGAGCTGTGTGTTGTTTGTGGAGACAGAGCCTCTGGATACCACTATAAT GCACTGACCTGTGAGGGGTGTAAAGGTTTCTTCAGGAGAAGCATTACCAAAAACGCTGTG TACAAGTGTAAAAACGGGGGCAACTGTGTGATGGATATGTACATGCGAAGAAAGTGTCAA GAGTGTCGACTAAGGAAATGCAAAGAGATGGGAATGTTGGCTGAATGCTTGTTAACTGAA ATTCAGTGTAAATCTAAGCGACTGAGAAAAAATGTGAAGCAGCATGCAGATCAGACCGTG AATGAAGACAGTGAAGGTCGTGACTTGCGACAAGTGACCTCGACAACAAAGTCATGCAGG GAGAAAACTGAACTCACCCCAGATCAACAGACTCTTCTACATTTTATTATGGATTCATAT AACAAACAGAGGATGCCTCAGGAAATAACAAATAAAATTTTAAAAGAAGAATTCAGTGCA GAAGAAAATTTTCTCATTTTGACGGAAATGGCAACCAATCATGTACAGGTTCTTGTAGAA TTCACAAAAAAGCTACCAGGATTTCAGACTTTGGACCATGAAGACCAGATTGCTTTGCTG AAAGGGTCTGCGGTTGAAGCTATGTTCCTTCGTTCAGCTGAGATTTTCAATAAGAAACTT CCGTCTGGGCATTCTGACCTATTGGAAGAAAGAATTCGAAATAGTGGTATCTCTGATGAA TATATAACACCTATGTTTAGTTTTTATAAAAGTATTGGGGAACTGAAAATGACTCAAGAG GAGTATGCTCTGCTTACAGCAATTGTTATCCTGTCTCCAGATAGACAATACATAAAGGAT AGAGAGGCAGTAGAGAAGCTTCAGGAGCCACTTCTTGATGTGCTACAAAAGTTGTGTAAG ATTCACCAGCCTGAAAATCCTCAACACTTTGCCTGTCTCCTGGGTCGCCTGACTGAATTA CGGACATTCAATCATCACCACGCTGAGATGCTGATGTCATGGAGAGTAAACGACCACAAG TTTACCCCACTTCTCTGTGAAATCTGGGACGTGCAGTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription "
drug:(8ar)-Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione	" experimental This compound belongs to the dioxopiperazines. These are compounds containing a piperazine ring bearing two ketone groups. Dioxopiperazines Organic Compounds Heterocyclic Compounds Piperazines Dioxopiperazines Diazinanes Tertiary Carboxylic Acid Amides Pyrrolidines Secondary Carboxylic Acid Amides Tertiary Amines Polyamines Carboxylic Acids 1,4-diazinane tertiary carboxylic acid amide pyrrolidine tertiary amine carboxamide group secondary carboxylic acid amide carboxylic acid derivative carboxylic acid polyamine amine organonitrogen compound logP -1.6 ALOGPS logS 0.11 ALOGPS Water Solubility 1.97e+02 g/l ALOGPS logP -1.4 ChemAxon IUPAC Name (8aS)-octahydropyrrolo[1,2-a]piperazine-1,4-dione ChemAxon Traditional IUPAC Name (8aS)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione ChemAxon Molecular Weight 154.1665 ChemAxon Monoisotopic Weight 154.074227574 ChemAxon SMILES O=C1CNC(=O)[C@@H]2CCCN12 ChemAxon Molecular Formula C7H10N2O2 ChemAxon InChI InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1 ChemAxon InChIKey InChIKey=OWOHLURDBZHNGG-YFKPBYRVSA-N ChemAxon Polar Surface Area (PSA) 49.41 ChemAxon Refractivity 37.79 ChemAxon Polarizability 15.12 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 11.35 ChemAxon pKa (strongest basic) -4.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 126154 PubChem Substance 46504964 PDB GIO BE0001584 Chitinase B Serratia marcescens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Chitinase B Involved in hydrolase activity, hydrolyzing O-glycosyl compounds Random hydrolysis of N-acetyl-beta-D- glucosaminide 1,4-beta-linkages in chitin and chitodextrins chiB Cytoplasmic None 6.32 55465.0 Serratia marcescens GenBank Gene Database X15208 GenBank Protein Database 47228 UniProtKB P11797 UniProt Accession CHIB_SERMA Chitinase B precursor EC 3.2.1.14 >Chitinase B precursor MSTRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLEC AWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPAAR TKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTIADGRQALPYQ LTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKITNHQAALFGDAAGPTFY NALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVS GGNGGQYSSHSTPGEDPYPNADYWLVGCDECVRDKDPRIASYRQLEQMLQGNYGYQRLWN DKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDR YFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWG YITSAPGSDSAWLKVGRLA >1500 bp ATGTCCACACGCAAAGCCGTTATTGGGTATTATTTTATTCCGACCAACCAAATCAATAAT TACACCGAGACCGATACGTCTGTCGTGCCGTTCCCGGTTTCCAACATCACGCCGGCCAAA GCCAAACAGCTGACGCACATTAACTTCTCGTTCCTGGATATCAACAGCAACCTGGAATGC GCCTGGGATCCGGCCACCAACGACGCCAAGGCGCGCGATGTGGTCAACCGTTTAACCGCG CTCAAAGCGCACAACCCCAGCCTGCGCATCATGTTCTCCATCGGCGGCTGGTACTACTCC AACGATCTGGGCGTGTCGCACGCCAACTACGTCAACGCGGTGAAAACCCCGGCGGCGCGC ACCAAGTTCGCCCAATCCTGCGTGCGCATCATGAAGGATTACGGCTTCGACGGCGTGGAC ATCGACTGGGAGTATCCGCAGGCGGCGGAAGTGGACGGTTTCATCGCCGCGCTGCAGGAG ATCCGCACCTTGCTGAACCAGCAAACCATCGCGGACGGCCGCCAGGCGTTGCCGTATCAG TTGACCATCGCCGGCGCCGGCGGCGCCTTCTTCCTGTCGCGCTATTACAGCAAGCTGGCG CAAATCGTCGCGCCACTCGATTACATCAACCTGATGACCTACGATCTGGCCGGCCCCTGG GAGAAGATCACCAACCACCAGGCGGCGCTGTTCGGCGACGCGGCCGGGCCGACCTTCTAC AACGCACTGCGCGAAGCCAATCTGGGCTGGAGCTGGGAAGAGCTGACCCGCGCCTTCCCC AGCCCGTTCAGCCTGACGGTCGACGCCGCCGTGCAGCAGCACCTGATGATGGAAGGCGTG CCGAGCGCCAAAATCGTCATGGGCGTGCCCTTCTACGGCCGCGCCTTCAAGGGCGTCAGC GGCGGCAACGGCGGCCAGTACAGCAGCCACAGCACGCCGGGCGAAGATCCGTATCCGAAC GCCGATTACTGGCTGGTGGGCTGCGACGAGTGCGTGCGCGACAAGGATCCGCGCATCGCC TCCTATCGCCAGCTGGAGCAGATGCTGCAGGGCAACTACGGCTATCAGCGGTTGTGGAAC GATAAGACCAAAACCCCGTATCTGTATCATGCGCAGAACGGGCTGTTTGTCACCTATGAC GATGCCGAGAGCTTCAAATACAAAGCGAAGTACATCAAGCAGCAGCAGCTGGGCGGCGTA ATGTTCTGGCATTTGGGGCAAGACAACCGCAACGGCGATCTGCTGGCCGCGCTGGATCGC TATTTCAACGCCGCAGACTACGACGACAGCCAGCTGGATATGGGCACCGGCCTGCGATAT ACCGGCGTCGGCCCCGGCAACCTGCCGATCATGACCGCGCCGGCCTATGTGCCGGGCACC ACTTACGCCCAGGGCGCGCTGGTGTCCTACCAAGGCTACGTCTGGCAGACCAAGTGGGGT TATATCACCTCGGCGCCCGGCTCAGACAGCGCCTGGCTGAAGGTGGGCCGCCTGGCGTAA PF00704 Glyco_hydro_18 PF02839 CBM_5_12 component extracellular region function binding function catalytic activity function carbohydrate binding function chitinase activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds process nitrogen compound metabolism process amine metabolism process physiological process process amino sugar metabolism process metabolism process glucosamine metabolism process macromolecule metabolism process N-acetylglucosamine metabolism process carbohydrate metabolism process chitin metabolism process chitin catabolism "
drug:(9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL	" experimental This compound belongs to the hydroxysteroids. These are compounds containing an steroid backbone, with at least one hydrogen substituted by an hydroxyl group. Hydroxysteroids Organic Compounds Lipids Steroids and Steroid Derivatives Hydroxysteroids Phenanthrenes and Derivatives Tetralins Styrenes Phenols and Derivatives Secondary Alcohols Cyclic Alcohols and Derivatives Enols Polyamines phenanthrene tetralin styrene phenol derivative benzene cyclic alcohol secondary alcohol polyamine enol alcohol logP 5.44 ALOGPS logS -5.4 ALOGPS Water Solubility 1.26e-03 g/l ALOGPS logP 5.31 ChemAxon IUPAC Name (1R,10S,11S,14S,15S)-4-[(1E)-but-1-en-1-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol ChemAxon Traditional IUPAC Name (1R,10S,11S,14S,15S)-4-[(1E)-but-1-en-1-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol ChemAxon Molecular Weight 326.4724 ChemAxon Monoisotopic Weight 326.224580204 ChemAxon SMILES [H][C@]1(O)CC[C@@]2([H])[C@@]3([H])CCC4=C(C=C(\C=C\CC)C(O)=C4)[C@]3([H])CC[C@]12C ChemAxon Molecular Formula C22H30O2 ChemAxon InChI InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4+/t16-,17+,19+,21+,22+/m1/s1 ChemAxon InChIKey InChIKey=ANAMDWGJXBYJEB-SHKDNAECSA-N ChemAxon Polar Surface Area (PSA) 40.46 ChemAxon Refractivity 99.87 ChemAxon Polarizability 39.92 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.67 ChemAxon pKa (strongest basic) -0.88 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937088 PubChem Substance 99444149 PDB DRQ BE0000123 Estrogen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor Involved in transcription factor activity Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues ESR1 6q25.1 Nucleus None 8.14 66217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3467 GenAtlas ESR1 GeneCards ESR1 GenBank Gene Database X03635 GenBank Protein Database 31234 IUPHAR 620 Guide to Pharmacology 107 UniProtKB P03372 UniProt Accession ESR1_HUMAN ER ER-alpha Estradiol receptor >Estrogen receptor MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAY EFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPF LQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAK ETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQAC RLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKR SKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINW AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEG MVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLD KITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLL LEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV >1788 bp ATGACCATGACCCTCCACACCAAAGCATCTGGGATGGCCCTACTGCATCAGATCCAAGGG AACGAGCTGGAGCCCCTGAACCGTCCGCAGCTCAAGATCCCCCTGGAGCGGCCCCTGGGC GAGGTGTACCTGGACAGCAGCAAGCCCGCCGTGTACAACTACCCCGAGGGCGCCGCCTAC GAGTTCAACGCCGCGGCCGCCGCCAACGCGCAGGTCTACGGTCAGACCGGCCTCCCCTAC GGCCCCGGGTCTGAGGCTGCGGCGTTCGGCTCCAACGGCCTGGGGGGTTTCCCCCCACTC AACAGCGTGTCTCCGAGCCCGCTGATGCTACTGCACCCGCCGCCGCAGCTGTCGCCTTTC CTGCAGCCCCACGGCCAGCAGGTGCCCTACTACCTGGAGAACGAGCCCAGCGGCTACACG GTGCGCGAGGCCGGCCCGCCGGCATTCTACAGGCCAAATTCAGATAATCGACGCCAGGGT GGCAGAGAAAGATTGGCCAGTACCAATGACAAGGGAAGTATGGCTATGGAATCTGCCAAG GAGACTCGCTACTGTGCAGTGTGCAATGACTATGCTTCAGGCTACCATTATGGAGTCTGG TCCTGTGAGGGCTGCAAGGCCTTCTTCAAGAGAAGTATTCAAGGACATAACGACTATATG TGTCCAGCCACCAACCAGTGCACCATTGATAAAAACAGGAGGAAGAGCTGCCAGGCCTGC CGGCTCCGCAAATGCTACGAAGTGGGAATGATGAAAGGTGGGATACGAAAAGACCGAAGA GGAGGGAGAATGTTGAAACACAAGCGCCAGAGAGATGATGGGGAGGGCAGGGGTGAAGTG GGGTCTGCTGGAGACATGAGAGCTGCCAACCTTTGGCCAAGCCCGCTCATGATCAAACGC TCTAAGAAGAACAGCCTGGCCTTGTCCCTGACGGCCGACCAGATGGTCAGTGCCTTGTTG GATGCTGAGCCCCCCATACTCTATTCCGAGTATGATCCTACCAGACCCTTCAGTGAAGCT TCGATGATGGGCTTACTGACCAACCTGGCAGACAGGGAGCTGGTTCACATGATCAACTGG GCGAAGAGGGTGCCAGGCTTTGTGGATTTGACCCTCCATGATCAGGTCCACCTTCTAGAA TGTGCCTGGCTAGAGATCCTGATGATTGGTCTCGTCTGGCGCTCCATGGAGCACCCAGTG AAGCTACTGTTTGCTCCTAACTTGCTCTTGGACAGGAACCAGGGAAAATGTGTAGAGGGC ATGGTGGAGATCTTCGACATGCTGCTGGCTACATCATCTCGGTTCCGCATGATGAATCTG CAGGGAGAGGAGTTTGTGTGCCTCAAATCTATTATTTTGCTTAATTCTGGAGTGTACACA TTTCTGTCCAGCACCCTGAAGTCTCTGGAAGAGAAGGACCATATCCACCGAGTCCTGGAC AAGATCACAGACACTTTGATCCACCTGATGGCCAAGGCAGGCCTGACCCTGCAGCAGCAG CACCAGCGGCTGGCCCAGCTCCTCCTCATCCTCTCCCACATCAGGCACATGAGTAACAAA GGCATGGAGCATCTGTACAGCATGAAGTGCAAGAACGTGGTGCCCCTCTATGACCTGCTG CTGGAGATGCTGGACGCCCACCGCCTACATGCGCCCACTAGCCGTGGAGGGGCATCCGTG GAGGAGACGGACCAAAGCCACTTGGCCACTGCGGGCTCTACTTCATCGCATTCCTTGCAA AAGTATTACATCACGGGGGAGGCAGAGGGTTTCCCTGCCACAGTCTGA PF00104 Hormone_recep PF00105 zf-C4 PF02159 Oest_recep component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism BE0003740 Nuclear receptor coactivator 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor coactivator 2 Involved in nuclear hormone receptor binding Transcriptional coactivator for steroid receptors and nuclear receptors. Coactivator of the steroid binding domain (AF- 2) but not of the modulating N-terminal domain (AF-1). Required with NCOA1 to control energy balance between white and brown adipose tissues NCOA2 8q13.3 Nucleus None 6.62 159155.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7669 GeneCards NCOA2 GenBank Gene Database X97674 GenBank Protein Database 1877215 UniProtKB Q15596 UniProt Accession NCOA2_HUMAN hTIF2 NCoA-2 Transcriptional intermediary factor 2 >Nuclear receptor coactivator 2 MSGMGENTSDPSRAETRKRKECPDQLGPSPKRNTEKRNREQENKYIEELAELIFANFNDI DNFNFKPDKCAILKETVKQIRQIKEQEKAAAANIDEVQKSDVSSTGQGVIDKDALGPMML EALDGFFFVVNLEGNVVFVSENVTQYLRYNQEELMNKSVYSILHVGDHTEFVKNLLPKSI VNGGSWSGEPPRRNSHTFNCRMLVKPLPDSEEEGHDNQEAHQKYETMQCFAVSQPKSIKE EGEDLQSCLICVARRVPMKERPVLPSSESFTTRQDLQGKITSLDTSTMRAAMKPGWEDLV RRCIQKFHAQHEGESVSYAKRHHHEVLRQGLAFSQIYRFSLSDGTLVAAQTKSKLIRSQT TNEPQLVISLHMLHREQNVCVMNPDLTGQTMGKPLNPISSNSPAHQALCSGNPGQDMTLS SNINFPINGPKEQMGMPMGRFGGSGGMNHVSGMQATTPQGSNYALKMNSPSQSSPGMNPG QPTSMLSPRHRMSPGVAGSPRIPPSQFSPAGSLHSPVGVCSSTGNSHSYTNSSLNALQAL SEGHGVSLGSSLASPDLKMGNLQNSPVNMNPPPLSKMGSLDSKDCFGLYGEPSEGTTGQA ESSCHPGEQKETNDPNLPPAVSSERADGQSRLHDSKGQTKLLQLLTTKSDQMEPSPLASS LSDTNKDSTGSLPGSGSTHGTSLKEKHKILHRLLQDSSSPVDLAKLTAEATGKDLSQESS STAPGSEVTIKQEPVSPKKKENALLRYLLDKDDTKDIGLPEITPKLERLDSKTDPASNTK LIAMKTEKEEMSFEPGDQPGSELDNLEEILDDLQNSQLPQLFPDTRPGAPAGSVDKQAII NDLMQLTAENSPVTPVGAQKTALRISQSTFNNPRPGQLGRLLPNQNLPLDITLQSPTGAG PFPPIRNSSPYSVIPQPGMMGNQGMIGNQGNLGNSSTGMIGNSASRPTMPSGEWAPQSSA VRVTCAATTSAMNRPVQGGMIRNPAASIPMRPSSQPGQRQTLQSQVMNIGPSELEMNMGG PQYSQQQAPPNQTAPWPESILPIDQASFASQNRQPFGSSPDDLLCPHPAAESPSDEGALL DQLYLALRNFDGLEEIDRALGIPELVSQSQAVDPEQFSSQDSNIMLEQKAPVFPQQYASQ AQMAQGSYSPMQDPNFHTMGQRPSYATLRMQPRPGLRPTGLVQNQPNQLRLQLQHRLQAQ QNRQPLMNQISNVSNVNLTLRPGVPTQAPINAQMLAQRQREILNQHLRQRQMHQQQQVQQ RTLMMRGQGLNMTPSMVAPSGMPATMSNPRIPQANAQQFPFPPNYGISQQPDPGFTGATT PQSPLMSPRMAHTQSPMMQQSQANPAYQAPSDINGWAQGNMGGNSMFSQQSPPHFGQQAN TSMYSNNMNINVSMATNTGGMSSMNQMTGQISMTSVTSVPTSGLSSMGPEQVNDPALRGG NLFPNQLPGMDMIKQEGDTTRKYC >4395 bp ATGAGTGGGATGGGAGAAAATACCTCTGACCCCTCCAGGGCAGAGACAAGAAAGCGCAAG GAATGTCCTGACCAACTTGGACCCAGCCCCAAAAGGAACACTGAAAAACGTAATCGTGAA CAGGAAAATAAATATATAGAAGAACTTGCAGAGTTGATTTTTGCAAATTTTAATGATATA GACAACTTTAACTTCAAACCTGACAAATGTGCAATCTTAAAAGAAACTGTGAAGCAAATT CGTCAGATCAAAGAACAAGAGAAAGCAGCAGCTGCCAACATAGATGAAGTGCAGAAGTCA GATGTATCCTCTACAGGGCAGGGTGTCATCGACAAGGATGCGCTGGGGCCTATGATGCTT GAGGCCCTTGATGGGTTCTTCTTTGTAGTGAACCTGGAAGGCAACGTTGTGTTTGTGTCA GAGAATGTGACACAGTATCTAAGGTATAACCAAGAAGAGCTGATGAACAAAAGTGTATAT AGCATCTTGCATGTTGGGGACCACACGGAATTTGTCAAAAACCTGCTGCCAAAGTCTATA GTAAATGGGGGATCTTGGTCTGGCGAACCTCCGAGGCGGAACAGCCATACCTTCAATTGT CGGATGCTGGTAAAACCTTTACCTGATTCAGAAGAGGAGGGTCATGATAACCAGGAAGCT CATCAGAAATATGAAACTATGCAGTGCTTCGCTGTCTCTCAACCAAAGTCCATCAAAGAA GAAGGAGAAGATTTGCAGTCCTGCTTGATTTGCGTGGCAAGAAGAGTTCCCATGAAGGAA AGACCAGTTCTTCCCTCATCAGAAAGTTTTACTACTCGCCAGGATCTCCAAGGCAAGATC ACGTCTCTGGATACCAGCACCATGAGAGCAGCCATGAAACCAGGCTGGGAGGACCTGGTA AGAAGGTGTATTCAGAAGTTCCATGCGCAGCATGAAGGAGAATCTGTGTCCTATGCTAAG AGGCATCATCATGAAGTACTGAGACAAGGATTGGCATTCAGTCAAATCTATCGTTTTTCC TTGTCTGATGGCACTCTTGTTGCTGCACAAACGAAGAGCAAACTCATCCGTTCTCAGACT ACTAATGAACCTCAACTTGTAATATCTTTACATATGCTTCACAGAGAGCAGAATGTGTGT GTGATGAATCCGGATCTGACTGGACAAACGATGGGGAAGCCACTGAATCCAATTAGCTCT AACAGCCCTGCCCATCAGGCCCTGTGCAGTGGGAACCCAGGTCAGGACATGACCCTCAGT AGCAATATAAATTTTCCCATAAATGGCCCAAAGGAACAAATGGGCATGCCCATGGGCAGG TTTGGTGGTTCTGGGGGAATGAACCATGTGTCAGGCATGCAAGCAACCACTCCTCAGGGT AGTAACTATGCACTCAAAATGAACAGCCCCTCACAAAGCAGCCCTGGCATGAATCCAGGA CAGCCCACCTCCATGCTTTCACCAAGGCATCGCATGAGCCCTGGAGTGGCTGGCAGCCCT CGAATCCCACCCAGTCAGTTTTCCCCTGCAGGAAGCTTGCATTCCCCTGTGGGAGTTTGC AGCAGCACAGGAAATAGCCATAGTTATACCAACAGCTCCCTCAATGCACTTCAGGCCCTC AGCGAGGGGCACGGGGTCTCATTAGGGTCATCGTTGGCTTCACCAGACCTAAAAATGGGC AATTTGCAAAACTCCCCAGTTAATATGAATCCTCCCCCACTCAGCAAGATGGGAAGCTTG GACTCAAAAGACTGTTTTGGACTATATGGGGAGCCCTCTGAAGGTACAACTGGACAAGCA GAGAGCAGCTGCCATCCTGGAGAGCAAAAGGAAACAAATGACCCCAACCTGCCCCCGGCC GTGAGCAGTGAGAGAGCTGACGGGCAGAGCAGACTGCATGACAGCAAAGGGCAGACCAAA CTCCTGCAGCTGCTGACCACCAAATCTGATCAGATGGAGCCCTCGCCCTTAGCCAGCTCT TTGTCGGATACAAACAAAGACTCCACAGGTAGCTTGCCTGGTTCTGGGTCTACACATGGA ACCTCGCTCAAGGAGAAGCATAAAATTTTGCACAGACTCTTGCAGGACAGCAGTTCCCCT GTGGACTTGGCCAAGTTAACAGCAGAAGCCACAGGCAAAGACCTGAGCCAGGAGTCCAGC AGCACAGCTCCTGGATCAGAAGTGACTATTAAACAAGAGCCGGTGAGCCCCAAGAAGAAA GAGAATGCACTACTTCGCTATTTGCTAGATAAAGATGATACTAAAGATATTGGTTTACCA GAAATAACCCCCAAACTTGAGAGACTGGACAGTAAGACAGATCCTGCCAGTAACACAAAA TTAATAGCAATGAAAACTGAGAAGGAGGAGATGAGCTTTGAGCCTGGTGACCAGCCTGGC AGTGAGCTGGACAACTTGGAGGAGATTTTGGATGATTTGCAGAATAGTCAATTACCACAG CTTTTCCCAGACACGAGGCCAGGCGCCCCTGCTGGATCAGTTGACAAGCAAGCCATCATC AATGACCTCATGCAACTCACAGCTGAAAACAGCCCTGTCACACCTGTTGGAGCCCAGAAA ACAGCACTGCGAATTTCACAGAGCACTTTTAATAACCCACGACCAGGGCAACTGGGCAGG TTATTGCCAAACCAGAATTTACCACTTGACATCACATTGCAAAGCCCAACTGGTGCTGGA CCTTTCCCACCAATCAGAAACAGTAGTCCCTACTCAGTGATACCTCAGCCAGGAATGATG GGTAATCAAGGGATGATAGGAAACCAAGGAAATTTAGGGAACAGTAGCACAGGAATGATT GGTAACAGTGCTTCTCGGCCTACTATGCCATCTGGAGAATGGGCACCGCAGAGTTCGGCT GTGAGAGTCACCTGTGCTGCTACCACCAGTGCCATGAACCGGCCAGTCCAAGGAGGTATG ATTCGGAACCCAGCAGCCAGCATCCCCATGAGGCCCAGCAGCCAGCCTGGCCAAAGACAG ACGCTTCAGTCTCAGGTCATGAATATAGGGCCATCTGAATTAGAGATGAACATGGGGGGA CCTCAGTATAGCCAACAACAAGCTCCTCCAAATCAGACTGCCCCATGGCCTGAAAGCATC CTGCCTATAGACCAGGCGTCTTTTGCCAGCCAAAACAGGCAGCCATTTGGCAGTTCTCCA GATGACTTGCTATGTCCACATCCTGCAGCTGAGTCTCCGAGTGATGAGGGAGCTCTCCTG GACCAGCTGTATCTGGCCTTGCGGAATTTTGATGGCCTGGAGGAGATTGATAGAGCCTTA GGAATACCCGAACTGGTCAGCCAGAGCCAAGCAGTAGATCCAGAACAGTTCTCAAGTCAG GATTCCAACATCATGCTGGAGCAGAAGGCGCCCGTTTTCCCACAGCAGTATGCATCTCAG GCACAAATGGCCCAGGGTAGCTATTCTCCCATGCAAGATCCAAACTTTCACACCATGGGA CAGCGGCCTAGTTATGCCACACTCCGTATGCAGCCCAGACCGGGCCTCAGGCCCACGGGC CTAGTGCAGAACCAGCCAAATCAACTAAGACTTCAACTTCAGCATCGCCTCCAAGCACAG CAGAATCGCCAGCCACTTATGAATCAAATCAGCAATGTTTCCAATGTGAACTTGACTCTG AGGCCTGGAGTACCAACACAGGCACCTATTAATGCACAGATGCTGGCCCAGAGACAGAGG GAAATCCTGAACCAGCATCTTCGACAGAGACAAATGCATCAGCAACAGCAAGTTCAGCAA CGAACTTTGATGATGAGAGGACAAGGGTTGAATATGACACCAAGCATGGTGGCTCCTAGT GGTATGCCAGCAACTATGAGCAACCCTCGGATTCCCCAGGCAAATGCACAGCAGTTTCCA TTTCCTCCAAACTACGGAATAAGTCAGCAACCTGATCCAGGCTTTACTGGGGCTACGACT CCCCAGAGCCCACTTATGTCACCCCGAATGGCACATACACAGAGTCCCATGATGCAACAG TCTCAGGCCAACCCAGCCTATCAGGCCCCCTCCGACATAAATGGATGGGCGCAGGGGAAC ATGGGCGGAAACAGCATGTTTTCCCAGCAGTCCCCACCACACTTTGGGCAGCAAGCAAAC ACCAGCATGTACAGTAACAACATGAACATCAATGTGTCCATGGCGACCAACACAGGTGGC ATGAGCAGCATGAACCAGATGACAGGACAGATCAGCATGACCTCAGTGACCTCCGTGCCT ACGTCAGGGCTGTCCTCCATGGGTCCCGAGCAGGTTAATGATCCTGCTCTGAGGGGAGGC AACCTGTTCCCAAACCAGCTGCCTGGAATGGATATGATTAAGCAGGAGGGAGACACAACA CGGAAATATTGCTGA PF00989 PAS PF07469 DUF1518 PF08815 Nuc_rec_co-act PF08832 SRC-1 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function protein binding function signal transducer activity function transcription factor binding function transcription regulator activity function transcription cofactor activity function transcription coactivator activity function binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process cellular process process cell communication process signal transduction process regulation of biological process process regulation of physiological process process regulation of metabolism "
drug:(9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL	" experimental This compound belongs to the hydroxysteroids. These are compounds containing an steroid backbone, with at least one hydrogen substituted by an hydroxyl group. Hydroxysteroids Organic Compounds Lipids Steroids and Steroid Derivatives Hydroxysteroids Phenanthrenes and Derivatives Tetralins Phenols and Derivatives Cyclic Alcohols and Derivatives Secondary Alcohols Ethers Enols Polyamines phenanthrene tetralin phenol derivative benzene cyclic alcohol secondary alcohol polyamine ether enol alcohol logP 3.18 ALOGPS logS -4.7 ALOGPS Water Solubility 7.06e-03 g/l ALOGPS logP 3.32 ChemAxon IUPAC Name (1R,10S,11S,14S,15S,17S)-17-(methoxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol ChemAxon Traditional IUPAC Name (1R,10S,11S,14S,15S,17S)-17-(methoxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol ChemAxon Molecular Weight 316.4345 ChemAxon Monoisotopic Weight 316.203844762 ChemAxon SMILES [H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])[C@@]([H])(COC)C[C@]12C ChemAxon Molecular Formula C20H28O3 ChemAxon InChI InChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1 ChemAxon InChIKey InChIKey=LEOPSILMAOYZBO-IUTAEKPZSA-N ChemAxon Polar Surface Area (PSA) 49.69 ChemAxon Refractivity 91.06 ChemAxon Polarizability 36.53 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.31 ChemAxon pKa (strongest basic) -0.89 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23728517 PubChem Substance 99444178 ChemSpider 21169213 PDB EED BE0000123 Estrogen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor Involved in transcription factor activity Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues ESR1 6q25.1 Nucleus None 8.14 66217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3467 GenAtlas ESR1 GeneCards ESR1 GenBank Gene Database X03635 GenBank Protein Database 31234 IUPHAR 620 Guide to Pharmacology 107 UniProtKB P03372 UniProt Accession ESR1_HUMAN ER ER-alpha Estradiol receptor >Estrogen receptor MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAY EFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPF LQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAK ETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQAC RLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKR SKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINW AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEG MVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLD KITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLL LEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV >1788 bp ATGACCATGACCCTCCACACCAAAGCATCTGGGATGGCCCTACTGCATCAGATCCAAGGG AACGAGCTGGAGCCCCTGAACCGTCCGCAGCTCAAGATCCCCCTGGAGCGGCCCCTGGGC GAGGTGTACCTGGACAGCAGCAAGCCCGCCGTGTACAACTACCCCGAGGGCGCCGCCTAC GAGTTCAACGCCGCGGCCGCCGCCAACGCGCAGGTCTACGGTCAGACCGGCCTCCCCTAC GGCCCCGGGTCTGAGGCTGCGGCGTTCGGCTCCAACGGCCTGGGGGGTTTCCCCCCACTC AACAGCGTGTCTCCGAGCCCGCTGATGCTACTGCACCCGCCGCCGCAGCTGTCGCCTTTC CTGCAGCCCCACGGCCAGCAGGTGCCCTACTACCTGGAGAACGAGCCCAGCGGCTACACG GTGCGCGAGGCCGGCCCGCCGGCATTCTACAGGCCAAATTCAGATAATCGACGCCAGGGT GGCAGAGAAAGATTGGCCAGTACCAATGACAAGGGAAGTATGGCTATGGAATCTGCCAAG GAGACTCGCTACTGTGCAGTGTGCAATGACTATGCTTCAGGCTACCATTATGGAGTCTGG TCCTGTGAGGGCTGCAAGGCCTTCTTCAAGAGAAGTATTCAAGGACATAACGACTATATG TGTCCAGCCACCAACCAGTGCACCATTGATAAAAACAGGAGGAAGAGCTGCCAGGCCTGC CGGCTCCGCAAATGCTACGAAGTGGGAATGATGAAAGGTGGGATACGAAAAGACCGAAGA GGAGGGAGAATGTTGAAACACAAGCGCCAGAGAGATGATGGGGAGGGCAGGGGTGAAGTG GGGTCTGCTGGAGACATGAGAGCTGCCAACCTTTGGCCAAGCCCGCTCATGATCAAACGC TCTAAGAAGAACAGCCTGGCCTTGTCCCTGACGGCCGACCAGATGGTCAGTGCCTTGTTG GATGCTGAGCCCCCCATACTCTATTCCGAGTATGATCCTACCAGACCCTTCAGTGAAGCT TCGATGATGGGCTTACTGACCAACCTGGCAGACAGGGAGCTGGTTCACATGATCAACTGG GCGAAGAGGGTGCCAGGCTTTGTGGATTTGACCCTCCATGATCAGGTCCACCTTCTAGAA TGTGCCTGGCTAGAGATCCTGATGATTGGTCTCGTCTGGCGCTCCATGGAGCACCCAGTG AAGCTACTGTTTGCTCCTAACTTGCTCTTGGACAGGAACCAGGGAAAATGTGTAGAGGGC ATGGTGGAGATCTTCGACATGCTGCTGGCTACATCATCTCGGTTCCGCATGATGAATCTG CAGGGAGAGGAGTTTGTGTGCCTCAAATCTATTATTTTGCTTAATTCTGGAGTGTACACA TTTCTGTCCAGCACCCTGAAGTCTCTGGAAGAGAAGGACCATATCCACCGAGTCCTGGAC AAGATCACAGACACTTTGATCCACCTGATGGCCAAGGCAGGCCTGACCCTGCAGCAGCAG CACCAGCGGCTGGCCCAGCTCCTCCTCATCCTCTCCCACATCAGGCACATGAGTAACAAA GGCATGGAGCATCTGTACAGCATGAAGTGCAAGAACGTGGTGCCCCTCTATGACCTGCTG CTGGAGATGCTGGACGCCCACCGCCTACATGCGCCCACTAGCCGTGGAGGGGCATCCGTG GAGGAGACGGACCAAAGCCACTTGGCCACTGCGGGCTCTACTTCATCGCATTCCTTGCAA AAGTATTACATCACGGGGGAGGCAGAGGGTTTCCCTGCCACAGTCTGA PF00104 Hormone_recep PF00105 zf-C4 PF02159 Oest_recep component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism BE0003740 Nuclear receptor coactivator 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor coactivator 2 Involved in nuclear hormone receptor binding Transcriptional coactivator for steroid receptors and nuclear receptors. Coactivator of the steroid binding domain (AF- 2) but not of the modulating N-terminal domain (AF-1). Required with NCOA1 to control energy balance between white and brown adipose tissues NCOA2 8q13.3 Nucleus None 6.62 159155.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7669 GeneCards NCOA2 GenBank Gene Database X97674 GenBank Protein Database 1877215 UniProtKB Q15596 UniProt Accession NCOA2_HUMAN hTIF2 NCoA-2 Transcriptional intermediary factor 2 >Nuclear receptor coactivator 2 MSGMGENTSDPSRAETRKRKECPDQLGPSPKRNTEKRNREQENKYIEELAELIFANFNDI DNFNFKPDKCAILKETVKQIRQIKEQEKAAAANIDEVQKSDVSSTGQGVIDKDALGPMML EALDGFFFVVNLEGNVVFVSENVTQYLRYNQEELMNKSVYSILHVGDHTEFVKNLLPKSI VNGGSWSGEPPRRNSHTFNCRMLVKPLPDSEEEGHDNQEAHQKYETMQCFAVSQPKSIKE EGEDLQSCLICVARRVPMKERPVLPSSESFTTRQDLQGKITSLDTSTMRAAMKPGWEDLV RRCIQKFHAQHEGESVSYAKRHHHEVLRQGLAFSQIYRFSLSDGTLVAAQTKSKLIRSQT TNEPQLVISLHMLHREQNVCVMNPDLTGQTMGKPLNPISSNSPAHQALCSGNPGQDMTLS SNINFPINGPKEQMGMPMGRFGGSGGMNHVSGMQATTPQGSNYALKMNSPSQSSPGMNPG QPTSMLSPRHRMSPGVAGSPRIPPSQFSPAGSLHSPVGVCSSTGNSHSYTNSSLNALQAL SEGHGVSLGSSLASPDLKMGNLQNSPVNMNPPPLSKMGSLDSKDCFGLYGEPSEGTTGQA ESSCHPGEQKETNDPNLPPAVSSERADGQSRLHDSKGQTKLLQLLTTKSDQMEPSPLASS LSDTNKDSTGSLPGSGSTHGTSLKEKHKILHRLLQDSSSPVDLAKLTAEATGKDLSQESS STAPGSEVTIKQEPVSPKKKENALLRYLLDKDDTKDIGLPEITPKLERLDSKTDPASNTK LIAMKTEKEEMSFEPGDQPGSELDNLEEILDDLQNSQLPQLFPDTRPGAPAGSVDKQAII NDLMQLTAENSPVTPVGAQKTALRISQSTFNNPRPGQLGRLLPNQNLPLDITLQSPTGAG PFPPIRNSSPYSVIPQPGMMGNQGMIGNQGNLGNSSTGMIGNSASRPTMPSGEWAPQSSA VRVTCAATTSAMNRPVQGGMIRNPAASIPMRPSSQPGQRQTLQSQVMNIGPSELEMNMGG PQYSQQQAPPNQTAPWPESILPIDQASFASQNRQPFGSSPDDLLCPHPAAESPSDEGALL DQLYLALRNFDGLEEIDRALGIPELVSQSQAVDPEQFSSQDSNIMLEQKAPVFPQQYASQ AQMAQGSYSPMQDPNFHTMGQRPSYATLRMQPRPGLRPTGLVQNQPNQLRLQLQHRLQAQ QNRQPLMNQISNVSNVNLTLRPGVPTQAPINAQMLAQRQREILNQHLRQRQMHQQQQVQQ RTLMMRGQGLNMTPSMVAPSGMPATMSNPRIPQANAQQFPFPPNYGISQQPDPGFTGATT PQSPLMSPRMAHTQSPMMQQSQANPAYQAPSDINGWAQGNMGGNSMFSQQSPPHFGQQAN TSMYSNNMNINVSMATNTGGMSSMNQMTGQISMTSVTSVPTSGLSSMGPEQVNDPALRGG NLFPNQLPGMDMIKQEGDTTRKYC >4395 bp ATGAGTGGGATGGGAGAAAATACCTCTGACCCCTCCAGGGCAGAGACAAGAAAGCGCAAG GAATGTCCTGACCAACTTGGACCCAGCCCCAAAAGGAACACTGAAAAACGTAATCGTGAA CAGGAAAATAAATATATAGAAGAACTTGCAGAGTTGATTTTTGCAAATTTTAATGATATA GACAACTTTAACTTCAAACCTGACAAATGTGCAATCTTAAAAGAAACTGTGAAGCAAATT CGTCAGATCAAAGAACAAGAGAAAGCAGCAGCTGCCAACATAGATGAAGTGCAGAAGTCA GATGTATCCTCTACAGGGCAGGGTGTCATCGACAAGGATGCGCTGGGGCCTATGATGCTT GAGGCCCTTGATGGGTTCTTCTTTGTAGTGAACCTGGAAGGCAACGTTGTGTTTGTGTCA GAGAATGTGACACAGTATCTAAGGTATAACCAAGAAGAGCTGATGAACAAAAGTGTATAT AGCATCTTGCATGTTGGGGACCACACGGAATTTGTCAAAAACCTGCTGCCAAAGTCTATA GTAAATGGGGGATCTTGGTCTGGCGAACCTCCGAGGCGGAACAGCCATACCTTCAATTGT CGGATGCTGGTAAAACCTTTACCTGATTCAGAAGAGGAGGGTCATGATAACCAGGAAGCT CATCAGAAATATGAAACTATGCAGTGCTTCGCTGTCTCTCAACCAAAGTCCATCAAAGAA GAAGGAGAAGATTTGCAGTCCTGCTTGATTTGCGTGGCAAGAAGAGTTCCCATGAAGGAA AGACCAGTTCTTCCCTCATCAGAAAGTTTTACTACTCGCCAGGATCTCCAAGGCAAGATC ACGTCTCTGGATACCAGCACCATGAGAGCAGCCATGAAACCAGGCTGGGAGGACCTGGTA AGAAGGTGTATTCAGAAGTTCCATGCGCAGCATGAAGGAGAATCTGTGTCCTATGCTAAG AGGCATCATCATGAAGTACTGAGACAAGGATTGGCATTCAGTCAAATCTATCGTTTTTCC TTGTCTGATGGCACTCTTGTTGCTGCACAAACGAAGAGCAAACTCATCCGTTCTCAGACT ACTAATGAACCTCAACTTGTAATATCTTTACATATGCTTCACAGAGAGCAGAATGTGTGT GTGATGAATCCGGATCTGACTGGACAAACGATGGGGAAGCCACTGAATCCAATTAGCTCT AACAGCCCTGCCCATCAGGCCCTGTGCAGTGGGAACCCAGGTCAGGACATGACCCTCAGT AGCAATATAAATTTTCCCATAAATGGCCCAAAGGAACAAATGGGCATGCCCATGGGCAGG TTTGGTGGTTCTGGGGGAATGAACCATGTGTCAGGCATGCAAGCAACCACTCCTCAGGGT AGTAACTATGCACTCAAAATGAACAGCCCCTCACAAAGCAGCCCTGGCATGAATCCAGGA CAGCCCACCTCCATGCTTTCACCAAGGCATCGCATGAGCCCTGGAGTGGCTGGCAGCCCT CGAATCCCACCCAGTCAGTTTTCCCCTGCAGGAAGCTTGCATTCCCCTGTGGGAGTTTGC AGCAGCACAGGAAATAGCCATAGTTATACCAACAGCTCCCTCAATGCACTTCAGGCCCTC AGCGAGGGGCACGGGGTCTCATTAGGGTCATCGTTGGCTTCACCAGACCTAAAAATGGGC AATTTGCAAAACTCCCCAGTTAATATGAATCCTCCCCCACTCAGCAAGATGGGAAGCTTG GACTCAAAAGACTGTTTTGGACTATATGGGGAGCCCTCTGAAGGTACAACTGGACAAGCA GAGAGCAGCTGCCATCCTGGAGAGCAAAAGGAAACAAATGACCCCAACCTGCCCCCGGCC GTGAGCAGTGAGAGAGCTGACGGGCAGAGCAGACTGCATGACAGCAAAGGGCAGACCAAA CTCCTGCAGCTGCTGACCACCAAATCTGATCAGATGGAGCCCTCGCCCTTAGCCAGCTCT TTGTCGGATACAAACAAAGACTCCACAGGTAGCTTGCCTGGTTCTGGGTCTACACATGGA ACCTCGCTCAAGGAGAAGCATAAAATTTTGCACAGACTCTTGCAGGACAGCAGTTCCCCT GTGGACTTGGCCAAGTTAACAGCAGAAGCCACAGGCAAAGACCTGAGCCAGGAGTCCAGC AGCACAGCTCCTGGATCAGAAGTGACTATTAAACAAGAGCCGGTGAGCCCCAAGAAGAAA GAGAATGCACTACTTCGCTATTTGCTAGATAAAGATGATACTAAAGATATTGGTTTACCA GAAATAACCCCCAAACTTGAGAGACTGGACAGTAAGACAGATCCTGCCAGTAACACAAAA TTAATAGCAATGAAAACTGAGAAGGAGGAGATGAGCTTTGAGCCTGGTGACCAGCCTGGC AGTGAGCTGGACAACTTGGAGGAGATTTTGGATGATTTGCAGAATAGTCAATTACCACAG CTTTTCCCAGACACGAGGCCAGGCGCCCCTGCTGGATCAGTTGACAAGCAAGCCATCATC AATGACCTCATGCAACTCACAGCTGAAAACAGCCCTGTCACACCTGTTGGAGCCCAGAAA ACAGCACTGCGAATTTCACAGAGCACTTTTAATAACCCACGACCAGGGCAACTGGGCAGG TTATTGCCAAACCAGAATTTACCACTTGACATCACATTGCAAAGCCCAACTGGTGCTGGA CCTTTCCCACCAATCAGAAACAGTAGTCCCTACTCAGTGATACCTCAGCCAGGAATGATG GGTAATCAAGGGATGATAGGAAACCAAGGAAATTTAGGGAACAGTAGCACAGGAATGATT GGTAACAGTGCTTCTCGGCCTACTATGCCATCTGGAGAATGGGCACCGCAGAGTTCGGCT GTGAGAGTCACCTGTGCTGCTACCACCAGTGCCATGAACCGGCCAGTCCAAGGAGGTATG ATTCGGAACCCAGCAGCCAGCATCCCCATGAGGCCCAGCAGCCAGCCTGGCCAAAGACAG ACGCTTCAGTCTCAGGTCATGAATATAGGGCCATCTGAATTAGAGATGAACATGGGGGGA CCTCAGTATAGCCAACAACAAGCTCCTCCAAATCAGACTGCCCCATGGCCTGAAAGCATC CTGCCTATAGACCAGGCGTCTTTTGCCAGCCAAAACAGGCAGCCATTTGGCAGTTCTCCA GATGACTTGCTATGTCCACATCCTGCAGCTGAGTCTCCGAGTGATGAGGGAGCTCTCCTG GACCAGCTGTATCTGGCCTTGCGGAATTTTGATGGCCTGGAGGAGATTGATAGAGCCTTA GGAATACCCGAACTGGTCAGCCAGAGCCAAGCAGTAGATCCAGAACAGTTCTCAAGTCAG GATTCCAACATCATGCTGGAGCAGAAGGCGCCCGTTTTCCCACAGCAGTATGCATCTCAG GCACAAATGGCCCAGGGTAGCTATTCTCCCATGCAAGATCCAAACTTTCACACCATGGGA CAGCGGCCTAGTTATGCCACACTCCGTATGCAGCCCAGACCGGGCCTCAGGCCCACGGGC CTAGTGCAGAACCAGCCAAATCAACTAAGACTTCAACTTCAGCATCGCCTCCAAGCACAG CAGAATCGCCAGCCACTTATGAATCAAATCAGCAATGTTTCCAATGTGAACTTGACTCTG AGGCCTGGAGTACCAACACAGGCACCTATTAATGCACAGATGCTGGCCCAGAGACAGAGG GAAATCCTGAACCAGCATCTTCGACAGAGACAAATGCATCAGCAACAGCAAGTTCAGCAA CGAACTTTGATGATGAGAGGACAAGGGTTGAATATGACACCAAGCATGGTGGCTCCTAGT GGTATGCCAGCAACTATGAGCAACCCTCGGATTCCCCAGGCAAATGCACAGCAGTTTCCA TTTCCTCCAAACTACGGAATAAGTCAGCAACCTGATCCAGGCTTTACTGGGGCTACGACT CCCCAGAGCCCACTTATGTCACCCCGAATGGCACATACACAGAGTCCCATGATGCAACAG TCTCAGGCCAACCCAGCCTATCAGGCCCCCTCCGACATAAATGGATGGGCGCAGGGGAAC ATGGGCGGAAACAGCATGTTTTCCCAGCAGTCCCCACCACACTTTGGGCAGCAAGCAAAC ACCAGCATGTACAGTAACAACATGAACATCAATGTGTCCATGGCGACCAACACAGGTGGC ATGAGCAGCATGAACCAGATGACAGGACAGATCAGCATGACCTCAGTGACCTCCGTGCCT ACGTCAGGGCTGTCCTCCATGGGTCCCGAGCAGGTTAATGATCCTGCTCTGAGGGGAGGC AACCTGTTCCCAAACCAGCTGCCTGGAATGGATATGATTAAGCAGGAGGGAGACACAACA CGGAAATATTGCTGA PF00989 PAS PF07469 DUF1518 PF08815 Nuc_rec_co-act PF08832 SRC-1 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function protein binding function signal transducer activity function transcription factor binding function transcription regulator activity function transcription cofactor activity function transcription coactivator activity function binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process cellular process process cell communication process signal transduction process regulation of biological process process regulation of physiological process process regulation of metabolism "
drug:(9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE	" experimental This compound belongs to the steroids and steroid derivatives. These are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Steroids and Steroid Derivatives Organic Compounds Lipids Steroids and Steroid Derivatives Phenanthrenes and Derivatives Tetralins Anisoles Alkyl Aryl Ethers Organic Sulfites Sulfuric Acid Amide Esters Polyamines phenanthrene tetralin phenol ether anisole alkyl aryl ether sulfuric acid amide ester benzene organic sulfite sulfuric acid derivative polyamine ether logP 1.71 ALOGPS logS -4.4 ALOGPS Water Solubility 1.73e-02 g/l ALOGPS logP 2.02 ChemAxon IUPAC Name (1S,10R,11S,14S,15S)-4-methoxy-15-methyl-5-(sulfamoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl sulfamate ChemAxon Traditional IUPAC Name (1S,10R,11S,14S,15S)-4-methoxy-15-methyl-5-(sulfamoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl sulfamate ChemAxon Molecular Weight 460.565 ChemAxon Monoisotopic Weight 460.13379264 ChemAxon SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(C=C(OC)C(OS(N)(=O)=O)=C4)[C@@]3([H])CC[C@]12C)OS(N)(=O)=O ChemAxon Molecular Formula C19H28N2O7S2 ChemAxon InChI InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1 ChemAxon InChIKey InChIKey=AQSNIXKAKUZPSI-SSTWWWIQSA-N ChemAxon Polar Surface Area (PSA) 148.01 ChemAxon Refractivity 109.42 ChemAxon Polarizability 47.5 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.34 ChemAxon pKa (strongest basic) -4.8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9804302 PubChem Substance 99444887 ChemSpider 7980062 PDB PO1 BE0000322 Carbonic anhydrase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carbonic anhydrase 2 Inorganic ion transport and metabolism Reversible hydration of carbon dioxide CA2 8q22 Cytoplasm None 7.47 29115.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1373 GenAtlas CA2 GeneCards CA2 GenBank Gene Database M77181 GenBank Protein Database 179780 UniProtKB P00918 UniProt Accession CAH2_HUMAN CA-II Carbonate dehydratase II Carbonic anhydrase C Carbonic anhydrase II EC 4.2.1.1 >Carbonic anhydrase 2 SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILN NGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLV HWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPR GLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMV DNWRPAQPLKNRQIKASFK >783 bp ATGTCCCATCACTGGGGGTACGGCAAACACAACGGACCTGAGCACTGGCATAAGGACTTC CCCATTGCCAAGGGAGAGCGCCAGTCCCCTGTTGACATCGACACTCATACAGCCAAGTAT GACCCTTCCCTGAAGCCCCTGTCTGTTTCCTATGATCAAGCAACTTCCCTGAGGATCCTC AACAATGGTCATGCTTTCAACGTGGAGTTTGATGACTCTCAGGACAAAGCAGTGCTCAAG GGAGGACCCCTGGATGGCACTTACAGATTGATTCAGTTTCACTTTCACTGGGGTTCACTT GATGGACAAGGTTCAGAGCATACTGTGGATAAAAAGAAATATGCTGCAGAACTTCACTTG GTTCACTGGAACACCAAATATGGGGATTTTGGGAAAGCTGTGCAGCAACCTGATGGACTG GCCGTTCTAGGTATTTTTTTGAAGGTTGGCAGCGCTAAACCGGGCCTTCAGAAAGTTGTT GATGTGCTGGATTCCATTAAAACAAAGGGCAAGAGTGCTGACTTCACTAACTTCGATCCT CGTGGCCTCCTTCCTGAATCCTTGGATTACTGGACCTACCCAGGCTCACTGACCACCCCT CCTCTTCTGGAATGTGTGACCTGGATTGTGCTCAAGGAACCCATCAGCGTCAGCAGCGAG CAGGTGTTGAAATTCCGTAAACTTAACTTCAATGGGGAGGGTGAACCCGAAGAACTGATG GTGGACAACTGGCGCCCAGCTCAGCCACTGAAGAACAGGCAAATCAAAGCTTCCTTCAAA TAA PF00194 Carb_anhydrase function lyase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function carbon-oxygen lyase activity function binding function hydro-lyase activity function carbonate dehydratase activity function catalytic activity process physiological process process one-carbon compound metabolism process metabolism process cellular metabolism "
drug:(9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM	" experimental This compound belongs to the acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocyle which consists of two benzene rings joined by a pyridine ring. Acridines Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Benzoquinolines Aminoquinolines and Derivatives Aminopyridines and Derivatives Pyridinium Derivatives Benzene and Substituted Derivatives Polyamines Secondary Amines aminoquinoline aminopyridine pyridinium benzene pyridine polyamine secondary amine amine organonitrogen compound logP 1.14 ALOGPS logS -8.3 ALOGPS Water Solubility 1.95e-06 g/l ALOGPS logP 4.49 ChemAxon IUPAC Name 9-[(8-azaniumyloctyl)amino]-1,2,3,4-tetrahydroacridin-10-ium ChemAxon Traditional IUPAC Name 9-[(8-aminiooctyl)amino]-1,2,3,4-tetrahydroacridin-10-ium ChemAxon Molecular Weight 327.5068 ChemAxon Monoisotopic Weight 327.267448071 ChemAxon SMILES [NH3+]CCCCCCCCNC1=C2CCCCC2=[NH+]C2=CC=CC=C12 ChemAxon Molecular Formula C21H33N3 ChemAxon InChI InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2 ChemAxon InChIKey InChIKey=LFBAUYQQFKFFCF-UHFFFAOYSA-P ChemAxon Polar Surface Area (PSA) 53.81 ChemAxon Refractivity 116.15 ChemAxon Polarizability 41.7 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest basic) 10.23 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5287586 PubChem Substance 46506316 ChemSpider 4449919 PDB A8N BE0000426 Acetylcholinesterase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acetylcholinesterase Lipid transport and metabolism Rapidly hydrolyzes choline released into the synapse ACHE 7q22 Cytoplasmic None 6.24 67797.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:108 GenAtlas ACHE GeneCards ACHE GenBank Gene Database M55040 GenBank Protein Database 177975 UniProtKB P22303 UniProt Accession ACES_HUMAN Acetylcholinesterase precursor AChE EC 3.1.1.7 >Acetylcholinesterase precursor MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPV SAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPN RELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSM NYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASV GMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTEL VACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG VVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPE DPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGY EIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQ YVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKN QFDHYSKQDRCSDL >1845 bp ATGAGGCCCCCGCAGTGTCTGCTGCACACGCCTTCCCTGGCTTCCCCACTCCTTCTCCTC CTCCTCTGGCTCCTGGGTGGAGGAGTGGGGGCTGAGGGCCGGGAGGATGCAGAGCTGCTG GTGACGGTGCGTGGGGGCCGGCTGCGGGGCATTCGCCTGAAGACCCCCGGGGGCCCTGTC TCTGCTTTCCTGGGCATCCCCTTTGCGGAGCCACCCATGGGACCCCGTCGCTTTCTGCCA CCGGAGCCCAAGCAGCCTTGGTCAGGGGTGGTAGACGCTACAACCTTCCAGAGTGTCTGC TACCAATATGTGGACACCCTATACCCAGGTTTTGAGGGCACCGAGATGTGGAACCCCAAC CGTGAGCTGAGCGAGGACTGCCTGTACCTCAACGTGTGGACACCATACCCCCGGCCTACA TCCCCCACCCCTGTCCTCGTCTGGATCTATGGGGGTGGCTTCTACAGTGGGGCCTCCTCC TTGGACGTGTACGATGGCCGCTTCTTGGTACAGGCCGAGAGGACTGTGCTGGTGTCCATG AACTACCGGGTGGGAGCCTTTGGCTTCCTGGCCCTGCCGGGGAGCCGAGAGGCCCCGGGC AATGTGGGTCTCCTGGATCAGAGGCTGGCCCTGCAGTGGGTGCAGGAGAACGTGGCAGCC TTCGGGGGTGACCCGACATCAGTGACGCTGTTTGGGGAGAGCGCGGGAGCCGCCTCGGTG GGCATGCACCTGCTGTCCCCGCCCAGCCGGGGCCTGTTCCACAGGGCCGTGCTGCAGAGC GGTGCCCCCAATGGACCCTGGGCCACGGTGGGCATGGGAGAGGCCCGTCGCAGGGCCACG CAGCTGGCCCACCTTGTGGGCTGTCCTCCAGGCGGCACTGGTGGGAATGACACAGAGCTG GTAGCCTGCCTTCGGACACGACCAGCGCAGGTCCTGGTGAACCACGAATGGCACGTGCTG CCTCAAGAAAGCGTCTTCCGGTTCTCCTTCGTGCCTGTGGTAGATGGAGACTTCCTCAGT GACACCCCAGAGGCCCTCATCAACGCGGGAGACTTCCACGGCCTGCAGGTGCTGGTGGGT GTGGTGAAGGATGAGGGCTCGTATTTTCTGGTTTACGGGGCCCCAGGCTTCAGCAAAGAC AACGAGTCTCTCATCAGCCGGGCCGAGTTCCTGGCCGGGGTGCGGGTCGGGGTTCCCCAG GTAAGTGACCTGGCAGCCGAGGCTGTGGTCCTGCATTACACAGACTGGCTGCATCCCGAG GACCCGGCACGCCTGAGGGAGGCCCTGAGCGATGTGGTGGGCGACCACAATGTCGTGTGC CCCGTGGCCCAGCTGGCTGGGCGACTGGCTGCCCAGGGTGCCCGGGTCTACGCCTACGTC TTTGAACACCGTGCTTCCACGCTCTCCTGGCCCCTGTGGATGGGGGTGCCCCACGGCTAC GAGATCGAGTTCATCTTTGGGATCCCCCTGGACCCCTCTCGAAACTACACGGCAGAGGAG AAAATCTTCGCCCAGCGACTGATGCGATACTGGGCCAACTTTGCCCGCACAGGGGATCCC AATGAGCCCCGAGACCCCAAGGCCCCACAATGGCCCCCGTACACGGCGGGGGCTCAGCAG TACGTTAGTCTGGACCTGCGGCCGCTGGAGGTGCGGCGGGGGCTGCGCGCCCAGGCCTGC GCCTTCTGGAACCGCTTCCTCCCCAAATTGCTCAGCGCCACCGACACGCTCGACGAGGCG GAGCGCCAGTGGAAGGCCGAGTTCCACCGCTGGAGCTCCTACATGGTGCACTGGAAGAAC CAGTTCGACCACTACAGCAAGCAGGATCGCTGCTCAGACCTGTGA PF00135 COesterase function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity function hydrolase activity "
drug:(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid	" experimental This compound belongs to the lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic Acids and Derivatives Organic Compounds Lipids Lineolic Acids and Derivatives Hydroxy Fatty Acids Fatty Alcohols Unsaturated Fatty Acids Secondary Alcohols Polyamines Enolates Carboxylic Acids fatty alcohol secondary alcohol enolate carboxylic acid carboxylic acid derivative polyamine alcohol logP 5.88 ALOGPS logS -5 ALOGPS Water Solubility 3.22e-03 g/l ALOGPS logP 5.19 ChemAxon IUPAC Name (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid ChemAxon Traditional IUPAC Name 9(S)-hode ChemAxon Molecular Weight 296.4449 ChemAxon Monoisotopic Weight 296.23514489 ChemAxon SMILES [H][C@](O)(CCCCCCCC(O)=O)\C=C\C=C/CCCCC ChemAxon Molecular Formula C18H32O3 ChemAxon InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1 ChemAxon InChIKey InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N ChemAxon Polar Surface Area (PSA) 57.53 ChemAxon Refractivity 90.03 ChemAxon Polarizability 36.81 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.68 ChemAxon pKa (strongest basic) -1.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon Ghose Filter true ChemAxon PubChem Compound 5312830 PubChem Substance 99443773 ChemSpider 4472255 PDB 9HO BE0000215 Peroxisome proliferator-activated receptor gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor gamma Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis PPARG 3p25 Nucleus None 5.77 57621.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9236 GenAtlas PPARG GeneCards PPARG GenBank Gene Database U79012 GenBank Protein Database 1711117 IUPHAR 595 Guide to Pharmacology 86 UniProtKB P37231 UniProt Accession PPARG_HUMAN PPAR-gamma >Peroxisome proliferator-activated receptor gamma MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSF DIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKT QLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNC RIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLR ALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQE QSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLAS LMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVII LSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL LQVIKKTETDMSLHPLLQEIYKDLY >1518 bp ATGGGTGAAACTCTGGGAGATTCTCCTATTGACCCAGAAAGCGATTCCTTCACTGATACA CTGTCTGCAAACATATCACAAGAAATGACCATGGTTGACACAGAGATGCCATTCTGGCCC ACCAACTTTGGGATCAGCTCCGTGGATCTCTCCGTAATGGAAGACCACTCCCACTCCTTT GATATCAAGCCCTTCACTACTGTTGACTTCTCCAGCATTTCTACTCCACATTACGAAGAC ATTCCATTCACAAGAACAGATCCAGTGGTTGCAGATTACAAGTATGACCTGAAACTTCAA GAGTACCAAAGTGCAATCAAAGTGGAGCCTGCATCTCCACCTTATTATTCTGAGAAGACT CAGCTCTACAATAAGCCTCATGAAGAGCCTTCCAACTCCCTCATGGCAATTGAATGTCGT GTCTGTGGAGATAAAGCTTCTGGATTTCACTATGGAGTTCATGCTTGTGAAGGATGCAAG GGTTTCTTCCGGAGAACAATCAGATTGAAGCTTATCTATGACAGATGTGATCTTAACTGT CGGATCCACAAAAAAAGTAGAAATAAATGTCAGTACTGTCGGTTTCAGAAATGCCTTGCA GTGGGGATGTCTCATAATGCCATCAGGTTTGGGCGGATGCCACAGGCCGAGAAGGAGAAG CTGTTGGCGGAGATCTCCAGTGATATCGACCAGCTGAATCCAGAGTCCGCTGACCTCCGG GCCCTGGCAAAACATTTGTATGACTCATACATAAAGTCCTTCCCGCTGACCAAAGCAAAG GCGAGGGCGATCTTGACAGGAAAGACAACAGACAAATCACCATTCGTTATCTATGACATG AATTCCTTAATGATGGGAGAAGATAAAATCAAGTTCAAACACATCACCCCCCTGCAGGAG CAGAGCAAAGAGGTGGCCATCCGCATCTTTCAGGGCTGCCAGTTTCGCTCCGTGGAGGCT GTGCAGGAGATCACAGAGTATGCCAAAAGCATTCCTGGTTTTGTAAATCTTGACTTGAAC GACCAAGTAACTCTCCTCAAATATGGAGTCCACGAGATCATTTACACAATGCTGGCCTCC TTGATGAATAAAGATGGGGTTCTCATATCCGAGGGCCAAGGCTTCATGACAAGGGAGTTT CTAAAGAGCCTGCGAAAGCCTTTTGGTGACTTTATGGAGCCCAAGTTTGAGTTTGCTGTG AAGTTCAATGCACTGGAATTAGATGACAGCGACTTGGCAATATTTATTGCTGTCATTATT CTCAGTGGAGACCGCCCAGGTTTGCTGAATGTGAAGCCCATTGAAGACATTCAAGACAAC CTGCTACAAGCCCTGGAGCTCCAGCTGAAGCTGAACCACCCTGAGTCCTCACAGCTGTTT GCCAAGCTGCTCCAGAAAATGACAGACCTCAGACAGATTGTCACGGAACACGTGCAGCTA CTGCAGGTGATCAAGAAGACGGAGACAGACATGAGTCTTCACCCGCTCCTGCAGGAGATC TACAAGGACTTGTACTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Macrolactams Alpha Amino Acids and Derivatives Alkyl Aryl Ethers Benzene and Substituted Derivatives Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Enolates macrolactam alpha-amino acid or derivative alkyl aryl ether benzene secondary carboxylic acid amide carboxamide group polyamine ether carboxylic acid enolate organonitrogen compound logP 1.64 ALOGPS logS -3.2 ALOGPS Water Solubility 2.30e-01 g/l ALOGPS logP 1.76 ChemAxon IUPAC Name (9S,12S)-7,10-dioxo-9-(propan-2-yl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid ChemAxon Traditional IUPAC Name (9S,12S)-9-isopropyl-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid ChemAxon Molecular Weight 362.4201 ChemAxon Monoisotopic Weight 362.184171952 ChemAxon SMILES [H][C@]1(CC2=CC=C(OCCCCC(=O)N[C@@]([H])(C(C)C)C(=O)N1)C=C2)C(O)=O ChemAxon Molecular Formula C19H26N2O5 ChemAxon InChI InChI=1S/C19H26N2O5/c1-12(2)17-18(23)20-15(19(24)25)11-13-6-8-14(9-7-13)26-10-4-3-5-16(22)21-17/h6-9,12,15,17H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 ChemAxon InChIKey InChIKey=RRAAROKJUVKWAF-RDJZCZTQSA-N ChemAxon Polar Surface Area (PSA) 104.73 ChemAxon Refractivity 94.81 ChemAxon Polarizability 37.19 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.79 ChemAxon pKa (strongest basic) -0.14 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10713671 PubChem Substance 99444150 ChemSpider 8889011 PDB DRS BE0000787 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Involved in RNA binding Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Following virus entry, the nuclear localization signal (NLS) of None 9.02 161886.0 HIV-1 GenBank Gene Database K02007 GenBank Protein Database 328661 UniProtKB P03369 UniProt Accession POL_HV1A2 Pr160Gag-Pol >Gag-Pol polyprotein GARASVLSGGELDKWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQIL GQLQPSLQTGSEELRSLYNTVATLYCVHQRIDVKDTKEALEKIEEEQNKSKKKAQQAAAA AGTGNSSQVSQNYPIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGA TPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGT TSTLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDR FYKTLRAEQASQDVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHK ARVLAEAMSQVTNPANIMMQRGNFRNQRKTVKCFNCGKEGHIAKNCRAPRKKGCWRCGRE GHQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTRRELQVWGGENNSLSEAGAD RQGTVSFNFPQITLWQRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIG GFIKVRQYDQIPVEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKL KPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWR KLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDKDFRKYTAFTI PSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSD LEIGQHRTKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIMLPEKDSW TVNDIQKLVGKLNWASQIYAGIKVKQLCKLLRGTKALTEVIPLTEEAELELAENREILKE PVHEVYYDPSKDLVAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAV QKVSTESIVIWGKIPKFKLPIQKETWEAWWMEYWQATWIPEWEFVNTPPLVKLWYQLEKE PIVGAETFYVDGAANRETKLGKAGYVTDRGRQKVVSIADTTNQKTELQAIHLALQDSGLE VNIVTDSQYALGIIQAQPDKSESELVSQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV SAGIRKVLFLNGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHG QVDCSPGIWQLDCTHLEGKIILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKT IHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVVESMNNELKKIIGQVRDQAEHL KTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDNKD PLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED >3012 bp TTTTTTAGGGAAGATCTGGCCTTCCTACAAGGGAAGGCCAGGGAATTTTCTTCAGAGCAG ACCAGAGCCAACAGCCCCACCAGAAGAGAGCTTCAGGTTTGGGGAGGAGAAAACAACTCC CTCTCAGAAGCAGGAGCCGATAGACAAGGAACTGTATCCTTTAACTTCCCTCAGATCACT CTTTGGCAACGACCCCTCGTCACAATAAGGATAGGGGGGCAACTAAAGGAAGCTCTATTA GATACAGGAGCAGATGATACAGTATTAGAAGAAATGAATTTGCCAGGAAAATGGAAACCA AAAATGATAGGGGGAATTGGAGGTTTTATCAAAGTAAGACAGTACGATCAGATACCTGTA GAAATCTGTGGACATAAAGCTATAGGTACAGTATTAGTAGGACCTACACCTGTCAACATA ATTGGAAGAAATCTGTTGACTCAGATTGGTTGTACTTTAAATTTCCCCATTAGTCCTATT GAAACTGTACCAGTAAAATTAAAGCCAGGAATGGATGGCCCAAAAGTTAAGCAATGGCCA TTGACAGAAGAAAAAATAAAAGCATTAGTAGAGATATGTACAGAAATGGAAAAGGAAGGG AAAATTTCAAAAATTGGGCCTGAAAATCCATACAATACTCCAGTATTTGCTATAAAGAAA AAAGACAGTACTAAATGGAGAAAACTAGTAGATTTCAGAGAACTTAATAAAAGAACTCAA GACTTCTGGGAAGTTCAGTTAGGAATACCACACCCCGCAGGGTTAAAAAAGAAAAAATCA GTAACAGTATTGGATGTGGGTGATGCATACTTTTCAGTTCCCTTAGATAAAGACTTTAGA AAGTATACTGCATTTACCATACCTAGTATAAACAATGAGACACCAGGGATTAGATATCAG TACAATGTGCTGCCACAGGGATGGAAAGGATCACCAGCAATATTCCAAAGTAGCATGACA AAAATCTTAGAGCCTTTTAGAAAACAGAATCCAGACATAGTTATCTATCAATACATGGAT GATTTGTATGTAGGATCTGACTTAGAAATAGGGCAGCATAGAACAAAAATAGAGGAACTG AGACAGCATCTGTTGAGGTGGGGATTTACCACACCAGACAAAAAACATCAGAAAGAACCT CCATTCCTTTGGATGGGTTATGAACTCCATCCTGATAAATGGACAGTACAGCCTATAATG CTGCCAGAAAAAGACAGCTGGACTGTCAATGACATACAGAAGTTAGTGGGAAAATTGAAT TGGGCAAGTCAGATTTATGCAGGGATTAAAGTAAAGCAGTTATGTAAACTCCTTAGAGGA ACCAAAGCACTAACAGAAGTAATACCACTAACAGAAGAAGCAGAGCTAGAACTGGCAGAA AACAGGGAGATTCTAAAAGAACCAGTACATGAAGTATATTATGACCCATCAAAAGACTTA GTAGCAGAAATACAGAAGCAGGGGCAAGGCCAATGGACATATCAAATTTATCAAGAGCCA TTTAAAAATCTGAAAACAGGAAAGTATGCAAGGATGAGGGGTGCCCACACTAATGATGTA AAACAGTTAACAGAGGCAGTGCAAAAAGTATCCACAGAAAGCATAGTAATATGGGGAAAG ATTCCTAAATTTAAACTACCCATACAAAAGGAAACATGGGAAGCATGGTGGATGGAGTAT TGGCAAGCTACCTGGATTCCTGAGTGGGAGTTTGTCAATACCCCTCCCTTAGTGAAATTA TGGTACCAGTTAGAGAAAGAACCCATAGTAGGAGCAGAAACTTTCTATGTAGATGGGGCA GCTAATAGGGAGACTAAATTAGGAAAAGCAGGATATGTTACTGACAGAGGAAGACAAAAA GTTGTCTCCATAGCTGACACAACAAATCAGAAGACTGAATTACAAGCAATTCATCTAGCT TTGCAGGATTCGGGATTAGAAGTAAACATAGTAACAGACTCACAATATGCATTAGGAATC ATTCAAGCACAACCAGATAAGAGTGAATCAGAGTTAGTCAGTCAAATAATAGAGCAGTTA ATAAAAAAGGAAAAGGTCTACCTGGCATGGGTACCAGCACACAAAGGAATTGGAGGAAAT GAACAAGTAGATAAATTAGTCAGTGCTGGAATCAGGAAAGTACTATTTTTGAATGGAATA GATAAGGCCCAAGAAGAACATGAGAAATATCACAGTAATTGGAGAGCAATGGCTAGTGAT TTTAACCTGCCACCTGTAGTAGCAAAAGAAATAGTAGCCAGCTGTGATAAATGTCAGCTA AAAGGAGAAGCCATGCATGGACAAGTAGACTGTAGTCCAGGAATATGGCAACTAGATTGT ACACATCTAGAAGGAAAAATTATCCTGGTAGCAGTTCATGTAGCCAGTGGATATATAGAA GCAGAAGTTATTCCAGCAGAGACAGGGCAGGAAACAGCATATTTTCTCTTAAAATTAGCA GGAAGATGGCCAGTAAAAACAATACATACAGACAATGGCAGCAATTTCACCAGTACTACG GTTAAGGCCGCCTGTTGGTGGGCAGGGATCAAGCAGGAATTTGGCATTCCCTACAATCCC CAAAGTCAAGGAGTAGTAGAATCTATGAATAATGAATTAAAGAAAATTATAGGACAGGTA AGAGATCAGGCTGAACACCTTAAGACAGCAGTACAAATGGCAGTATTCATCCACAATTTT AAAAGAAAAGGGGGGATTGGGGGATACAGTGCAGGGGAAAGAATAGTAGACATAATAGCA ACAGACATACAAACTAAAGAACTACAAAAGCAAATTACAAAAATTCAAAATTTTCGGGTT TATTACAGGGACAACAAAGATCCCCTTTGGAAAGGACCAGCAAAGCTTCTCTGGAAAGGT GAAGGGGCAGTAGTAATACAAGATAATAGTGACATAAAAGTAGTGCCAAGAAGAAAAGCA AAAATCATTAGGGATTATGGAAAACAGATGGCAGGTGATGATTGTGTGGCAAGTAGACAG GATGAGGATTAG PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication "
drug:(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid	" experimental This compound belongs to the lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic Acids and Derivatives Organic Compounds Lipids Lineolic Acids and Derivatives Hydroxy Fatty Acids Fatty Alcohols Unsaturated Fatty Acids Secondary Alcohols Polyamines Enolates Carboxylic Acids fatty alcohol secondary alcohol enolate carboxylic acid carboxylic acid derivative polyamine alcohol logP 5.88 ALOGPS logS -5 ALOGPS Water Solubility 2.98e-03 g/l ALOGPS logP 5.19 ChemAxon IUPAC Name (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid ChemAxon Traditional IUPAC Name 13-hode ChemAxon Molecular Weight 296.4449 ChemAxon Monoisotopic Weight 296.23514489 ChemAxon SMILES [H][C@](O)(CCCCC)\C=C\C=C/CCCCCCCC(O)=O ChemAxon Molecular Formula C18H32O3 ChemAxon InChI InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1 ChemAxon InChIKey InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N ChemAxon Polar Surface Area (PSA) 57.53 ChemAxon Refractivity 90.03 ChemAxon Polarizability 36.54 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.99 ChemAxon pKa (strongest basic) -1.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon Ghose Filter true ChemAxon PubChem Compound 6443013 PubChem Substance 99443397 ChemSpider 4947055 PDB 243 BE0000215 Peroxisome proliferator-activated receptor gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor gamma Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis PPARG 3p25 Nucleus None 5.77 57621.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9236 GenAtlas PPARG GeneCards PPARG GenBank Gene Database U79012 GenBank Protein Database 1711117 IUPHAR 595 Guide to Pharmacology 86 UniProtKB P37231 UniProt Accession PPARG_HUMAN PPAR-gamma >Peroxisome proliferator-activated receptor gamma MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSF DIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKT QLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNC RIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLR ALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQE QSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLAS LMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVII LSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL LQVIKKTETDMSLHPLLQEIYKDLY >1518 bp ATGGGTGAAACTCTGGGAGATTCTCCTATTGACCCAGAAAGCGATTCCTTCACTGATACA CTGTCTGCAAACATATCACAAGAAATGACCATGGTTGACACAGAGATGCCATTCTGGCCC ACCAACTTTGGGATCAGCTCCGTGGATCTCTCCGTAATGGAAGACCACTCCCACTCCTTT GATATCAAGCCCTTCACTACTGTTGACTTCTCCAGCATTTCTACTCCACATTACGAAGAC ATTCCATTCACAAGAACAGATCCAGTGGTTGCAGATTACAAGTATGACCTGAAACTTCAA GAGTACCAAAGTGCAATCAAAGTGGAGCCTGCATCTCCACCTTATTATTCTGAGAAGACT CAGCTCTACAATAAGCCTCATGAAGAGCCTTCCAACTCCCTCATGGCAATTGAATGTCGT GTCTGTGGAGATAAAGCTTCTGGATTTCACTATGGAGTTCATGCTTGTGAAGGATGCAAG GGTTTCTTCCGGAGAACAATCAGATTGAAGCTTATCTATGACAGATGTGATCTTAACTGT CGGATCCACAAAAAAAGTAGAAATAAATGTCAGTACTGTCGGTTTCAGAAATGCCTTGCA GTGGGGATGTCTCATAATGCCATCAGGTTTGGGCGGATGCCACAGGCCGAGAAGGAGAAG CTGTTGGCGGAGATCTCCAGTGATATCGACCAGCTGAATCCAGAGTCCGCTGACCTCCGG GCCCTGGCAAAACATTTGTATGACTCATACATAAAGTCCTTCCCGCTGACCAAAGCAAAG GCGAGGGCGATCTTGACAGGAAAGACAACAGACAAATCACCATTCGTTATCTATGACATG AATTCCTTAATGATGGGAGAAGATAAAATCAAGTTCAAACACATCACCCCCCTGCAGGAG CAGAGCAAAGAGGTGGCCATCCGCATCTTTCAGGGCTGCCAGTTTCGCTCCGTGGAGGCT GTGCAGGAGATCACAGAGTATGCCAAAAGCATTCCTGGTTTTGTAAATCTTGACTTGAAC GACCAAGTAACTCTCCTCAAATATGGAGTCCACGAGATCATTTACACAATGCTGGCCTCC TTGATGAATAAAGATGGGGTTCTCATATCCGAGGGCCAAGGCTTCATGACAAGGGAGTTT CTAAAGAGCCTGCGAAAGCCTTTTGGTGACTTTATGGAGCCCAAGTTTGAGTTTGCTGTG AAGTTCAATGCACTGGAATTAGATGACAGCGACTTGGCAATATTTATTGCTGTCATTATT CTCAGTGGAGACCGCCCAGGTTTGCTGAATGTGAAGCCCATTGAAGACATTCAAGACAAC CTGCTACAAGCCCTGGAGCTCCAGCTGAAGCTGAACCACCCTGAGTCCTCACAGCTGTTT GCCAAGCTGCTCCAGAAAATGACAGACCTCAGACAGATTGTCACGGAACACGTGCAGCTA CTGCAGGTGATCAAGAAGACGGAGACAGACATGAGTCTTCACCCGCTCCTGCAGGAGATC TACAAGGACTTGTACTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one	" experimental This compound belongs to the fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Fluorenes Organic Compounds Benzenoids Fluorenes Indanes Phenols and Derivatives Ketones Polyamines Enols Organobromides indane phenol derivative benzene ketone polyamine enol organohalogen organobromide carbonyl group logP 5.1 ALOGPS logS -4.7 ALOGPS Water Solubility 7.06e-03 g/l ALOGPS logP 4.78 ChemAxon IUPAC Name (9aS)-4-bromo-9a-butyl-7-hydroxy-2,3,9,9a-tetrahydro-1H-fluoren-3-one ChemAxon Traditional IUPAC Name (9aS)-4-bromo-9a-butyl-7-hydroxy-2,9-dihydro-1H-fluoren-3-one ChemAxon Molecular Weight 335.236 ChemAxon Monoisotopic Weight 334.056842499 ChemAxon SMILES CCCC[C@]12CC3=CC(O)=CC=C3C1=C(Br)C(=O)CC2 ChemAxon Molecular Formula C17H19BrO2 ChemAxon InChI InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1 ChemAxon InChIKey InChIKey=FTEBGBCQCYMDPH-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 37.3 ChemAxon Refractivity 84.77 ChemAxon Polarizability 32.77 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 8.93 ChemAxon pKa (strongest basic) -6.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11987846 PubChem Substance 99444228 ChemSpider 10160319 PDB FBR BE0000792 Estrogen receptor beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor beta Involved in transcription factor activity Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner. Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA- binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual ESR2 14q23.2 Nucleus None 8.55 59217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3468 GenAtlas ESR2 GeneCards ESR2 GenBank Gene Database AB006590 GenBank Protein Database 2911152 IUPHAR 621 Guide to Pharmacology 107 UniProtKB Q92731 UniProt Accession ESR2_HUMAN ER-beta >Estrogen receptor beta MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPS NVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVN RETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGH NDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLH CAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTK LADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDA DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMK CKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ >1593 bp ATGGATATAAAAAACTCACCATCTAGCCTTAATTCTCCTTCCTCCTACAACTGCAGTCAA TCCATCTTACCCCTGGAGCACGGCTCCATATACATACCTTCCTCCTATGTAGACAGCCAC CATGAATATCCAGCCATGACATTCTATAGCCCTGCTGTGATGAATTACAGCATTCCCAGC AATGTCACTAACTTGGAAGGTGGGCCTGGTCGGCAGACCACAAGCCCAAATGTGTTGTGG CCAACACCTGGGCACCTTTCTCCTTTAGTGGTCCATCGCCAGTTATCACATCTGTATGCG GAACCTCAAAAGAGTCCCTGGTGTGAAGCAAGATCGCTAGAACACACCTTACCTGTAAAC AGAGAGACACTGAAAAGGAAGGTTAGTGGGAACCGTTGCGCCAGCCCTGTTACTGGTCCA GGTTCAAAGAGGGATGCTCACTTCTGCGCTGTCTGCAGCGATTACGCATCGGGATATCAC TATGGAGTCTGGTCGTGTGAAGGATGTAAGGCCTTTTTTAAAAGAAGCATTCAAGGACAT AATGATTATATTTGTCCAGCTACAAATCAGTGTACAATCGATAAAAACCGGCGCAAGAGC TGCCAGGCCTGCCGACTTCGGAAGTGTTACGAAGTGGGAATGGTGAAGTGTGGCTCCCGG AGAGAGAGATGTGGGTACCGCCTTGTGCGGAGACAGAGAAGTGCCGACGAGCAGCTGCAC TGTGCCGGCAAGGCCAAGAGAAGTGGCGGCCACGCGCCCCGAGTGCGGGAGCTGCTGCTG GACGCCCTGAGCCCCGAGCAGCTAGTGCTCACCCTCCTGGAGGCTGAGCCGCCCCATGTG CTGATCAGCCGCCCCAGTGCGCCCTTCACCGAGGCCTCCATGATGATGTCCCTGACCAAG TTGGCCGACAAGGAGTTGGTACACATGATCAGCTGGGCCAAGAAGATTCCCGGCTTTGTG GAGCTCAGCCTGTTCGACCAAGTGCGGCTCTTGGAGAGCTGTTGGATGGAGGTGTTAATG ATGGGGCTGATGTGGCGCTCAATTGACCACCCCGGCAAGCTCATCTTTGCTCCAGATCTT GTTCTGGACAGGGATGAGGGGAAATGCGTAGAAGGAATTCTGGAAATCTTTGACATGCTC CTGGCAACTACTTCAAGGTTTCGAGAGTTAAAACTCCAACACAAAGAATATCTCTGTGTC AAGGCCATGATCCTGCTCAATTCCAGTATGTACCCTCTGGTCACAGCGACCCAGGATGCT GACAGCAGCCGGAAGCTGGCTCACTTGCTGAACGCCGTGACCGATGCTTTGGTTTGGGTG ATTGCCAAGAGCGGCATCTCCTCCCAGCAGCAATCCATGCGCCTGGCTAACCTCCTGATG CTCCTGTCCCACGTCAGGCATGCGAGTAACAAGGGCATGGAACATCTGCTCAACATGAAG TGCAAAAATGTGGTCCCAGTGTATGACCTGCTGCTGGAGATGCTGAATGCCCACGTGCTT CGCGGGTGCAAGTCCTCCATCACGGGGTCCGAGTGCAGCCCGGCAGAGGACAGTAAAAGC AAAGAGGGCTCCCAGAACCCACAGTCTCAGTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:(9r,10r)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Hydrophenanthrenes N-acyl-alpha Amino Acids Alpha Amino Acid Amides Naphthalenes Amino Fatty Acids Dicarboxylic Acids and Derivatives Benzene and Substituted Derivatives Secondary Alcohols Secondary Carboxylic Acid Amides Polyols Thioethers Carboxylic Acids Enolates Polyamines Monoalkylamines hydrophenanthrene phenanthrene n-acyl-alpha amino acid or derivative n-acyl-alpha-amino acid alpha-amino acid amide alpha-amino acid or derivative naphthalene dicarboxylic acid derivative benzene carboxamide group polyol secondary carboxylic acid amide secondary alcohol thioether polyamine carboxylic acid enolate primary aliphatic amine primary amine alcohol amine organonitrogen compound logP -1.3 ALOGPS logS -4.2 ALOGPS Water Solubility 3.10e-02 g/l ALOGPS logP -2.2 ChemAxon IUPAC Name (2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid ChemAxon Molecular Weight 501.552 ChemAxon Monoisotopic Weight 501.156970923 ChemAxon SMILES N[C@@H](CCC(=O)N[C@H](CS[C@H]1[C@H](O)C2=CC=CC=C2C2=CC=CC=C12)C(=O)NCC(O)=O)C(O)=O ChemAxon Molecular Formula C24H27N3O7S ChemAxon InChI InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18+,21+,22+/m0/s1 ChemAxon InChIKey InChIKey=JNNIZILNBMPOAC-XHIHJMKYSA-N ChemAxon Polar Surface Area (PSA) 179.05 ChemAxon Refractivity 127.88 ChemAxon Polarizability 49.61 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 1.8 ChemAxon pKa (strongest basic) 9.31 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936232 PubChem Substance 46504778 ChemSpider 3819077 PDB GPR BE0000814 Glutathione S-transferase P Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glutathione S-transferase P Involved in glutathione transferase activity Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles GSTP1 11q13 None 5.3 23225.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4638 GenAtlas GSTP1 GeneCards GSTP1 GenBank Gene Database M24485 GenBank Protein Database 31946 UniProtKB P09211 UniProt Accession GSTP1_HUMAN EC 2.5.1.18 GST class-pi GSTP1-1 >Glutathione S-transferase P PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDL TLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVK ALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYV GRLSARPKLKAFLASPEYVNLPINGNGKQ >633 bp ATGCCGCCCTACACCGTGGTCTATTTCCCAGTTCGAGGCCGCTGCGCGGCCCTGCGCATG CTGCTGGCAGATCAGGGCCAGAGCTGGAAGGAGGAGGTGGTGACCGTGGAGACGTGGCAG GAGGGCTCACTCAAAGCCTCCTGCCTATACGGGCAGCTCCCCAAGTTCCAGGACGGAGAC CTCACCCTGTACCAGTCCAATACCATCCTGCGTCACCTGGGCCGCACCCTTGGGCTCTAT GGGAAGGACCAGCAGGAGGCAGCCCTGGTGGACATGGTGAATGACGGCGTGGAGGACCTC CGCTGCAAATACATCTCCCTCATCTACACCAACTATGAGGCGGGCAAGGATGACTATGTG AAGGCACTGCCCGGGCAACTGAAGCCTTTTGAGACCCTGCTGTCCCAGAACCAGGGAGGC AAGACCTTCATTGTGGGAGACCAGATCTCCTTCGCTGACTACAACCTGCTGGACTTGCTG CTGATCCATGAGGTCCTAGCCCCTGGCTGCCTGGATGCGTTCCCCCTGCTCTCAGCATAT GTGGGGCGCCTCAGCGCCCGGCCCAAGCTCAAGGCCTTCCTGGCCTCCCCTGAGTACGTG AACCTCCCCATCAATGGCAACGGGAAACAGTGA PF00043 GST_C PF02798 GST_N function glutathione transferase activity function catalytic activity function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups process physiological process process metabolism BE0000807 Glutathione S-transferase Mu 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutathione S-transferase Mu 1 Involved in glutathione transferase activity Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles GSTM1 1p13.3 Cytoplasm None 6.67 25581.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4632 GenAtlas GSTM1 GeneCards GSTM1 GenBank Gene Database X08020 GenBank Protein Database 31924 UniProtKB P09488 UniProt Accession GSTM1_HUMAN EC 2.5.1.18 GST class-mu 1 GSTM1-1 GSTM1a-1a GSTM1b-1b GTH4 HB subunit 4 >Glutathione S-transferase Mu 1 PMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLP YLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFE KLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNL KDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNK >657 bp ATGCCCATGATACTGGGGTACTGGGACATCCGCGGGCTGGCCCACGCCATCCGCCTGCTC CTGGAATACACAGACTCAAGCTATGAGGAAAAGAAGTACACGATGGGGGACGCTCCTGAT TATGACAGAAGCCAGTGGCTGAATGAAAAATTCAAGCTGGGCCTGGACTTTCCCAATCTG CCCTACTTGATTGATGGGGCTCACAAGATCACCCAGAGCAACGCCATCTTGTGCTACATT GCCCGCAAGCACAACCTGTGTGGGGAGACAGAAGAGGAGAAGATTCGTGTGGACATTTTG GAGAACCAGACCATGGACAACCATATGCAGCTGGGCATGATCTGCTACAATCCAGAATTT GAGAAACTGAAGCCAAAGTACTTGGAGGAACTCCCTGAAAAGCTAAAGCTCTACTCAGAG TTTCTGGGGAAGCGGCCATGGTTTGCAGGAAACAAGATCACTTTTGTAGATTTTCTCGTC TATGATGTCCTTGACCTCCACCGTATATTTGAGCCCAAGTGCTTGGACGCCTTCCCAAAT CTGAAGGACTTCATCTCCCGCTTTGAGGGCTTGGAGAAGATCTCTGCCTACATGAAGTCC AGCCGCTTCCTCCCAAGACCTGTGTTCTCAAAGATGGCTGTCTGGGGCAACAAGTAG PF00043 GST_C PF02798 GST_N function catalytic activity function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function glutathione transferase activity process physiological process process metabolism "
drug:(9s,10s)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Hydrophenanthrenes N-acyl-alpha Amino Acids Alpha Amino Acid Amides Naphthalenes Amino Fatty Acids Dicarboxylic Acids and Derivatives Benzene and Substituted Derivatives Secondary Alcohols Secondary Carboxylic Acid Amides Polyols Thioethers Carboxylic Acids Enolates Polyamines Monoalkylamines hydrophenanthrene phenanthrene n-acyl-alpha amino acid or derivative n-acyl-alpha-amino acid alpha-amino acid amide alpha-amino acid or derivative naphthalene dicarboxylic acid derivative benzene carboxamide group polyol secondary carboxylic acid amide secondary alcohol thioether polyamine carboxylic acid enolate primary aliphatic amine primary amine alcohol amine organonitrogen compound logP -2.2 ChemAxon IUPAC Name (2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid ChemAxon Molecular Weight 501.552 ChemAxon Monoisotopic Weight 501.156970923 ChemAxon SMILES N[C@@H](CCC(=O)N[C@H](CS[C@H]1[C@H](O)C2=CC=CC=C2C2=CC=CC=C12)C(=O)NCC(O)=O)C(O)=O ChemAxon Molecular Formula C24H27N3O7S ChemAxon InChI InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18+,21+,22+/m0/s1 ChemAxon InChIKey InChIKey=JNNIZILNBMPOAC-XHIHJMKYSA-N ChemAxon Polar Surface Area (PSA) 179.05 ChemAxon Refractivity 127.88 ChemAxon Polarizability 49.61 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 1.8 ChemAxon pKa (strongest basic) 9.31 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936232 PubChem Substance 46506704 PDB GPS BE0000807 Glutathione S-transferase Mu 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutathione S-transferase Mu 1 Involved in glutathione transferase activity Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles GSTM1 1p13.3 Cytoplasm None 6.67 25581.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4632 GenAtlas GSTM1 GeneCards GSTM1 GenBank Gene Database X08020 GenBank Protein Database 31924 UniProtKB P09488 UniProt Accession GSTM1_HUMAN EC 2.5.1.18 GST class-mu 1 GSTM1-1 GSTM1a-1a GSTM1b-1b GTH4 HB subunit 4 >Glutathione S-transferase Mu 1 PMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLP YLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFE KLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNL KDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNK >657 bp ATGCCCATGATACTGGGGTACTGGGACATCCGCGGGCTGGCCCACGCCATCCGCCTGCTC CTGGAATACACAGACTCAAGCTATGAGGAAAAGAAGTACACGATGGGGGACGCTCCTGAT TATGACAGAAGCCAGTGGCTGAATGAAAAATTCAAGCTGGGCCTGGACTTTCCCAATCTG CCCTACTTGATTGATGGGGCTCACAAGATCACCCAGAGCAACGCCATCTTGTGCTACATT GCCCGCAAGCACAACCTGTGTGGGGAGACAGAAGAGGAGAAGATTCGTGTGGACATTTTG GAGAACCAGACCATGGACAACCATATGCAGCTGGGCATGATCTGCTACAATCCAGAATTT GAGAAACTGAAGCCAAAGTACTTGGAGGAACTCCCTGAAAAGCTAAAGCTCTACTCAGAG TTTCTGGGGAAGCGGCCATGGTTTGCAGGAAACAAGATCACTTTTGTAGATTTTCTCGTC TATGATGTCCTTGACCTCCACCGTATATTTGAGCCCAAGTGCTTGGACGCCTTCCCAAAT CTGAAGGACTTCATCTCCCGCTTTGAGGGCTTGGAGAAGATCTCTGCCTACATGAAGTCC AGCCGCTTCCTCCCAAGACCTGTGTTCTCAAAGATGGCTGTCTGGGGCAACAAGTAG PF00043 GST_C PF02798 GST_N function glutathione transferase activity function catalytic activity function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups process physiological process process metabolism "
drug:(Aminooxy)Acetic Acid	"A compound that inhibits aminobutyrate aminotransferase activity in vivo, thereby raising the level of gamma-aminobutyric acid in tissues. [PubChem]"
drug:(C8-R)-Hydantocidin 5'-Phosphate	" experimental This compound belongs to the pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Pentose Phosphates Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Monosaccharides Hydantoins Alpha Amino Acids and Derivatives Ureides Organophosphate Esters N-substituted Carboxylic Acid Imides Organic Phosphoric Acids Tetrahydrofurans Tertiary Carboxylic Acid Amides Oxolanes Secondary Alcohols Tertiary Amines 1,2-Diols Ethers Carboxylic Acids Polyamines Enolates hydantoin alpha-amino acid or derivative ureide imidazolidinedione organic phosphate phosphoric acid ester imidazolidinone carboxylic acid imide, n-substituted tetrahydrofuran oxolane tertiary carboxylic acid amide imidazolidine carboxamide group secondary alcohol 1,2-diol tertiary amine carboxylic acid derivative enolate polyamine carboxylic acid ether alcohol organonitrogen compound amine [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO-BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMETHYL] PHOSPHATE logP -2.2 ALOGPS logS -1.7 ALOGPS Water Solubility 1.00e+01 g/l ALOGPS logP -3.7 ChemAxon IUPAC Name (2S)-5-[(5R,7S,8R,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid ChemAxon Traditional IUPAC Name (2S)-5-[(5R,7S,8R,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid ChemAxon Molecular Weight 459.2998 ChemAxon Monoisotopic Weight 459.089024317 ChemAxon SMILES OCN(O)[C@@H](CCCN1C(=O)N[C@]2(O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)C1=O)C(O)=O ChemAxon Molecular Formula C13H22N3O13P ChemAxon InChI InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7-,8-,9+,13+/m0/s1 ChemAxon InChIKey InChIKey=MAXSFYCTFIBEAR-MHHWUYOGSA-N ChemAxon Polar Surface Area (PSA) 246.86 ChemAxon Refractivity 89.7 ChemAxon Polarizability 39.11 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 13 ChemAxon H Bond Donor Count 8 ChemAxon pKa (strongest acidic) 1.22 ChemAxon pKa (strongest basic) -2.8 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936448 PubChem Substance 46506271 ChemSpider 2588957 PDB RPD BE0001441 Adenylosuccinate synthetase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Adenylosuccinate synthetase Nucleotide transport and metabolism Plays an important role in the de novo pathway of purine nucleotide biosynthesis purA Cytoplasm None 5.13 47346.0 Escherichia coli (strain K12) GenBank Gene Database J04199 GenBank Protein Database 147406 UniProtKB P0A7D4 UniProt Accession PURA_ECOLI AdSS AMPSase EC 6.3.4.4 IMP--aspartate ligase >Adenylosuccinate synthetase MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGI LRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREK ARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAE AVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVT SSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGA TTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTP LAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDR TETMILRDPFDA >1299 bp ATGGGTAACAACGTCGTCGTACTGGGCACCCAATGGGGTGACGAAGGTAAAGGTAAGATC GTCGATCTTCTGACTGAACGGGCTAAATATGTTGTACGCTACCAGGGCGGTCACAACGCA GGCCATACTCTCGTAATCAACGGTGAAAAAACCGTTCTCCATCTTATTCCATCAGGTATT CTCCGCGAGAATGTAACCAGCATCATCGGTAACGGTGTTGTGCTGTCTCCGGCCGCGCTG ATGAAAGAGATGAAAGAACTGGAAGACCGTGGCATCCCCGTTCGTGAGCGTCTGCTGCTG TCTGAAGCATGTCCGCTGATCCTTGATTATCACGTTGCGCTGGATAACGCGCGTGAGAAA GCGCGTGGCGCGAAAGCGATCGGCACCACCGGTCGTGGTATCGGGCCTGCTTATGAAGAT AAAGTAGCACGTCGCGGTCTGCGTGTTGGCGACCTTTTCGACAAAGAAACCTTCGCTGAA AAACTGAAAGAAGTGATGGAATATCACAACTTCCAGTTGGTTAACTACTACAAAGCTGAA GCGGTTGATTACCAGAAAGTTCTGGATGATACGATGGCTGTTGCCGACATCCTGACTTCT ATGGTGGTTGACGTTTCTGACCTGCTCGACCAGGCGCGTCAGCGTGGCGATTTCGTCATG TTTGAAGGTGCGCAGGGTACGCTGCTGGATATCGACCACGGTACTTATCCGTACGTAACT TCTTCCAACACCACTGCTGGTGGCGTGGCGACCGGTTCCGGCCTGGGCCCGCGTTATGTT GATTACGTTCTGGGTATCCTCAAAGCTTACTCCACTCGTGTAGGTGCAGGTCCGTTCCCG ACCGAACTGTTTGATGAAACTGGCGAGTTCCTCTGCAAGCAGGGTAACGAATTCGGCGCA ACTACGGGGCGTCGTCGTCGTACCGGCTGGCTGGACACCGTTGCCGTTCGTCGTGCGGTA CAGCTGAACTCCCTGTCTGGCTTCTGCCTGACTAAACTGGACGTTCTGGATGGCCTGAAA GAGGTTAAACTCTGCGTGGCTTACCGTATGCCGGATGGTCGCGAAGTGACTACCACTCCG CTGGCAGCTGACGACTGGAAAGGTGTAGAGCCGATTTACGAAACCATGCCGGGCTGGTCT GAATCCACCTTCGGCGTGAAAGATCGTAGCGGCCTGCCGCAGGCGGCGCTGAACTATATC AAGCGTATTGAAGAGCTGACTGGTGTGCCGATCGATATCATCTCTACCGATCCGGATCGT ACTGAAACCATGATTCTGCGCGACCCGTTCGACGCGTAA PF00709 Adenylsucc_synt function nucleotide binding function purine nucleotide binding function guanyl nucleotide binding function GTP binding function binding function ligase activity function ligase activity, forming carbon-nitrogen bonds function catalytic activity function adenylosuccinate synthase activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process purine nucleotide metabolism process metabolism process purine nucleotide biosynthesis process cellular metabolism "
drug:(C8-S)-Hydantocidin 5'-Phosphate	" experimental This compound belongs to the pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Pentose Phosphates Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Monosaccharides Hydantoins Alpha Amino Acids and Derivatives Ureides Organophosphate Esters N-substituted Carboxylic Acid Imides Organic Phosphoric Acids Tetrahydrofurans Tertiary Carboxylic Acid Amides Oxolanes Secondary Alcohols Tertiary Amines 1,2-Diols Ethers Carboxylic Acids Polyamines Enolates hydantoin alpha-amino acid or derivative ureide imidazolidinedione organic phosphate phosphoric acid ester imidazolidinone carboxylic acid imide, n-substituted tetrahydrofuran oxolane tertiary carboxylic acid amide imidazolidine carboxamide group secondary alcohol 1,2-diol tertiary amine carboxylic acid derivative enolate polyamine carboxylic acid ether alcohol organonitrogen compound amine [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO-BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMETHYL] PHOSPHATE logP -2.2 ALOGPS logS -1.7 ALOGPS Water Solubility 1.00e+01 g/l ALOGPS logP -3.7 ChemAxon IUPAC Name (2S)-5-[(5R,7S,8R,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid ChemAxon Traditional IUPAC Name (2S)-5-[(5R,7S,8R,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid ChemAxon Molecular Weight 459.2998 ChemAxon Monoisotopic Weight 459.089024317 ChemAxon SMILES OCN(O)[C@@H](CCCN1C(=O)N[C@]2(O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)C1=O)C(O)=O ChemAxon Molecular Formula C13H22N3O13P ChemAxon InChI InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7-,8-,9+,13+/m0/s1 ChemAxon InChIKey InChIKey=MAXSFYCTFIBEAR-MHHWUYOGSA-N ChemAxon Polar Surface Area (PSA) 246.86 ChemAxon Refractivity 89.7 ChemAxon Polarizability 39.11 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 13 ChemAxon H Bond Donor Count 8 ChemAxon pKa (strongest acidic) 1.22 ChemAxon pKa (strongest basic) -2.8 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936448 PubChem Substance 46508804 PDB RPL BE0001441 Adenylosuccinate synthetase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Adenylosuccinate synthetase Nucleotide transport and metabolism Plays an important role in the de novo pathway of purine nucleotide biosynthesis purA Cytoplasm None 5.13 47346.0 Escherichia coli (strain K12) GenBank Gene Database J04199 GenBank Protein Database 147406 UniProtKB P0A7D4 UniProt Accession PURA_ECOLI AdSS AMPSase EC 6.3.4.4 IMP--aspartate ligase >Adenylosuccinate synthetase MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGI LRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREK ARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAE AVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVT SSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGA TTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTP LAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDR TETMILRDPFDA >1299 bp ATGGGTAACAACGTCGTCGTACTGGGCACCCAATGGGGTGACGAAGGTAAAGGTAAGATC GTCGATCTTCTGACTGAACGGGCTAAATATGTTGTACGCTACCAGGGCGGTCACAACGCA GGCCATACTCTCGTAATCAACGGTGAAAAAACCGTTCTCCATCTTATTCCATCAGGTATT CTCCGCGAGAATGTAACCAGCATCATCGGTAACGGTGTTGTGCTGTCTCCGGCCGCGCTG ATGAAAGAGATGAAAGAACTGGAAGACCGTGGCATCCCCGTTCGTGAGCGTCTGCTGCTG TCTGAAGCATGTCCGCTGATCCTTGATTATCACGTTGCGCTGGATAACGCGCGTGAGAAA GCGCGTGGCGCGAAAGCGATCGGCACCACCGGTCGTGGTATCGGGCCTGCTTATGAAGAT AAAGTAGCACGTCGCGGTCTGCGTGTTGGCGACCTTTTCGACAAAGAAACCTTCGCTGAA AAACTGAAAGAAGTGATGGAATATCACAACTTCCAGTTGGTTAACTACTACAAAGCTGAA GCGGTTGATTACCAGAAAGTTCTGGATGATACGATGGCTGTTGCCGACATCCTGACTTCT ATGGTGGTTGACGTTTCTGACCTGCTCGACCAGGCGCGTCAGCGTGGCGATTTCGTCATG TTTGAAGGTGCGCAGGGTACGCTGCTGGATATCGACCACGGTACTTATCCGTACGTAACT TCTTCCAACACCACTGCTGGTGGCGTGGCGACCGGTTCCGGCCTGGGCCCGCGTTATGTT GATTACGTTCTGGGTATCCTCAAAGCTTACTCCACTCGTGTAGGTGCAGGTCCGTTCCCG ACCGAACTGTTTGATGAAACTGGCGAGTTCCTCTGCAAGCAGGGTAACGAATTCGGCGCA ACTACGGGGCGTCGTCGTCGTACCGGCTGGCTGGACACCGTTGCCGTTCGTCGTGCGGTA CAGCTGAACTCCCTGTCTGGCTTCTGCCTGACTAAACTGGACGTTCTGGATGGCCTGAAA GAGGTTAAACTCTGCGTGGCTTACCGTATGCCGGATGGTCGCGAAGTGACTACCACTCCG CTGGCAGCTGACGACTGGAAAGGTGTAGAGCCGATTTACGAAACCATGCCGGGCTGGTCT GAATCCACCTTCGGCGTGAAAGATCGTAGCGGCCTGCCGCAGGCGGCGCTGAACTATATC AAGCGTATTGAAGAGCTGACTGGTGTGCCGATCGATATCATCTCTACCGATCCGGATCGT ACTGAAACCATGATTCTGCGCGACCCGTTCGACGCGTAA PF00709 Adenylsucc_synt function nucleotide binding function purine nucleotide binding function guanyl nucleotide binding function GTP binding function binding function ligase activity function ligase activity, forming carbon-nitrogen bonds function catalytic activity function adenylosuccinate synthase activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process purine nucleotide metabolism process metabolism process purine nucleotide biosynthesis process cellular metabolism "
drug:(CHLOROACETYL)CARBAMIC ACID (3R,4S,5S,5R)-5-METHOXY-4-[(2R,3R)-2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL]-1-OXASPIRO[2.5]OCT-6-YL ESTER	" experimental This compound belongs to the monoterpenes. These are compounds contaning a chain of two isoprene units. Monoterpenes Organic Compounds Lipids Prenol Lipids Monoterpenes N-unsubstituted Carboxylic Acid Imides Carbamic Acids and Derivatives Secondary Carboxylic Acid Amides Ethers Enolates Epoxides Polyamines Carboxylic Acids Organochlorides Alkyl Chlorides carboxylic acid imide, n-unsubstituted carbamic acid derivative carboxamide group secondary carboxylic acid amide carboxylic acid derivative polyamine carboxylic acid oxirane enolate ether organohalogen organochloride amine organonitrogen compound alkyl halide alkyl chloride logP 2.52 ALOGPS logS -4.2 ALOGPS Water Solubility 2.34e-02 g/l ALOGPS logP 2.24 ChemAxon IUPAC Name (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-(2-chloroacetyl)carbamate ChemAxon Traditional IUPAC Name (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-(2-chloroacetyl)carbamate ChemAxon Molecular Weight 401.882 ChemAxon Monoisotopic Weight 401.16051534 ChemAxon SMILES [H][C@]1(CC=C(C)C)O[C@]1(C)[C@@]1([H])[C@]([H])(OC)[C@@]([H])(CC[C@]11CO1)OC(=O)NC(=O)CCl ChemAxon Molecular Formula C19H28ClNO6 ChemAxon InChI InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1 ChemAxon InChIKey InChIKey=MSHZHSPISPJWHW-PVDLLORBSA-N ChemAxon Polar Surface Area (PSA) 89.69 ChemAxon Refractivity 98.45 ChemAxon Polarizability 41.47 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 7.31 ChemAxon pKa (strongest basic) -3.7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 369976 PubChem Substance 99445104 ChemSpider 328427 PDB TN4 BE0001534 Methionine aminopeptidase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Methionine aminopeptidase 2 Translation, ribosomal structure and biogenesis Removes the amino-terminal methionine from nascent proteins METAP2 12q22 Cytoplasmic None 5.57 52892.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:16672 GenAtlas METAP2 GeneCards METAP2 GenBank Gene Database U29607 GenBank Protein Database 903982 UniProtKB P50579 UniProt Accession MAP2_HUMAN EC 3.4.11.18 Initiation factor 2-associated 67 kDa glycoprotein MetAP 2 p67 p67eIF2 Peptidase M 2 >Methionine aminopeptidase 2 MAGVEEVAASGSHLNGDLDPDDREEGAASTAEEAAKKKRRKKKKSKGPSAAGEQEPDKES GASVDEVARQLERSALEDKERDEDDEDGDGDGDGATGKKKKKKKKKRGPKVQTDPPSVPI CDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVR KYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTT VLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDV GEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEV YAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWL DRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY >1437 bp ATGGCGGGCGTGGAGGAGGTAGCGGCCTCCGGGAGCCACCTGAATGGCGACCTGGATCCA GACGACAGGGAAGAAGGAGCTGCCTCTACGGCTGAGGAAGCAGCCAAGAAAAAAAGACGA AAGAAGAAGAAGAGCAAAGGGCCTTCTGCAGCAGGGGAACAGGAACCTGATAAAGAATCA GGAGCCTCAGTGGATGAAGTAGCAAGACAGTTGGAAAGATCAGCATTGGAAGATAAAGAA AGAGATGAAGATGATGAAGATGGAGATGGCGATGGAGATGGAGCAACTGGAAAGAAGAAG AAAAAGAAGAAGAAGAAGAGAGGACCAAAAGTTCAAACAGACCCTCCCTCAGTTCCAATA TGTGACCTGTATCCTAATGGTGTATTTCCCAAAGGACAAGAATGCGAATACCCACCCACA CAAGATGGGCGAACAGCTGCTTGGAGAACTACAAGTGAAGAAAAGAAAGCATTAGATCAG GCAAGTGAAGAGATTTGGAATGATTTTCGAGAAGCTGCAGAAGCACATCGACAAGTTAGA AAATACGTAATGAGCTGGATCAAGCCTGGGATGACAATGATAGAAATCTGTGAAAAGTTG GAAGACTGTTCACGCAAGTTAATAAAAGAGAATGGATTAAATGCAGGCCTGGCATTTCCT ACTGGATGTTCTCTCAATAATTGTGCTGCCCATTATACTCCCAATGCCGGTGACACAACA GTATTACAGTATGATGACATCTGTAAAATAGACTTTGGAACACATATAAGTGGTAGGATT ATTGACTGTGCTTTTACTGTCACTTTTAATCCCAAATATGATACGTTATTAAAAGCTGTA AAAGATGCTACTAACACTGGAATAAAGTGTGCTGGAATTGATGTTCGTCTGTGTGATGTT GGTGAGGCCATCCAAGAAGTTATGGAGTCCTATGAAGTTGAAATAGATGGGAAGACATAT CAAGTGAAACCAATCCGTAATCTAAATGGACATTCAATTGGGCAATATAGAATACATGCT GGAAAAACAGTGCCGATTGTGAAAGGAGGGGAGGCAACAAGAATGGAGGAAGGAGAAGTA TATGCAATTGAAACCTTTGGTAGTACAGGAAAAGGTGTTGTTCATGATGATATGGAATGT TCACATTACATGAAAAATTTTGATGTTGGACATGTGCCAATAAGGCTTCCAAGAACAAAA CACTTGTTAAATGTCATCAATGAAAACTTTGGAACCCTTGCCTTCTGCCGCAGATGGCTG GATCGCTTGGGAGAAAGTAAATACTTGATGGCTCTGAAGAATCTGTGTGACTTGGGCATT GTAGATCCATATCCACCATTATGTGACATTAAAGGATCATATACAGCGCAATTTGAACAT ACCATCCTGTTGCGTCCAACATGTAAAGAAGTTGTCAGCAGAGGAGATGACTATTAA PF00557 Peptidase_M24 function peptidase activity function metallopeptidase activity function exopeptidase activity function metalloexopeptidase activity function catalytic activity function aminopeptidase activity function methionyl aminopeptidase activity function hydrolase activity process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism process protein metabolism "
drug:(Carboxyhydroxyamino)Ethanoic Acid	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Dicarboxylic Acids and Derivatives Polyols Enolates Polyamines Carboxylic Acids dicarboxylic acid derivative polyol carboxylic acid polyamine enolate amine organonitrogen compound logP -0.66 ALOGPS logS -0.78 ALOGPS Water Solubility 2.26e+01 g/l ALOGPS logP -0.86 ChemAxon IUPAC Name 2-[carboxy(hydroxy)amino]acetic acid ChemAxon Traditional IUPAC Name [carboxy(hydroxy)amino]acetic acid ChemAxon Molecular Weight 135.0755 ChemAxon Monoisotopic Weight 135.016772275 ChemAxon SMILES ON(CC(O)=O)C(O)=O ChemAxon Molecular Formula C3H5NO5 ChemAxon InChI InChI=1S/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8) ChemAxon InChIKey InChIKey=LJSQPIOQKDFEKE-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 98.07 ChemAxon Refractivity 24.07 ChemAxon Polarizability 10.3 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.48 ChemAxon pKa (strongest basic) -6 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4633094 PubChem Substance 46505870 PDB HAD BE0001441 Adenylosuccinate synthetase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Adenylosuccinate synthetase Nucleotide transport and metabolism Plays an important role in the de novo pathway of purine nucleotide biosynthesis purA Cytoplasm None 5.13 47346.0 Escherichia coli (strain K12) GenBank Gene Database J04199 GenBank Protein Database 147406 UniProtKB P0A7D4 UniProt Accession PURA_ECOLI AdSS AMPSase EC 6.3.4.4 IMP--aspartate ligase >Adenylosuccinate synthetase MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGI LRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREK ARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAE AVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVT SSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGA TTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTP LAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDR TETMILRDPFDA >1299 bp ATGGGTAACAACGTCGTCGTACTGGGCACCCAATGGGGTGACGAAGGTAAAGGTAAGATC GTCGATCTTCTGACTGAACGGGCTAAATATGTTGTACGCTACCAGGGCGGTCACAACGCA GGCCATACTCTCGTAATCAACGGTGAAAAAACCGTTCTCCATCTTATTCCATCAGGTATT CTCCGCGAGAATGTAACCAGCATCATCGGTAACGGTGTTGTGCTGTCTCCGGCCGCGCTG ATGAAAGAGATGAAAGAACTGGAAGACCGTGGCATCCCCGTTCGTGAGCGTCTGCTGCTG TCTGAAGCATGTCCGCTGATCCTTGATTATCACGTTGCGCTGGATAACGCGCGTGAGAAA GCGCGTGGCGCGAAAGCGATCGGCACCACCGGTCGTGGTATCGGGCCTGCTTATGAAGAT AAAGTAGCACGTCGCGGTCTGCGTGTTGGCGACCTTTTCGACAAAGAAACCTTCGCTGAA AAACTGAAAGAAGTGATGGAATATCACAACTTCCAGTTGGTTAACTACTACAAAGCTGAA GCGGTTGATTACCAGAAAGTTCTGGATGATACGATGGCTGTTGCCGACATCCTGACTTCT ATGGTGGTTGACGTTTCTGACCTGCTCGACCAGGCGCGTCAGCGTGGCGATTTCGTCATG TTTGAAGGTGCGCAGGGTACGCTGCTGGATATCGACCACGGTACTTATCCGTACGTAACT TCTTCCAACACCACTGCTGGTGGCGTGGCGACCGGTTCCGGCCTGGGCCCGCGTTATGTT GATTACGTTCTGGGTATCCTCAAAGCTTACTCCACTCGTGTAGGTGCAGGTCCGTTCCCG ACCGAACTGTTTGATGAAACTGGCGAGTTCCTCTGCAAGCAGGGTAACGAATTCGGCGCA ACTACGGGGCGTCGTCGTCGTACCGGCTGGCTGGACACCGTTGCCGTTCGTCGTGCGGTA CAGCTGAACTCCCTGTCTGGCTTCTGCCTGACTAAACTGGACGTTCTGGATGGCCTGAAA GAGGTTAAACTCTGCGTGGCTTACCGTATGCCGGATGGTCGCGAAGTGACTACCACTCCG CTGGCAGCTGACGACTGGAAAGGTGTAGAGCCGATTTACGAAACCATGCCGGGCTGGTCT GAATCCACCTTCGGCGTGAAAGATCGTAGCGGCCTGCCGCAGGCGGCGCTGAACTATATC AAGCGTATTGAAGAGCTGACTGGTGTGCCGATCGATATCATCTCTACCGATCCGGATCGT ACTGAAACCATGATTCTGCGCGACCCGTTCGACGCGTAA PF00709 Adenylsucc_synt function nucleotide binding function purine nucleotide binding function guanyl nucleotide binding function GTP binding function binding function ligase activity function ligase activity, forming carbon-nitrogen bonds function catalytic activity function adenylosuccinate synthase activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process purine nucleotide metabolism process metabolism process purine nucleotide biosynthesis process cellular metabolism BE0001828 Adenylosuccinate synthetase Shigella flexneri # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Adenylosuccinate synthetase Nucleotide transport and metabolism Plays an important role in the de novo pathway of purine nucleotide biosynthesis purA Cytoplasm None 5.13 47316.0 Shigella flexneri GenBank Gene Database AE005674 GenBank Protein Database 24054860 UniProtKB Q83P33 UniProt Accession PURA_SHIFL AdSS AMPSase EC 6.3.4.4 IMP--aspartate ligase >Adenylosuccinate synthetase MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGI LRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREK ARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAE AVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVT SSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPAELFDETGEFLCKQGNEFGA TTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTP LAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDR TETMILRDPFDA >1299 bp ATGGGTAACAACGTCGTCGTACTGGGCACCCAATGGGGTGACGAAGGTAAAGGTAAGATC GTCGATCTTCTGACTGAACGGGCTAAATATGTTGTACGCTACCAGGGCGGTCACAACGCA GGCCATACTCTCGTAATCAACGGTGAAAAAACCGTTCTCCATCTTATTCCATCAGGTATT CTCCGCGAGAATGTAACCAGCATCATCGGTAACGGTGTTGTGCTGTCTCCGGCCGCGCTG ATGAAAGAGATGAAAGAACTGGAAGACCGTGGCATCCCCGTTCGTGAGCGTCTGCTGCTG TCTGAAGCATGTCCGCTGATCCTTGATTATCACGTTGCTCTGGATAACGCGCGTGAGAAA GCGCGTGGCGCGAAAGCGATCGGCACCACCGGTCGTGGTATCGGGCCTGCTTATGAAGAT AAAGTGGCACGTCGCGGTCTGCGTGTTGGCGACCTTTTCGACAAAGAAACCTTCGCTGAA AAACTGAAAGAAGTGATGGAATATCACAACTTCCAGTTGGTTAACTACTACAAAGCTGAA GCGGTTGATTACCAGAAAGTTCTGGATGATACGATGGCTGTTGCCGACATCCTGACTTCT ATGGTGGTTGACGTTTCTGACCTGCTCGACCAGGCGCGTCAGCGTGGCGATTTCGTCATG TTCGAAGGTGCGCAGGGTACGCTGCTGGATATCGACCACGGTACTTATCCGTACGTAACT TCTTCCAACACCACTGCTGGTGGCGTGGCGACCGGTTCCGGCCTGGGCCCGCGTTATGTT GATTACGTTCTGGGTATCCTCAAAGCTTACTCAACTCGTGTAGGTGCAGGTCCTTTCCCG GCCGAACTGTTTGATGAAACTGGCGAGTTCCTCTGCAAGCAGGGTAACGAATTCGGTGCA ACTACGGGTCGTCGTCGTCGTACCGGCTGGCTGGACACCGTTGCCGTTCGTCGTGCGGTA CAGCTGAACTCCCTGTCTGGCTTCTGCCTGACTAAACTGGACGTTCTGGATGGCCTGAAA GAGGTTAAACTCTGCGTGGCTTACCGTATGCCGGATGGTCGCGAAGTGACTACCACTCCG CTGGCAGCTGACGACTGGAAAGGTGTAGAGCCGATTTACGAAACCATGCCGGGCTGGTCT GAATCCACTTTCGGCGTGAAAGATCGTAGCGGCCTGCCGCAGGCGGCGCTGAACTACATC AAGCGTATTGAAGAGCTGACCGGTGTGCCGATCGATATCATCTCTACCGGTCCGGATCGT ACTGAAACCATGATTCTGCGCGACCCGTTCGACGCGTAA PF00709 Adenylsucc_synt function catalytic activity function adenylosuccinate synthase activity function nucleotide binding function purine nucleotide binding function guanyl nucleotide binding function GTP binding function binding function ligase activity function ligase activity, forming carbon-nitrogen bonds process purine nucleotide metabolism process metabolism process purine nucleotide biosynthesis process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process "
drug:(Diaminomethyl-Methyl-Amino)-Acetic Acid	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tertiary Amines Polyamines Enolates Carboxylic Acids Monoalkylamines tertiary amine carboxylic acid polyamine enolate primary amine amine primary aliphatic amine organonitrogen compound logP -3.8 ALOGPS logS 0.49 ALOGPS Water Solubility 4.12e+02 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name 2-[(diaminomethyl)(methyl)amino]acetic acid ChemAxon Traditional IUPAC Name [(diaminomethyl)(methyl)amino]acetic acid ChemAxon Molecular Weight 133.149 ChemAxon Monoisotopic Weight 133.085126611 ChemAxon SMILES CN(CC(O)=O)C(N)N ChemAxon Molecular Formula C4H11N3O2 ChemAxon InChI InChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9) ChemAxon InChIKey InChIKey=YNHURFGTTODJOO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 92.58 ChemAxon Refractivity 32.21 ChemAxon Polarizability 12.93 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 4.74 ChemAxon pKa (strongest basic) 6.76 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4635864 PubChem Substance 46505043 ChemSpider 3826052 PDB IOM BE0000714 Creatine kinase M-type Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Creatine kinase M-type Involved in kinase activity Reversibly catalyzes the transfer of phosphate between ATP and various phosphogens (e.g. creatine phosphate). Creatine kinase isoenzymes play a central role in energy transduction in tissues with large, fluctuating energy demands, such as skeletal muscle, heart, brain and spermatozoa CKM 19q13.2-q13.3 Cytoplasm None 7.28 43102.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1994 GenAtlas CKM GeneCards CKM GenBank Gene Database M14780 GenBank Protein Database 180576 UniProtKB P06732 UniProt Accession KCRM_HUMAN Creatine kinase M chain EC 2.7.3.2 M-CK >Creatine kinase M-type MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTG VDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDD LDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMT EKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISM EKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLA HLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLM VEMEKKLEKGQSIDDMIPAQK >1146 bp ATGCCATTCGGTAACACCCACAACAAGTTCAAGCTGAATTACAAGCCTGAGGAGGAGTAC CCCGACCTCAGCAAACATAACAACCACATGGCCAAGGTACTGACCCTTGAACTCTACAAG AAGCTGCGGGACAAGGAGATCCCATCTGGCTTCACTGTAGACGATGTCATCCAGACAGGA GTGGACAACCCAGGTCACCCCTTCATCATGACCGTGGGCTGCGTGGCTGGTGATGAGGAG TCCTACGAAGTTTTCAAGGAACTCTTTGACCCCATCATCTCGGATCGCCACGGGGGCTAC AAACCCACTGACAAGCACAAGACTGACCTCAACCATGAAAACCTCAAGGGTGGAGACGAC CTGGACCCCAACTACGTGCTCAGCAGCCCGGTCCGCACTGGCCGCAGCATCAAGGGCTAC ACGTTGCCCCCACACTGCTCCCGTGGCGAGCGCCGGGCGGTGGAGAAGCTCTCTGTGGAA GCTCTCAACAGCCTGACGGGCGAGTTCAAAGGGAAGTACTACCCTCTGAAGAGCATGACG GAGAAGGAGCAGCAGCAGCTCATCGATGACCACTTCCAGTTCGACAAGCCCGTGTCCCCG CTGCTGCTGGCCTCAGGCATGGCCCGCCACTGGCCCGACGCCCCTGGCATCTGGCACAAT GACAACAAGAGCTTCCTGGTGTGGGTGAACGAGGAGGATCACCTCCGGGTCATCTCCATG GAGAAGGGGGGCAACATGAAGGAGGTTTTCCGCCGCTTCTGCGTAGGGCTGCAGAAGATT GAGGAGATCTTTAAGAAAGCTGGCCACCCCTTCATGTGGAACCAGCACCTGGGCTACGTG CTCACCTGCCCATCCAACCTGGGCACTGGGCTGCGTGGAGGCGTGCATGTGAAGCTGGCG CACCTGAGCAAGCACCCCAAGTTCGAGGAGATCCTCACCCGCCTGCGTCTGCAGAAGAGG GGTACAGGTGCGGTGGACACAGCTGCCGTGGGCTCAGTATTTGACGTGTCCAACGCTGAT CGGCTGGGCTCGTCCGAAGTAGAACAGGTGCAGCTGGTGGTGGATGGTGTGAAGCTCATG GTGGAAATGGAGAAGAAGTTGGAGAAAGGCCAGTCCATCGACGACATGATCCCCGCCCAG AAGTAG PF00217 ATP-gua_Ptrans PF02807 ATP-gua_PtransN function catalytic activity function transferase activity function transferase activity, transferring phosphorus-containing groups function kinase activity "
drug:(Diphosphono)Aminophosphonic Acid	" experimental This compound belongs to the non-metal phosphates. These are inorganic non-metallic compoundscontaining a phosphate as its largest oxoanion. Non-metal Phosphates Inorganic Compounds Homogeneous Non-metal Compounds Non-metal Oxoanionic Compounds Non-metal Phosphates logP -2.6 ChemAxon IUPAC Name {[hydroxy(phosphonoamino)phosphoryl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [hydroxy(phosphonoamino)phosphoryl]oxyphosphonic acid ChemAxon Molecular Weight 256.9702 ChemAxon Monoisotopic Weight 256.925540331 ChemAxon SMILES OP(O)(=O)N[P@](O)(=O)OP(O)(O)=O ChemAxon Molecular Formula H6NO9P3 ChemAxon InChI InChI=1S/H6NO9P3/c2-11(3,4)1-12(5,6)10-13(7,8)9/h(H2,7,8,9)(H4,1,2,3,4,5,6) ChemAxon InChIKey InChIKey=PELPUMGXMYVGSQ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 173.62 ChemAxon Refractivity 38.35 ChemAxon Polarizability 15.09 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 0.68 ChemAxon pKa (strongest basic) -8.6 ChemAxon Physiological Charge -5 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 447781 PubChem Substance 46505469 ChemSpider 394777 PDB PPK BE0001499 S-adenosylmethionine synthase Shigella flexneri # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown S-adenosylmethionine synthase Coenzyme transport and metabolism Catalyzes the formation of S-adenosylmethionine from methionine and ATP. The overall synthetic reaction is composed of two sequential steps, AdoMet formation and the subsequent tripolyphosphate hydrolysis which occurs prior to release of AdoMet from the enzyme metK Cytoplasm None 4.89 41952.0 Shigella flexneri GenBank Gene Database AE005674 GenBank Protein Database 24053342 UniProtKB P0A820 UniProt Accession METK_SHIFL AdoMet synthetase EC 2.5.1.6 MAT Methionine adenosyltransferase >S-adenosylmethionine synthetase MAKHLFTSESVSEGHPDKIADQISDAVLDAILEQDPKARVACETYVKTGMVLVGGEITTS AWVDIEEITRNTVREIGYVHSDMGFDANSCAVLSAIGKQSPDINQGVDRADPLEQGAGDQ GLMFGYATNETDVLMPAPITYAHRLVQRQAEVRKNGTLPWLRPDAKSQVTFQYDDGKIVG IDAVVLSTQHSEEIDQKSLQEAVMEEIIKPILPAEWLTSATKFFINPTGRFVIGGPMGDC GLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAARYVAKNIVAAGLADRCEIQVS YAIGVAEPTSIMVETFGTEKVPSEQLTLLVREFFDLRPYGLIQMLDLLHPIYKETAAYGH FGREHFPWEKTDKAQLLRDAAGLK >1167 bp GTGATATTAAATATGGCAAAACACCTTTTTACGTCCGAGTCCGTCTCTGAAGGGCATCCT GACAAAATTGCTGACCAAATCTCTGATGCCGTTTTAGACGCGATCCTCGAACAGGATCCG AAAGCACGCGTTGCTTGCGAAACCTACGTAAAAACCGGCATGGTTTTAGTTGGCGGCGAA ATCACCACCAGCGCCTGGGTAGACATCGAAGAGATCACCCGTAACACCGTTCGCGAAATT GGCTATGTGCATTCCGACATGGGCTTTGACGCTAACTCCTGTGCGGTTCTGAGCGCTATC GGCAAACAGTCTCCTGACATCAACCAAGGCGTTGACCGTGCCGATCCGCTGGAACAGGGC GCGGGTGACCAGGGTCTGATGTTTGGCTACGCAACTAATGAAACCGACGTGCTGATGCCA GCACCTATCACCTATGCACACCGTCTGGTACAGCGTCAGGCTGAAGTGCGTAAAAACGGC ACTCTGCCGTGGCTGCGCCCGGACGCGAAAAGCCAGGTGACTTTCCAGTATGACGACGGC AAAATCGTTGGTATTGATGCTGTCGTGCTTTCCACTCAGCACTCTGAAGAGATCGACCAG AAATCGCTGCAAGAAGCGGTAATGGAAGAGATCATCAAGCCAATTCTGCCCGCTGAATGG CTGACTTCTGCCACCAAATTCTTCATCAACCCGACCGGTCGTTTCGTTATCGGTGGCCCA ATGGGTGACTGCGGTCTGACTGGCCGTAAAATTATCGTTGATACCTACGGCGGCATGGCG CGTCACGGTGGCGGTGCATTCTCTGGTAAAGATCCATCAAAAGTGGACCGTTCCGCAGCC TACGCAGCACGTTATGTCGCGAAAAACATCGTTGCTGCTGGCCTGGCCGATCGTTGTGAA ATTCAGGTTTCCTACGCAATCGGCGTGGCTGAACCGACCTCCATCATGGTAGAAACTTTC GGTACTGAGAAAGTGCCTTCTGAACAACTGACTCTGCTGGTACGTGAGTTCTTCGACCTG CGCCCATACGGACTGATTCAGATGCTGGATCTGCTGCACCCGATCTACAAAGAAACCGCA GCATACGGTCACTTTGGTCGTGAACATTTCCCGTGGGAAAAAACCGACAAAGCGCAGCTG CTGCGCGATGCTGCCGGTCTGAAGTAA PF02773 S-AdoMet_synt_C PF02772 S-AdoMet_synt_M PF00438 S-AdoMet_synt_N function catalytic activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function transferase activity function ATP binding function transferase activity, transferring alkyl or aryl (other than methyl) groups function binding function methionine adenosyltransferase activity process metabolism process cellular metabolism process one-carbon compound metabolism process physiological process "
drug:(E)-(2r,3r,4s,5r)-3,4,5-Trihydroxy-2-Methoxy-8,8-Dimethyl-Non-6-Enoic Acid ((3s,6r)-6-Hydroxy-2-Oxo-Azepan-3-Yl)-Amide	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues N-acyl Amines Azepanes Lactams Secondary Alcohols Secondary Carboxylic Acid Amides 1,2-Diols Ethers Carboxylic Acids Polyamines Enolates azepane carboxamide group secondary carboxylic acid amide lactam secondary alcohol polyol 1,2-diol ether carboxylic acid enolate polyamine alcohol amine organonitrogen compound logP -0.69 ALOGPS logS -1.6 ALOGPS Water Solubility 1.09e+01 g/l ALOGPS logP -1.6 ChemAxon IUPAC Name (2R,3S,4R,5R,6E)-3,4,5-trihydroxy-N-[(3R,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide ChemAxon Traditional IUPAC Name (2R,3S,4R,5R,6E)-3,4,5-trihydroxy-N-[(3R,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide ChemAxon Molecular Weight 388.4559 ChemAxon Monoisotopic Weight 388.220951388 ChemAxon SMILES CO[C@@H](C(=O)N[C@@H]1CC[C@@H](O)CNC1=O)[C@@H](O)[C@H](O)[C@H](O)\C=C\C(C)(C)C ChemAxon Molecular Formula C18H32N2O7 ChemAxon InChI InChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11-,12-,13-,14+,15-/m1/s1 ChemAxon InChIKey InChIKey=FVBBTOIQETYGOA-JTPZDHBBSA-N ChemAxon Polar Surface Area (PSA) 148.35 ChemAxon Refractivity 97.96 ChemAxon Polarizability 39.63 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 12.15 ChemAxon pKa (strongest basic) -2.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 46936660 PubChem Substance 46507692 PDB TDE BE0001534 Methionine aminopeptidase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Methionine aminopeptidase 2 Translation, ribosomal structure and biogenesis Removes the amino-terminal methionine from nascent proteins METAP2 12q22 Cytoplasmic None 5.57 52892.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:16672 GenAtlas METAP2 GeneCards METAP2 GenBank Gene Database U29607 GenBank Protein Database 903982 UniProtKB P50579 UniProt Accession MAP2_HUMAN EC 3.4.11.18 Initiation factor 2-associated 67 kDa glycoprotein MetAP 2 p67 p67eIF2 Peptidase M 2 >Methionine aminopeptidase 2 MAGVEEVAASGSHLNGDLDPDDREEGAASTAEEAAKKKRRKKKKSKGPSAAGEQEPDKES GASVDEVARQLERSALEDKERDEDDEDGDGDGDGATGKKKKKKKKKRGPKVQTDPPSVPI CDLYPNGVFPKGQECEYPPTQDGRTAAWRTTSEEKKALDQASEEIWNDFREAAEAHRQVR KYVMSWIKPGMTMIEICEKLEDCSRKLIKENGLNAGLAFPTGCSLNNCAAHYTPNAGDTT VLQYDDICKIDFGTHISGRIIDCAFTVTFNPKYDTLLKAVKDATNTGIKCAGIDVRLCDV GEAIQEVMESYEVEIDGKTYQVKPIRNLNGHSIGQYRIHAGKTVPIVKGGEATRMEEGEV YAIETFGSTGKGVVHDDMECSHYMKNFDVGHVPIRLPRTKHLLNVINENFGTLAFCRRWL DRLGESKYLMALKNLCDLGIVDPYPPLCDIKGSYTAQFEHTILLRPTCKEVVSRGDDY >1437 bp ATGGCGGGCGTGGAGGAGGTAGCGGCCTCCGGGAGCCACCTGAATGGCGACCTGGATCCA GACGACAGGGAAGAAGGAGCTGCCTCTACGGCTGAGGAAGCAGCCAAGAAAAAAAGACGA AAGAAGAAGAAGAGCAAAGGGCCTTCTGCAGCAGGGGAACAGGAACCTGATAAAGAATCA GGAGCCTCAGTGGATGAAGTAGCAAGACAGTTGGAAAGATCAGCATTGGAAGATAAAGAA AGAGATGAAGATGATGAAGATGGAGATGGCGATGGAGATGGAGCAACTGGAAAGAAGAAG AAAAAGAAGAAGAAGAAGAGAGGACCAAAAGTTCAAACAGACCCTCCCTCAGTTCCAATA TGTGACCTGTATCCTAATGGTGTATTTCCCAAAGGACAAGAATGCGAATACCCACCCACA CAAGATGGGCGAACAGCTGCTTGGAGAACTACAAGTGAAGAAAAGAAAGCATTAGATCAG GCAAGTGAAGAGATTTGGAATGATTTTCGAGAAGCTGCAGAAGCACATCGACAAGTTAGA AAATACGTAATGAGCTGGATCAAGCCTGGGATGACAATGATAGAAATCTGTGAAAAGTTG GAAGACTGTTCACGCAAGTTAATAAAAGAGAATGGATTAAATGCAGGCCTGGCATTTCCT ACTGGATGTTCTCTCAATAATTGTGCTGCCCATTATACTCCCAATGCCGGTGACACAACA GTATTACAGTATGATGACATCTGTAAAATAGACTTTGGAACACATATAAGTGGTAGGATT ATTGACTGTGCTTTTACTGTCACTTTTAATCCCAAATATGATACGTTATTAAAAGCTGTA AAAGATGCTACTAACACTGGAATAAAGTGTGCTGGAATTGATGTTCGTCTGTGTGATGTT GGTGAGGCCATCCAAGAAGTTATGGAGTCCTATGAAGTTGAAATAGATGGGAAGACATAT CAAGTGAAACCAATCCGTAATCTAAATGGACATTCAATTGGGCAATATAGAATACATGCT GGAAAAACAGTGCCGATTGTGAAAGGAGGGGAGGCAACAAGAATGGAGGAAGGAGAAGTA TATGCAATTGAAACCTTTGGTAGTACAGGAAAAGGTGTTGTTCATGATGATATGGAATGT TCACATTACATGAAAAATTTTGATGTTGGACATGTGCCAATAAGGCTTCCAAGAACAAAA CACTTGTTAAATGTCATCAATGAAAACTTTGGAACCCTTGCCTTCTGCCGCAGATGGCTG GATCGCTTGGGAGAAAGTAAATACTTGATGGCTCTGAAGAATCTGTGTGACTTGGGCATT GTAGATCCATATCCACCATTATGTGACATTAAAGGATCATATACAGCGCAATTTGAACAT ACCATCCTGTTGCGTCCAACATGTAAAGAAGTTGTCAGCAGAGGAGATGACTATTAA PF00557 Peptidase_M24 function methionyl aminopeptidase activity function hydrolase activity function peptidase activity function metallopeptidase activity function exopeptidase activity function metalloexopeptidase activity function catalytic activity function aminopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
Skipped 6,740 rows
drug:Tmr	" experimental Cherng-Chyi Han, Rodney Lee, "Method to make small isolated features with pseudo-planarization for TMR and MRAM applications." U.S. Patent US20050112902, issued May 26, 2005. This compound belongs to the neoflavenes. These are neoflavonoids whose structure is based on a 4-phenylchromene skeleton. Neoflavenes Organic Compounds Phenylpropanoids and Polyketides Neoflavonoids Neoflavenes Xanthenes Phenylpyrrolines Aminobenzoic Acid Derivatives Benzoic Acids Benzoyl Derivatives Alkyl Aryl Ethers N-substituted Carboxylic Acid Imides Tertiary Carboxylic Acid Amides Pyrroles Tertiary Amines Carboxylic Acids Enamines Enolates Polyamines dibenzopyran xanthene 1-phenylpyrroline aminobenzoate benzopyran benzoic acid or derivative benzoic acid benzoyl alkyl aryl ether carboxylic acid imide, n-substituted benzene tertiary carboxylic acid amide pyrrole carboxylic acid imide pyrroline carboxamide group tertiary amine carboxylic acid derivative polyamine enolate enamine carboxylic acid organonitrogen compound amine logP 3.97 ALOGPS logS -4.4 ALOGPS Water Solubility 1.99e-02 g/l ALOGPS logP -0.098 ChemAxon IUPAC Name 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid ChemAxon Traditional IUPAC Name Tmr ChemAxon Molecular Weight 483.5152 ChemAxon Monoisotopic Weight 483.179420925 ChemAxon SMILES CN(C)C1=CCC2=C(C3=CC=C(C=C3OC2=C1)N(C)C)C1=CC=C(C=C1C(O)=O)N1C(=O)C=CC1=O ChemAxon Molecular Formula C28H25N3O5 ChemAxon InChI InChI=1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35) ChemAxon InChIKey InChIKey=KGFLZYXDJDOIEE-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 90.39 ChemAxon Refractivity 150.85 ChemAxon Polarizability 52.5 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.72 ChemAxon pKa (strongest basic) 7.42 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5289288 PubChem Substance 46506730 ChemSpider 4451283 PDB RHO BE0002101 Actin, alpha skeletal muscle Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Actin, alpha skeletal muscle Cytoskeleton Actins are highly conserved proteins that are involved in various types of cell motility and are ubiquitously expressed in all eukaryotic cells ACTA1 1q42.13-q42.2 Cytoplasm None 5.05 42052.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:129 GenAtlas ACTA1 GeneCards ACTA1 GenBank Gene Database J00068 GenBank Protein Database 178029 UniProtKB P68133 UniProt Accession ACTS_HUMAN Alpha-actin-1 >Actin, alpha skeletal muscle MCDEDETTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYVGDEA QSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREK MTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRL DLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEK SYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNV MSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWIT KQEYDEAGPSIVHRKCF >1134 bp ATGTGCGACGAAGACGAGACCACCGCCCTCGTGTGCGACAATGGCTCCGGCCTGGTGAAA GCCGGCTTCGCCGGGGATGACGCCCCTAGGGCCGTGTTCCCGTCCATCGTGGGCCGCCCC CGACACCAGGGCGTCATGGTCGGTATGGGTCAGAAAGATTCCTACGTGGGCGACGAGGCT CAGAGCAAGAGAGGTATCCTGACCCTGAAGTACCCTATCGAGCACGGCATCATCACCAAC TGGGATGACATGGAGAAGATCTGGCACCACACCTTCTACAACGAGCTTCGCGTGGCTCCC GAGGAGCACCCCACCCTGCTCACCGAAGCCCCCCTCAATCCCAAGGCCAACCGCGAGAAG ATGACCCAGATCATGTTTGAGACCTTCAACGTGCCCGCCATGTACGTGGCCATCCAGGCC GTGCTGTCCCTCTACGCCTCCGGCAGGACCACCGGCATCGTGCTGGACTCCGGCGACGGC GTCACCCACAACGTGCCCATTTATGAGGGCTACGCGCTGCCGCACGCCATCATGCGCCTG GACCTGGCGGGCCGCGATCTTACCGACTACCTGATGAAGATCCTCACTGAGCGTGGCTAC TCCTTCGTGACCACAGCTGAGCGCGAGATCGTGCGCGACATCAAGGAGAAGCTGTGCTAC GTGGCCCTGGACTTCGAGAACGAGATGGCGACGGCCGCCTCCTCCTCCTCCCTGGAAAAG AGCTACGAGCTGCCAGACGGGCAGGTCATCACCATCGGCAACGAGCGCTTCCGCTGCCCG GAGACGCTCTTCCAGCCCTCCTTCATCGGTATGGAGTCGGCGGGCATTCACGAGACCACC TACAACAGCATCATGAAGTGTGACATCGACATCAGGAAGGACCTGTATGCCAACAACGTC ATGTCGGGGGGCACCACGATGTACCCTGGGATCGCTGACCGCATGCAGAAAGAGATCACC GCGCTGGCACCCAGCACCATGAAGATCAAGATCATCGCCCCGCCGGAGCGCAAATACTCG GTGTGGATCGGCGGCTCCATCCTGGCCTCGCTGTCCACCTTCCAGCAGATGTGGATCACC AAGCAGGAGTACGACGAGGCCGGCCCTTCCATCGTCCACCGCAAATGCTTCTAG PF00022 Actin component intracellular non-membrane-bound organelle component cytoskeleton component actin cytoskeleton component actin filament component organelle component non-membrane-bound organelle function motor activity function structural constituent of cytoskeleton function binding function protein binding function structural molecule activity "
drug:Tobramycin	"An aminoglycoside, broad-spectrum antibiotic produced by Streptomyces tenebrarius. It is effective against gram-negative bacteria, especially the pseudomonas species. It is a 10% component of the antibiotic complex, nebramycin, produced by the same species. [PubChem]"
drug:Tocainide	"An antiarrhythmic agent which exerts a potential- and frequency-dependent block of sodium channels. [PubChem]"
drug:Tocilizumab	"Tocilizumab is a recombinant, humanized, anti-human interleukin 6 (IL-6) receptor monoclonal antibody that achieves a significant therapeutic response rate. The light chain is made up of 214 amino acids. The heavy chain is made up of 448 amino acids. The four polypeptide chains are linked intra- and inter-molecularly by disulfide bonds. FDA approved on January 8, 2010. "
drug:Tofacitinib	"Tofacitinib is an inhibitor of Janus kinases, a group of intracellular enzymes involved in signaling pathways that affect hematopoiesis and immune cell function. It is approved by the FDA for treatment of moderate to severe rheumatoid arthritis that responds inadequately to methotrexate or in those who are intolerant to methotrexate. Besides rheumatoid arthritis, tofacitinib has also been studied in clinical trials for the prevention of organ transplant rejection, and the treatment of psoriasis and ulcerative colitis. Known adverse effects include nausea and headache as well as more serious immunologic and hematological adverse effects. Tofacitinib is marketed under the brand name Xeljanz. "
drug:Tofisopam	"Tofisopam (marketed under brand names Emandaxin and Grandaxin) is a 2,3-benzodiazepine drug which is a benzodiazepine derivative. In contrast to classical 1,4-benzodiazepines, the compound does not bind to the benzodiazepine binding site of the gamma-aminobutyric acid receptor and its psychopharmacological profile differs from such compounds. Although Tofisopam is not approved for sale in North America, it is approved for use in various countries worldwide, including parts of Europe. The D-enantiomer (dextofisopam) is currently in phase II trials in the U.S. for the treatment of irritable bowel syndrome."
drug:Tolazamide	"A sulphonylurea hypoglycemic agent with actions and uses similar to those of chlorpropamide. [PubChem]"
drug:Tolazoline	"A vasodilator that apparently has direct actions on blood vessels and also increases cardiac output. Tolazoline can interact to some degree with histamine, adrenergic, and cholinergic receptors, but the mechanisms of its therapeutic effects are not clear. It is used in treatment of persistent pulmonary hypertension of the newborn. [PubChem]"
drug:Tolbutamide	"Tolbutamide is an oral antihyperglycemic agent used for the treatment of non-insulin-dependent diabetes mellitus (NIDDM). It is structurally similar to acetohexamide, chlorpropamide and tolazamide and belongs to the sulfonylurea class of insulin secretagogues, which act by stimulating β cells of the pancreas to release insulin. Sulfonylureas increase both basal insulin secretion and meal-stimulated insulin release. Medications in this class differ in their dose, rate of absorption, duration of action, route of elimination and binding site on their target pancreatic β cell receptor. Sulfonylureas also increase peripheral glucose utilization, decrease hepatic gluconeogenesis and may increase the number and sensitivity of insulin receptors. Sulfonylureas are associated with weight gain, though less so than insulin. Due to their mechanism of action, sulfonylureas may cause hypoglycemia and require consistent food intake to decrease this risk. The risk of hypoglycemia is increased in elderly, debilitated and malnourished individuals. Tolbutamide appears to be metabolized in the liver. Tolbutamide and its metabolites are excreted in urine (75-85%) and feces. "
drug:Tolcapone	"Tolcapone is a drug that inhibits the enzyme catechol-O-methyl transferase (COMT). It is used in the treatment of Parkinson's disease as an adjunct to levodopa/carbidopa medication. It is a yellow, odorless, non-hygroscopic, crystalline compound. Tolcapone is associated with a risk of hepatotoxicity. [Wikipedia]"
drug:Tolmetin	"A non-steroidal anti-inflammatory agent (anti-inflammatory agents, NON-steroidal) similar in mode of action to indomethacin. [PubChem]"
drug:Tolnaftate	"Tolnaftate is a synthetic over-the-counter anti-fungal agent. It may come as a cream, powder, spray, or liquid aerosol, and is used to treat jock itch, athlete's foot and ringworm. It is sold under several brand names, most notably Tinactin and Odor Eaters."
drug:Tolrestat	"Tolrestat (INN) (AY-27773) is an aldose reductase inhibitor which was approved for the control of certain diabetic complications. While it was approved for marketed in several countries, it failed a Phase III trial in the U.S. due to toxicity and never received FDA approval. It was discontinued by Wyeth in 1997 because of the risk of severe liver toxicity and death. It was sold under the tradename Alredase. [Wikipedia]"
drug:Tolterodine	"Tolterodine is an antimuscarinic drug that is used to treat urinary incontinence. Tolterodine acts on M2 and M3 subtypes of muscarinic receptors."
drug:Toluene	"A widely used industrial solvent. [PubChem]"
drug:Tolvaptan	"Tolvaptan is used to treat low blood sodium levels (hyponatremia) associated with various conditions like congestive heart failure, cirrhosis, and syndrome of inappropriate antidiuretic hormones (SIADH). FDA approved on May 19, 2009. "
drug:Topiramate	"Topiramate (brand name Topamax) is an anticonvulsant drug produced by Ortho-McNeil Neurologics, a division of Johnson & Johnson. It is used to treat epilepsy in both children and adults. In children it is also indicated for treatment of Lennox-Gastaut syndrome (a disorder that causes seizures and developmental delays). It is also Food and Drug Administration (FDA) approved for, and now most frequently prescribed for, the prevention of migraines. [Wikipedia]. A combination product containing phentermine and topiramate extended-release called QSYMIA® is indicated for the management of obesity. On August 2013, an extended released formulation, marketed as Trokendi XR has been approved for the management of partial onset, tonic-clonic, and Lennox-Gastaut Syndrome seizures. "
drug:Topotecan	"An antineoplastic agent used to treat ovarian cancer. It works by inhibiting DNA topoisomerases, type I. [PubChem]"
drug:Torasemide	"Torasemide (rINN) or torsemide (USAN) is a pyridine-sulfonylurea type loop diuretic mainly used in the management of edema associated with congestive heart failure. It is also used at low doses for the management of hypertension. It is marketed under the brand name Demadex. [Wikipedia]"
drug:Toremifene	"A first generation nonsteroidal selective estrogen receptor modulator (SERM) that is structurally related to tamoxifen. Like tamoxifen, it is an estrogen agonist for bone tissue and cholesterol metabolism but is antagonistic on mammary and uterine tissue. [PubChem]"
drug:Tositumomab	"Murine IgG2a lambda monoclonal antibody against CD20 antigen (2 heavy chains of 451 residues, 2 lambda chains of 220 residues). It is produced in an antibiotic-free culture of mammalian cells. It can be covalently linked to Iodine 131 (a radioactive isotope of iodine)."
drug:Tosyl-D-Proline	" experimental This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzenesulfonamides Alpha Amino Acids and Derivatives Pyrrolidine Carboxylic Acids Toluenes Sulfonamides Sulfonyls Enolates Carboxylic Acids Polyamines pyrrolidine carboxylic acid or derivative pyrrolidine carboxylic acid toluene sulfonyl sulfonic acid derivative sulfonamide pyrrolidine carboxylic acid derivative enolate polyamine carboxylic acid organonitrogen compound logP 1.05 ALOGPS logS -2 ALOGPS Water Solubility 2.91e+00 g/l ALOGPS logP 1.64 ChemAxon IUPAC Name (2R)-1-[(4-methylbenzene)sulfonyl]pyrrolidine-2-carboxylic acid ChemAxon Traditional IUPAC Name (2R)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid ChemAxon Molecular Weight 269.317 ChemAxon Monoisotopic Weight 269.072178663 ChemAxon SMILES [H][C@@]1(CCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(O)=O ChemAxon Molecular Formula C12H15NO4S ChemAxon InChI InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1 ChemAxon InChIKey InChIKey=CGPHGPCHVUSFFA-LLVKDONJSA-N ChemAxon Polar Surface Area (PSA) 74.68 ChemAxon Refractivity 66.42 ChemAxon Polarizability 26.75 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.21 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 445504 PubChem Substance 46508783 ChemSpider 393127 PDB TPR BE0001438 Thymidylate synthase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Thymidylate synthase Nucleotide transport and metabolism Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation thyA Cytoplasm None 5.94 30480.0 Escherichia coli (strain K12) GenBank Gene Database J01710 GenBank Protein Database 147987 UniProtKB P0A884 UniProt Accession TYSY_ECOLI EC 2.1.1.45 TS TSase >Thymidylate synthase MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELL WFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLK NDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIAS YALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIF DYRFEDFEIEGYDPHPGIKAPVAI >795 bp ATGAAACAGTATTTAGAACTGATGCAAAAAGTGCTCGACGAAGGCACACAGAAAAACGAC CGTACCGGAACCGGAACGCTTTCCATTTTTGGTCATCAGATGCGTTTTAACCTGCAAGAT GGATTCCCGCTGGTGACAACTAAACGTTGCCACCTGCGTTCCATCATCCATGAACTGCTG TGGTTTCTGCAGGGCGACACTAACATTGCTTATCTACACGAAAACAATGTCACCATCTGG GACGAATGGGCCGATGAAAACGGCGACCTCGGGCCAGTGTATGGTAAACAGTGGCGCGCC TGGCCAACGCCAGATGGTCGTCATATTGACCAGATCACTACGGTACTGAACCAGCTGAAA AACGACCCGGATTCGCGCCGCATTATTGTTTCAGCGTGGAACGTAGGCGAACTGGATAAA ATGGCGCTGGCACCGTGCCATGCATTCTTCCAGTTCTATGTGGCAGACGGCAAACTCTCT TGCCAGCTTTATCAGCGCTCCTGTGACGTCTTCCTCGGCCTGCCGTTCAACATTGCCAGC TACGCGTTATTGGTGCATATGATGGCGCAGCAGTGCGATCTGGAAGTGGGTGATTTTGTC TGGACCGGTGGCGACACGCATCTGTACAGCAACCATATGGATCAAACTCATCTGCAATTA AGCCGCGAACCGCGTCCGCTGCCGAAGTTGATTATCAAACGTAAACCCGAATCCATCTTC GACTACCGTTTCGAAGACTTTGAGATTGAAGGCTACGATCCGCATCCGGGCATTAAAGCG CCGGTGGCTATCTAA PF00303 Thymidylat_synt function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function 5,10-methylenetetrahydrofolate-dependent methyltransferase activity function thymidylate synthase activity function catalytic activity process metabolism process pyrimidine nucleoside monophosphate biosynthesis process cellular metabolism process pyrimidine deoxyribonucleoside monophosphate biosynthesis process dTMP biosynthesis process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleotide metabolism process physiological process process pyrimidine nucleotide metabolism process pyrimidine nucleotide biosynthesis "
drug:Trabectedin	"Trabectedin, also referred as ET-743 during its development, is a marine derived antitumoral agent discovered in the Carribean tunicate _Ecteinascidia turbinata_ and now produced synthetically. Trabectedin has a unique mechanism of action. It binds to the minor groove of DNA interfering with cell division and genetic transcription processes and DNA repair machinery.It is approved for use in Europe, Russia and South Korea for the treatment of advanced soft tissue sarcoma. It is also undergoing clinical trials for the treatment of breast, prostate, and paediatric sarcomas. The European Commission and the U.S. Food and Drug Administration (FDA) have granted orphan drug status to trabectedin for soft tissue sarcomas and ovarian cancer."
drug:Tramadol	"A narcotic analgesic proposed for moderate to severe pain. It may be habituating. [PubChem] Tramadol is also prepared as a variable release capsules, marketed under the brand name ConZip. For example, a 150 mg capsule will contain 37.5 mg of the immediate release form and 112.5 mg of the extended release form. "
drug:Trametinib	"Trametinib dimethyl sulfoxide is a kinase inhibitor. Each 1-mg tablet contains 1.127 mg trametinib dimethyl sulfoxide equivalent to 1 mg of trametinib non-solvated parent. FDA approved on May 29, 2013. "
drug:Trandolapril	"Trandolapril is a non-sulhydryl prodrug that belongs to the angiotensin-converting enzyme (ACE) inhibitor class of medications. It is metabolized to its biologically active diacid form, trandolaprilat, in the liver. Trandolaprilat inhibits ACE, the enzyme responsible for the conversion of angiotensin I (ATI) to angiotensin II (ATII). ATII regulates blood pressure and is a key component of the renin-angiotensin-aldosterone system (RAAS). Trandolapril may be used to treat mild to moderate hypertension, to improve survival following myocardial infarction in clinically stable patients with left ventricular dysfunction, as an adjunct treatment for congestive heart failure, and to slow the rate of progression of renal disease in hypertensive individuals with diabetes mellitus and microalbuminuria or overt nephropathy. "
drug:Tranexamic Acid	"Antifibrinolytic hemostatic used in severe hemorrhage. [PubChem]"
drug:Trans-2-Phenylcyclopropylamine	"A propylamine formed from the cyclization of the side chain of amphetamine. This monoamine oxidase inhibitor is effective in the treatment of major depression, dysthymic disorder, and atypical depression. It also is useful in panic and phobic disorders. (From AMA Drug Evaluations Annual, 1994, p311)"
drug:Trans-6-(2-Phenylcyclopropyl)-Naphthalene-2-Carboxamidine	" experimental This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic Compounds Phenylpropanoids and Polyketides Stilbenes Naphthalenes Benzene and Substituted Derivatives Carboxamidines Polyamines acene naphthalene benzene polyamine carboxylic acid amidine amidine amine organonitrogen compound logP 4.06 ALOGPS logS -5.9 ALOGPS Water Solubility 3.95e-04 g/l ALOGPS logP 4.09 ChemAxon IUPAC Name 6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide ChemAxon Traditional IUPAC Name 6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide ChemAxon Molecular Weight 286.3703 ChemAxon Monoisotopic Weight 286.146998586 ChemAxon SMILES [H][C@]1(C[C@@]1([H])C1=CC2=CC=C(C=C2C=C1)C(N)=N)C1=CC=CC=C1 ChemAxon Molecular Formula C20H18N2 ChemAxon InChI InChI=1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1 ChemAxon InChIKey InChIKey=NQRIWXVAIWPBEM-OALUTQOASA-N ChemAxon Polar Surface Area (PSA) 49.87 ChemAxon Refractivity 101.21 ChemAxon Polarizability 33.82 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest basic) 11.32 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 448841 PubChem Substance 46508180 ChemSpider 395520 PDB 745 BE0000895 Urokinase-type plasminogen activator Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Urokinase-type plasminogen activator Involved in chemotaxis and signal transduction activity Specifically cleave the zymogen plasminogen to form the active enzyme plasmin PLAU 10q24 Secreted protein None 8.48 48526.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9052 GenAtlas PLAU GeneCards PLAU GenBank Gene Database X02419 GenBank Protein Database 1834524 UniProtKB P00749 UniProt Accession UROK_HUMAN EC 3.4.21.73 U-plasminogen activator uPA Urokinase-type plasminogen activator precursor >Urokinase-type plasminogen activator precursor MRALLARLLLCVLVVSDSKGSNELHQVPSNCDCLNGGTCVSNKYFSNIHWCNCPKKFGGQ HCEIDKSKTCYEGNGHFYRGKASTDTMGRPCLPWNSATVLQQTYHAHRSDALQLGLGKHN YCRNPDNRRRPWCYVQVGLKPLVQECMVHDCADGKKPSSPPEELKFQCGQKTLRPRFKII GGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLG RSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICL PSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKML CAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIR SHTKEENGLAL >1296 bp ATGAGAGCCCTGCTGGCGCGCCTGCTTCTCTGCGTCCTGGTCGTGAGCGACTCCAAAGGC AGCAATGAACTTCATCAAGTTCCATCGAACTGTGACTGTCTAAATGGAGGAACATGTGTG TCCAACAAGTACTTCTCCAACATTCACTGGTGCAACTGCCCAAAGAAATTCGGAGGGCAG CACTGTGAAATAGATAAGTCAAAAACCTGCTATGAGGGGAATGGTCACTTTTACCGAGGA AAGGCCAGCACTGACACCATGGGCCGGCCCTGCCTGCCCTGGAACTCTGCCACTGTCCTT CAGCAAACGTACCATGCCCACAGATCTGATGCTCTTCAGCTGGGCCTGGGGAAACATAAT TACTGCAGGAACCCAGACAACCGGAGGCGACCCTGGTGCTATGTGCAGGTGGGCCTAAAG CCGCTTGTCCAAGAGTGCATGGTGCATGACTGCGCAGATGGAAAAAAGCCCTCCTCTCCT CCAGAAGAATTAAAATTTCAGTGTGGCCAAAAGACTCTGAGGCCCCGCTTTAAGATTATT GGGGGAGAATTCACCACCATCGAGAACCAGCCCTGGTTTGCGGCCATCTACAGGAGGCAC CGGGGGGGCTCTGTCACCTACGTGTGTGGAGGCAGCCTCATGAGCCCTTGCTGGGTGATC AGCGCCACACACTGCTTCATTGATTACCCAAAGAAGGAGGACTACATCGTCTACCTGGGT CGCTCAAGGCTTAACTCCAACACGCAAGGGGAGATGAAGTTTGAGGTGGAAAACCTCATC CTACACAAGGACTACAGCGCTGACACGCTTGCTCACCACAACGACATTGCCTTGCTGAAG ATCCGTTCCAAGGAGGGCAGGTGTGCGCAGCCATCCCGGACTATACAGACCATCTGCCTG CCCTCGATGTATAACGATCCCCAGTTTGGCACAAGCTGTGAGATCACTGGCTTTGGAAAA GAGAATTCTACCGACTATCTCTATCCGGAGCAGCTGAAAATGACTGTTGTGAAGCTGATT TCCCACCGGGAGTGTCAGCAGCCCCACTACTACGGCTCTGAAGTCACCACCAAAATGCTG TGTGCTGCTGACCCACAGTGGAAAACAGATTCCTGCCAGGGAGACTCAGGGGGACCCCTC GTCTGTTCCCTCCAAGGCCGCATGACTTTGACTGGAATTGTGAGCTGGGGCCGTGGATGT GCCCTGAAGGACAAGCCAGGCGTCTACACGAGAGTCTCACACTTCTTACCCTGGATCCGC AGTCACACCAAGGAAGAGAATGGCCTGGCCCTCTGA PF00051 Kringle PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:Trans-O-Hydroxy-Alpha-Methyl Cinnamate	" experimental This compound belongs to the phenylpropanoic acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. Phenylpropanoic Acids Organic Compounds Phenylpropanoids and Polyketides Phenylpropanoic Acids Phenols and Derivatives Polyols Polyamines Enols Enolates Carboxylic Acids phenol derivative benzene polyol polyamine enolate enol carboxylic acid carboxylic acid derivative logP 1.65 ALOGPS logS -2 ALOGPS Water Solubility 1.97e+00 g/l ALOGPS logP 2.29 ChemAxon IUPAC Name (2R)-3-(2-hydroxyphenyl)-2-methylpropanoic acid ChemAxon Traditional IUPAC Name (2R)-3-(2-hydroxyphenyl)-2-methylpropanoic acid ChemAxon Molecular Weight 180.2005 ChemAxon Monoisotopic Weight 180.07864425 ChemAxon SMILES [H][C@@](C)(CC1=CC=CC=C1O)C(O)=O ChemAxon Molecular Formula C10H12O3 ChemAxon InChI InChI=1S/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1 ChemAxon InChIKey InChIKey=HGNFDPZASRDVLL-SSDOTTSWSA-N ChemAxon Polar Surface Area (PSA) 57.53 ChemAxon Refractivity 48.52 ChemAxon Polarizability 18.39 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.28 ChemAxon pKa (strongest basic) -6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 17754112 PubChem Substance 46504895 PDB OAC BE0003531 Chymotrypsinogen B Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Chymotrypsinogen B Preferential cleavage:Tyr-|-Xaa, Trp-|-Xaa, Phe-|-Xaa, Leu-|-Xaa CTRB1 16q23-q24.1 Secreted, extracellular space None 7.17 27870.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2521 GenAtlas CTRB1 GeneCards CTRB1 GenBank Gene Database BC005385 UniProtKB P17538 UniProt Accession CTRB1_HUMAN Contains: RecName: Chymotrypsin B chain A Contains: RecName: Chymotrypsin B chain B Contains: RecName: Chymotrypsin B chain C >Chymotrypsinogen B MAFLWLLSCWALLGTTFGCGVPAIHPVLSGLSRIVNGEDAVPGSWPWQVSLQDKTGFHFC GGSLISEDWVVTAAHCGVRTSDVVVAGEFDQGSDEENIQVLKIAKVFKNPKFSILTVNND ITLLKLATPARFSQTVSAVCLPSADDDFPAGTLCATTGWGKTKYNANKTPDKLQQAALPL LSNAECKKSWGRRITDVMICAGASGVSSCMGDSGGPLVCQKDGAWTLVGIVSWGSDTCST SSPGVYARVTKLIPWVQKILAAN PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:Tranylcypromine	"A propylamine formed from the cyclization of the side chain of amphetamine. This monoamine oxidase inhibitor is effective in the treatment of major depression, dysthymic disorder, and atypical depression. It also is useful in panic and phobic disorders. (From AMA Drug Evaluations Annual, 1994, p311)"
drug:Trastuzumab	"A recombinant IgG1 kappa, humanized monoclonal antibody that selectively binds with high affinity in a cell-based assay (Kd = 5 nM) to the extracellular domain of the human epidermal growth factor receptor protein. Produced in CHO cell culture.*"
drug:Travoprost	"Travoprost ophthalmic solution is a topical medication used for controlling the progression of glaucoma or ocular hypertension, by reducing intraocular pressure. It is a synthetic prostaglandin F2alpha analogue. [Wikipedia]"
drug:Trazodone	"A serotonin uptake inhibitor that is used as an antidepressive agent. It has been shown to be effective in patients with major depressive disorders and other subsets of depressive disorders. It is generally more useful in depressive disorders associated with insomnia and anxiety. This drug does not aggravate psychotic symptoms in patients with schizophrenia or schizoaffective disorders. (From AMA Drug Evaluations Annual, 1994, p309)"
drug:Trehalose-6-Phosphate	" 4484-88-2 experimental This compound belongs to the disaccharide phosphates. These are disaccharides in which a carbohydrate moiety bears a phosphate group. Disaccharide Phosphates Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Disaccharides Dihexoses O-glycosyl Compounds Organophosphate Esters Oxanes Organic Phosphoric Acids Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines o-glycosyl compound glycosyl compound oxane phosphoric acid ester organic phosphate secondary alcohol polyol 1,2-diol primary alcohol polyamine ether acetal alcohol logP -2.4 ALOGPS logS -1 ALOGPS Water Solubility 4.06e+01 g/l ALOGPS logP -4.8 ChemAxon IUPAC Name {[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxyphosphonic acid ChemAxon Molecular Weight 422.2764 ChemAxon Monoisotopic Weight 422.082541956 ChemAxon SMILES OC[C@@H]1O[C@H](O[C@H]2O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O ChemAxon Molecular Formula C12H23O14P ChemAxon InChI InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m0/s1 ChemAxon InChIKey InChIKey=LABSPYBHMPDTEL-JGZVXCDNSA-N ChemAxon Polar Surface Area (PSA) 236.06 ChemAxon Refractivity 79.21 ChemAxon Polarizability 36.07 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 13 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 1.22 ChemAxon pKa (strongest basic) -3.6 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon ChEBI 18283 PubChem Compound 46936379 PubChem Substance 46506650 KEGG Compound C00689 ChemSpider 1112 PDB T6P BE0001867 HTH-type transcriptional regulator TreR Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown HTH-type transcriptional regulator TreR Transcription Repressor of the treBC operon. Binds trehalose 6- phosphate as an inducer treR Cytoplasmic None 8.32 34531.0 Escherichia coli (strain K12) GenBank Gene Database U14003 GenBank Protein Database 537083 UniProtKB P36673 UniProt Accession TRER_ECOLI Trehalose operon repressor >HTH-type transcriptional regulator treR MQNRLTIKDIARLSGVGKSTVSRVLNNESGVSQLTRERVEAVMNQHGFSPSRSARAMRGQ SDKVVAIIVTRLDSLSENLAVQTMLPAFYEQGYDPIMMESQFSPQLVAEHLGVLKRRNID GVVLFGFTGITEEMLAHWQSSLVLLARDAKGFASVCYDDEGAIKILMQRLYDQGHRNISY LGVPHSDVTTGKRRHEAYLAFCKAHKLHPVAALPGLAMKQGYENVAKVITPETTALLCAT DTLALGASKYLQEQRIDTLQLASVGNTPLMKFLHPEIVTVDPGYAEAGRQAACQLIAQVT GRSEPQQIIIPATLS >948 bp ATGCAAAATCGGCTGACCATCAAAGATATCGCGCGCTTAAGCGGCGTGGGGAAATCTACA GTTTCCCGGGTGCTGAATAACGAAAGCGGCGTGAGCCAGCTCACCCGCGAGCGTGTTGAA GCAGTGATGAATCAGCATGGATTTTCCCCTTCCCGCTCTGCGCGCGCTATGCGTGGGCAA AGCGATAAAGTGGTCGCCATCATTGTTACCCGTCTGGATTCGTTGTCAGAAAATCTCGCC GTTCAAACCATGCTGCCAGCGTTCTATGAACAAGGTTACGACCCAATCATGATGGAAAGT CAGTTTTCCCCGCAATTAGTTGCCGAACATTTGGGAGTGCTGAAACGGCGTAATATCGAC GGCGTAGTGCTGTTCGGTTTTACTGGCATAACAGAAGAAATGTTAGCCCACTGGCAGTCA TCGCTGGTTCTGCTGGCGCGTGACGCAAAAGGCTTTGCTTCGGTCTGTTATGACGACGAA GGGGCAATCAAAATCCTGATGCAACGGCTGTATGACCAGGGGCATCGTAATATCAGTTAT CTCGGCGTGCCGCACAGTGACGTGACAACCGGTAAGCGACGTCACGAAGCCTACCTGGCG TTCTGCAAAGCGCATAAACTGCATCCCGTTGCCGCCCTGCCAGGGCTTGCTATGAAGCAA GGCTATGAGAACGTTGCAAAAGTGATTACGCCTGAAACTACCGCCTTACTGTGCGCAACC GACACGCTGGCACTTGGCGCAAGTAAATACCTGCAAGAGCAACGCATCGACACCTTGCAA CTGGCGAGCGTCGGTAATACGCCGTTAATGAAATTCCTCCATCCGGAGATCGTAACCGTA GATCCCGGTTACGCCGAAGCTGGACGCCAGGCGGCTTGCCAGTTGATCGCGCAGGTAACC GGGCGCAGCGAACCGCAACAAATCATCATCCCCGCCACCCTGTCCTGA PF00356 LacI PF00532 Peripla_BP_1 component intracellular component cell function nucleic acid binding function transcription factor activity function DNA binding function binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:Trencam-3,2-Hopo	" experimental This compound belongs to the salicylamides. These are carboxamide derivatives of salicylic acid. Salicylamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzoic Acid and Derivatives Benzamides Benzoyl Derivatives Catechols Primary Carboxylic Acid Amides Polyols Carboxylic Acids Polyamines Enols Enolates benzoyl 1,2-diphenol phenol derivative polyol carboxamide group primary carboxylic acid amide polyamine enolate enol carboxylic acid derivative carboxylic acid amine organonitrogen compound logP 0.42 ALOGPS logS -1.4 ALOGPS Water Solubility 6.71e+00 g/l ALOGPS logP 0.87 ChemAxon IUPAC Name 2,3-dihydroxybenzamide ChemAxon Traditional IUPAC Name trencam-3,2-hopo ChemAxon Molecular Weight 153.1354 ChemAxon Monoisotopic Weight 153.042593095 ChemAxon SMILES NC(=O)C1=CC=CC(O)=C1O ChemAxon Molecular Formula C7H7NO3 ChemAxon InChI InChI=1S/C7H7NO3/c8-7(11)4-2-1-3-5(9)6(4)10/h1-3,9-10H,(H2,8,11) ChemAxon InChIKey InChIKey=QCIDBNKTKNBPKM-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 83.55 ChemAxon Refractivity 39.1 ChemAxon Polarizability 14.14 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.32 ChemAxon pKa (strongest basic) -1.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 449146 PubChem Substance 46505284 PDB DB1 BE0001084 Neutrophil gelatinase-associated lipocalin Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Neutrophil gelatinase-associated lipocalin Involved in lipophilic molecule transport Transport of small lipophilic substances (Potential) LCN2 9q34 Secreted protein None 9.24 22588.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6526 GenAtlas LCN2 GeneCards LCN2 GenBank Gene Database X83006 GenBank Protein Database 929657 UniProtKB P80188 UniProt Accession NGAL_HUMAN 25 kDa alpha-2-microglobulin-related subunit of MMP-9 Lipocalin-2 Neutrophil gelatinase-associated lipocalin precursor NGAL Oncogene 24p3 p25 >Neutrophil gelatinase-associated lipocalin precursor MPLGLLWLGLALLGALHAQAQDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNA ILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGCQPGEFTLGNIKSY PGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLG LPENHIVFPVPIDQCIDG >597 bp ATGCCCCTAGGTCTCCTGTGGCTGGGCCTAGCCCTGTTGGGGGCTCTGCATGCCCAGGCC CAGGACTCCACCTCAGACCTGATCCCAGCCCCACCTCTGAGCAAGGTCCCTCTGCAGCAG AACTTCCAGGACAACCAATTCCAGGGGAAGTGGTATGTGGTAGGCCTGGCAGGGAATGCA ATTCTCAGAGAAGACAAAGACCCGCAAAAGATGTATGCCACCATCTATGAGCTGAAAGAA GACAAGAGCTACAATGTCACCTCCGTCCTGTTTAGGAAAAAGAAGTGTGACTACTGGATC AGGACTTTTGTTCCAGGTTGCCAGCCCGGCGAGTTCACGCTGGGCAACATTAAGAGTTAC CCTGGATTAACGAGTTACCTCGTCCGAGTGGTGAGCACCAACTACAACCAGCATGCTATG GTGTTCTTTAAGAAAGTTTCTCAAAACAGGGAGTACTTCAAGATCACCCTCTACGGGAGA ACCAAGGAGCTGACTTCGGAACTAAAGGAGAACTTCATCCGCTTCTCCAAATCTCTGGGC CTCCCTGAAAACCACATCGTCTTCCCTGTCCCAATCGACCAGTGTATCGACGGCTGA PF00061 Lipocalin function binding function transporter activity process physiological process process cellular physiological process process transport "
drug:Treprostinil	"Treprostinil is a synthetic analogue of prostacyclin, used to treat pulmonary hypertension. Treprostinil is marketed as Remodulin®. [Wikipedia]"
drug:Tretinoin	"Tretinoin, also known as all-trans-retinoic acid (ATRA), is a naturally occurring derivative of vitamin A (retinol). Retinoids such as tretinoin are important regulators of cell reproduction, proliferation, and differentiation and are used to treat acne and photodamaged skin and to manage keratinization disorders such as ichthyosis and keratosis follicularis. Tretinoin also represents the class of anticancer drugs called differentiating agents and is used in the treatment of acute promyelocytic leukemia (APL)."
drug:Tri-Chloro-Acetaldehyde	" experimental This compound belongs to the polyamines. These are compounds containing more than one amine group. Polyamines Organic Compounds Organonitrogen Compounds Amines Polyamines Enolates Organochlorides Alkyl Chlorides Aldehydes organochloride organohalogen alkyl halide alkyl chloride aldehyde logP 1.38 ALOGPS logS -1.7 ALOGPS Water Solubility 3.15e+00 g/l ALOGPS logP 1.37 ChemAxon IUPAC Name 2,2,2-trichloroacetaldehyde ChemAxon Traditional IUPAC Name tri-chloro-acetaldehyde ChemAxon Molecular Weight 147.388 ChemAxon Monoisotopic Weight 145.909297775 ChemAxon SMILES ClC(Cl)(Cl)C=O ChemAxon Molecular Formula C2HCl3O ChemAxon InChI InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H ChemAxon InChIKey InChIKey=HFFLGKNGCAIQMO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 17.07 ChemAxon Refractivity 27.23 ChemAxon Polarizability 10.43 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -8 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 6407 PubChem Substance 46506955 ChemSpider 13863645 PDB CLX "
drug:Triamcinolone	"A glucocorticoid given, as the free alcohol or in esterified form, orally, intramuscularly, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. (From Martindale, The Extra Pharmacopoeia, 30th ed, p739)"
drug:Triamterene	"A pteridine that is used as a mild diuretic. [PubChem]"
drug:Triazolam	"Withdrawn in the United Kingdom due to risk of psychiatric adverse drug reactions. This drug continues to be available in the U.S. Internationally, triazolam is a Schedule IV drug under the Convention on Psychotropic Substances."
drug:Triazolopyridine	" experimental Nicole Bru-Magniez, Jean-Marie Teulon, Michele Launay, "Novel aminoalkylthio derivatives of triazolopyridine or triazoloquinoline, the processes for their preparation, and drugs, useful especially as analgesics, in which they are present." U.S. Patent US4886805, issued March, 1979. This compound belongs to the triazolopyridines. These are compounds containing a triazole ring fused to a pyridine ring. Triazolopyridines Organic Compounds Heterocyclic Compounds Triazolopyridines 4,5-disubstituted Oxazoles Fluorobenzenes Aryl Fluorides Pyridines and Derivatives Triazoles Polyamines Organofluorides 4,5-disubstituted 1,3-oxazole fluorobenzene aryl fluoride benzene pyridine aryl halide azole oxazole triazole 1,2,4-triazole polyamine organofluoride organonitrogen compound organohalogen Anti-Bacterial Agents logP 3.77 ALOGPS logS -3.7 ALOGPS Water Solubility 7.05e-02 g/l ALOGPS logP 2.85 ChemAxon IUPAC Name 4-(4-fluorophenyl)-5-[3-(propan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,3-oxazole ChemAxon Traditional IUPAC Name triazolopyridine ChemAxon Molecular Weight 322.3363 ChemAxon Monoisotopic Weight 322.122989327 ChemAxon SMILES CC(C)C1=NN=C2C=CC(=CN12)C1=C(N=CO1)C1=CC=C(F)C=C1 ChemAxon Molecular Formula C18H15FN4O ChemAxon InChI InChI=1S/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3 ChemAxon InChIKey InChIKey=OVCXRBARSPBVMC-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 56.22 ChemAxon Refractivity 90.5 ChemAxon Polarizability 32.38 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 2.86 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 46746 PubChem Compound 5289514 PubChem Substance 46506220 ChemSpider 4451466 BindingDB 15414 PDB TZY BE0001019 Mitogen-activated protein kinase 14 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Mitogen-activated protein kinase 14 Involved in MAP kinase activity Responds to activation by environmental stress, pro- inflammatory cytokines and lipopolysaccharide (LPS) by phosphorylating a number of transcription factors, such as ELK1 and ATF2 and several downstream kinases, such as MAPKAPK2 and MAPKAPK5. Plays a critical role in the production of some cytokines, for example IL-6. May play a role in stabilization of EPO mRNA during hypoxic stress. Isoform Mxi2 activation is stimulated by mitogens and oxidative stress and only poorly phosphorylates ELK1 and ATF2. Isoform Exip may play a role in the early onset of apoptosis MAPK14 6p21.3-p21.2 Cytoplasm. Nucleus (By similarity) None 5.58 41294.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6876 GenAtlas MAPK14 GeneCards MAPK14 GenBank Gene Database L35263 GenBank Protein Database 603917 UniProtKB Q16539 UniProt Accession MK14_HUMAN CSAID-binding protein CSBP Cytokine suppressive anti-inflammatory drug-binding protein EC 2.7.11.24 MAP kinase MXI2 MAP kinase p38 alpha MAX-interacting protein 2 Mitogen-activated protein kinase p38 alpha SAPK2A >Mitogen-activated protein kinase 14 MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQ SIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQ KLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMT GYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVG TPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAA QALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES >1083 bp ATGTCTCAGGAGAGGCCCACGTTCTACCGGCAGGAGCTGAACAAGACAATCTGGGAGGTG CCCGAGCGTTACCAGAACCTGTCTCCAGTGGGCTCTGGCGCCTATGGCTCTGTGTGTGCT GCTTTTGACACAAAAACGGGGTTACGTGTGGCAGTGAAGAAGCTCTCCAGACCATTTCAG TCCATCATTCATGCGAAAAGAACCTACAGAGAACTGCGGTTACTTAAACATATGAAACAT GAAAATGTGATTGGTCTGTTGGACGTTTTTACACCTGCAAGGTCTCTGGAGGAATTCAAT GATGTGTATCTGGTGACCCATCTCATGGGGGCAGATCTGAACAACATTGTGAAATGTCAG AAGCTTACAGATGACCATGTTCAGTTCCTTATCTACCAAATTCTCCGAGGTCTAAAGTAT ATACATTCAGCTGACATAATTCACAGGGACCTAAAACCTAGTAATCTAGCTGTGAATGAA GACTGTGAGCTGAAGATTCTGGATTTTGGACTGGCTCGGCACACAGATGATGAAATGACA GGCTACGTGGCCACTAGGTGGTACAGGGCTCCTGAGATCATGCTGAACTGGATGCATTAC AACCAGACAGTTGATATTTGGTCAGTGGGATGCATAATGGCCGAGCTGTTGACTGGAAGA ACATTGTTTCCTGGTACAGACCATATTAACCAGCTTCAGCAGATTATGCGTCTGACAGGA ACACCCCCCGCTTATCTCATTAACAGGATGCCAAGCCATGAGGCAAGAAACTATATTCAG TCTTTGACTCAGATGCCGAAGATGAACTTTGCGAATGTATTTATTGGTGCCAATCCCCTG GCTGTCGACTTGCTGGAGAAGATGCTTGTATTGGACTCAGATAAGAGAATTACAGCGGCC CAAGCCCTTGCACATGCCTACTTTGCTCAGTACCACGATCCTGATGATGAACCAGTGGCC GATCCTTATGATCAGTCCTTTGAAAGCAGGGACCTCCTTATAGATGAGTGGAAAAGCCTG ACCTATGATGAAGTCATCAGCTTTGTGCCACCACCCCTTGACCAAGAAGAGATGGAGTCC TGA PF00069 Pkinase function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function receptor signaling protein serine/threonine kinase activity function nucleotide binding function MAP kinase activity function purine nucleotide binding process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification "
drug:Tribenuron Methyl	" experimental This compound belongs to the aminotriazines. These are organic compounds containing an amino group attached to a triazine ring. Aminotriazines Organic Compounds Heterocyclic Compounds Triazines Aminotriazines Alkyl Aryl Ethers Sulfonylureas Sulfonamides Sulfonyls Carboxylic Acid Esters Tertiary Amines Polyamines Enolates sulfonic acid derivative sulfonamide sulfonyl carboxylic acid ester tertiary amine carboxylic acid derivative ether polyamine enolate amine organonitrogen compound logP 0.67 ALOGPS logS -2.9 ALOGPS Water Solubility 5.40e-01 g/l ALOGPS logP 1.32 ChemAxon IUPAC Name methyl (1R,2S)-2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]amino}sulfonyl)cyclohexane-1-carboxylate ChemAxon Traditional IUPAC Name methyl (1R,2S)-2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]aminosulfonyl}cyclohexane-1-carboxylate ChemAxon Molecular Weight 401.438 ChemAxon Monoisotopic Weight 401.136904183 ChemAxon SMILES COC(=O)[C@H]1CCCC[C@@H]1S(=O)(=O)NC(=O)N(C)C1=NC(C)=NC(OC)=N1 ChemAxon Molecular Formula C15H23N5O6S ChemAxon InChI InChI=1S/C15H23N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h10-11H,5-8H2,1-4H3,(H,19,22)/t10-,11-/m0/s1 ChemAxon InChIKey InChIKey=YMXOXAPKZDWXLY-QWRGUYRKSA-N ChemAxon Polar Surface Area (PSA) 140.68 ChemAxon Refractivity 95.44 ChemAxon Polarizability 39.79 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.24 ChemAxon pKa (strongest basic) -1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46936745 PubChem Substance 46506226 PDB 1TB "
drug:Tribromomethane	" experimental This compound belongs to the polyamines. These are compounds containing more than one amine group. Polyamines Organic Compounds Organonitrogen Compounds Amines Polyamines Organobromides Alkyl Bromides organobromide organohalogen alkyl halide alkyl bromide logP 2.5 ALOGPS logS -2.1 ALOGPS Water Solubility 1.88e+00 g/l ALOGPS logP 2.28 ChemAxon IUPAC Name tribromomethane ChemAxon Traditional IUPAC Name tribromomethane ChemAxon Molecular Weight 252.731 ChemAxon Monoisotopic Weight 249.762837973 ChemAxon SMILES BrC(Br)Br ChemAxon Molecular Formula CHBr3 ChemAxon InChI InChI=1S/CHBr3/c2-1(3)4/h1H ChemAxon InChIKey InChIKey=DIKBFYAXUHHXCS-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 0 ChemAxon Refractivity 29.79 ChemAxon Polarizability 11.76 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5558 PubChem Substance 46508715 PDB MBR "
drug:Tricarballylic Acid	" experimental This compound belongs to the tricarboxylic acids and derivatives. These are organic compounds containing three carboxylic acid groups (or salt/ester derivatives thereof). Tricarboxylic Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Tricarboxylic Acids and Derivatives Dicarboxylic Acids and Derivatives Polyols Enolates Polyamines Carboxylic Acids succinic_acid polyol polyamine enolate carboxylic acid logP -0.56 ALOGPS logS -0.67 ALOGPS Water Solubility 3.78e+01 g/l ALOGPS logP -0.73 ChemAxon IUPAC Name propane-1,2,3-tricarboxylic acid ChemAxon Traditional IUPAC Name tricarballylic acid ChemAxon Molecular Weight 176.1241 ChemAxon Monoisotopic Weight 176.032087988 ChemAxon SMILES OC(=O)CC(CC(O)=O)C(O)=O ChemAxon Molecular Formula C6H8O6 ChemAxon InChI InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12) ChemAxon InChIKey InChIKey=KQTIIICEAUMSDG-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 111.9 ChemAxon Refractivity 34.38 ChemAxon Polarizability 14.79 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.59 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 14925 PubChem Substance 46507955 PDB TRC BE0004504 Aconitate hydratase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aconitate hydratase, mitochondrial ACO2 Human UniProtKB Q99798 UniProt Accession ACON_HUMAN "
drug:Trichlormethiazide	"A thiazide diuretic with properties similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p830)"
drug:Triclosan	"An aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. [ChEBI]"
drug:Tricosanoic Acid	" experimental This compound belongs to the straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Straight Chain Fatty Acids Organic Compounds Lipids Fatty Acids and Conjugates Straight Chain Fatty Acids Polyamines Enolates Carboxylic Acids enolate polyamine carboxylic acid carboxylic acid derivative logP 9.39 ALOGPS logS -7.1 ALOGPS Water Solubility 2.57e-05 g/l ALOGPS logP 9.37 ChemAxon IUPAC Name tricosanoic acid ChemAxon Traditional IUPAC Name tricosanoic acid ChemAxon Molecular Weight 354.6101 ChemAxon Monoisotopic Weight 354.349780716 ChemAxon SMILES CCCCCCCCCCCCCCCCCCCCCCC(O)=O ChemAxon Molecular Formula C23H46O2 ChemAxon InChI InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25) ChemAxon InChIKey InChIKey=XEZVDURJDFGERA-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 37.3 ChemAxon Refractivity 109.29 ChemAxon Polarizability 49.4 ChemAxon Rotatable Bond Count 21 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.95 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon ChEBI 42394 PubChem Compound 17085 PubChem Substance 46507803 PDB F23 BE0001503 Lipase 3 Yeast # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Lipase 3 Lipid transport and metabolism Triacylglycerol + H(2)O = diacylglycerol + a carboxylate LIP3 None 5.24 58755.0 Yeast GenBank Gene Database X66006 GenBank Protein Database 1325989 UniProtKB P32947 UniProt Accession LIP3_CANRU Cholesterol esterase EC 3.1.1.3 Lipase 3 precursor >Lipase 3 precursor MKLALALSLIASVAAAPTAKLANGDTITGLNAIINEAFLGIPFAEPPVGNLRFKDPVPYS GSLNGQKFTSYGPSCMQQNPEGTFEENLGKTALDLVMQSKVFQAVLPQSEDCLTINVVRP PGTKAGANLPVMLWIFGGGFEIGSPTIFPPAQMVTKSVLMGKPIIHVAVNYRVASWGFLA GDDIKAEGSGNAGLKDQRLGMQWVADNIAGFGGDPSKVTIFGESAGSMSVLCHLIWNDGD NTYKGKPLFRAGIMQSGAMVPSDPVDGTYGNEIYDLFVSSAGCGSASDKLACLRSASSDT LLDATNNTPGFLAYSSLRLSYLPRPDGKNITDDMYKLVRDGKYASVPVIIGDQNDEGTIF GLSSLNVTTNAQARAYFKQSFIHASDAEIDTLMAAYPQDITQGSPFDTGIFNAITPQFKR ISAVLGDLAFIHARRYFLNHFQGGTKYSFLSKQLSGLPIMGTFHANDIVWQDYLLGSGSV IYNNAFIAFATDLDPNTAGLLVNWPKYTSSSQSGNNLMMINALGLYTGKDNFRTAGYDAL MTNPSSFFV >1650 bp ATGAAGCTCGCTCTTGCGCTCCTGCTCATTGCCTCGGTGGCTGCCGCCCCCACCGCCAAG CTCGCCAACGGCGACACCATCACCGGTCTCAACGCCATCATCAACGAGGCGTTCCTCGGC ATTCCCTTTGCCGAGCCGCCGGTGGGCAACCTCCGCTTCAAGGACCCTGTGCCGTACTCT GGCTCGCTCAACGGCCAGAAGTTTACTCTGTACGGCCCGCTGTGCATGCAGCAGAACCCC GAGGGCACGTTTGAAGAGAACCTTGGCAAGACGGCACTCGACTTGGTGATGCAGTCCAAG GTGTTCCAGGCGGTGCTTCCCCAGAGTGAGGACTGCCTCACCATCAACGTGGTGCGGCCG CCGGGCACCAAGGCGGGCGCCAACCTCCCGGTCATGCTCTGGATCTTTGGCGGTGGGTTT GAGATCGGCAGCCCCACCATCTTCCCTCCCGCCCAGATGGTCACCAAGAGTGTGCTCATG GGCAAGCCCATCATCCACGTGGCCGTCAACTACCGTGTTGCCTCGTGGGGGTTCTTGGCT GGTGATGACATCAAGGCCGAGGGCAGCGGGAACGCCGGCTTGAAGGACCAGCGTTTGGGC ATGCAGTGGGTGGCAGACAACATTGCCGGGTTCGGCGGCGACCCGAGCAAGGTGACGATC TTTGGCGAGCTGGCGGGCAGCATGTCCGTGTTGTGCCACCTCATCTGGAACGACGGCGAC AACACGTACAAGGGCAAGCCGTTGTTCCGCGCGGGCATCATGCAGCTGGGAGCCATGGTG CCGCTGGACCCGGTGGACGGCACGTACGGCAACGAGATCTACGACCTCTTTGTCTCGAGT GCTGGCTGTGGCAGCGCCAGCGACAAGCTCGCGTGCTTGCGCAGTGCGCTGAGCGACACC TTGCTCGATGCCACCAACAACACTCCTGGGTTCTTGGCGTACTCCTCGTTGCGGTTGCTG TACCTTCCCCGGCCCGACGGCAAGAACATCACCGATGACATGTACAAGTTGGTGCGCGAC GGCAAGTATGCAAGCGTTCCCGTGATCATTGGCGACCAGAACGACGAGGGCACCATCTTT GGTCTCCTGCTGTTGAACGTGACCACGAATGCTCAGGCCCGTGCTTACTTCAAGCAGCTG TTCATCCACGCCAGCGACGCGGAGATCGACACCTTGATGGCGGCGTACCCCCAGGACATC ACCCAGGGTCTGCCGTTCGACACCGGCATCTTCAACGCAATCACCCCGCAGTTCAAGAGA ATCCTGGCGGTGCTCGGCGACCTTGCATTCATCCACGCCCGCCGCTACTTCCTCAACCAC TTCCAGGGCGGCACCAAGTACTCGTTCCTCCTGAAGCAGCTCCTGGGGTTGCCAATCATG GGCACCTTCCATGCCAACGACATTGTGTGGCAGGACTACTTGTTGGGAAGCGGCAGCGTC ATCTACAACAACGCGTTTATCGCGTTCGCCACCGACTTGGACCCCAACACCGCGGGGTTG TTGGTGAACTGGCCCAAGTACACCAGCAGCCTGCAGCTGGGCAACAACTTGATGATGATC AACGCCTTGGGCTTGTACACCGGCAAGGACAACTTCCGCACCGCTGGCTACGACGCGTTG ATGACCAACCCGCTGCTGTTCTTTGTGTAG PF00135 COesterase "
drug:Tricyclazole	" experimental This compound belongs to the benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-member ring with four carbon atoms, one nitrogen atom and one sulfur atom). Benzothiazoles Organic Compounds Heterocyclic Compounds Benzothiazoles Triazolothiazoles Toluenes Triazoles Thiazoles Polyamines triazolothiazole toluene benzene 1,2,4-triazole azole thiazole polyamine organonitrogen compound logP -0.63 ALOGPS logS -2.5 ALOGPS Water Solubility 6.63e-01 g/l ALOGPS logP 1.16 ChemAxon IUPAC Name 12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-5-ium ChemAxon Traditional IUPAC Name tricyclazole ChemAxon Molecular Weight 190.245 ChemAxon Monoisotopic Weight 190.043892961 ChemAxon SMILES CC1=CC=CC2=C1N1C=N[NH+]=C1S2 ChemAxon Molecular Formula C9H8N3S ChemAxon InChI InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3/p+1 ChemAxon InChIKey InChIKey=DQJCHOQLCLEDLL-UHFFFAOYSA-O ChemAxon Polar Surface Area (PSA) 31.44 ChemAxon Refractivity 64.27 ChemAxon Polarizability 19.29 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 0.84 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 449237 PubChem Substance 46504734 PDB BEA "
drug:Tridihexethyl	"Tridihexethyl is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract. Tridihexethyl is an antimuscarinic, anticholinergic drug. Tridihexethyl is no longer available in the US market. "
drug:Triethyl Phosphate	" experimental Karl-Heinz Mitschke, "Preparation of triethyl phosphate." U.S. Patent US20030100788, issued May 29, 2003. This compound belongs to the organophosphate esters. These are organic compounds containing phosphoric acid ester functional group. Organophosphate Esters Organic Compounds Organophosphorus Compounds Organic Phosphoric Acids and Derivatives Organophosphate Esters Organic Phosphoric Acids Polyamines polyamine logP 0.71 ALOGPS logS -1.1 ALOGPS Water Solubility 1.59e+01 g/l ALOGPS logP 1.18 ChemAxon IUPAC Name triethyl phosphate ChemAxon Traditional IUPAC Name triethyl phosphate ChemAxon Molecular Weight 182.1547 ChemAxon Monoisotopic Weight 182.07079548 ChemAxon SMILES CCOP(=O)(OCC)OCC ChemAxon Molecular Formula C6H15O4P ChemAxon InChI InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 ChemAxon InChIKey InChIKey=DQWPFSLDHJDLRL-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 44.76 ChemAxon Refractivity 42.34 ChemAxon Polarizability 17.86 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -9.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 45927 PubChem Compound 6535 PubChem Substance 46508829 ChemSpider 6287 PDB TEN BE0001535 Parathion hydrolase Flavobacterium sp. (strain ATCC 27551) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Parathion hydrolase Involved in zinc ion binding Has an unusual substrate specificity for synthetic organophosphate triesters and phosphorofluoridates. All of the phosphate triesters found to be substrates are synthetic compounds. The identity of any naturally occurring substrate for the enzyme is unknown. Has no detectable activity with phosphate monoesters or diesters and no activity as an esterase or protease. It catalyzes the hydrolysis of the insecticide paraoxon at a rate approaching the diffusion limit and thus appears to be optimally evolved for utilizing this synthetic substrate opd Cell membrane; peripheral membrane protein None 8.48 39004.0 Flavobacterium sp. (strain ATCC 27551) GenBank Gene Database M29593 GenBank Protein Database 148713 UniProtKB P0A433 UniProt Accession OPD_FLAS2 EC 3.1.8.1 Parathion hydrolase precursor Phosphotriesterase PTE >Parathion hydrolase precursor MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICG SSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAA DVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQ ELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYL TALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSN DWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSP TLRAS >1098 bp ATGCAAACGAGAAGGGTTGTGCTCAAGTCTGCGGCCGCCGCAGGAACTCTGCTCGGCGGC CTGGCTGGGTGCGCGAGCGTGGCTGGATCGATCGGCACAGGCGATCGGATCAATACCGTG CGCGGTCCTATCACAATCTCTGAAGCGGGTTTCACACTGACTCACGAGCACATCTGCGGC AGCTCGGCAGGATTCTTGCGTGCTTGGCCAGAGTTCTTCGGTAGCCGCAAAGCTCTAGCG GAAAAGGCTGTGAGAGGATTGCGCCGCGCCAGAGCGGCTGGCGTGCGAACGATTGTCGAT GTGTCGACTTTCGATATCGGTCGCGACGTCAGTTTATTGGCCGAGGTTTCGCGGGCTGCC GACGTTCATATCGTGGCGGCGACCGGCTTGTGGTTCGACCCGCCACTTTCGATGCGATTG AGGAGTGTAGAGGAACTCACACAGTTCTTCCTGCGTGAGATTCAATATGGCATCGAAGAC ACCGGAATTAGGGCGGGCATTATCAAGGTCGCGACCACAGGCAAGGCGACCCCCTTTCAG GAGTTAGTGTTAAAGGCGGCCGCCCGGGCCAGCTTGGCCACCGGTGTTCCGGTAACCACT CACACGGCAGCAAGTCAGCGCGATGGTGAGCAGCAGGCCGCCATTTTTGAGTCCGAAGGC TTGAGCCCCTCACGGGTTTGTATTGGTCACAGCGATGATACTGACGATTTGAGCTATCTC ACCGCCCTCGCTGCGCGCGGATACCTCATCGGTCTAGACCACATCCCGCACAGTGCGATT GGTCTAGAAGATAATGCGAGTGCATCAGCCCTCCTGGGCATCCGTTCGTGGCAAACACGG GCTCTCTTGATCAAGGCGCTCATCGACCAAGGCTACATGAAACAAATCCTCGTTTCGAAT GACTGGCTGTTCGGGTTTTCGAGCTATGTCACCAACATCATGGACGTGATGGATCGCGTG AACCCCGACGGGATGGCCTTCATTCCACTGAGAGTGATCCCATTCCTACGAGAGAAGGGC GTCCCACAGGAAACGCTGGCAGGCATCACTGTGACTAACCCGGCGCGGTTCTTGTCACCG ACCTTGCGGGCGTCATGA PF02126 PTE function ion binding function cation binding function transition metal ion binding function zinc ion binding function hydrolase activity, acting on ester bonds function binding function catalytic activity function hydrolase activity process catabolism process physiological process process metabolism BE0004036 Parathion hydrolase Brevundimonas diminuta # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Parathion hydrolase Involved in aryldialkylphosphatase activity Has an unusual substrate specificity for synthetic organophosphate triesters and phosphorofluoridates. All of the phosphate triesters found to be substrates are synthetic compounds. The identity of any naturally occurring substrate for the enzyme is unknown. Has no detectable activity with phosphate monoesters or diesters and no activity as an esterase or protease. It catalyzes the hydrolysis of the insecticide paraoxon at a rate approaching the diffusion limit and thus appears to be optimally evolved for utilizing this synthetic substrate opd Cell membrane None 8.48 39003.2 Brevundimonas diminuta GeneCards opd GenBank Gene Database M20392 GenBank Protein Database 151518 UniProtKB P0A434 UniProt Accession OPD_BREDI Phosphotriesterase PTE >Parathion hydrolase MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICG SSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAA DVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQ ELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYL TALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSN DWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSP TLRAS >978 bp GTAAGCAATCGCAAGGGGGCAGCATGCAAACGAGAAGGGTTGTGCTCAAGTCTGCGGCCG CGAGAACTCTGCTCGGCGGCCTGGCTGGGTGCGCGACGTGGCTGGATCGATCGGCACAGG CGATGCGATCAATACGTGCGCGTCCTATCACAATCTCTGAAGCGGGTTTCACACTGACTC ACGAGGACATCTCGGCAGCTCGGCAGGATTCTTGCGTGCTTGGCCAGAGTTCTTCGGTAG CGCAAAGCTCTAGCGGAAAAGGCTGTGAGAGGATTGCGCGCCAGAGCGGCTGGCGTGCGA ACGATTGTCGATGTGTCGACTTTCGATATCGGTCGCGACGTCAGTTTATTGGCCGAGGTT TCGCGGGCTGCCGACGTTCATATCTGGCGGCGACCGGCTTGTGGTTCGACCCGCCACTTT CGATGCGATTGAGGTATGTAGAGGAACTCACACTAGTTCTTCCTGCGGTGAGATTCAATA TGGCATCGAAGTACACCGGAATTAGGGCGGGCATTATCAAGGTCGCGACCACAGGCAAGG CGACCCCCTTTCAGGAGTTAGTGTTAAAGGCGGCCGCCCGGGCCAGCTTGGCCACCGGTG TTCCGGTAACCACTCACACGGCAGCAAGTCAGCGCGATGGTGAGCGAGGCAGGCCGCCAT TTTTGAGTCCGAAGCTTGAGCCCTCACGGGTTTGTATTGGTCACAGCGATGATACTGACG ATTTGAGCTATCTCACCGCCCTGCTGCGCGGATACCTCATCGGTCTAGACCACATCCCGC ACAGTGCGATTGGTCTAGAAGATAATGCGAGTGCATCACCGCTCCTGGGCATCCGTTCGT GGCAAACACGGGCTCTCTTGATCAAGGCGCTCATCGACCAAGGCTACATGAAACAAATCC TCGTTTCGAATGACTGGCTGTTCGGGTTTTCGAGCTATGTCACCAACATCATGGACGTGA TGGATCGCGTGAACCCCG PF02126 PTE function cation binding function transition metal ion binding function zinc ion binding function hydrolase activity, acting on ester bonds function binding function catalytic activity function hydrolase activity function ion binding process catabolism process physiological process process metabolism "
drug:Trifluoperazine	"A phenothiazine with actions similar to chlorpromazine. It is used as an antipsychotic and an antiemetic. [PubChem]"
drug:Trifluoro-thiamin phosphate	" experimental This compound belongs to the aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Aminopyrimidines play an important role in biological processes, since the pyrimidine ring is present in several vitamins, nucleic acids, and coenzymes. Aminopyrimidines and Derivatives Organic Compounds Heterocyclic Compounds Diazines Pyrimidines and Pyrimidine Derivatives 4,5-disubstituted Thiazoles Primary Aromatic Amines Organophosphate Esters Organic Phosphoric Acids Polyamines Alkyl Fluorides Organofluorides organic phosphate primary aromatic amine phosphoric acid ester thiazole azole polyamine organonitrogen compound amine organofluoride primary amine organohalogen alkyl halide alkyl fluoride FTP logP -0.25 ALOGPS logS -4.4 ALOGPS Water Solubility 1.78e-02 g/l ALOGPS logP -2.5 ChemAxon IUPAC Name 3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazol-3-ium ChemAxon Traditional IUPAC Name FTP ChemAxon Molecular Weight 397.29 ChemAxon Monoisotopic Weight 397.034721741 ChemAxon SMILES CC1=C(CCOP([O-])([O-])=O)SC=[N+]1CC1=CN=C(N=C1N)C(F)(F)F ChemAxon Molecular Formula C12H13F3N4O4PS ChemAxon InChI InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1 ChemAxon InChIKey InChIKey=ZIBIECXVPMYJCV-UHFFFAOYSA-M ChemAxon Polar Surface Area (PSA) 128.1 ChemAxon Refractivity 83.04 ChemAxon Polarizability 32.29 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 1.71 ChemAxon pKa (strongest basic) 0.71 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4631605 PubChem Substance 46509144 ChemSpider 3822061 PDB FTP BE0001327 Thiamine-phosphate synthase Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Thiamine-phosphate synthase Coenzyme transport and metabolism Condenses 4-methyl-5-(beta-hydroxyethyl)thiazole monophosphate (THZ-P) and 4-amino-5-hydroxymethyl pyrimidine pyrophosphate (HMP-PP) to form thiamine monophosphate (TMP) thiE None 4.99 23681.0 Bacillus subtilis (strain 168) GenBank Gene Database X73124 UniProtKB P39594 UniProt Accession THIE_BACSU EC 2.5.1.3 Thiamine-phosphate synthase TMP pyrophosphorylase TMP-PPase >Thiamine-phosphate pyrophosphorylase MTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQFREKGGDALTGEARIK FAEKAQAACREAGVPFIVNDDVELALNLKADGIHIGQEDANAKEVRAAIGDMILGVSAHT MSEVKQAEEDGADYVGLGPIYPTETKKDTRAVQGVSLIEAVRRQGISIPIVGIGGITIDN AAPVIQAGADGVSMISAISQAEDPESAARKFREEIQTYKTGR >669 bp ATGACTCGTATTTCTCGGGAAATGATGAAAGAGTTATTATCTGTATACTTCATTATGGGG TCAAACAATACGAAAGCCGATCCTGTTACAGTTGTACAAAAAGCGTTAAAAGGCGGTGCC ACCCTGTACCAGTTCCGTGAAAAAGGCGGGGATGCGCTGACAGGAGAGGCTCGGATTAAA TTTGCTGAAAAAGCGCAGGCAGCTTGCCGTGAAGCTGGTGTTCCGTTCATTGTCAATGAT GATGTGGAATTGGCTCTGAATCTGAAAGCTGATGGTATCCACATCGGCCAGGAAGACGCA AATGCGAAAGAGGTAAGAGCTGCCATAGGTGATATGATTCTCGGCGTTTCTGCCCATACG ATGTCTGAGGTGAAGCAAGCCGAAGAAGACGGAGCGGATTATGTCGGGCTTGGGCCGATC TATCCGACTGAAACGAAAAAAGATACGAGAGCGGTACAGGGTGTATCTCTTATCGAAGCA GTGCGCCGCCAAGGCATCAGCATTCCAATTGTCGGCATCGGCGGAATCACAATAGATAAT GCCGCACCTGTTATCCAAGCGGGGGCCGATGGCGTCAGTATGATCAGCGCCATCAGTCAG GCGGAGGATCCTGAGAGTGCTGCACGCAAGTTTCGTGAGGAAATTCAAACGTATAAAACA GGAAGATAA PF02581 TMP-TENI function ion binding function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function binding function metal ion binding function catalytic activity function thiamin-phosphate diphosphorylase activity function magnesium ion binding process vitamin metabolism process water-soluble vitamin metabolism process thiamin and derivative metabolism process thiamin metabolism process physiological process process metabolism process cellular metabolism process thiamin biosynthesis "
drug:Trifluoroacetonyl Coenzyme A	" experimental This compound belongs to the coenzyme a and derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. Coenzyme A and Derivatives Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Purine Ribonucleoside Diphosphates Glycoamino Acids and Derivatives Pentose Phosphates Beta Amino Acids and Derivatives Organic Pyrophosphates Monosaccharide Phosphates Purines and Purine Derivatives Aminopyrimidines and Derivatives Primary Aromatic Amines N-substituted Imidazoles Organophosphate Esters Organic Phosphoric Acids Tetrahydrofurans Oxolanes Secondary Alcohols Secondary Carboxylic Acid Amides Ketones Thioethers Ethers Enolates Carboxylic Acids Polyamines Organofluorides Alkyl Fluorides Aldehydes purine ribonucleoside diphosphate pentose-5-phosphate pentose phosphate glyco amino acid beta amino acid or derivative pentose monosaccharide monosaccharide phosphate organic pyrophosphate purine imidazopyrimidine aminopyrimidine n-substituted imidazole organic phosphate monosaccharide phosphoric acid ester primary aromatic amine pyrimidine tetrahydrofuran imidazole azole oxolane carboxamide group secondary carboxylic acid amide ketone secondary alcohol carboxylic acid polyamine ether carboxylic acid derivative enolate thioether primary amine amine organohalogen organofluoride carbonyl group alcohol organonitrogen compound alkyl halide alkyl fluoride aldehyde logP 0.21 ALOGPS logS -2.3 ALOGPS Water Solubility 4.21e+00 g/l ALOGPS logP -5.8 ChemAxon IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid ChemAxon Molecular Weight 877.569 ChemAxon Monoisotopic Weight 877.113157634 ChemAxon SMILES CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)C(F)(F)F ChemAxon Molecular Formula C24H37F3N7O17P3S ChemAxon InChI InChI=1S/C24H37F3N7O17P3S/c1-23(2,18(38)21(39)30-4-3-14(36)29-5-6-55-8-13(35)24(25,26)27)9-48-54(45,46)51-53(43,44)47-7-12-17(50-52(40,41)42)16(37)22(49-12)34-11-33-15-19(28)31-10-32-20(15)34/h10-12,16-18,22,37-38H,3-9H2,1-2H3,(H,29,36)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t12-,16+,17-,18-,22+/m0/s1 ChemAxon InChIKey InChIKey=XDIQTPZOIIYCTR-DBXDFDKESA-N ChemAxon Polar Surface Area (PSA) 363.63 ChemAxon Refractivity 178.18 ChemAxon Polarizability 74.01 ChemAxon Rotatable Bond Count 22 ChemAxon H Bond Acceptor Count 17 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 0.83 ChemAxon pKa (strongest basic) 4.95 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936270 PubChem Substance 46506152 ChemSpider 3817998 PDB COF BE0004459 Citrate synthase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Citrate synthase, mitochondrial CS Human UniProtKB O75390 UniProt Accession CISY_HUMAN "
drug:Trifluoroalanine	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Polyamines Carboxylic Acids Enolates Monoalkylamines Organofluorides Alkyl Fluorides polyamine enolate carboxylic acid organonitrogen compound amine primary amine organofluoride organohalogen primary aliphatic amine alkyl halide alkyl fluoride logP -1 ALOGPS logS -0.91 ALOGPS Water Solubility 1.76e+01 g/l ALOGPS logP -1.7 ChemAxon IUPAC Name (2R)-2-amino-3,3,3-trifluoropropanoic acid ChemAxon Traditional IUPAC Name trifluoroalanine ChemAxon Molecular Weight 143.0646 ChemAxon Monoisotopic Weight 143.019412992 ChemAxon SMILES N[C@H](C(O)=O)C(F)(F)F ChemAxon Molecular Formula C3H4F3NO2 ChemAxon InChI InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m1/s1 ChemAxon InChIKey InChIKey=HMJQKIDUCWWIBW-PVQJCKRUSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 21.2 ChemAxon Polarizability 8.84 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.02 ChemAxon pKa (strongest basic) 4.73 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 87122 PubChem Substance 46504500 PDB FLA "
drug:Trifluoroethanol	"A non-aqueous co-solvent that serves as tool to study protein folding. It is also used in various pharmaceutical, chemical and engineering applications. [PubChem]"
drug:Trifluorofurnesyl Diphosphate	" experimental This compound belongs to the sesquiterpenes. These are terpenes with three consecutive isoprene units. Sesquiterpenes Organic Compounds Lipids Prenol Lipids Sesquiterpenes Organic Pyrophosphates Isoprenoid Phosphates Organophosphate Esters Organic Phosphoric Acids Polyamines Organofluorides Alkyl Fluorides organic phosphate phosphoric acid ester polyamine organofluoride organohalogen alkyl halide alkyl fluoride logP 2.95 ALOGPS logS -3.7 ALOGPS Water Solubility 8.96e-02 g/l ALOGPS logP 3.98 ChemAxon IUPAC Name [({[(2Z,6E)-7,11-dimethyl-3-(trifluoromethyl)dodeca-2,6,10-trien-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid ChemAxon Traditional IUPAC Name {[(2Z,6E)-7,11-dimethyl-3-(trifluoromethyl)dodeca-2,6,10-trien-1-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid ChemAxon Molecular Weight 436.2975 ChemAxon Monoisotopic Weight 436.102760793 ChemAxon SMILES CC(C)=CCC\C(C)=C\CC\C(=C\CO[P@@](=O)(O)OP(O)(O)=O)C(F)(F)F ChemAxon Molecular Formula C15H25F3O7P2 ChemAxon InChI InChI=1S/C15H25F3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14(15(16,17)18)10-11-24-27(22,23)25-26(19,20)21/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,22,23)(H2,19,20,21)/b13-8+,14-10- ChemAxon InChIKey InChIKey=PXLMLAFPAPGGKK-GVCYOOEQSA-N ChemAxon Polar Surface Area (PSA) 113.29 ChemAxon Refractivity 97.66 ChemAxon Polarizability 38.8 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.77 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 449547 PubChem Substance 46504774 PDB FFF "
drug:Trifluoromethionine	" experimental Norio SHIBATA, Hiroyuki YASUI, "Simple preparation of trifluoromethionine and derivatives thereof." U.S. Patent US20110015433, issued January 20, 2011. This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Thioethers Polyamines Carboxylic Acids Enolates Monoalkylamines Organofluorides Alkyl Fluorides thioether enolate carboxylic acid polyamine organonitrogen compound amine primary amine organofluoride organohalogen primary aliphatic amine alkyl halide alkyl fluoride logP -1.9 ALOGPS logS -1.2 ALOGPS Water Solubility 1.28e+01 g/l ALOGPS logP -0.85 ChemAxon IUPAC Name (2S)-2-amino-4-[(trifluoromethyl)sulfanyl]butanoic acid ChemAxon Traditional IUPAC Name trifluoromethionine ChemAxon Molecular Weight 203.183 ChemAxon Monoisotopic Weight 203.02278381 ChemAxon SMILES N[C@@H](CCSC(F)(F)F)C(O)=O ChemAxon Molecular Formula C5H8F3NO2S ChemAxon InChI InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1 ChemAxon InChIKey InChIKey=YLJLTSVBCXYTQK-VKHMYHEASA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 37.81 ChemAxon Polarizability 15.85 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 1.59 ChemAxon pKa (strongest basic) 9.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 165196 PubChem Substance 46507751 PDB MF3 BE0002012 Methionine aminopeptidase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Methionine aminopeptidase Translation, ribosomal structure and biogenesis Removes the amino-terminal methionine from nascent proteins map Cytoplasmic None 5.83 29331.0 Escherichia coli (strain K12) GenBank Gene Database M15106 GenBank Protein Database 146727 UniProtKB P0AE18 UniProt Accession MAP1_ECOLI EC 3.4.11.18 MAP Peptidase M >Methionine aminopeptidase MAISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACL GYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTI MGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEE PQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVV TDNGCEILTLRKDDTIPAIISHDE >795 bp ATGGCTATCTCAATCAAGACCCCAGAAGATATCGAAAAAATGCGCGTCGCTGGCCGACTG GCTGCCGAAGTGCTGGAGATGATCGAACCGTATGTTAAACCGGGCGTCAGCACCGGCGAG CTGGATCGCATCTGTAATGATTACATTGTTAATGAACAACACGCGGTTTCTGCCTGCCTC GGCTATCACGGCTATCCGAAATCCGTTTGCATCTCTATTAATGAAGTGGTGTGCCACGGT ATCCCGGACGATGCTAAGCTGCTGAAAGATGGCGATATCGTTAACATTGATGTCACCGTA ATCAAAGATGGTTTCCACGGCGATACCTCGAAAATGTTTATCGTCGGTAAGCCGACCATC ATGGGCGAACGTCTGTGCCGCATCACGCAAGAAAGCCTGTACCTGGCGCTACGCATGGTA AAACCAGGCATTAATCTGCGCGAAATCGGTGCGGCGATTCAGAAATTTGTCGAAGCAGAA GGCTTCTCCGTCGTTCGTGAATATTGCGGACACGGTATTGGTCGCGGCTTCCATGAAGAA CCGCAGGTGCTGCACTATGACTCCCGTGAAACCAACGTCGTACTGAAACCTGGGATGACG TTCACCATCGAGCCAATGGTCAACGCGGGTAAAAAAGAGATCCGCACCATGAAAGATGGC TGGACGGTAAAAACCAAAGATCGCAGCTTGTCTGCACAATATGAGCATACTATTGTGGTG ACTGATAACGGCTGCGAAATTCTGACGCTACGCAAGGATGACACCATCCCGGCGATAATC TCGCACGACGAATAA PF00557 Peptidase_M24 function methionyl aminopeptidase activity function hydrolase activity function peptidase activity function metallopeptidase activity function exopeptidase activity function metalloexopeptidase activity function catalytic activity function aminopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0001537 Methionine--tRNA ligase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Methionine--tRNA ligase Translation, ribosomal structure and biogenesis Is required not only for elongation of protein synthesis but also for the initiation of all mRNA translation through initiator tRNA(fMet) aminoacylation metG Cytoplasm None 5.65 76255.0 Escherichia coli (strain K12) GenBank Gene Database K02671 GenBank Protein Database 146829 UniProtKB P00959 UniProt Accession SYM_ECOLI EC 6.1.1.10 Methionine--tRNA ligase MetRS >Methionyl-tRNA synthetase MTQVAKKILVTCALPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIM LKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFI KNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSG ATPVMRDSEHFFFDLPSFSEMLQAWTRSGALQEQVANKMQEWFESGLQQWDISRDAPYFG FEIPNAPGKYFYVWLDAPIGYMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIVY FHSLFWPAMLEGSNFRKPSNLFVHGYVTVNGAKMSKSRGTFIKASTWLNHFDADSLRYYY TAKLSSRIDDIDLNLEDFVQRVNADIVNKVVNLASRNAGFINKRFDGVLASELADPQLYK TFTDAAEVIGEAWESREFGKAVREIMALADLANRYVDEQAPWVVAKQEGRDADLQAICSM GINLFRVLMTYLKPVLPKLTERAEAFLNTELTWDGIQQPLLGHKVNPFKALYNRIDMRQV EALVEASKEEVKAAAAPVTGPLADDPIQETITFDDFAKVDLRVALIENAEFVEGSDKLLR LTLDLGGEKRNVFSGIRSAYPDPQALIGRHTIMVANLAPRKMRFGISEGMVMAAGPGGKD IFLLSPDAGAKPGHQVK >2034 bp ATGACTCAAGTCGCGAAGAAAATTCTGGTGACGTGCGCACTGCCGTACGCTAACGGCTCA ATCCACCTCGGCCATATGCTGGAGCACATCCAGGCTGATGTCTGGGTCCGTTACCAGCGA ATGCGCGGCCACGAGGTCAACTTCATCTGCGCCGACGATGCCCACGGTACACCGATCATG CTGAAAGCTCAGCAGCTTGGTATCACCCCGGAGCAGATGATTGGCGAAATGAGTCAGGAG CATCAGACTGATTTCGCAGGCTTTAACATCAGCTATGACAACTATCACTCGACGCACAGC GAAGAGAACCGCCAGTTGTCAGAACTTATCTACTCTCGCCTGAAAGAAAACGGTTTTATT AAAAACCGCACCATCTCTCAGCTGTACGATCCGGAAAAAGGGATGTTCCTGCCGGACCGT TTTGTGAAAGGCACCTGCCCGAAATGTAAATCCCCGGATCAATACGGCGATAACTGCGAA GTCTGCGGCGCGACCTACAGCCCGACTGAACTGATCGAGCCGAAATCGGTGGTTTCTGGC GCTACGCCGGTAATGCGTGATTCTGAACACTTCTTCTTTGATCTGCCCTCTTTCAGCGAA ATGTTGCAGGCATGGACCCGCAGCGGTGCGTTGCAGGAGCAGGTGGCAAATAAAATGCAG GAGTGGTTTGAATCTGGCCTGCAACAGTGGGATATCTCCCGCGACGCCCCTTACTTCGGT TTTGAAATTCCGAACGCGCCGGGCAAATATTTCTACGTCTGGCTGGACGCACCGATTGGC TACATGGGTTCTTTCAAGAATCTGTGCGACAAGCGCGGCGACAGCGTAAGCTTCGATGAA TACTGGAAGAAAGACTCCACCGCCGAGCTGTACCACTTCATCGGTAAAGATATTGTTTAC TTCCACAGCCTGTTCTGGCCTGCCATGCTGGAAGGCAGCAACTTCCGCAAGCCGTCCAAC CTGTTTGTTCATGGCTATGTGACGGTGAACGGCGCAAAGATGTCCAAGTCTCGCGGCACC TTTATTAAAGCCAGCACCTGGCTGAATCATTTTGACGCAGACAGCCTGCGTTACTACTAC ACTGCGAAACTCTCTTCGCGCATTGATGATATCGATCTCAACCTGGAAGATTTCGTTCAG CGTGTGAATGCCGATATCGTTAACAAAGTGGTTAACCTGGCCTCCCGTAATGCGGGCTTT ATCAACAAGCGTTTTGACGGCGTGCTGGCAAGCGAACTGGCTGACCCGCAGTTGTACAAA ACCTTCACTGATGCCGCTGAAGTGATTGGTGAAGCGTGGGAAAGCCGTGAATTTGGTAAA GCCGTGCGCGAAATCATGGCGCTGGCTGATCTGGCTAACCGCTATGTCGATGAACAGGCT CCGTGGGTGGTGGCGAAACAGGAAGGCCGCGATGCCGACCTGCAGGCAATTTGCTCAATG GGCATCAACCTGTTCCGCGTGCTGATGACTTACCTGAAGCCGGTACTGCCGAAACTGACC GAGCGTGCAGAAGCATTCCTCAATACGGAACTGACCTGGGATGGTATCCAGCAACCGCTG CTGGGCCACAAAGTGAATCCGTTCAAGGCGCTGTATAACCGCATCGATATGAGGCAGGTT GAAGCACTGGTGGAAGCCTCTAAAGAAGAAGTAAAAGCCGCTGCCGCGCCGGTAACTGGC CCGCTGGCAGATGATCCGATTCAGGAAACCATCACCTTTGACGACTTCGCTAAAGTTGAC CTGCGCGTGGCGCTGATTGAAAACGCAGAGTTTGTTGAAGGTTCTGACAAACTGCTGCGC CTGACGCTGGATCTCGGCGGTGAAAAACGCAATGTCTTCTCCGGTATTCGTTCTGCTTAC CCGGATCCGCAGGCACTGATTGGTCGTCACACCATTATGGTGGCTAACCTGGCACCACGT AAAATGCGCTTCGGTATCTCTGAAGGCATGGTGATGGCTGCCGGTCCTGGCGGGAAAGAT ATTTTCCTGCTAAGCCCGGATGCCGGTGCTAAACCGGGTCATCAGGTGAAATAA PF01588 tRNA_bind PF09334 tRNA-synt_1g component cell component intracellular component cytoplasm function RNA binding function tRNA binding function methionine-tRNA ligase activity function nucleotide binding function purine nucleotide binding function ligase activity function adenyl nucleotide binding function ligase activity, forming phosphoric ester bonds function RNA ligase activity function tRNA ligase activity function binding function ATP binding function catalytic activity function nucleic acid binding process tRNA aminoacylation for protein translation process cellular metabolism process macromolecule biosynthesis process macromolecule metabolism process protein biosynthesis process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process methionyl-tRNA aminoacylation process RNA metabolism process physiological process process tRNA metabolism process tRNA aminoacylation process metabolism "
drug:Triflupromazine	"A phenothiazine used as an antipsychotic agent and as an antiemetic. [PubChem]"
drug:Trifluridine	"An antiviral derivative of thymidine used mainly in the treatment of primary keratoconjunctivitis and recurrent epithelial keratitis due to herpes simplex virus. (From Martindale, The Extra Pharmacopoeia, 30th ed, p557)"
drug:Triflusal	"Approved by the European Stroke Organization, triflusal is recommended as lone therapy for the secondary prevention of atheroembotic stroke. Triflusal appears to be equally effective with a better safety profile than acetylsalicylic acid plus dypridamole and clopidogrel alone based on a double blind, randomized TACIP and TAPIRSS trials."
drug:Triglu-5-Formyl-Tetrahydrofolate	" experimental This compound belongs to the pteroic acids and derivatives. These are compounds that are composed of a pterin with a 4-aminobenzoic acid (or derviative) at the 6 position on the pteridine ring. Pteroic Acids and Derivatives Organic Compounds Heterocyclic Compounds Pteridines and Derivatives Pterins and Derivatives Hippuric Acid Derivatives N-acyl-alpha Amino Acids Benzoyl Derivatives Amino Fatty Acids Pyrimidones Primary Aromatic Amines Tertiary Carboxylic Acid Amides Polyols Tertiary Amines Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Secondary Amines Polyamines n-acyl-alpha-amino acid n-acyl-alpha amino acid or derivative hippurate alpha-amino acid or derivative benzamide benzoyl pyrimidone primary aromatic amine benzene pyrimidine tertiary carboxylic acid amide secondary carboxylic acid amide carboxamide group polyol tertiary amine secondary amine carboxylic acid derivative enolate carboxylic acid polyamine primary amine amine organonitrogen compound logP -1.8 ALOGPS logS -3.3 ALOGPS Water Solubility 3.68e-01 g/l ALOGPS logP -5.6 ChemAxon IUPAC Name (2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid ChemAxon Traditional IUPAC Name (2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid ChemAxon Molecular Weight 731.6673 ChemAxon Monoisotopic Weight 731.251082315 ChemAxon SMILES NC1=NC2=C(N(C=O)[C@H](CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1 ChemAxon Molecular Formula C30H37N9O13 ChemAxon InChI InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17+,18-,19-/m1/s1 ChemAxon InChIKey InChIKey=ZLOMJLIQXBKNHU-FCGDIQPGSA-N ChemAxon Polar Surface Area (PSA) 348.35 ChemAxon Refractivity 182.84 ChemAxon Polarizability 70.48 ChemAxon Rotatable Bond Count 19 ChemAxon H Bond Acceptor Count 17 ChemAxon H Bond Donor Count 11 ChemAxon pKa (strongest acidic) 2.34 ChemAxon pKa (strongest basic) 4.44 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936296 PubChem Substance 46506661 PDB TGF BE0000331 Serine hydroxymethyltransferase, cytosolic Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine hydroxymethyltransferase, cytosolic Amino acid transport and metabolism Interconversion of serine and glycine SHMT1 17p11.2 Cytoplasm None 7.77 53083.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10850 GenAtlas SHMT1 GeneCards SHMT1 GenBank Gene Database L11931 GenBank Protein Database 307422 UniProtKB P34896 UniProt Accession GLYC_HUMAN EC 2.1.2.1 Glycine hydroxymethyltransferase Serine methylase SHMT >Serine hydroxymethyltransferase, cytosolic MTMPVNGAHKDADLWSSHDKMLAQPLKDSDVEVYNIIKKESNRQRVGLELIASENFASRA VLEALGSCLNNKYSEGYPGQRYYGGTEFIDELETLCQKRALQAYKLDPQCWGVNVQPYSG SPANFAVYTALVEPHGRIMGLDLPDGGHLTHGFMTDKKKISATSIFFESMPYKVNPDTGY INYDQLEENARLFHPKLIIAGTSCYSRNLEYARLRKIADENGAYLMADMAHISGLVAAGV VPSPFEHCHVVTTTTHKTLRGCRAGMIFYRKGVKSVDPKTGKEILYNLESLINSAVFPGL QGGPHNHAIAGVAVALKQAMTLEFKVYQHQVVANCRALSEALTELGYKIVTGGSDNHLIL VDLRSKGTDGGRAEKVLEACSIACNKNTCPGDRSALRPSGLRLGTPALTSRGLLEKDFQK VAHFIHRGIELTLQIQSDTGVRATLKEFKERLAGDKYQAAVQALREEVESFASLFPLPGL PDF >1452 bp ATGACGATGCCAGTCAACGGGGCCCACAAGGATGCTGACCTGTGGTCCTCACATGACAAG ATGCTGGCACAACCCCTCAAAGACAGTGATGTTGAGGTTTACAACATCATTAAGAAGGAG AGTAACCGGCAGAGGGTTGGATTGGAGCTGATTGCCTCGGAGAATTTCGCCAGCCGAGCA GTTTTGGAGGCCCTAGGCTCTTGCTTAAATAACAAATACTCTGAGGGGTACCCGGGCCAG AGATACTATGGCGGGACTGAGTTTATTGATGAACTGGAGACCCTCTGTCAGAAGCGAGCC CTGCAGGCCTATAAGCTGGACCCACAGTGCTGGGGGGTCAACGTCCAGCCCTACTCAGGC TCCCCTGCAAACTTTGCTGTGTACACTGCCCTGGTGGAACCCCATGGGCGCATCATGGGC CTGGACCTTCCGGATGGGGGCCACCTGACCCATGGGTTCATGACAGACAAGAAGAAAATC TCTGCCACGTCCATCTTCTTTGAATCTATGCCCTACAAGGTGAACCCAGATACTGGCTAC ATCAACTATGACCAGCTGGAGGAGAACGCACGCCTCTTCCACCCGAAGCTGATCATCGCA GGAACCAGCTGCTACTCCCGAAACCTGGAATATGCCCGGCTACGGAAGATTGCAGATGAG AACGGGGCGTATCTCATGGCGGACATGGCTCACATCAGCGGGCTGGTGGCGGCTGGCGTG GTGCCCTCCCCATTTGAACACTGCCATGTGGTGACCACCACCACTCACAAGACCCTGCGA GGCTGCCGAGCTGGCATGATCTTCTACAGGAAAGGAGTGAAAAGTGTGGATCCCAAGACT GGCAAAGAGATTCTGTACAACCTGGAGTCTCTTATCAATTCTGCTGTGTTCCCTGGCCTG CAGGGAGGTCCCCACAACCACGCCATTGCTGGGGTTGCTGTGGCACTGAAGCAAGCTATG ACTCTGGAATTTAAAGTTTATCAACACCAGGTGGTGGCCAACTGCAGGGCTCTGTCTGAG GCCCTGACGGAGCTGGGCTACAAAATAGTCACAGGTGGTTCTGACAACCATTTGATCCTT GTGGATCTCCGTTCCAAAGGCACAGATGGTGGAAGGGCTGAGAAGGTGCTAGAAGCCTGT TCTATTGCCTGCAACAAGAACACCTGTCCAGGTGACAGAAGCGCTCTGCGGCCCAGTGGA CTGCGGCTGGGGACCCCAGCACTGACGTCCCGTGGACTTTTGGAAAAAGACTTCCAAAAA GTAGCCCACTTTATTCACAGAGGGATAGAGCTGACCCTGCAGATCCAGAGCGACACTGGT GTCAGAGCCACCCTGAAAGAGTTCAAGGAGAGACTGGCAGGGGATAAGTACCAGGCGGCC GTGCAGGCTCTCCGGGAGGAGGTTGAGAGCTTCGCCTCTCTCTTCCCTCTGCCTGGCCTG CCTGACTTCTAA PF00464 SHMT function transferase activity function transferase activity, transferring one-carbon groups function methyltransferase activity function catalytic activity function glycine hydroxymethyltransferase activity process amino acid and derivative metabolism process serine family amino acid metabolism process glycine metabolism process physiological process process L-serine metabolism process metabolism process cellular metabolism process amino acid metabolism "
drug:Trihexyphenidyl	"One of the centrally acting muscarinic antagonists used for treatment of parkinsonian disorders and drug-induced extrapyramidal movement disorders and as an antispasmodic. [PubChem]"
drug:Trihydroxyantimonite(Iii)	" experimental This compound belongs to the metalloid oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a metalloid. Metalloid Oxides Inorganic Compounds Mixed Metal/Non-metal Compounds Metalloid Organides Metalloid Oxides logP -1.6 ChemAxon IUPAC Name stiborous acid ChemAxon Traditional IUPAC Name trihydroxyantimonite(iii) ChemAxon Molecular Weight 172.78 ChemAxon Monoisotopic Weight 171.912037006 ChemAxon SMILES O[Sb](O)O ChemAxon Molecular Formula H3O3Sb ChemAxon InChI InChI=1S/3H2O.Sb/h3*1H2;/q;;;+3/p-3 ChemAxon InChIKey InChIKey=SZOADBKOANDULT-UHFFFAOYSA-K ChemAxon Polar Surface Area (PSA) 60.69 ChemAxon Refractivity 7.69 ChemAxon Polarizability 5.76 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 18.37 ChemAxon pKa (strongest basic) -0.85 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 30296 PubChem Compound 6338574 PubChem Substance 46508201 ChemSpider 13766310 PDB SBO BE0001885 Arsenical pump-driving ATPase Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Arsenical pump-driving ATPase Inorganic ion transport and metabolism Anion-transporting ATPase. Catalyzes the extrusion of the oxyanions arsenite, antimonite and arsenate. Maintenance of a low intracellular concentration of oxyanion produces resistance to the toxic agents arsA Cytoplasmic None 5.64 63189.0 Escherichia coli GenBank Gene Database J02591 GenBank Protein Database 151857 UniProtKB P08690 UniProt Accession ARSA1_ECOLX Arsenical resistance ATPase Arsenite-translocating ATPase Arsenite-transporting ATPase EC 3.6.3.16 >Arsenical pump-driving ATPase MQFLQNIPPYLFFTGKGGVGKTSISCATAIRLAEQGKRVLLVSTDPASNVGQVFSQTIGI TIQAIASVPGLSALEIDPQAAAQQYRARIVDPIKGVLPDDVVSSINEQLSGACTTEIAAF DEFTGLLTDASLLTRFDHIIFDTAPTGHTIRLLQLPGAWSSFIDSNPEGASCLGPMAGLE KQREQYAYAVEALSDPKRTRLVLVARLQKSTLQEVARTHLELAAIGLKNQYLVINGVLPK TEAANDTLAAAIWEREQEALANLPADLAGLPTDTLFLQPVNMVGVSALSRLLSTQPVASP SSDEYLQQRPDIPSLSALVDDIARNEHGLIMLMGKGGVGKTTMAAAIAVRLADMGFDVHL TTSDPAAHLSMTLNGSLNNLQVSRIDPHEETERYRQHVLETKGKELDEAGKRLLEEDLRS PCTEEIAVFQAFSRVIREAGKRFVVMDTAPTGHTLLLLDATGAYHREIAKKMGEKGHFTT PMMLLQDPERTKVLLVTLPETTPVLEAANLQADLERAGIHPWGWIINNSLSIADTRSPLL RMRAQQELPQIESVKRQHASRVALVPVLASEPTGIDKLKQLAG >1752 bp ATGCAATTCTTACAGAATATCCCCCCTTATCTGTTTTTTACGGGTAAAGGAGGCGTGGGT AAAACCTCTATTTCCTGCGCCACGGCGATCCGTCTGGCAGAACAGGGGAAACGGGTGCTG CTGGTCAGTACCGATCCGGCCTCAAACGTAGGCCAGGTGTTTAGCCAGACGATTGGCATT ACCATTCAGGCAATAGCCTCTGTTCCTGGATTGTCGGCTCTTGAGATTGATCCTCAGGCT GCTGCACAACAGTACCGGGCCAGAATCGTTGACCCTATTAAAGGCGTCCTGCCTGATGAC GTTGTTTCCAGCATCAACGAACAACTGTCAGGTGCATGCACAACAGAGATTGCGGCTTTT GATGAATTTACCGGATTACTGACAGATGCCTCTCTGCTGACGCGGTTTGACCATATCATT TTTGATACCGCGCCGACGGGTCACACCATTCGCCTTCTGCAGTTGCCGGGCGCCTGGAGT AGCTTTATTGACAGCAATCCCGAGGGCGCGTCCTGTCTCGGCCCAATGGCGGGGCTGGAA AAGCAGCGTGAACAGTATGCCTATGCTGTTGAAGCGTTGTCTGATCCAAAGCGTACCCGA CTGGTATTAGTTGCTCGTCTGCAAAAATCCACGTTGCAGGAAGTCGCCCGGACTCATCTG GAACTTGCCGCCATCGGCCTTAAAAATCAGTACCTGGTTATTAATGGCGTTCTGCCCAAA ACTGAAGCGGCAAACGATACACTGGCTGCTGCAATATGGGAGCGTGAACAGGAGGCGCTG GCCAATCTTCCCGCTGATCTTGCAGGTTTGCCAACTGACACATTATTTCTCCAGCCGGTC AATATGGTCGGTGTGTCTGCGCTCAGCAGGCTTCTCTCCACTCAGCCTGTAGCGTCGCCA TCCTCGGATGAATACCTGCAACAGCGGCCTGATATTCCGTCACTTTCTGCGTTGGTTGAT GATATTGCCCGTAATGAACATGGCCTGATTATGCTGATGGGTAAAGGTGGCGTGGGGAAA ACCACGATGGCTGCTGCCATTGCTGTCAGGCTGGCCGACATGGGATTTGATGTCCATCTG ACAACATCTGATCCTGCGGCGCATCTCAGCATGACCCTGAACGGTAGCCTTAACAACCTG CAGGTCAGCAGGATCGATCCTCACGAGGAAACGGAACGCTATCGTCAGCATGTTCTTGAA ACAAAGGGAAAAGAACTGGACGAAGCGGGAAAACGCCTGCTGGAAGAGGACTTACGCTCA CCTTGCACTGAGGAAATTGCTGTTTTCCAGGCCTTTTCACGGGTGATTCGTGAAGCGGGT AAACGTTTCGTGGTGATGGATACGGCTCCGACCGGACACACGCTGTTGCTGCTGGATGCT ACAGGCGCGTACCACCGCGAAATTGCGAAGAAAATGGGAGAAAAAGGCCATTTCACCACA CCGATGATGCTGCTTCAGGATCCGGAGCGCACTAAAGTGTTACTGGTCACGCTGCCGGAA ACCACGCCCGTGCTTGAAGCGGCAAATTTACAGGCCGACCTTGAGCGTGCAGGCATTCAC CCCTGGGGCTGGATTATCAATAACAGCCTTTCCATTGCGGATACCCGTTCGCCACTGCTT CGTATGCGGGCACAACAGGAACTTCCGCAGATAGAGAGCGTTAAACGCCAGCACGCCAGC CGTGTCGCTCTTGTTCCCGTACTGGCGTCAGAACCAACCGGCATCGACAAACTCAAACAA CTTGCTGGGTAA PF02374 ArsA_ATPase component cell component membrane function nucleotide binding function pyrophosphatase activity function purine nucleotide binding function nucleoside-triphosphatase activity function adenyl nucleotide binding function binding function ATP binding function catalytic activity function hydrolase activity, acting on acid anhydrides function hydrolase activity function hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides process transport process ion transport process physiological process process cellular physiological process process anion transport "
drug:Trihydroxyarsenite(Iii)	" experimental This compound belongs to the metalloid oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a metalloid. Metalloid Oxides Inorganic Compounds Mixed Metal/Non-metal Compounds Metalloid Organides Metalloid Oxides logP -0.86 ChemAxon IUPAC Name arsorous acid ChemAxon Traditional IUPAC Name trihydroxyarsenite(iii) ChemAxon Molecular Weight 125.9436 ChemAxon Monoisotopic Weight 125.929815379 ChemAxon SMILES O[As](O)O ChemAxon Molecular Formula AsH3O3 ChemAxon InChI InChI=1S/AsH3O3/c2-1(3)4/h2-4H ChemAxon InChIKey InChIKey=GCPXMJHSNVMWNM-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 60.69 ChemAxon Refractivity 7.69 ChemAxon Polarizability 6.27 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 6.84 ChemAxon pKa (strongest basic) -6.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 49900 PubChem Compound 545 PubChem Substance 46508436 ChemSpider 530 PDB TAS BE0001885 Arsenical pump-driving ATPase Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Arsenical pump-driving ATPase Inorganic ion transport and metabolism Anion-transporting ATPase. Catalyzes the extrusion of the oxyanions arsenite, antimonite and arsenate. Maintenance of a low intracellular concentration of oxyanion produces resistance to the toxic agents arsA Cytoplasmic None 5.64 63189.0 Escherichia coli GenBank Gene Database J02591 GenBank Protein Database 151857 UniProtKB P08690 UniProt Accession ARSA1_ECOLX Arsenical resistance ATPase Arsenite-translocating ATPase Arsenite-transporting ATPase EC 3.6.3.16 >Arsenical pump-driving ATPase MQFLQNIPPYLFFTGKGGVGKTSISCATAIRLAEQGKRVLLVSTDPASNVGQVFSQTIGI TIQAIASVPGLSALEIDPQAAAQQYRARIVDPIKGVLPDDVVSSINEQLSGACTTEIAAF DEFTGLLTDASLLTRFDHIIFDTAPTGHTIRLLQLPGAWSSFIDSNPEGASCLGPMAGLE KQREQYAYAVEALSDPKRTRLVLVARLQKSTLQEVARTHLELAAIGLKNQYLVINGVLPK TEAANDTLAAAIWEREQEALANLPADLAGLPTDTLFLQPVNMVGVSALSRLLSTQPVASP SSDEYLQQRPDIPSLSALVDDIARNEHGLIMLMGKGGVGKTTMAAAIAVRLADMGFDVHL TTSDPAAHLSMTLNGSLNNLQVSRIDPHEETERYRQHVLETKGKELDEAGKRLLEEDLRS PCTEEIAVFQAFSRVIREAGKRFVVMDTAPTGHTLLLLDATGAYHREIAKKMGEKGHFTT PMMLLQDPERTKVLLVTLPETTPVLEAANLQADLERAGIHPWGWIINNSLSIADTRSPLL RMRAQQELPQIESVKRQHASRVALVPVLASEPTGIDKLKQLAG >1752 bp ATGCAATTCTTACAGAATATCCCCCCTTATCTGTTTTTTACGGGTAAAGGAGGCGTGGGT AAAACCTCTATTTCCTGCGCCACGGCGATCCGTCTGGCAGAACAGGGGAAACGGGTGCTG CTGGTCAGTACCGATCCGGCCTCAAACGTAGGCCAGGTGTTTAGCCAGACGATTGGCATT ACCATTCAGGCAATAGCCTCTGTTCCTGGATTGTCGGCTCTTGAGATTGATCCTCAGGCT GCTGCACAACAGTACCGGGCCAGAATCGTTGACCCTATTAAAGGCGTCCTGCCTGATGAC GTTGTTTCCAGCATCAACGAACAACTGTCAGGTGCATGCACAACAGAGATTGCGGCTTTT GATGAATTTACCGGATTACTGACAGATGCCTCTCTGCTGACGCGGTTTGACCATATCATT TTTGATACCGCGCCGACGGGTCACACCATTCGCCTTCTGCAGTTGCCGGGCGCCTGGAGT AGCTTTATTGACAGCAATCCCGAGGGCGCGTCCTGTCTCGGCCCAATGGCGGGGCTGGAA AAGCAGCGTGAACAGTATGCCTATGCTGTTGAAGCGTTGTCTGATCCAAAGCGTACCCGA CTGGTATTAGTTGCTCGTCTGCAAAAATCCACGTTGCAGGAAGTCGCCCGGACTCATCTG GAACTTGCCGCCATCGGCCTTAAAAATCAGTACCTGGTTATTAATGGCGTTCTGCCCAAA ACTGAAGCGGCAAACGATACACTGGCTGCTGCAATATGGGAGCGTGAACAGGAGGCGCTG GCCAATCTTCCCGCTGATCTTGCAGGTTTGCCAACTGACACATTATTTCTCCAGCCGGTC AATATGGTCGGTGTGTCTGCGCTCAGCAGGCTTCTCTCCACTCAGCCTGTAGCGTCGCCA TCCTCGGATGAATACCTGCAACAGCGGCCTGATATTCCGTCACTTTCTGCGTTGGTTGAT GATATTGCCCGTAATGAACATGGCCTGATTATGCTGATGGGTAAAGGTGGCGTGGGGAAA ACCACGATGGCTGCTGCCATTGCTGTCAGGCTGGCCGACATGGGATTTGATGTCCATCTG ACAACATCTGATCCTGCGGCGCATCTCAGCATGACCCTGAACGGTAGCCTTAACAACCTG CAGGTCAGCAGGATCGATCCTCACGAGGAAACGGAACGCTATCGTCAGCATGTTCTTGAA ACAAAGGGAAAAGAACTGGACGAAGCGGGAAAACGCCTGCTGGAAGAGGACTTACGCTCA CCTTGCACTGAGGAAATTGCTGTTTTCCAGGCCTTTTCACGGGTGATTCGTGAAGCGGGT AAACGTTTCGTGGTGATGGATACGGCTCCGACCGGACACACGCTGTTGCTGCTGGATGCT ACAGGCGCGTACCACCGCGAAATTGCGAAGAAAATGGGAGAAAAAGGCCATTTCACCACA CCGATGATGCTGCTTCAGGATCCGGAGCGCACTAAAGTGTTACTGGTCACGCTGCCGGAA ACCACGCCCGTGCTTGAAGCGGCAAATTTACAGGCCGACCTTGAGCGTGCAGGCATTCAC CCCTGGGGCTGGATTATCAATAACAGCCTTTCCATTGCGGATACCCGTTCGCCACTGCTT CGTATGCGGGCACAACAGGAACTTCCGCAGATAGAGAGCGTTAAACGCCAGCACGCCAGC CGTGTCGCTCTTGTTCCCGTACTGGCGTCAGAACCAACCGGCATCGACAAACTCAAACAA CTTGCTGGGTAA PF02374 ArsA_ATPase component membrane component cell function binding function ATP binding function catalytic activity function hydrolase activity, acting on acid anhydrides function hydrolase activity function hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides function nucleotide binding function pyrophosphatase activity function purine nucleotide binding function nucleoside-triphosphatase activity function adenyl nucleotide binding process ion transport process physiological process process cellular physiological process process anion transport process transport BE0001321 Arsenate reductase Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Arsenate reductase Inorganic ion transport and metabolism Reduction of arsenate [As(V)] to arsenite [As(III)]. This protein expands the substrate specificity of arsAB pump which can extrude arsenite and antimonite to allow for arsenate pumping and resistance arsC None 4.99 15831.0 Escherichia coli GenBank Gene Database J02591 GenBank Protein Database 151859 UniProtKB P08692 UniProt Accession ARSC1_ECOLX Arsenical pump modifier EC 1.20.4.1 >Arsenate reductase MSNITIYHNPACGTSRNTLEMIRNSGTEPTIILYLENPPSRDELVKLIADMGISVRALLR KNVEPYEQLGLAEDKFTDDQLIDFMLQHPILINRPIVVTPLGTRLCRPSEVVLDILQDAQ KGAFTKEDGEKVVDEAGKRLK >426 bp ATGAGCAACATCACTATTTATCATAACCCAGCCTGCGGCACCTCGCGTAATACGCTGGAG ATGATCCGCAACAGCGGTACCGAGCCGACCATTATTCTTTACCTTGAAAACCCGCCTTCG AGGGATGAGCTGGTTAAACTTATTGCCGATATGGGTATTTCAGTACGAGCGCTGCTGCGT AAAAACGTTGAACCTTACGAGCAACTGGGTCTTGCAGAAGATAAATTTACTGACGATCAG CTCATCGACTTTATGTTGCAACACCCAATTCTGATTAACCGTCCGATCGTGGTTACGCCG CTGGGAACCAGACTGTGCCGTCCTTCTGAAGTGGTTCTGGATATCCTACAGGATGCGCAG AAAGGGGCTTTCACTAAGGAAGACGGTGAAAAAGTCGTTGATGAAGCAGGAAAACGGCTG AAATAA PF03960 ArsC function catalytic activity function oxidoreductase activity function arsenate reductase activity function arsenate reductase (glutaredoxin) activity process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport "
drug:Trilostane	"Trilostane is an inhibitor of 3 beta-hydroxysteroid dehydrogenase used in the treatment of Cushing's syndrome. It was withdrawn from the United States market in April 1994. [Wikipedia]"
drug:Trimethadione	"An anticonvulsant effective in absence seizures, but generally reserved for refractory cases because of its toxicity. (From AMA Drug Evaluations Annual, 1994, p378)"
drug:Trimethaphan	"A nicotinic antagonist that has been used as a ganglionic blocker in hypertension, as an adjunct to anesthesia, and to induce hypotension during surgery. [PubChem]"
drug:Trimethobenzamide	"Trimethobenzamide is a novel antiemetic which prevents nausea and vomiting in humans. Its actions are unclear but most likely involves the chemoreceptor trigger zone (CTZ). In dogs pretreated with trimethobenzamide HCl, the emetic response to apomorphine is inhibited, while little or no protection is afforded against emesis induced by intragastric copper sulfate."
drug:Trimethoprim	"A pyrimidine inhibitor of dihydrofolate reductase, it is an antibacterial related to pyrimethamine. The interference with folic acid metabolism may cause a depression of hematopoiesis. It is potentiated by sulfonamides and the trimethoprim-sulfamethoxazole combination is the form most often used. It is sometimes used alone as an antimalarial. Trimethoprim resistance has been reported. [PubChem]"
drug:Trimethyl Glycine	"A naturally occurring compound that has been of interest for its role in osmoregulation. As a drug, betaine hydrochloride has been used as a source of hydrochloric acid in the treatment of hypochlorhydria. Betaine has also been used in the treatment of liver disorders, for hyperkalemia, for homocystinuria, and for gastrointestinal disturbances. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1341)"
drug:Trimetrexate	"A nonclassical folic acid inhibitor through its inhibition of the enzyme dihydrofolate reductase. It is being tested for efficacy as an antineoplastic agent and as an antiparasitic agent against pneumocystis pneumonia in AIDS patients. Myelosuppression is its dose-limiting toxic effect. [PubChem]"
drug:Trimipramine	"Tricyclic antidepressant similar to imipramine, but with more antihistaminic and sedative properties. [PubChem]"
drug:Trinitrotoluene	"A 2,4,6-trinitrotoluene is an explosive chemical that can cause skin irritation and other toxic consequences. [PubChem]"
drug:Trioxsalen	"Trioxsalen (trimethylpsoralen, trioxysalen or trisoralen) is a furanocoumarin and a psoralen derivative. It is obtained from several plants, mainly Psoralea corylifolia. Like other psoralens it causes photosensitization of the skin. It is administered either topically or orally in conjunction with UV-A (the least damaging form of ultraviolet light) for phototherapy treatment of vitiligo[1] and hand eczema.[2] After photoactivation it creates interstrand cross-links in DNA, which can cause programmed cell death unless repaired by cellular mechanisms. In research it can be conjugated to dyes for confocal microscopy and used to visualize sites of DNA damage.[3] The compound is also being explored for development of antisense oligonucleotides that can be cross-linked specifically to a mutant mRNA sequence without affecting normal transcripts differing at even a single base pair."
drug:Tripelennamine	"A histamine H1 antagonist with low sedative action but frequent gastrointestinal irritation. It is used to treat asthma; HAY fever; urticaria; and rhinitis; and also in veterinary applications. Tripelennamine is administered by various routes, including topically. [PubChem]"
drug:Triphospate	" experimental This compound belongs to the non-metal pyrophosphates. These are inorganic non-metallic compoundscontaining a pyrophosphate as its largest oxoanion. Non-metal Pyrophosphates Inorganic Compounds Homogeneous Non-metal Compounds Non-metal Oxoanionic Compounds Non-metal Pyrophosphates logP -1.9 ChemAxon IUPAC Name {[hydroxy(phosphonooxy)phosphoryl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [hydroxy(phosphonooxy)phosphoryl]oxyphosphonic acid ChemAxon Molecular Weight 257.955 ChemAxon Monoisotopic Weight 257.909555916 ChemAxon SMILES OP(O)(=O)OP(O)(=O)OP(O)(O)=O ChemAxon Molecular Formula H5O10P3 ChemAxon InChI InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6) ChemAxon InChIKey InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 170.82 ChemAxon Refractivity 36.4 ChemAxon Polarizability 14.67 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.89 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 983 PubChem Substance 46507939 ChemSpider 958 PDB 3PO BE0004515 Poly(A) polymerase alpha Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Poly(A) polymerase alpha PAPOLA Human UniProtKB P51003 UniProt Accession PAPOA_HUMAN "
drug:Triprolidine	"First generation histamine H1 antagonist used in allergic rhinitis; asthma; and urticaria. It is a component of cough and cold medicines. It may cause drowsiness. [PubChem]"
drug:Tris(Hydroxyethyl)Aminomethane	" experimental This compound belongs to the polyols. These are organic compounds containing more than one hydroxyl groups. Polyols Organic Compounds Organooxygen Compounds Alcohols and Polyols Polyols Primary Alcohols Polyamines Monoalkylamines polyamine primary alcohol primary amine amine primary aliphatic amine organonitrogen compound logP -1.6 ALOGPS logS 0.25 ALOGPS Water Solubility 2.91e+02 g/l ALOGPS logP -2.5 ChemAxon IUPAC Name 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol ChemAxon Traditional IUPAC Name 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol ChemAxon Molecular Weight 163.2148 ChemAxon Monoisotopic Weight 163.120843415 ChemAxon SMILES NC(CCO)(CCO)CCO ChemAxon Molecular Formula C7H17NO3 ChemAxon InChI InChI=1S/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2 ChemAxon InChIKey InChIKey=GKODZWOPPOTFGA-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 86.71 ChemAxon Refractivity 42.95 ChemAxon Polarizability 17.91 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 15.44 ChemAxon pKa (strongest basic) 9.63 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 448009 PubChem Substance 46506740 PDB TAM BE0001671 Alpha-amylase 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Alpha-amylase 1 Carbohydrate transport and metabolism Endohydrolysis of 1,4-alpha-D-glucosidic linkages in oligosaccharides and polysaccharides AMY1A 1p21 Secreted protein None 6.92 57768.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:474 GenAtlas AMY1A GeneCards AMY1A GenBank Gene Database M18786 GenBank Protein Database 178585 UniProtKB P04745 UniProt Accession AMY1_HUMAN 1,4-alpha-D-glucan glucanohydrolase EC 3.2.1.1 Salivary alpha-amylase precursor >Salivary alpha-amylase precursor MKLFWLLFTIGFCWAQYSSNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPP NENVAIHNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGN AVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLSGL LDLALGKDYVRSKIAEYMNHLIDIGVAGFRIDASKHMWPGDIKAILDKLHNLNSNWFPEG SKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWG FMPSDRALVFVDNHDNQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWP RYFENGKDVNDWVGPPNDNGVTKEVTINPDTTCGNDWVCEHRWRQIRNMVNFRNVVDGQP FTNWYDNGSNQVAFGRGNRGFIVFNNDDWTFSLTLQTGLPAGTYCDVISGDKINGNCTGI KIYVSDDGKAHFSISNSAEDPFIAIHAESKL >1536 bp ATGAAGCTCTTTTGGTTGCTTTTCACCATTGGGTTCTGCTGGGCTCAGTATTCCTCAAAT ACACAACAAGGACGAACATCTATTGTTCATCTGTTTGAATGGCGATGGGTTGATATTGCT CTTGAATGTGAGCGATATTTAGCTCCCAAGGGATTTGGAGGGGTTCAGGTCTCTCCACCA AATGAAAATGTTGCCATTCACAACCCTTTCAGACCTTGGTGGGAAAGATACCAACCAGTT AGCTATAAATTATGCACAAGATCTGGAAATGAAGATGAATTTAGAAACATGGTGACTAGA TGCAACAATGTTGGGGTTCGTATTTATGTGGATGCTGTAATTAATCATATGTGTGGTAAT GCTGTGAGTGCAGGAACAAGCAGTACCTGTGGAAGTTACTTCAACCCTGGAAGTAGGGAC TTTCCAGCAGTCCCATATTCTGGATGGGATTTTAATGATGGTAAATGTAAAACTGGAAGT GGAGATATCGAGAACTATAATGATGCTACTCAGGTCAGAGATTGTCGTCTGTCTGGTCTT CTCGATCTTGCACTGGGGAAGGATTATGTGCGTTCTAAGATTGCCGAATATATGAACCAT CTCATTGACATTGGTGTTGCAGGGTTCAGAATTGATGCTTCCAAGCACATGTGGCCTGGA GACATAAAGGCAATTTTGGACAAACTGCATAATCTAAACAGTAACTGGTTCCCGGAAGGT AGTAAACCTTTCATTTACCAGGAGGTAATTGATCTGGGTGGTGAGCCAATTAAAAGCAGT GACTACTTTGGTAATGGCCGGGTGACAGAATTCAAGTATGGTGCAAAACTCGGCACAGTT ATTCGCAAGTGGAATGGAGAGAAGATGTCTTACTTAAAGAACTGGGGAGAAGGTTGGGGT TTCATGCCTTCTGACAGAGCGCTTGTCTTTGTGGATAACCATGACAATCAACGAGGACAT GGCGCTGGAGGAGCCTCTATACTTACCTTCTGGGATGCTAGGCTGTACAAAATGGCAGTT GGATTTATGCTTGCTCATCCTTATGGATTTACACGAGTAATGTCAAGCTACCGTTGGCCA AGATATTTTGAAAATGGAAANGATGTTAATGATTGGGTTGGGCCACCAAATGATAATGGA GTAACTAAAGAAGTTACTATTAATCCAGACACTACTTGTGGCAATGACTGGGTCTGTGAA CATCGATGGCGCCAAATAAGGAACATGGTTAATTTCCGCAATGTAGTGGATGGCCAGCCT TTTACAAACTGGTATGATAATGGGAGCAACCAAGTGGCTTTTGGGAGAGGAAACAGAGGA TTCATTGTTTTCAACAATGATGACTGGACATTTTCTTTAACTTTGCAAACTGGTCTTCCT GCTGGCACATACTGTGATGTCATTTCTGGAGATAAAATTAATGGCAACTGCACAGGCATT AAAATCTACGTTTCTGATGATGGCAAAGCTCATTTTTCTATTAGTAACTCTGCTGAAGAT CCATTTATTGCAATTCATGCTGAATCTAAATTGTAA PF00128 Alpha-amylase PF02806 Alpha-amylase_C function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function amylase activity function alpha-amylase activity function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism BE0001976 Chlorocatechol 1,2-dioxygenase Rhodococcus opacus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Chlorocatechol 1,2-dioxygenase Secondary metabolites biosynthesis, transport and catabolism 4-chlorocatechol + O(2) = 3-chloro-muconate clcA None 4.53 28953.0 Rhodococcus opacus GenBank Gene Database AF003948 GenBank Protein Database 2935033 UniProtKB O67987 UniProt Accession CLCA_RHOOP EC 1.13.11.- >Chlorocatechol 1,2-dioxygenase MANTRVIELFDEFTDLIRDFIVRHEITTPEYETIMQYMISVGEAGEWPLWLDAFFETTVD SVSYGKGNWTSSAIQGPFFKEGAPLLTGKPATLPMRADEPGDRMRFTGSVRDTSGTPITG AVIDVWHSTNDGNYSFFSPALPDQYLLRGRVVPAEDGSIEFHSIRPVPYEIPKAGPTGQL MNSYLGRHSWRPAHIHIRITADGYRPLITQLYFEGDPYLDSDSCSAVKSELVLPVNKIDI DGETWQLVDFNFILQHN >774 bp ATGGCCAATACACGCGTGATCGAGTTGTTCGACGAATTCACCGATCTCATCCGTGATTTC ATCGTCCGTCACGAGATCACCACACCGGAGTACGAAACGATCATGCAATACATGATCAGC GTCGGCGAGGCCGGCGAGTGGCCGCTGTGGCTCGACGCGTTCTTCGAAACCACCGTCGAC TCCGTGAGCTACGGCAAGGGAAACTGGACCTCCAGTGCGATCCAAGGACCGTTCTTCAAA GAAGGTGCCCCGCTGCTGACCGGCAAACCGGCCACCCTGCCGATGCGGGCAGACGAGCCT GGCGACCGGATGCGGTTCACCGGGAGCGTGCGCGACACGTCGGGAACTCCGATCACCGGC GCGGTCATCGATGTGTGGCACTCCACCAACGACGGCAACTACAGCTTTTTCTCCCCCGCT CTGCCCGACCAGTACCTGCTGCGCGGCAGGGTCGTCCCCGCCGAAGACGGCAGCATCGAG TTCCACAGCATCCGACCGGTGCCCTACGAAATCCCGAAAGCTGGCCCCACGGGCCAGCTC ATGAACTCATACCTCGGCCGGCACTCCTGGCGCCCCGCACACATCCACATCCGCATCACC GCCGACGGGTACCGGCCACTGATCACCCAGCTCTACTTCGAGGGCGACCCGTACCTGGAC AGCGACTCCTGCTCGGCAGTCAAGAGCGAACTGGTTCTGCCGGTCAACAAGATCGACATC GACGGCGAAACATGGCAGCTAGTCGACTTCAACTTCATTCTCCAGCACAACTGA PF00775 Dioxygenase_C PF04444 Dioxygenase_N function catalytic activity function oxidoreductase activity, acting on single donors with incorporation of molecular oxygen function oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen function catechol dioxygenase activity function oxidoreductase activity function catechol 1,2-dioxygenase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function binding function ferric iron binding process amino acid derivative metabolism process metabolism process cellular metabolism process amino acid and derivative metabolism process phenylpropanoid metabolism process catechol metabolism process aromatic compound metabolism process physiological process BE0001968 Alpha-lytic protease Lysobacter enzymogenes # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Alpha-lytic protease Involved in serine-type peptidase activity Preferential cleavage:Ala-|-Xaa, Val-|-Xaa in bacterial cell walls, elastin and other proteins alpha-LP Cytoplasmic None 9.61 41078.0 Lysobacter enzymogenes GenBank Gene Database J04052 GenBank Protein Database 150130 UniProtKB P00778 UniProt Accession PRLA_LYSEN Alpha-lytic endopeptidase Alpha-lytic protease precursor EC 3.4.21.12 >Alpha-lytic protease precursor MYVSNHRSRRVARVSVSCLVAALAAMSCGAALAADQVDPQLKFAMQRDLGIFPTQLPQYL QTEKLARTQAAAIEREFGAQFAGSWIERNEDGSFKLVAATSGARKSSTLGGVEVRNVRYS LKQLQSAMEQLDAGANARVKGVSKPLDGVQSWYVDPRSNAVVVKVDDGATEAGVDFVALS GADSAQVRIESSPGKLQTTANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVN ATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVC RSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACMGRGDSGGSWITSAGQAQGVMSGG NVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG >1194 bp ATGTACGTATCGAACCACCGTTCGCGCCGCGTCGCGCGCGTGTCCGTTTCCTGCCTCGTC GCCGCGCTGGCGGCGATGTCCTGCGGCGCTGCGCTGGCGGCCGATCAGGTCGATCCTCAG CTGAAATTCGCCATGCAGCGCGATCTGGGCATCTTCCCGACCCAGCTGCCGCAGTACCTG CAGACCGAAAAACTCGCCCGCACCCAGGCCGCGGCGATCGAGCGCGAGTTCGGTGCCCAG TTCGCCGGCAGCTGGATCGAGCGCAACGAAGACGGCAGCTTCAAGCTCGTCGCCGCGACC TCGGGCGCGCGCAAGTCGAGCACGCTGGGCGGGGTGGAAGTGCGCAACGTGCGCTACAGC CTCAAGCAGCTGCAGTCGGCGATGGAGCAGCTCGACGCCGGCGCCAACGCGCGGGTGAAG GGCGTCAGCAAGCCGCTCGACGGCGTGCAGAGCTGGTACGTGGATCCGCGCAGCAACGCG GTGGTGGTCAAAGTCGACGACGGCGCGACGGAAGCCGGCGTCGACTTCGTCGCCCTCAGC GGCGCCGACAGCGCGCAGGTGCGGATCGAAAGCTCGCCGGGCAAGCTGCAGACCACGGCC AACATCGTCGGCGGCATCGAGTACTCGATCAACAACGCCTCGCTGTGCTCGGTCGGCTTC TCGGTCACCCGCGGCGCGACCAAGGGCTTCGTCACCGCCGGCCACTGCGGCACGGTGAAT GCGACCGCGCGCATCGGCGGCGCGGTGGTCGGCACCTTCGCCGCGCGCGTGTTCCCCGGC AACGACCGCGCCTGGGTCAGCCTGACCAGCGCGCAGACCCTGCTGCCGCGCGTGGCCAAC GGCAGCAGCTTCGTCACCGTGCGCGGCAGCACCGAGGCCGCGGTCGGCGCGGCGGTGTGC CGCTCGGGCCGCACCACCGGTTACCAGTGCGGCACCATCACCGCCAAGAACGTCACCGCC AACTACGCCGAAGGTGCGGTGCGCGGCCTGACCCAGGGCAACGCCTGTATGGGCCGCGGC GATTCGGGCGGTTCGTGGATCACCAGCGCCGGCCAGGCGCAGGGCGTGATGTCGGGCGGC AACGTGCAGTCCAACGGCAACAACTGCGGCATCCCGGCCTCGCAGCGCAGCAGCCTGTTC GAGCGTCTGCAGCCGATCCTGAGCCAGTACGGCCTGAGCCTGGTCACCGGCTGA PF00089 Trypsin PF02983 Pro_Al_protease component extracellular region function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function serine-type peptidase activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:Tris(Hydroxymethyl)Aminomethane	"An organic amine proton acceptor. It is used in the synthesis of surface-active agents and pharmaceuticals; as an emulsifying agent for cosmetic creams and lotions, mineral oil and paraffin wax emulsions, as a biological buffer, and used as an alkalizer. (From Merck, 11th ed; Martindale, The Extra Pharmacopoeia, 30th ed, p1424)"
drug:Tris-Hydroxymethyl-Methyl-Ammonium	" experimental This compound belongs to the polyols. These are organic compounds containing more than one hydroxyl groups. Polyols Organic Compounds Organooxygen Compounds Alcohols and Polyols Polyols Hemiaminals Polyamines polyamine amine organonitrogen compound logP -0.1 ALOGPS logS -0.73 ALOGPS Water Solubility 2.97e+01 g/l ALOGPS logP -5.7 ChemAxon IUPAC Name tris(hydroxymethyl)(methyl)azanium ChemAxon Traditional IUPAC Name tris(hydroxymethyl)(methyl)azanium ChemAxon Molecular Weight 122.143 ChemAxon Monoisotopic Weight 122.081718255 ChemAxon SMILES C[N+](CO)(CO)CO ChemAxon Molecular Formula C4H12NO3 ChemAxon InChI InChI=1S/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1 ChemAxon InChIKey InChIKey=DRDCQJADRSJFFD-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 60.69 ChemAxon Refractivity 39.21 ChemAxon Polarizability 12.41 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.84 ChemAxon pKa (strongest basic) -4 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4468930 PubChem Substance 46508278 PDB 144 BE0004567 Pantothenate synthetase Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Pantothenate synthetase panC Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) UniProtKB Q5SHF5 UniProt Accession PANC_THET8 BE0001337 Azurin Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Azurin Energy production and conversion Transfers electrons from cytochrome c551 to cytochrome oxidase azu Periplasm None 6.93 16009.0 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GenBank Gene Database X07317 GenBank Protein Database 45292 UniProtKB P00282 UniProt Accession AZUR_PSEAE Azurin precursor >Azurin precursor MLRKLAAVSLLSLLSAPLLAAECSVDIQGNDQMQFNTNAITVDKSCKQFTVNLSHPGNLP KNVMGHNWVLSTAADMQGVVTDGMASGLDKDYLKPDDSRVIAHTKLIGSGEKDSVTFDVS KLKEGEQYMFFCTFPGHSALMKGTLTLK >447 bp ATGCTACGTAAACTCGCTGCGGTATCCCTGCTGTCCCTGCTCAGTGCGCCGCTGCTGGCT GCCGAGTGCTCGGTGGACATCCAGGGTAACGACCAGATGCAGTTCAACACCAATGCCATC ACCGTCGACAAGAGCTGCAAGCAGTTCACCGTCAACCTGTCCCACCCCGGCAACCTGCCG AAGAACGTCATGGGCCACAACTGGGTACTGAGCACCGCCGCCGACATGCAGGGCGTGGTC ACCGACGGCATGGCTTCCGGCCTGGACAAGGATTACCTGAAGCCCGACGACAGCCGCGTC ATCGCCCACACCAAGCTGATCGGCTCGGGCGAGAAGGACTCGGTGACCTTCGACGTCTCC AAGCTGAAGGAAGGCGAGCAGTACATGTTCTTCTGCACCTTCCCGGGCCACTCCGCGCTG ATGAAGGGCACCCTGACCCTGAAGTGA PF00127 Copper-bind function ion binding function cation binding function transition metal ion binding function transporter activity function electron transporter activity function binding function copper ion binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process BE0001562 Regulatory protein TenI Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Regulatory protein TenI Coenzyme transport and metabolism Reduces the stimulatory effect of the tenA transcriptional activator on production of certain extracellular enzymes. Is not an essential protein, but affects the sporulation frequency tenI None 8.49 22929.0 Bacillus subtilis (strain 168) GenBank Gene Database M73546 UniProtKB P25053 UniProt Accession TENI_BACSU >Regulatory protein tenI MELHAITDDSKPVEELARIIITIQNEVDFIHIRERSKSAADILKLLDLIFEGGIDKRKLV MNGRVDIALFSTIHRVQLPSGSFSPKQIRARFPHLHIGRSVHSLEEAVQAEKEDADYVLF GHVFETDCKKGLEGRGVSLLSDIKQRISIPVIAIGGMTPDRLRDVKQAGADGIAVMSGIF SSAEPLEAARRYSRKLKEMRYEKAL >618 bp GTGGAGCTTCACGCCATAACGGATGACAGCAAGCCGGTAGAAGAGCTAGCGAGAATCATC ATTACGATTCAGAATGAAGTTGATTTTATTCACATTCGGGAACGCTCAAAATCGGCGGCG GATATTTTGAAACTGCTCGATCTTATTTTTGAAGGCGGTATAGATAAACGAAAATTGGTG ATGAACGGGCGCGTGGATATTGCACTTTTCTCTACTATTCACCGCGTGCAGCTGCCAAGC GGCAGCTTTTCACCGAAGCAGATCAGAGCCAGATTTCCACACCTTCATATCGGGAGGTCG GTGCATTCACTGGAGGAAGCGGTTCAAGCAGAAAAGGAAGACGCGGACTACGTGCTGTTC GGCCATGTGTTTGAAACGGATTGCAAAAAGGGTCTTGAAGGCAGAGGAGTATCTTTGCTG TCAGATATCAAACAGCGGATTTCCATCCCGGTTATAGCCATCGGGGGGATGACGCCGGAC AGGTTAAGAGACGTAAAACAAGCAGGGGCAGACGGCATTGCTGTTATGTCAGGAATTTTC TCTTCCGCTGAACCTTTGGAAGCAGCCAGACGATATTCCCGCAAGCTAAAGGAGATGCGC TATGAAAAGGCATTATGA PF02581 TMP-TENI function catalytic activity function ion binding function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring pentosyl groups function nicotinate-nucleotide diphosphorylase (carboxylating) activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function metal ion binding function thiamin-phosphate diphosphorylase activity function binding function magnesium ion binding process vitamin metabolism process metabolism process water-soluble vitamin metabolism process cellular metabolism process thiamin and derivative metabolism process thiamin metabolism process pyridine nucleotide biosynthesis process NAD biosynthesis process cofactor metabolism process coenzyme metabolism process physiological process process coenzyme biosynthesis process thiamin biosynthesis "
drug:Trisalicylate-choline	"Choline magnesium trisalicylate is a non-acetylated salicylate used widely as a nonsteroidal anti-inflammatory drug. Trisalicylate significantly reduces methotrexate renal clearance, displacing methotrexate from protein, increasing the fraction unbound by 28%.(PMID: 1728115, 1618240)"
drug:Trivanadate	" experimental This compound belongs to the transition metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a transition metal. Transition Metal Oxides Inorganic Compounds Mixed Metal/Non-metal Compounds Transition Metal Organides Transition Metal Oxides logP -2.7 ChemAxon IUPAC Name trivanadoxane-1,1,3,3,5,5-hexol ChemAxon Traditional IUPAC Name trivanadate ChemAxon Molecular Weight 286.8673 ChemAxon Monoisotopic Weight 286.838158193 ChemAxon SMILES O[V](O)O[V](O)(O)O[V](O)O ChemAxon Molecular Formula H6O8V3 ChemAxon InChI InChI=1S/6H2O.2O.3V/h6*1H2;;;;;/q;;;;;;;;3*+2/p-6 ChemAxon InChIKey InChIKey=FUHNYNGYWNVWOA-UHFFFAOYSA-H ChemAxon Polar Surface Area (PSA) 139.84 ChemAxon Refractivity 18.09 ChemAxon Polarizability 15.52 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 15.85 ChemAxon pKa (strongest basic) -1.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 3393380 PubChem Substance 46508505 ChemSpider 16743728 PDB VA3 Wikipedia Vanadate "
drug:Troglitazone	"Troglitazone was withdrawn in 2000 due to risk of hepatotoxicity. It was superseded by pioglitazone and rosiglitazone."
drug:Troleandomycin	"A macrolide antibiotic that is similar to erythromycin."
drug:Tropicamide	"One of the muscarinic antagonists with pharmacologic action similar to atropine and used mainly as an ophthalmic parasympatholytic or mydriatic. [PubChem]"
drug:Tropinone	" 532-24-1 experimental This compound belongs to the alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Alkaloids and Derivatives Organic Compounds Alkaloids and Derivatives Tropanes Tropones Piperidinones Pyrrolidines Ketones Tertiary Amines Polyamines piperidinone piperidine pyrrolidine ketone tertiary amine polyamine organonitrogen compound amine carbonyl group logP 0.44 ALOGPS logS 0.59 ALOGPS Water Solubility 5.41e+02 g/l ALOGPS logP 0.7 ChemAxon IUPAC Name (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one ChemAxon Traditional IUPAC Name tropinone ChemAxon Molecular Weight 139.1949 ChemAxon Monoisotopic Weight 139.099714043 ChemAxon SMILES CN1[C@H]2CC[C@@H]1CC(=O)C2 ChemAxon Molecular Formula C8H13NO ChemAxon InChI InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+ ChemAxon InChIKey InChIKey=QQXLDOJGLXJCSE-KNVOCYPGSA-N ChemAxon Polar Surface Area (PSA) 20.31 ChemAxon Refractivity 39.34 ChemAxon Polarizability 15.35 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 18.02 ChemAxon pKa (strongest basic) 8.88 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Melting Point 43 °C PhysProp Boiling Point 227 °C PhysProp ChEBI 16656 PubChem Compound 446337 PubChem Substance 46508221 KEGG Compound C00783 ChemSpider 71370 PDB TNE Wikipedia Tropinone "
drug:Trospium	"Trospium is a urinary antispasmodic. It is sold under the brand name Sanctura in the US, and as Trosec in Canada. [Wikipedia]"
drug:Trovafloxacin	"Trovafloxacin (sold as Trovan by Pfizer) is a broad spectrum antibiotic that inhibits the uncoiling of supercoiled DNA in various bacteria by blocking the activity of DNA gyrase and topoisomerase IV. It was withdrawn from the market due to the risk of hepatotoxicity. It had better gram-positive bacterial coverage and less gram-negative coverage than the previous fluoroquinolones. [Wikipedia]"
drug:Troxacitabine	"Troxacitabine (brand name Troxatyl) is a nucleoside analogue with anticancer activity. Its use is being studied in patients with refractory lymphoproliferative diseases."
drug:Trypanothione	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues N-acyl-alpha Amino Acids and Derivatives Alpha Amino Acid Amides Amino Fatty Acids Dicarboxylic Acids and Derivatives Polyols Secondary Carboxylic Acid Amides Enolates Dialkylamines Carboxylic Acids Polyamines Alkylthiols Monoalkylamines n-acyl-alpha amino acid or derivative alpha-amino acid amide alpha-amino acid or derivative dicarboxylic acid derivative secondary carboxylic acid amide carboxamide group polyol alkylthiol enolate carboxylic acid secondary amine polyamine secondary aliphatic amine primary aliphatic amine primary amine amine organonitrogen compound logP -2.7 ALOGPS logS -4.8 ALOGPS Water Solubility 1.21e-02 g/l ALOGPS logP -11 ChemAxon IUPAC Name (2R)-2-amino-4-{[(1R)-1-{[({3-[(4-{2-[(2S)-2-[(4S)-4-amino-4-carboxybutanamido]-3-sulfanylpropanamido]acetamido}butyl)amino]propyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid ChemAxon Traditional IUPAC Name trypanothione ChemAxon Molecular Weight 723.862 ChemAxon Monoisotopic Weight 723.304380213 ChemAxon SMILES N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](N)C(O)=O)C(O)=O ChemAxon Molecular Formula C27H49N9O10S2 ChemAxon InChI InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17+,18+,19-/m0/s1 ChemAxon InChIKey InChIKey=PHDOXVGRXXAYEB-MANSERQUSA-N ChemAxon Polar Surface Area (PSA) 313.27 ChemAxon Refractivity 176.8 ChemAxon Polarizability 74.97 ChemAxon Rotatable Bond Count 27 ChemAxon H Bond Acceptor Count 13 ChemAxon H Bond Donor Count 13 ChemAxon pKa (strongest acidic) 1.64 ChemAxon pKa (strongest basic) 10.57 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon ChEBI 17842 PubChem Compound 46936689 PubChem Substance 46505609 PDB GCG BE0001551 Trypanothione reductase Trypanosoma cruzi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Trypanothione reductase Energy production and conversion Trypanothione is the parasite analog of glutathione; this enzyme is the equivalent of glutathione reductase TPR Cytoplasm None 6.68 53868.0 Trypanosoma cruzi GenBank Gene Database M38051 GenBank Protein Database 162317 UniProtKB P28593 UniProt Accession TYTR_TRYCR EC 1.8.1.12 N(1),N(8)- bis(glutathionyl)spermidine reductase TR >Trypanothione reductase MMSKIFDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALGGTCVNVGCVP KKLMVTGAQYMEHLRESAGFGWEFDRTTLRAEWKKLIAVKDEAVLNINKSYEEMFRDTEG LEFFLGWGSLESKNVVNVRESADPASAVKERLETENILLASGSWPHMPNIPGIEHCISSN EAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPKDGQVTLCYRGEMILRGFDHTLREELT KQLTANGIQILTKENPAKVELNADGSKSVTFESGKKMDFDLVMMAIGRSPRTKDLQLQNA GVMIKNGGVQVDEYSRTNVSNIYAIGDVTNRVMLTPVAINEAAALVDTVFGTNPRKTDHT RVASAVFSIPPIGTCGLIEEVASKRYEVVAVYLSSFTPLMHNISGSKYKTFVAKIITNHS DGTVLGVHLLGDNAPEIIQGVGICLKLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVK GEKMEKPSEASL >1479 bp ATGATGTCAAAAATTTTTGATTTGGTTGTCATTGGCGCCGGCTCGGGCGGACTGGAGGCT GCTTGGAACGCGGCGACACTCTACAAGAAGCGGGTTGCGGTGATTGATGTTCAGATGGTT CACGGGCCCCCGTTTTTTTCTGCTCTAGGCGGCACGTGTGTCAATGTTGGCTGCGTTCCG AAGAAATTGATGGTTACAGGGGCCCAATACATGGAACACCTGCGCGAGTCCGCTGGGTTC GGGTGGGAGTTTGATCGCACCACTCTCAGGGCGGAATGGAAGAAACTTATTGCTGTCAAG GACGAGGCGGTGCTGAATATCAACAAGAGTTATGAGGAGATGTTTCGGGACACGGAGGGT CTGGAGTTTTTTCTGGGCTGGGGATCACTGGAGTCAAAGAATGTCGTCAATGTTCGCGAG AGTGCCGACCCGGCCAGCGCAGTGAAGGAGCGCCTGGAGACGGAGAACATTCTACTTGCC AGTGGTTCGTGGCCGCACATGCCAAACATCCCTGGTATTGAGCATTGCATCAGCAGCAAT GAGGCATTTTACCTGCCGGAGCCACCGCGTCGTGTCCTCACTGTCGGCGGAGGTTTCATT TCCGTGGAGTTCGCCGGCATTTTTAACGCCTACAAGCCGAAAGACGGACAAGTGACGTTG TGCTACCGCGGTGAAATGATCCTTCGTGGCTTTGACCACACTCTCCGTGAGGAACTCACA AAGCAGCTCACCGCCAACGGCATTCAAATCCTTACAAAGGAAAATCCGGCCAAGGTGGAG TTGAACGCGGATGGCAGCAAAAGTGTTACTTTCGAGAGCGGCAAAAAGATGGACTTTGAT CTTGTCATGATGGCGATTGGCCGTTCTCCCCGAACAAAGGATTTACAGCTGCAAAACGCC GGCGTCATGATCAAGAACGGTGGTGTGCAGGTGGACGAGTACTCGCGCACGAATGTTTCC AACATTTACGCCATCGGTGACGTCACAAATCGTGTCATGTTGACACCCGTTGCCATAAAT GAAGCCGCTGCCCTTGTGGATACCGTCTTTGGTACCAATCCGCGAAAGACGGACCACACC CGTGTGGCGAGTGCCGTCTTCTCTATTCCTCCAATTGGTACCTGCGGTCTCATTGAAGAG GTTGCATCCAAGCGCTACGAGGTGGTGGCGGTATACCTTTCCAGCTTTACCCCGCTCATG CACAACATCAGCGGATCAAAGTATAAGACTTTTGTTGCAAAGATAATTACCAACCACTCC GATGGCACTGTGCTTGGTGTACATCTTCTTGGGGACAATGCCCCAGAAATCATCCAAGGT GTTGGTATCTGTCTCAAGTTAAATGCCAAAATATCCGACTTCTACAACACTATTGGTGTG CATCCCACAAGTGCGGAGGAGCTGTGCTCCATGCGCACTCCTTCTTACTACTATGTTAAA GGTGAGAAGATGGAAAAGCCTTCAGAGGCATCTCTGTAA PF00070 Pyr_redox PF07992 Pyr_redox_2 PF02852 Pyr_redox_dim component cell component intracellular component cytoplasm function catalytic activity function disulfide oxidoreductase activity function nucleotide binding function oxidoreductase activity function purine nucleotide binding function adenyl nucleotide binding function binding function FAD binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "
drug:Tryptophanyl-5'amp	" experimental This compound belongs to the purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Purine Ribonucleoside Monophosphates Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Glycoamino Acids and Derivatives Pentose Phosphates Tryptamines and Derivatives Alpha Amino Acids and Derivatives Monosaccharide Phosphates Purines and Purine Derivatives Indoles Phosphoethanolamines Acyl Phosphates Aminopyrimidines and Derivatives N-substituted Imidazoles Organic Phosphoric Acids Benzene and Substituted Derivatives Primary Aromatic Amines Substituted Pyrroles Tetrahydrofurans Oxolanes Secondary Alcohols 1,2-Diols Enolates Ethers Polyamines Monoalkylamines pentose phosphate glyco amino acid pentose-5-phosphate tryptamine alpha-amino acid or derivative monosaccharide phosphate pentose monosaccharide imidazopyrimidine indole indole or derivative purine acetyl-phosphate phosphoethanolamine aminopyrimidine primary aromatic amine substituted pyrrole organic phosphate monosaccharide n-substituted imidazole benzene pyrimidine phosphoric acid ester tetrahydrofuran pyrrole imidazole azole oxolane 1,2-diol secondary alcohol enolate polyamine carboxylic acid derivative ether alcohol amine primary amine organonitrogen compound primary aliphatic amine DB01171 Moclobemide Possible severe adverse reaction with this combination DB00780 Phenelzine Possible severe adverse reaction with this combination logP -0.62 ALOGPS logS -2.7 ALOGPS Water Solubility 1.11e+00 g/l ALOGPS logP -1.8 ChemAxon IUPAC Name {[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy}({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid ChemAxon Traditional IUPAC Name [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid ChemAxon Molecular Weight 533.4311 ChemAxon Monoisotopic Weight 533.142397291 ChemAxon SMILES N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12 ChemAxon Molecular Formula C21H24N7O8P ChemAxon InChI InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1 ChemAxon InChIKey InChIKey=IFQVDHDRFCKAAW-SQIXAUHQSA-N ChemAxon Polar Surface Area (PSA) 233.95 ChemAxon Refractivity 126.78 ChemAxon Polarizability 50.17 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 0.77 ChemAxon pKa (strongest basic) 6.92 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 446202 PubChem Substance 46505679 ChemSpider 393621 PDB TYM BE0000228 Tryptophan--tRNA ligase, cytoplasmic Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Tryptophan--tRNA ligase, cytoplasmic Translation, ribosomal structure and biogenesis WARS 14q32.31 None 6.15 53166.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12729 GenAtlas WARS GeneCards WARS GenBank Gene Database M77804 GenBank Protein Database 184657 UniProtKB P23381 UniProt Accession SYWC_HUMAN EC 6.1.1.2 hWRS IFP53 TrpRS Tryptophan-- tRNA ligase >Tryptophanyl-tRNA synthetase MPNSEPASLLELFNSIATQGELVRSLKAGNASKDEIDSAVKMLVSLKMSYKAAAGEDYKA DCPPGNPAPTSNHGPDATEAEEDFVDPWTVQTSSAKGIDYDKLIVRFGSSKIDKELINRI ERATGQRPHHFLRRGIFFSHRDMNQVLDAYENKKPFYLYTGRGPSSEAMHVGHLIPFIFT KWLQDVFNVPLVIQMTDDEKYLWKDLTLDQAYSYAVENAKDIIACGFDINKTFIFSDLDY MGMSSGFYKNVVKIQKHVTFNQVKGIFGFTDSDCIGKISFPAIQAAPSFSNSFPQIFRDR TDIQCLIPCAIDQDPYFRMTRDVAPRIGYPKPALLHSTFFPALQGAQTKMSASDPNSSIF LTDTAKQIKTKVNKHAFSGGRDTIEEHRQFGGNCDVDVSFMYLTFFLEDDDKLEQIRKDY TSGAMLTGELKKALIEVLQPLIAEHQARRKEVTDEIVKEFMTPRKLSFDFQ >1416 bp ATGCCCAACAGTGAGCCCGCATCTCTGCTGGAGCTGTTCAACAGCATCGCCACACAAGGG GAGCTCGTAAGGTCCCTCAAAGCGGGAAATGCGTCAAAGGATGAAATTGATTCTGCAGTA AAGATGTTGGTGTCATTAAAAATGAGCTACAAAGCTGCCGCGGGGGAGGATTACAAGGCT GACTGTCCTCCAGGGAACCCAGCACCTACCAGTAATCATGGCCCAGATGCCACAGAAGCT GAAGAGGATTTTGTGGACCCATGGACAGTACAGACAAGCAGTGCAAAAGGCATAGACTAC GATAAGCTCATTGTTCGGTTTGGAAGTAGTAAAATTGACAAAGAGCTAATAAACCGAATA GAGAGAGCCACCGGCCAAAGACCACACCACTTCCTGCGCAGAGGCATCTTCTTCTCACAC AGAGATATGAATCAGGTTCTTGATGCCTATGAAAATAAGAAGCCATTTTATCTGTACACG GGCCGGGGCCCCTCTTCTGAAGCAATGCATGTAGGTCACCTCATTCCATTTATTTTCACA AAGTGGCTCCAGGATGTATTTAACGTGCCCTTGGTGATCCAGATGACGGATGACGAGAAG TATCTGTGGAAGGACCTGACCCTGGACCAGGCCTATAGCTATGCTGTGGAGAATGCCAAG GACATCATCGCCTGTGGCTTTGACATCAACAAGACTTTCATATTCTCTGACCTGGACTAC ATGGGGATGAGCTCAGGTTTCTACAAAAATGTGGTGAAGATTCAAAAGCATGTTACCTTC AACCAAGTGAAAGGCATTTTCGGCTTCACTGACAGCGACTGCATTGGGAAGATCAGTTTT CCTGCCATCCAGGCTGCTCCCTCCTTCAGCAACTCATTCCCACAGATCTTCCGAGACAGG ACGGATATCCAGTGCCTTATCCCATGTGCCATTGACCAGGATCCTTACTTTAGAATGACA AGGGACGTCGCCCCCAGGATCGGCTATCCTAAACCAGCCCTGTTGCACTCCACCTTCTTC CCAGCCCTGCAGGGCGCCCAGACCAAAATGAGTGCCAGCGACCCCAACTCCTCCATCTTC CTCACCGACACGGCCAAGCAGATCAAAACCAAGGTCAATAAGCATGCGTTTTCTGGAGGG AGAGACACCATCGAGGAGCACAGGCAGTTTGGGGGCAACTGTGATGTGGACGTGTCTTTC ATGTACCTGACCTTCTTCCTCGAGGACGACGACAAGCTCGAGCAGATCAGGAAGGATTAC ACCAGCGGAGCCATGCTCACCGGTGAGCTCAAGAAGGCACTCATAGAGGTTCTGCAGCCC TTGATCGCAGAGCACCAGGCCCGGCGCAAGGAGGTCACGGATGAGATAGTGAAAGAGTTC ATGACTCCCCGGAAGCTGTCCTTCGACTTTCAGTAG PF00458 WHEP-TRS PF00579 tRNA-synt_1b function catalytic activity function tRNA ligase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function tryptophan-tRNA ligase activity function ATP binding function ligase activity function binding function ligase activity, forming phosphoric ester bonds function RNA ligase activity process metabolism process RNA metabolism process cellular metabolism process tRNA metabolism process tRNA aminoacylation process tRNA aminoacylation for protein translation process tryptophanyl-tRNA aminoacylation process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process BE0001343 Tryptophan--tRNA ligase Geobacillus stearothermophilus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Tryptophan--tRNA ligase Translation, ribosomal structure and biogenesis ATP + L-tryptophan + tRNA(Trp) = AMP + diphosphate + L-tryptophyl-tRNA(Trp) trpS Cytoplasm None 6.64 37193.0 Geobacillus stearothermophilus GenBank Gene Database M14742 GenBank Protein Database 143784 UniProtKB P00953 UniProt Accession SYW_GEOSE EC 6.1.1.2 TrpRS Tryptophan--tRNA ligase >Tryptophanyl-tRNA synthetase MKTIFSGIQPSGVITIGNYIGALRQFVELQHEYNCYFCIVDQHAITVWQDPHELRQNIRR LAAKYLAVGIDPTQATLFIQSEVPAHAQAAWMLQCIVYIGELERMTQFKEKSAGKEAVSA GLLTYPPLMAADILLYNTDIVPVGEDQKQHIELTRDLAERFNKRYGELFTIPEARIPKVG ARIMSLVDPTKKMSKSDPNPKAYITLLDDAKTIEKKIKSAVTDSEGTIRYDKEAKPGISN LLNIYSTLSGQSIEELERQYEGKGYGVFKADLAQVVIETLRPIQERYHHWMESEELDRVL DEGAEKANRVASEMVRKMEQAMGLGRRR >987 bp ATGAAAACCATTTTTTCCGGCATTCAGCCAAGCGGCGTCATCACCATTGGCAACTATATT GGGGCGCTGCGGCAGTTTGTCGAGCTGCAGCATGAATACAACTGCTATTTTTGCATCGTT GACCAACACGCCATTACCGTTTGGCAAGACCCACACGAACTGCGGCAAAACATCCGCCGC CTCGCCGCAAAGTATTTGGCCGTCGGCATCGACCCGACGCAAGCGACGTTGTTCATCCAG TCAGAAGTGCCGGCGCACGCTCAAGCCGCTTGGATGCTGCAGTGCATCGTTTATATCGGC GAACTTGAGCGGATGACGCAATTTAAAGAAAAATCGGCCGGCAAAGAGGCGGTCAGCGCC GGGCTGCTCACGTACCCGCCGCTGATGGCCGCTGACATTTTGCTTTATAACACCGACATC GTCCCGGTCGGCGAAGACCAAAAGCAGCATATCGAATTGACGCGGGATCTGGCCGAGCGC TTCAACAAACGGTATGGCGAGCTGTTTACGATCCCTGAGGCGCGCATTCCGAAAGTCGGC GCCCGCATCATGTCGCTTGTCGACCCGACGAAAAAAATGAGCAAATCCGACCCCAACCCG AAAGCGTACATCACACTGCTTGACGATGCGAAAACGATCGAGAAGAAGATCAAAAGCGCG GTCACCGACTCGGAAGGAACGATTCGCTACGACAAAGAAGCGAAGCCAGGCATTTCGAAC TTGCTCAATATTTATTCGACCCTATCCGGTCAATCGATCGAGGAGTTGGAGCGGCAATAC GAAGGAAAAGGATACGGCGTCTTCAAAGCAGACCTCGCTCAAGTCGTCATCGAAACGCTT CGACCGATTCAAGAGCGGTATCACCATTGGATGGAAAGCGAGGAGCTTGACCGCGTGTTG GATGAAGGGGCGGAAAAAGCAAATCGGGTTGCATCGGAAATGGTGCGAAAAATGGAGCAA GCCATGGGGCTCGGGCGGCGGCGGTAA PF00579 tRNA-synt_1b function RNA ligase activity function catalytic activity function tRNA ligase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function tryptophan-tRNA ligase activity function ATP binding function ligase activity function binding function ligase activity, forming phosphoric ester bonds process metabolism process RNA metabolism process cellular metabolism process tRNA metabolism process tRNA aminoacylation process tRNA aminoacylation for protein translation process tryptophanyl-tRNA aminoacylation process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process "
drug:Tu-514	" experimental This compound belongs to the heterocyclic fatty acids. These are fatty acids containing an heterocyclic attached to the acyl chain. Heterocyclic Fatty Acids Organic Compounds Lipids Fatty Acids and Conjugates Heterocyclic Fatty Acids Oxanes Secondary Alcohols Carboxylic Acid Esters Hydroxamic Acids Primary Alcohols Ethers Enolates Polyamines oxane carboxamide group secondary alcohol hydroxamic acid carboxylic acid ester enolate ether polyamine carboxylic acid derivative primary alcohol amine alcohol organonitrogen compound logP 3.77 ALOGPS logS -4.1 ALOGPS Water Solubility 3.49e-02 g/l ALOGPS logP 2.95 ChemAxon IUPAC Name (2S,3R,4S,5S)-3-hydroxy-5-[(hydroxycarbamoyl)methyl]-2-(hydroxymethyl)oxan-4-yl tetradecanoate ChemAxon Traditional IUPAC Name (2S,3R,4S,5S)-3-hydroxy-5-[(hydroxycarbamoyl)methyl]-2-(hydroxymethyl)oxan-4-yl tetradecanoate ChemAxon Molecular Weight 431.5634 ChemAxon Monoisotopic Weight 431.288302671 ChemAxon SMILES CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](CC(=O)NO)CO[C@@H](CO)[C@@H]1O ChemAxon Molecular Formula C22H41NO7 ChemAxon InChI InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18-,21-,22-/m0/s1 ChemAxon InChIKey InChIKey=INAPDIIIYSWKOC-GPHNJDIKSA-N ChemAxon Polar Surface Area (PSA) 125.32 ChemAxon Refractivity 112.46 ChemAxon Polarizability 49.97 ChemAxon Rotatable Bond Count 17 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 8.9 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936279 PubChem Substance 46506311 ChemSpider 2631225 PDB TUX BE0001333 UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase Aquifex aeolicus (strain VF5) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase Cell wall/membrane/envelope biogenesis Involved in the biosynthesis of lipid A, a phosphorylated glycolipid that anchors the lipopolysaccharide to the outer membrane of the cell lpxC Cytoplasmic None 6.75 32145.0 Aquifex aeolicus (strain VF5) GenBank Gene Database AE000657 GenBank Protein Database 2984065 UniProtKB O67648 UniProt Accession LPXC_AQUAE EC 3.5.1.- UDP-3-O-acyl-GlcNAc deacetylase >UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase MGLEKTVKEKLSFEGVGIHTGEYSKLIIHPEKEGTGIRFFKNGVYIPARHEFVVHTNHST DLGFKGQRIKTVEHILSVLHLLEITNVTIEVIGNEIPILDGSGWEFYEAIRKNILNQNRE IDYFVVEEPIIVEDEGRLIKAEPSDTLEVTYEGEFKNFLGRQKFTFVEGNEEEIVLARTF CFDWEIEHIKKVGLGKGGSLKNTLVLGKDKVYNPEGLRYENEPVRHKVFDLIGDLYLLGS PVKGKFYSFRGGHSLNVKLVKELAKKQKLTRDLPHLPSVQAL >849 bp ATGGGATTAGAAAAGACGGTTAAAGAGAAATTAAGCTTTGAGGGTGTCGGTATACACACA GGTGAATACTCAAAATTAATCATACATCCCGAAAAAGAAGGAACAGGAATCAGGTTTTTC AAGAACGGAGTTTACATACCCGCAAGACATGAGTTCGTCGTTCACACAAATCACTCCACG GATTTAGGCTTTAAAGGGCAAAGAATAAAAACGGTTGAACACATACTTTCCGTTCTCCAC CTACTTGAGATAACAAACGTGACAATAGAAGTAATAGGGAACGAAATCCCTATACTTGAC GGAAGTGGCTGGGAATTCTACGAAGCCATTAGGAAAAATATTCTCAATCAGAACAGAGAA ATAGATTACTTTGTTGTAGAAGAACCCATTATCGTGGAAGACGAGGGAAGATTGATAAAG GCAGAACCTTCAGACACGCTTGAGGTCACCTACGAGGGAGAATTTAAAAATTTCCTGGGA AGGCAGAAGTTTACCTTTGTTGAAGGGAACGAAGAAGAAATAGTCCTTGCGCGGACTTTT TGCTTTGACTGGGAAATAGAACACATTAAAAAAGTCGGTCTTGGGAAGGGAGGAAGCCTG AAAAACACCCTCGTTCTCGGAAAGGATAAAGTGTACAACCCTGAAGGGCTAAGATACGAA AACGAACCTGTAAGACACAAAGTGTTTGACCTTATAGGAGACCTTTACCTCCTTGGAAGT CCCGTAAAAGGTAAGTTTTACTCCTTCAGGGGAGGGCACTCGCTCAACGTAAAACTCGTA AAAGAGCTTGCAAAGAAACAAAAACTTACTCGTGATTTACCTCACCTTCCTTCCGTCCAA GCTCTCTGA PF03331 LpxC function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase activity function catalytic activity process metabolism process primary metabolism process lipid metabolism process cellular lipid metabolism process lipid A metabolism process physiological process process lipid A biosynthesis "
drug:Tubercidin	"An antibiotic purine ribonucleoside that readily substitutes for adenosine in the biological system, but its incorporation into DNA and RNA has an inhibitory effect on the metabolism of these nucleic acids. [PubChem]"
drug:Tubocurarine	"A neuromuscular blocker and active ingredient in curare; plant based alkaloid of Menispermaceae. [PubChem]"
drug:Tungstopterin Cofactor	" experimental This compound belongs to the pyranopterins and derivatives. These are pterin derivatives in which a pyran ring is fused either to the pyrimidine ring or the pyrazine ring of the pterin moiety. Pyranopterins and Derivatives Organic Compounds Heterocyclic Compounds Pteridines and Derivatives Pterins and Derivatives Pyrimidones Organophosphate Esters Organic Phosphoric Acids Pyrans Primary Aromatic Amines Hemiaminals Polyamines Secondary Amines Sulfenic Acids and Derivatives Ethers Enols Alkylthiols pyrimidone organic phosphate pyrimidine primary aromatic amine pyran phosphoric acid ester hemiaminal alkylthiol sulfenic acid derivative polyamine enol ether secondary amine primary amine amine organonitrogen compound PTE logP 0.72 ALOGPS logS -3 ALOGPS Water Solubility 1.08e+00 g/l ALOGPS logP -7.4 ChemAxon IUPAC Name {[(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}({[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl)oxy]dihydroxymagnesio}oxy)phosphinic acid ChemAxon Traditional IUPAC Name [(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy(hydroxy)phosphoryl}oxy)dihydroxymagnesio]oxyphosphinic acid ChemAxon Molecular Weight 1029.84 ChemAxon Monoisotopic Weight 1028.942600857 ChemAxon SMILES NC1=NC2=C(N[C@H]3[C@@H](N2)O[C@@H](CO[P@](O)(=O)O[Mg](O)(O)O[P@@](O)(=O)OC[C@@H]2O[C@@H]4NC5=C(N[C@@H]4C(S[W])=C2S)C(=O)NC(N)=N5)C(S)=C3S)C(=O)N1 ChemAxon Molecular Formula C20H27MgN10O14P2S4W ChemAxon InChI InChI=1S/2C10H14N5O6PS2.Mg.2H2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2;/q;;+4;;;+1/p-5/t2*2-,3+,9-;;;;/m00..../s1 ChemAxon InChIKey InChIKey=SAWHEYVWORXKNX-MEIWGLHLSA-I ChemAxon Polar Surface Area (PSA) 353.52 ChemAxon Refractivity 199.73 ChemAxon Polarizability 72.68 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 18 ChemAxon H Bond Donor Count 15 ChemAxon pKa (strongest acidic) 2.73 ChemAxon pKa (strongest basic) 4.36 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 6 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936974 PubChem Substance 46505122 PDB PTE "
drug:Ty800	"Ty800 is a vaccine designed to offer rapid, oral, single-dose protection against <i>Salmonella typhi</i>, the cause of typhoid fever. The Ty800 vaccine was developed using genetic techniques to delete specific genes known to be essential to the virulence of <i>S. typhi</i>. It is being developed by AVANT Immunotherapeutics, Inc."
drug:Tyloxapol	"Tyloxapol is a non-ionic detergent often used as a surfactant. "
drug:Tymazoline	"Tymazoline is a nasal preparation."
drug:Tyrosinal	" experimental This compound belongs to the amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Amphetamines and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenethylamines Phenols and Derivatives Polyamines Enolates Enols Monoalkylamines Aldehydes phenol derivative enolate enol polyamine amine primary amine primary aliphatic amine organonitrogen compound aldehyde logP -0.08 ALOGPS logS -1.8 ALOGPS Water Solubility 2.77e+00 g/l ALOGPS logP 0.48 ChemAxon IUPAC Name (2S)-2-amino-3-(4-hydroxyphenyl)propanal ChemAxon Traditional IUPAC Name (2S)-2-amino-3-(4-hydroxyphenyl)propanal ChemAxon Molecular Weight 165.1891 ChemAxon Monoisotopic Weight 165.078978601 ChemAxon SMILES [H][C@](N)(CC1=CC=C(O)C=C1)C=O ChemAxon Molecular Formula C9H11NO2 ChemAxon InChI InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1 ChemAxon InChIKey InChIKey=DXGAIOIQACHYRK-QMMMGPOBSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 46.17 ChemAxon Polarizability 17.22 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.51 ChemAxon pKa (strongest basic) 7.68 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 445993 PubChem Substance 46505540 ChemSpider 393469 PDB TYB BE0001962 Tyrosine--tRNA ligase Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine--tRNA ligase Translation, ribosomal structure and biogenesis Catalyzes the attachment of tyrosine to tRNA(Tyr) in a two-step reaction:tyrosine is first activated by ATP to form Tyr- AMP and then transferred to the acceptor end of tRNA(Tyr) tyrS Cytoplasm None 6.44 48719.0 Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039) GenBank Gene Database AE017221 GenBank Protein Database 46196960 UniProtKB P83453 UniProt Accession SYY_THET2 EC 6.1.1.1 Tyrosine--tRNA ligase TyrRS >Tyrosyl-tRNA synthetase MAGTGHTPEEALALLKRGAEEIVPEEELLAKLKEGRPLTVKLGADPTRPDLHLGHAVVLR KMRQFQELGHKVVLIIGDFTGMIGDPSGRSKTRPPLTLEETRENAKTYVAQAGKILRQEP HLFELRYNSEWLEGLTFKEVVRLTSLMTVAQMLEREDFKKRYEAGIPISLHELLYPFAQA YDSVAIRADVEMGGTDQRFNLLVGREVQRAYGQSPQVCFLMPLLVGLDGREKMSKSLDNY IGLTEPPEAMFKKLMRVPDPLLPSYFRLLTDLEEEEIEALLKAGPVPAHRVLARLLTAAY ALPQIPPRIDRAFYESLGYAWEAFGRDKEAGPEEVRRAEARYDEVAKGGIPEEIPEVTIP ASELKEGRIWVARLFTLAGLTPSNAEARRLIQNRGLRLDGEVLTDPMLQVDLSRPRILQR GKDRFVRVRLSD >1299 bp ATGGCGGGCACCGGCCACACCCCGGAAGAGGCCCTGGCCCTCCTCAAGCGGGGGGCCGAG GAGATCGTCCCCGAGGAAGAGCTTCTCGCCAAGCTCAAGGAGGGGCGGCCCCTCACGGTC AAGCTCGGGGCCGACCCCACGAGGCCCGACCTGCACCTGGGCCACGCGGTGGTCCTGAGG AAGATGCGCCAGTTCCAAGAGCTCGGCCACAAGGTGGTCCTCATCATCGGCGACTTCACC GGGATGATCGGGGACCCTTCGGGCCGTTCCAAGACCCGGCCCCCCCTCACCCTCGAGGAG ACCCGGGAGAACGCCAAGACCTACGTGGCCCAGGCGGGGAAGATCCTCAGGCAGGAGCCC CACCTCTTTGAGCTCCGCTACAACTCCGAGTGGCTGGAGGGCCTCACCTTCAAGGAGGTG GTGCGCCTCACCTCCCTCATGACCGTGGCCCAGATGCTGGAAAGGGAGGACTTTAAAAAG CGGTACGAGGCGGGGATTCCCATCTCCCTGCACGAGCTTTTGTACCCCTTCGCCCAGGCC TACGACTCCGTGGCCATAAGGGCCGACGTGGAAATGGGGGGCACGGACCAGCGCTTCAAC CTCCTGGTGGGCCGGGAGGTGCAACGGGCCTACGGGCAAAGCCCCCAGGTCTGCTTCCTC ATGCCCCTTCTCGTGGGCCTTGACGGGCGGGAGAAGATGAGCAAGAGCCTGGACAACTAC ATCGGCCTCACCGAGCCCCCGGAGGCGATGTTCAAGAAGCTCATGCGGGTGCCGGACCCT CTCCTCCCGAGCTACTTCCGCCTCCTCACGGACCTGGAGGAGGAGGAAATAGAGGCCCTC CTAAAGGCGGGCCCCGTCCCCGCCCACCGGGTCCTCGCCCGCCTCCTCACCGCGGCCTAC GCCCTGCCCCAGATCCCCCCCCGGATAGACCGGGCCTTTTACGAAAGCCTCGGCTACGCC TGGGAGGCCTTCGGGCGGGACAAGGAGGCGGGCCCCGAGGAGGTAAGGAGGGCGGAAGCC CGCTACGACGAGGTGGCCAAAGGGGGAATCCCCGAGGAGATCCCCGAGGTCACCATCCCC GCCTCGGAGCTGAAGGAAGGCCGGATCTGGGTGGCGAGGCTTTTTACCTTAGCGGGCCTC ACCCCCTCCAACGCCGAGGCGAGGAGGCTCATCCAGAACCGGGGCCTGAGGCTGGACGGG GAGGTCCTCACCGACCCCATGCTCCAGGTGGACCTCTCCCGGCCCCGCATCCTGCAGCGG GGCAAGGACCGCTTCGTGCGGGTGCGGCTTTCGGACTGA PF00579 tRNA-synt_1b function purine nucleotide binding function adenyl nucleotide binding function ATP binding function nucleic acid binding function tyrosine-tRNA ligase activity function RNA binding function binding function ligase activity function catalytic activity function ligase activity, forming phosphoric ester bonds function RNA ligase activity function tRNA ligase activity function nucleotide binding process RNA metabolism process tRNA metabolism process tRNA aminoacylation process tRNA aminoacylation for protein translation process tyrosyl-tRNA aminoacylation process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process process metabolism process cellular metabolism BE0001936 Pseudomonalisin Pseudomonas sp. (strain 101) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Pseudomonalisin Hydrolysis of the B chain of insulin at 13- Glu-|-Ala-14, 15-Leu-|-Tyr-16 and 25-Phe-|-Tyr-26 and angiotensin I at 4-Tyr-|-Ile-5. A good synthetic substrate is Lys-Pro-Ile-Glu- Phe-|-Phe(NO(2))-Arg-Leu pcp Periplasm None 5.92 61073.0 Pseudomonas sp. (strain 101) GenBank Gene Database D37970 GenBank Protein Database 688417 UniProtKB P42790 UniProt Accession PICP_PSESR EC 3.4.21.100 Pepstatin-insensitive carboxyl proteinase Pseudomonalisin precursor Pseudomonapepsin >Pseudomonalisin precursor MKSSAAKQTVLCLNRYAVVALPLAIASFAAFGASPASTLWAPTDTKAFVTPAQVEARSAA PLLELAAGETAHIVVSLKLRDEAQLKQLAQAVNQPGNAQFGKFLKRRQFLSQFAPTEAQV QAVVAHLRKNGFVNIHVVPNRLLISADGSAGAVKAAFNTPLVRYQLNGKAGYANTAPAQV PQDLGEIVGSVLGLQNVTRAHPMLKVGERSAAKTLAAGTAKGHNPTEFPTIYDASSAPTA ANTTVGIITIGGVSQTLQDLQQFTSANGLASVNTQTIQTGSSNGDYSDDQQGQGEWDLDS QSIVGSAGGAVQQLLFYMADQSASGNTGLTQAFNQAVSDNVAKVINVSLGWCEADANADG TLQAEDRIFATAAAQGQTFSVSSGDEGVYECNNRGYPDGSTYSVSWPASSPNVIAVGGTT LYTTSAGAYSNETVWNEGLDSNGKLWATGGGYSVYESKPSWQSVVSGTPGRRLLPDISFD AAQGTGALIYNYGQLQQIGGTSLASPIFVGLWARLQSANSNSLGFPAASFYSAISSTPSL VHDVKSGNNGYGGYGYNAGTGWDYPTGWGSLDIAKLSAYIRSNGFGH >1764 bp ATGAAGTCGTCAGCCGCAAAACAAACGGTCCTGTGTCTAAACCGTTACGCGGTCGTTGCT TTGCCTCTCGCTATTGCTTCGTTCGCTGCGTTCGGCGCATCGCCCGCGTCCACACTGTGG GCGCCCACCGACACGAAGGCGTTTGTAACGCCCGCCCAGGTCGAGGCGCGCAGTGCGGCG CCGTTGCTCGAACTCGCCGCCGGCGAGACCGCGCATATCGTCGTCAGCCTCAAGCTTCGC GACGAGGCGCAACTGAAGCAACTCGCGCAGGCAGTCAACCAGCCGGGCAACGCGCAGTTC GGCAAATTCCTCAAGCGTCGGCAATTCCTCTCGCAATTCGCGCCGACCGAGGCGCAAGTG CAGGCCGTCGTCGCGCATTTACGGAAGAACGGCTTCGTCAACATTCACGTCGTGCCGAAC CGCCTGCTGATTTCCGCCGACGGCAGCGCCGGCGCCGTCAAAGCGGCCTTCAACACGCCG CTGGTTCGCTATCAGCTGAACGGCAAGGCCGGCTACGCGAACACGGCGCCGGCACAGGTG CCGCAGGATCTCGGCGAGATCGTCGGTTCGGTGCTCGGCTTGCAGAACGTCACGCGTGCC CATCCGATGCTGAAGGTCGGCGAGCGTTCCGCCGCGAAGACGCTGGCCGCCGGTACGGCC AAGGGCCACAATCCGACCGAGTTCCCAACGATCTACGACGCCAGCAGCGCGCCCACCGCG GCGAACACGACGGTCGGCATCATCACGATCGGCGGCGTCTCGCAGACGCTTCAGGATCTC CAGCAGTTCACCAGCGCGAATGGCCTTGCGTCCGTCAACACGCAGACGATCCAGACCGGA TCGTCGAATGGCGACTACAGCGACGATCAGCAAGGCCAGGGTGAGTGGGACCTCGACAGC CAGTCGATTGTCGGTTCCGCGGGCGGCGCGGTGCAGCAACTGCTGTTCTACATGGCCGAT CAAAGCGCGTCCGGCAACACCGGCCTCACGCAGGCGTTCAATCAGGCGGTGTCCGATAAC GTCGCGAAGGTGATCAACGTGTCGCTCGGCTGGTGTGAAGCCGATGCCAACGCTGACGGC ACGCTGCAGGCCGAAGATCGCATCTTCGCGACGGCCGCGGCACAAGGGCAAACCTTCTCG GTGTCGTCCGGCGATGAGGGCGTGTACGAATGCAACAACCGCGGCTACCCTGACGGCAGC ACCTATTCGGTATCGTGGCCGGCCTCGTCGCCCAACGTGATCGCCGTCGGCGGCACGACG CTTTACACGACGTCAGCAGGCGCCTACTCGAACGAAACCGTCTGGAACGAAGGGCTCGAC AGCAACGGCAAGCTCTGGGCAACCGGCGGTGGCTACAGCGTGTACGAGTCGAAGCCGTCG TGGCAGTCGGTGGTGAGCGGCACGCCGGGCCGGCGTCTGCTACCCGACATCTCCTTCGAC GCGGCGCAGGGCACGGGCGCACTGATTTACAACTACGGCCAGCTTCAGCAGATCGGCGGG ACGAGCCTCGCTTCGCCAATCTTCGTCGGGCTGTGGGCACGTTTGCAGAGCGCGAATTCG AATAGCCTGGGCTTCCCCGCAGCCAGCTTTTACAGCGCCATTAGCTCGACGCCTTCGCTG GTGCACGACGTGAAATCGGGTAACAACGGCTACGGCGGCTATGGTTACAACGCAGGCACC GGTTGGGACTATCCGACCGGATGGGGAAGCCTCGATATTGCGAAGCTGTCCGCTTATATC AGGAGCAACGGCTTTGGACATTGA PF00082 Peptidase_S8 PF09286 Pro-kuma_activ BE0000230 Tyrosine--tRNA ligase, cytoplasmic Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine--tRNA ligase, cytoplasmic Translation, ribosomal structure and biogenesis YARS 1p35.1 Cytoplasm None 7.05 59013.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12840 GenAtlas YARS GeneCards YARS GenBank Gene Database U40714 GenBank Protein Database 1184699 UniProtKB P54577 UniProt Accession SYYC_HUMAN EC 6.1.1.1 Tyrosyl--tRNA ligase TyrRS >Tyrosyl-tRNA synthetase, cytoplasmic GDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKIYWGTATTGKPHVAYFVPMSKIAD FLKAGCEVTILFADLHAYLDNMKAPWELLELRVSYYENVIKAMLESIGVPLEKLKFIKGT DYQLSKEYTLDVYRLSSVVTQHDSKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDA QFGGIDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDV KKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTAYVDLEKDFAA EVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPSKQKPMAKGPAKNSEPE EVIPSRLDIRVGKIITVEKHPDADSLYVEKIDVGEAEPRTVVSGLVQFVPKEELQDRLVV VLCNLKPQKMRGVESQGMLLCASIEGINRQVEPLDPPAGSAPGEHVFVKGYEKGQPDEEL KPKKKVFEKLQADFKISEECIAQWKQTNFMTKLGSISCKSLKGGNIS >1587 bp ATGGGGGACGCTCCCAGCCCTGAAGAGAAACTGCACCTTATCACCCGGAACCTGCAGGAG GTTCTGGGGGAAGAGAAGCTGAAGGAGATACTGAAGGAGCGGGAACTTAAAATTTACTGG GGAACGGCAACCACGGGCAAACCACATGTGGCTTACTTTGTGCCCATGTCAAAGATTGCA GACTTCTTAAAGGCAGGGTGTGAGGTAACAATTCTGTTTGCGGACCTCCACGCATACCTG GATAACATGAAAGCCCCATGGGAACTTCTAGAACTCCGAGTCAGTTACTATGAGAATGTG ATCAAAGCAATGCTGGAGAGCATTGGTGTGCCCTTGGAGAAGCTCAAGTTCATCAAAGGC ACTGATTACCAGCTCAGCAAAGAGTACACACTAGATGTGTACAGACTCTCCTCCGTGGTC ACACAGCACGATTCCAAGAAGGCTGGAGCTGAGGTGGTAAAGCAGGTGGAGCACCCTTTG CTGAGTGGCCTCTTATACCCCGGACTGCAGGCTTTGGATGAAGAGTATTTAAAAGTAGAT GCCCAATTTGGAGGCATTGATCAGAGAAAGATTTTCACCTTTGCAGAGAAGTACCTCCCT GCACTTGGCTATTCAAAACGGGTCCATCTGATGAATCCTATGGTTCCAGGATTAACAGGC AGCAAAATGAGCTCTTCAGAAGAGGAGTCCAAGATTGATCTCCTTGATCGGAAGGAGGAT GTGAAGAAAAAACTGAAGAAGGCCTTCTGTGAGCCAGGAAATGTGGAGAACAATGGGGTT CTGTCCTTCATCAAGCATGTCCTTTTTCCCCTTAAGTCCGAGTTTGTGATCCTACGAGAT GAGAAATGGGGTGGAAACAAAACCTACACAGCTTACGTGGACCTGGAAAAGGACTTTGCT GCTGAGGTTGTACATCCTGGAGACCTGAAGAATTCTGTTGAAGTCGCACTGAACAAGTTG CTGGATCCAATCCGGGAAAAGTTTAATACCCCTGCCCTGAAAAAACTGGCCAGCGCTGCC TACCCAGATCCCTCAAAGCAGAAGCCAATGGCCAAAGGCCCTGCCAAGAATTCAGAACCA GAGGAGGTCATCCCATCCCGGCTGGATATCCGTGTGGGGAAAATCATCACTGTGGAGAAG CACCCAGATGCAGACAGCCTGTATGTAGAGAAGATTGACGTGGGGGAAGCTGAACCACGG ACTGTGGTGAGCGGCCTGGTACAGTTCGTGCCCAAGGAGGAACTGCAGGACAGGCTGGTA GTGGTGCTGTGCAACCTGAAACCCCAGAAGATGAGAGGAGTCGAGTCCCAAGGCATGCTT CTGTGTGCTTCTATAGAAGGGATAAACCGCCAGGTTGAACCTCTGGACCCTCCGGCAGGC TCTGCTCCTGGTGAGCACGTGTTTGTGAAGGGCTATGAAAAGGGCCAACCAGATGAGGAG CTCAAGCCCAAGAAGAAAGTCTTCGAGAAGTTGCAGGCTGACTTCAAAATTTCTGAGGAG TGCATCGCACAGTGGAAGCAAACCAACTTCATGACCAAGCTGGGCTCCATTTCCTGTAAA TCGCTGAAAGGGGGGAACATTAGCTAG PF00579 tRNA-synt_1b PF01588 tRNA_bind function catalytic activity function ligase activity, forming phosphoric ester bonds function RNA ligase activity function tRNA ligase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function ATP binding function nucleic acid binding function tyrosine-tRNA ligase activity function RNA binding function tRNA binding function binding function ligase activity process metabolism process cellular metabolism process RNA metabolism process tRNA metabolism process tRNA aminoacylation process tRNA aminoacylation for protein translation process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process tyrosyl-tRNA aminoacylation process physiological process BE0004369 Tyrosine--tRNA ligase APMV # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine--tRNA ligase Translation, ribosomal structure and biogenesis Catalyzes the attachment of tyrosine to tRNA(Tyr) in a two-step reaction:tyrosine is first activated by ATP to form Tyr- AMP and then transferred to the acceptor end of tRNA(Tyr) (By similarity) YARS None 5.16 39722.2 APMV GeneCards YARS GenBank Gene Database AY653733 GenBank Protein Database 55416626 UniProtKB Q5UPJ7 UniProt Accession SYY_MIMIV Tyrosine--tRNA ligase TyrRS >Tyrosyl-tRNA synthetase MENTDHTNNEHRLTQLLSIAEECETLDRLKQLVDSGRIFTAYNGFEPSGRIHIAQALITV MNTNNIIECGGQMIIYIADWFAKMNLKMNGDINKIRELGRYFIEVFKACGINLDGTRFIW ASEFIASNPSYIERMLDIAEFSTISRVKRCCQIMGRNESDCLKASQIFYPCMQAADVFEL VPEGIDICQLGIDQRKVNMLAIEYANDRGLKIPISLSHHMLMSLSGPKKKMSKSDPQGAI FMDDTEQEVSEKISRAYCTDETFDNPIFEYIKYLLLRWFGTLNLCGKIYTDIESIQEDFS SMNKRELKTDVANYINTIIDLVREHFKKPELSELLSNVKSYQQPSK >2388 bp ATGACTTATGTCAAAAAATATCATCCTACCACTAAATATTATGGTATTATTCATGGTGAA AAGTATGAATTACAAGACGTTTTATTTTACAGTTTTAATTACTCTAATAGAGAAGAAGTA TGTCCAATTAGTGGTACTGCACATAAATCCAACGGATTTTATGTAATTGAAACCAGTAAA GGATACTTTATGAAATGCCATTCTGATAAATGTAAGAATAAAAAAGCCAAATATCTAGGT CCAGCTGATGCGACAGATATGTTTGTTAAATGTGCCAATCAAATTGATCAACAATACCTG ATTATGAAAGGAGGAATTGCCGATGCTCCTAAAGAACCAGTTAAAGATATCATTATCAAT TGGTTATCCAATGATAAAATTAAAACGTTGGCTGTTCGATCTCCAATGGGAACTGGAAAG ACAACCATGATCAAAAAAATTCTTGATCATTATGACAATATCAAAAAAATATTATGGATA TCTCATAGACAAACTTTATCCAAACAAATTTACGGATCTTTCAAAAATCACGGATTTGTT AATTACATGGATCAAAAAGGTAATCTGTTCGAACATGATAGACTTATTATTCAGATTGAT AGTTTAAAAAGGATTTTTAAATACGACAAAGATTATAATACTGTATTTAAACAGTATGAT TTGGTTATTATTGATGAGATCGAAGGGAACATGAATCATTTTATGAGTCCATATTTGAGA AAAGATTCTGATTTTTCTGTCAGACAAACTTTTCAGAAAATGTTGAATTGTATTGATACT GCTAAGAAACTACTAGTATTAGATGCCGATTTAGGAATGAGAAGTAAATTGTTTATTGAT AATTTCGGTAAATCTATTGTCGTCAATAATAATTATAAACCTATCCAGAAGATTTTTGAG ATTACTAATGATCTCTCTAGTTTTCAAGAAATTCTTCTAGCCGATATTAAAGATGGTAAA AATGTTTGTGTTGTTTCTATGTCAGCATCTTACTTGGATAAACTTGAACCTAAATTTGCC GGATTAAAGTATGTTATCCATACAAGTAAATCTGATGACAAACTCAAGAACGAACTTGAG AATGTAAATTATTTCTGGAAGAAATTTCAGATATGTTGTTTTAGTCCGACAATTGAATGT GGTGTTGATTTCAATGAGAAGCATTTTGATAAGATTTATTGTTATCTAAAAAATGGTTCC AAAACATGTTCACAAAGAAGTTTGTTGCAAATGGTTGGTAGGATTAGACAATTAGGTAAT AATAAAATTCTCTGTTACTATTCAGGTCCTACTAATATTGATGCTGATATTTACACTTAT GATGATATTCTTGGATATTTTAGACATTATGAAAAAATAAATGGTCGAAAAGTATTAGAA AATGTCGAATACAAAAAATTTATAGCCAATGGTGAAGTTACACTGAAAAGAGTTAGTGCT AATATTTCTCTATTTGATCATATTCACATTTATAATGAAGTCGAAGAATCCAATAAAAAT CACTCGATGTTCATAACGGTGTTGTTTAAATTAATCCAAAGAGCCGGTCATTCAATGATT TTTAATACTGTTGAAGAACCTGAAGAAGTTGAACCTGATAATAATGTCATAAGTCATGCA GAAATTTTATCTATGATTAATGAAACAAAATACAAAATTTCAGATCTTATGAAAAAACAA TCTAAAAATCAATTGTCACGTACCGAAAAATTGGTCCTAGAAAAATACTTTTTTATGAAA AATTTTGGTGTCAAAGATTCTTCTAATAAAGATGAATTCGTTAAATTTCACAAAAAATAT GCCAATAAAGAAATCACATTCAAACATTTTAAGAGATTTTTTGGTTATGATAATCCTAAT AATTCGATAGACGAATTAAAACATCTAGATATATTTGTTTCTAATAAGAAACCACCAAAC AATAATAATAATAATTTCTTGGACGAACACAATGATAGTAAGGATGCTGTCAGAGATAAA ATTATCGTTAATTTCCTTAATCTAATTCTAGATGTGAAAAAGAACGGATATGGACCAGAT GATTTAGGCTACACATTAACTCAAGATGAACATAATACTGCTGTTTTAACTGTTGCTGAA CAGTCTATGTACTTTGCAAACGAAGATAAATACAGACCTTTATTCAATAAAAATAAAGGT AAATTCAAAGAAATAAATGAATACAATTTCAAACATTACTTCAAAACTGTAAAGGCTATT CTTCAATCTTATGGAATAGATTACTATAGAGGTAATAGAAAAAGAGTCAATAGTAGAAGA GAATTTGAATATTCTTTATCTGTCGATAAACAGATAAGGGATATTGTCGATTTTAAGTTC GGATTATCTGATACTGTTGATGAATTTCCTAATTTGTTCCATAAATAG PF00579 tRNA-synt_1b function purine nucleotide binding function adenyl nucleotide binding function ATP binding function ligase activity function binding function ligase activity, forming phosphoric ester bonds function RNA ligase activity function catalytic activity function tRNA ligase activity function nucleotide binding process tRNA aminoacylation process tRNA aminoacylation for protein translation process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process process metabolism process RNA metabolism process cellular metabolism process tRNA metabolism "
drug:Tyrosyladenylate	" experimental This compound belongs to the purine nucleosides and analogues. These are compounds comprising a purine base attached to a sugar. Purine Nucleosides and Analogues Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Glycoamino Acids and Derivatives Alpha Amino Acid Amides Amphetamines and Derivatives Pentoses Phenylpropylamines Purines and Purine Derivatives Aminopyrimidines and Derivatives Phenols and Derivatives Primary Aromatic Amines N-substituted Imidazoles Oxolanes Sulfuric Acid Amide Esters Tetrahydrofurans Organic Sulfites 1,2-Diols Secondary Alcohols Carboxylic Acid Amides Enolates Ethers Enols Polyamines Monoalkylamines alpha-amino acid amide alpha-amino acid or derivative amphetamine or derivative pentose monosaccharide phenylpropylamine purine imidazopyrimidine phenol derivative aminopyrimidine primary aromatic amine n-substituted imidazole sulfuric acid amide ester benzene pyrimidine monosaccharide tetrahydrofuran sulfuric acid derivative organic sulfite azole imidazole oxolane carboxamide group 1,2-diol secondary alcohol enolate polyamine carboxylic acid derivative enol ether amine alcohol primary amine organonitrogen compound primary aliphatic amine logP -0.71 ALOGPS logS -2.4 ALOGPS Water Solubility 2.15e+00 g/l ALOGPS logP -2.6 ChemAxon IUPAC Name (2S)-2-amino-1-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-(4-hydroxyphenyl)propan-1-one ChemAxon Traditional IUPAC Name (2S)-2-amino-1-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)-3-(4-hydroxyphenyl)propan-1-one ChemAxon Molecular Weight 509.493 ChemAxon Monoisotopic Weight 509.132881437 ChemAxon SMILES N[C@@H](CC1=CC=C(O)C=C1)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N ChemAxon Molecular Formula C19H23N7O8S ChemAxon InChI InChI=1S/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12-,14-,15+,19+/m0/s1 ChemAxon InChIKey InChIKey=MJZAZMKENKZBAJ-NEYKFGMSSA-N ChemAxon Polar Surface Area (PSA) 238.03 ChemAxon Refractivity 118.74 ChemAxon Polarizability 48.24 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 13 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 2.74 ChemAxon pKa (strongest basic) 6.42 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936642 PubChem Substance 46507246 PDB YSA BE0002031 Tyrosine--tRNA ligase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Tyrosine--tRNA ligase Translation, ribosomal structure and biogenesis Catalyzes the attachment of tyrosine to tRNA(Tyr) in a two-step reaction:tyrosine is first activated by ATP to form Tyr- AMP and then transferred to the acceptor end of tRNA(Tyr) tyrS Cytoplasm None 5.55 47527.0 Escherichia coli (strain K12) GenBank Gene Database J01719 GenBank Protein Database 148094 UniProtKB P0AGJ9 UniProt Accession SYY_ECOLI EC 6.1.1.1 Tyrosine--tRNA ligase TyrRS >Tyrosyl-tRNA synthetase MASSNLIKQLQERGLVAQVTDEEALAERLAQGPIALYCGFDPTADSLHLGHLVPLLCLKR FQQAGHKPVALVGGATGLIGDPSFKAAERKLNTEETVQEWVDKIRKQVAPFLDFDCGENS AIAANNYDWFGNMNVLTFLRDIGKHFSVNQMINKEAVKQRLNREDQGISFTEFSYNLLQG YDFACLNKQYGVVLQIGGSDQWGNITSGIDLTRRLHQNQVFGLTVPLITKADGTKFGKTE GGAVWLDPKKTSPYKFYQFWINTADADVYRFLKFFTFMSIEEINALEEEDKNSGKAPRAQ YVLAEQVTRLVHGEEGLQAAKRITECLFSGSLSALSEADFEQLAQDGVPMVEMEKGADLM QALVDSELQPSRGQARKTIASNAITINGEKQSDPEYFFKEEDRLFGRFTLLRRGKKNYCL ICWK >1275 bp ATGGCAAGCAGTAACTTGATTAAACAATTGCAAGAGCGGGGGCTGGTAGCCCAGGTGACG GACGAGGAAGCGTTAGCAGAGCGACTGGCGCAAGGCCCGATCGCGCTCTATTGCGGCTTC GATCCTACCGCTGACAGCTTGCATTTGGGGCATCTTGTTCCATTGTTATGCCTGAAACGC TTCCAGCAGGCGGGCCACAAGCCGGTTGCGCTGGTAGGCGGCGCGACGGGTCTGATTGGC GACCCGAGCTTCAAAGCTGCCGAGCGTAAGCTGAACACCGAAGAAACTGTTCAGGAGTGG GTGGACAAAATCCGTAAGCAGGTTGCCCCGTTCCTCGATTTCGACTGTGGAGAAAACTCT GCTATCGCGGCGAACAACTATGACTGGTTCGGCAATATGAATGTGCTGACCTTCCTGCGC GATATTGGCAAACACTTCTCCGTTAACCAGATGATCAACAAAGAAGCGGTTAAGCAGCGT CTCAACCGTGAAGATCAGGGGATTTCGTTCACTGAGTTTTCCTACAACCTGTTGCAGGGT TATGACTTCGCCTGTCTGAACAAACAGTACGGTGTGGTGCTGCAAATTGGTGGTTCTGAC CAGTGGGGTAACATCACTTCTGGTATCGACCTGACCCGTCGTCTGCATCAGAATCAGGTG TTTGGCCTGACCGTTCCGCTGATCACTAAAGCAGATGGCACCAAATTTGGTAAAACTGAA GGCGGCGCAGTCTGGTTGGATCCGAAGAAAACCAGCCCGTACAAATTCTACCAGTTCTGG ATCAACACTGCGGATGCCGACGTTTACCGCTTCCTGAAGTTCTTCACCTTTATGAGCATT GAAGAGATCAACGCCCTGGAAGAAGAAGATAAAAACAGCGGTAAAGCACCGCGCGCCCAG TATGTACTGGCGGAGCAGGTGACTCGTCTGGTTCACGGTGAAGAAGGTTTACAGGCGGCA AAACGTATTACCGAATGCCTGTTCAGCGGTTCTTTGAGTGCGCTGAGTGAAGCGGACTTC GAACAGCTGGCGCAGGACGGCGTACCGATGGTTGAGATGGAAAAGGGCGCAGACCTGATG CAGGCACTGGTCGATTCTGAACTGCAACCTTCCCGTGGTCAGGCACGTAAAACTATCGCC TCCAATGCCATCACCATTAACGGTGAAAAACAGTCCGATCCTGAATACTTCTTTAAAGAA GAAGATCGTCTGTTTGGTCGTTTTACCTTACTGCGTCGCGGTAAAAAGAATTACTGTCTG ATTTGCTGGAAATAA PF01479 S4 PF00579 tRNA-synt_1b function ligase activity function catalytic activity function ligase activity, forming phosphoric ester bonds function RNA ligase activity function tRNA ligase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function ATP binding function nucleic acid binding function tyrosine-tRNA ligase activity function RNA binding function binding process metabolism process cellular metabolism process RNA metabolism process tRNA metabolism process tRNA aminoacylation process tRNA aminoacylation for protein translation process tyrosyl-tRNA aminoacylation process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process "
drug:Tyvelose	" experimental This compound belongs to the oxanes. These are compounds containing an oxane(tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Oxanes Organic Compounds Heterocyclic Compounds Oxanes Secondary Alcohols Hemiacetals Polyols Polyamines secondary alcohol polyol hemiacetal ether polyamine alcohol logP -1.7 ALOGPS logS 0.76 ALOGPS Water Solubility 8.48e+02 g/l ALOGPS logP -1.2 ChemAxon IUPAC Name (2S,3S,5R,6S)-6-methyloxane-2,3,5-triol ChemAxon Traditional IUPAC Name abequose ChemAxon Molecular Weight 148.1571 ChemAxon Monoisotopic Weight 148.073558872 ChemAxon SMILES C[C@@H]1O[C@H](O)[C@@H](O)C[C@H]1O ChemAxon Molecular Formula C6H12O4 ChemAxon InChI InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6-/m0/s1 ChemAxon InChIKey InChIKey=KYPWIZMAJMNPMJ-FSIIMWSLSA-N ChemAxon Polar Surface Area (PSA) 69.92 ChemAxon Refractivity 33.28 ChemAxon Polarizability 14.5 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.43 ChemAxon pKa (strongest basic) -3.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 30943 PubChem Compound 46936431 PubChem Substance 46508830 PDB TYV BE0001295 Bifunctional tail protein Enterobacteria phage P22 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Bifunctional tail protein Non-covalently bound to the neck of the phage capsid and essential for phage adsorption to the bacterial host. It displays endorhamnosidase enzymatic activity, hydrolyzing the alpha-1,3-O- glycosidic linkage between rhamnose and galactose of the O-antigen polysaccharide 9 None 5.25 71858.0 Enterobacteria phage P22 GenBank Gene Database J02473 UniProtKB P12528 UniProt Accession TSPE_BPP22 EC 3.2.1.- Endorhamnosidase Late protein gp9 TSP >Bifunctional tail protein MTDITANVVVSNPRPIFTESRSFKAVANGKIYIGQIDTDPVNPANQIPVYIENEDGSHVQ ITQPLIINAAGKIVYNGQLVKIVTVQGHSMAIYDANGSQVDYIANVLKYDPDQYSIEADK KFKYSVKLSDYPTLQDAASAAVDGLLIDRDYNFYGGETVDFGGKVLTIECKAKFIGDGNL IFTKLGKGSRIAGVFMESTTTPWVIKPWTDDNQWLTDAAAVVATLKQSKTDGYQPTVSDY VKFPGIETLLPPNAKGQNITSTLEIRECIGVEVHRASGLMAGFLFRGCHFCKMVDANNPS GGKDGIITFENLSGDWGKGNYVIGGRTSYGSVSSAQFLRNNGGFERDGGVIGFTSYRAGE SGVKTWQGTVGSTTSRNYNLQFRDSVVIYPVWDGFDLGADTDMNPELDRPGDYPITQYPL HQLPLNHLIDNLLVRGALGVGFGMDGKGMYVSNITVEDCAGSGAYLLTHESVFTNIAIID TNTKDFQANQIYISGACRVNGLRLIGIRSTDGQGLTIDAPNSTVSGITGMVDPSRINVAN LAEEGLGNIRANSFGYDSAAIKLRIHKLSKTLDSGALYSHINGGAGSGSAYTQLTAISGS TPDAVSLKVNHKDCRGAEIPFVPDIASDDFIKDSSCFLPYWENNSTSLKALVKKPNGELV RLTLATL PF09008 Head_binding PF09251 PhageP22-tail "
drug:U-Pi-a-Pi	" experimental This compound belongs to the purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Purine Ribonucleoside Diphosphates Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Purine Ribonucleoside 3',5'-Bisphosphates Disaccharide Phosphates Pyrimidine Nucleosides and Analogues Other Disaccharides Organic Pyrophosphates Purines and Purine Derivatives Pyrimidones Aminopyrimidines and Derivatives Primary Aromatic Amines Hydropyrimidines Organophosphate Esters N-substituted Imidazoles Organic Phosphoric Acids Oxolanes Tetrahydrofurans Secondary Alcohols Ethers Polyamines pentose disaccharide disaccharide phosphate disaccharide organic pyrophosphate imidazopyrimidine purine aminopyrimidine pyrimidone phosphoric acid ester hydropyrimidine n-substituted imidazole organic phosphate primary aromatic amine pyrimidine azole imidazole oxolane tetrahydrofuran secondary alcohol polyamine ether primary amine alcohol organonitrogen compound amine logP -0.57 ALOGPS logS -2.2 ALOGPS Water Solubility 5.12e+00 g/l ALOGPS logP -6.1 ChemAxon IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({[(2S,3R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid ChemAxon Molecular Weight 797.3476 ChemAxon Monoisotopic Weight 797.026132387 ChemAxon SMILES NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[C@@H]2C[C@@H](O[C@H]2COP(O)(O)=O)N2C=CC(=O)NC2=O)[C@H](OP(O)(O)=O)[C@H]1O ChemAxon Molecular Formula C19H27N7O20P4 ChemAxon InChI InChI=1S/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12-,14-,15+,18-/m1/s1 ChemAxon InChIKey InChIKey=JIAJERGOUFOENU-WEVDFKDHSA-N ChemAxon Polar Surface Area (PSA) 393.53 ChemAxon Refractivity 153.96 ChemAxon Polarizability 63.13 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 19 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 0.68 ChemAxon pKa (strongest basic) 4.93 ChemAxon Physiological Charge -6 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936598 PubChem Substance 46505448 PDB PUA BE0003317 Ribonuclease pancreatic Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ribonuclease pancreatic Involved in nucleic acid binding Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single stranded and double stranded RNA RNASE1 14q11.2 Secreted protein None 8.94 17644.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10044 GenAtlas RNASE1 GenBank Gene Database D26129 UniProtKB P07998 UniProt Accession RNAS1_HUMAN EC 3.1.27.5 HP-RNase RIB-1 Ribonuclease pancreatic precursor RNase 1 RNase A RNase UpI-1 >Ribonuclease pancreatic MALEKSLVRLLLLVLILLVLGWVQPSLGKESRAKKFQRQHMDSDSSPSSSSTYCNQMMRR RNMTQGRCKPVNTFVHEPLVDVQNVCFQEKVTCKNGQGNCYKSNSSMHITDCRLTNGSRY PNCAYRTSPKERHIIVACEGSPYVPVHFDASVEDST >471 bp ATGGCTCTGGAGAAGTCTCTTGTCCGGCTCCTTCTGCTTGTCCTGATACTGCTGGTGCTG GGCTGGGTCCAGCCTTCCCTGGGCAAGGAATCCCGGGCCAAGAAATTCCAGCGGCAGCAT ATGGACTCAGACAGTTCCCCCAGCAGCAGCTCCACCTACTGTAACCAAATGATGAGGCGC CGGAATATGACACAGGGGCGGTGCAAACCAGTGAACACCTTTGTGCACGAGCCCCTGGTA GATGTCCAGAATGTCTGTTTCCAGGAAAAGGTCACCTGCAAGAACGGGCAGGGCAACTGC TACAAGAGCAACTCCAGCATGCACATCACAGACTGCCGCCTGACAAACGGCTCCAGGTAC CCCAACTGTGCATACCGGACCAGCCCGAAGGAGAGACACATCATTGTGGCCTGTGAAGGG AGCCCATATGTGCCAGTCCACTTTGATGCTTCTGTGGAGGACTCTACCTAA PF00074 RnaseA function hydrolase activity function nucleic acid binding function hydrolase activity, acting on ester bonds function nuclease activity function endonuclease activity function endoribonuclease activity function endoribonuclease activity, producing 3'-phosphomonoesters function pancreatic ribonuclease activity function binding function catalytic activity "
drug:UBIQUINONE-1	" experimental This compound belongs to the ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Ubiquinones Organic Compounds Lipids Prenol Lipids Quinone and Hydroquinone Lipids p-Quinones p-Benzoquinones Polyamines Ethers p-benzoquinone p-quinone quinone ketone polyamine ether carbonyl group logP 2.2 ALOGPS logS -3 ALOGPS Water Solubility 2.39e-01 g/l ALOGPS logP 2.22 ChemAxon IUPAC Name 2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione ChemAxon Traditional IUPAC Name ubiquinone-1 ChemAxon Molecular Weight 250.2903 ChemAxon Monoisotopic Weight 250.120509064 ChemAxon SMILES COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O ChemAxon Molecular Formula C14H18O4 ChemAxon InChI InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3 ChemAxon InChIKey InChIKey=SOECUQMRSRVZQQ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 52.6 ChemAxon Refractivity 72.38 ChemAxon Polarizability 26.85 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -4.7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 46234 ChemSpider 4307 PDB UQ1 BE0003849 Photosynthetic reaction center cytochrome c subunit Rhodopseudomonas viridis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Photosynthetic reaction center cytochrome c subunit Involved in electron carrier activity The reaction center of purple bacteria contain a tightly bound cytochrome molecule which re-reduces the photo oxidized primary electron donor pufC Cell membrane None 9.51 39370.9 Rhodopseudomonas viridis GeneCards pufC GenBank Gene Database X05768 GenBank Protein Database 758274 UniProtKB P07173 UniProt Accession CYCR_RHOVI Cytochrome c558/c559 >Photosynthetic reaction center cytochrome c subunit MKQLIVNSVATVALASLVAGCFEPPPATTTQTGFRGLSMGEVLHPATVKAKKERDAQYPP ALAAVKAEGPPVSQVYKNVKVLGNLTEAEFLRTMTAITEWVSPQEGCTYCHDENNLASEA KYPYVVARRMLEMTRAINTNWTQHVAQTGVTCYTCHRGTPLPPYVRYLEPTLPLNNRETP THVERVETRSGYVVRLAKYTAYSALNYDPFTMFLANDKRQVRVVPQTALPLVGVSRGKER RPLSDAYATFALMMSISDSLGTNCTFCHNAQTFESWGKKSTPQRAIAWWGIRMVRDLNMN YLAPLNASLPASRLGRQGEAPQADCRTCHQGVTKPLFGASRLKDYPELGPIKAAAK PF02276 CytoC_RC function transporter activity function electron transporter activity process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process process metabolism BE0003850 Reaction center protein H chain Rhodopseudomonas viridis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Reaction center protein H chain Involved in bacteriochlorophyll binding The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis puhA Cellular chromatophore membrane 12-30 4.8 28498.2 Rhodopseudomonas viridis GeneCards puhA GenBank Gene Database X02659 GenBank Protein Database 46478 UniProtKB P06008 UniProt Accession RCEH_RHOVI Photosynthetic reaction center H subunit >Reaction center protein H chain MYHGALAQHLDIAQLVWYAQWLVIWTVVLLYLRREDRREGYPLVEPLGLVKLAPEDGQVY ELPYPKTFVLPHGGTVTVPRRRPETRELKLAQTDGFEGAPLQPTGNPLVDAVGPASYAER AEVVDATVDGKAKIVPLRVATDFSIAEGDVDPRGLPVVAADGVEAGTVTDLWVDRSEHYF RYLELSVAGSARTALIPLGFCDVKKDKIVVTSILSEQFANVPRLQSRDQITLREEDKVSA YYAGGLLYATPERAESLL >777 bp ATGTATCACGGCGCTCTCGCTCAACATTTAGACATCGCACAACTCGTATGGTACGCGCAG TGGCTGGTCATCTGGACGGTTGTCCTGCTGTACCTCCGCCGTGAGGACCGTCGCGAAGGC TACCCGCTGGTCGAGCCGCTTGGTCTCGTCAAGCTGGCGCCGGAAGACGGCCAGGTCTAC GAGCTGCCCTATCCCAAGACGTTCGTGCTCCCGCACGGCGGCACCGTCACGGTTCCGCGT CGTCGTCCGGAAACCCGCGAACTGAAGCTGGCGCAGACCGACGGCTTCGAAGGCGCCCCG CTGCAGCCGACCGGCAATCCGCTGGTCGACGCCGTCGGCCCGGCTTCGTATGCCGAGCGT GCGGAAGTGGTCGACGCCACGGTTGACGGCAAGGCCAAGATCGTCCCGCTGCGCGTTGCG ACCGACTTCTCGATCGCGGAAGGCGACGTCGATCCGCGTGGCCTGCCGGTGGTTGCCGCT GACGGCGTCGAGGCTGGTACGGTTACCGACCTCTGGGTCGACCGCTCGGAGCACTATTTC CGCTACCTCGAGCTCTCGGTGGCCGGCAGCGCCCGCACCGCGCTGATCCCGCTCGGCTTC TGCGACGTCAAGAAGGACAAGATCGTCGTGACGTCGATCCTGTCCGAGCAGTTCGCCAAC GTGCCGCGTCTGCAGAGCCGCGACCAGATCACGCTGCGCGAAGAAGACAAGGTGTCGGCC TACTACGCTGGCGGTCTGCTCTACGCGACGCCGGAGCGTGCGGAATCGTTGCTGTGA PF05239 PRC PF03967 PRCH BE0003851 Reaction center protein L chain Rhodopseudomonas viridis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Reaction center protein L chain Involved in bacteriochlorophyll binding The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis pufL Cellular chromatophore membrane 33-53 84-111 116-139 171-198 226-249 6.95 30578.2 Rhodopseudomonas viridis GeneCards pufL GenBank Gene Database X03915 GenBank Protein Database 46480 UniProtKB P06009 UniProt Accession RCEL_RHOVI Photosynthetic reaction center L subunit >Reaction center protein L chain MALLSFERKYRVRGGTLIGGDLFDFWVGPYFVGFFGVSAIFFIFLGVSLIGYAASQGPTW DPFAISINPPDLKYGLGAAPLLEGGFWQAITVCALGAFISWMLREVEISRKLGIGWHVPL AFCVPIFMFCVLQVFRPLLLGSWGHAFPYGILSHLDWVNNFGYQYLNWHYNPGHMSSVSF LFVNAMALGLHGGLILSVANPGDGDKVKTAEHENQYFRDVVGYSIGALSIHRLGLFLASN IFLTGAFGTIASGPFWTRGWPEWWGWWLDIPFWS >825 bp ATGGCACTGCTCAGCTTTGAGAGAAAGTATCGCGTCCGCGGGGGGACGCTGATCGGTGGA GACTTGTTCGATTTCTGGGTGGGGCCGTACTTTGTCGGCTTCTTCGGAGTTTCGGCAATC TTCTTCATTTTCCTCGGCGTTAGTTTGATCGGCTACGCGGCGTCTCAAGGGCCCACCTGG GATCCCTTCGCCATTAGCATCAATCCGCCCGACCTGAAGTACGGGCTCGGAGCGGCGCCG CTGCTCGAGGGCGGCTTCTGGCAGGCGATCACCGTCTGCGCTCTTGGTGCATTCATTTCG TGGATGCTCCGTGAGGTCGAAATTTCCCGCAAGCTCGGAATTGGTTGGCACGTCCCGCTG GCCTTCTGCGTTCCGATCTTCATGTTCTGCGTCCTGCAGGTTTTTCGCCCGCTGCTTCTT GGGTCGTGGGGTCATGCTTTCCCCTACGGCATCCTGAGCCATCTCGATTGGGTGAACAAC TTCGGGTATCAGTACCTTAACTGGCACTATAACCCGGGACACATGTCGTCCGTTTCGTTC CTGTTCGTGAACGCAATGGCGCTGGGTCTGCACGGTGGTCTGATTCTGTCGGTCGCTAAC CCGGGCGATGGCGACAAGGTCAAGACGGCAGAGCACGAGAACCAGTACTTCCGTGATGTC GTTGGCTATTCGATCGGCGCGCTCAGCATTCACCGCCTGGGCCTCTTCCTCGCCTCGAAT ATCTTCCTGACAGGCGCCTTTGGCACCATCGCTAGCGGTCCGTTCTGGACTCGCGGCTGG CCGGAATGGTGGGGCTGGTGGCTCGACATTCCGTTCTGGAGCTAA PF00124 Photo_RC component light-harvesting complex (sensu Proteobacteria) component protein complex component light-harvesting complex function transporter activity function electron transporter activity function electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity process physiological process process photosynthesis, light reaction process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process photosynthesis BE0003852 Reaction center protein M chain Rhodopseudomonas viridis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Reaction center protein M chain Involved in bacteriochlorophyll binding The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis pufM Cellular chromatophore membrane 52-76 111-137 143-166 198-223 260-284 7.3 36035.3 Rhodopseudomonas viridis GeneCards pufM GenBank Gene Database X03915 GenBank Protein Database 46480 UniProtKB P06010 UniProt Accession RCEM_RHOVI Photosynthetic reaction center M subunit >Reaction center protein M chain MADYQTIYTQIQARGPHITVSGEWGDNDRVGKPFYSYWLGKIGDAQIGPIYLGASGIAAF AFGSTAILIILFNMAAEVHFDPLQFFRQFFWLGLYPPKAQYGMGIPPLHDGGWWLMAGLF MTLSLGSWWIRVYSRARALGLGTHIAWNFAAAIFFVLCIGCIHPTLVGSWSEGVPFGIWP HIDWLTAFSIRYGNFYYCPWHGFSIGFAYGCGLLFAAHGATILAVARFGGDREIEQITDR GTAVERAALFWRWTIGFNATIESVHRWGWFFSLMVMVSASVGILLTGTFVDNWYLWCVKH GAAPDYPAYLPATPDPASLPGAPK >825 bp ATGGCACTGCTCAGCTTTGAGAGAAAGTATCGCGTCCGCGGGGGGACGCTGATCGGTGGA GACTTGTTCGATTTCTGGGTGGGGCCGTACTTTGTCGGCTTCTTCGGAGTTTCGGCAATC TTCTTCATTTTCCTCGGCGTTAGTTTGATCGGCTACGCGGCGTCTCAAGGGCCCACCTGG GATCCCTTCGCCATTAGCATCAATCCGCCCGACCTGAAGTACGGGCTCGGAGCGGCGCCG CTGCTCGAGGGCGGCTTCTGGCAGGCGATCACCGTCTGCGCTCTTGGTGCATTCATTTCG TGGATGCTCCGTGAGGTCGAAATTTCCCGCAAGCTCGGAATTGGTTGGCACGTCCCGCTG GCCTTCTGCGTTCCGATCTTCATGTTCTGCGTCCTGCAGGTTTTTCGCCCGCTGCTTCTT GGGTCGTGGGGTCATGCTTTCCCCTACGGCATCCTGAGCCATCTCGATTGGGTGAACAAC TTCGGGTATCAGTACCTTAACTGGCACTATAACCCGGGACACATGTCGTCCGTTTCGTTC CTGTTCGTGAACGCAATGGCGCTGGGTCTGCACGGTGGTCTGATTCTGTCGGTCGCTAAC CCGGGCGATGGCGACAAGGTCAAGACGGCAGAGCACGAGAACCAGTACTTCCGTGATGTC GTTGGCTATTCGATCGGCGCGCTCAGCATTCACCGCCTGGGCCTCTTCCTCGCCTCGAAT ATCTTCCTGACAGGCGCCTTTGGCACCATCGCTAGCGGTCCGTTCTGGACTCGCGGCTGG CCGGAATGGTGGGGCTGGTGGCTCGACATTCCGTTCTGGAGCTAA PF00124 Photo_RC component protein complex component light-harvesting complex component light-harvesting complex (sensu Proteobacteria) function electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity function transporter activity function electron transporter activity process generation of precursor metabolites and energy process electron transport process photosynthesis process physiological process process photosynthesis, light reaction process metabolism process cellular metabolism BE0000176 Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Energy production and conversion SDHA 5p15 Mitochondrion; mitochondrial inner membrane None 7.41 72692.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10680 GenAtlas SDHA GeneCards SDHA GenBank Gene Database D30648 GenBank Protein Database 506338 UniProtKB P31040 UniProt Accession DHSA_HUMAN EC 1.3.5.1 Flavoprotein subunit of complex II Fp Succinate dehydrogenase flavoprotein subunit, mitochondrial precursor >Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial precursor MSGVRGLSRLLSARRLALAKAWPTVLQTGTRGFHFTVDGNKRASAKVSDSISAQYPVVDH EFDAVVVGAGGAGLRAAFGLSEAGFNTACVTKLFPTRSHTVAAQGGINAALGNMEEDNWR WHFYDTVKGSDWLGDQDAIHYMTEQAPAAVVELENYGMPFSRTEDGKIYQRAFGGQSLKF GKGGQAHRCCCVADRTGHSLLHTLYGRSLRYDTSYFVEYFALDLLMENGECRGVIALCIE DGSIHRIRAKNTVVATGGYGRTYFSCTSAHTSTGDGTAMITRAGLPCQDLEFVQFHPTGI YGAGCLITEGCRGEGGILINSQGERFMERYAPVAKDLASRDVVSRSMTLEIREGRGCGPE KDHVYLQLHHLPPEQLATRLPGISETAMIFAGVDVTKEPIPVLPTVHYNMGGIPTNYKGQ VLRHVNGQDQIVPGLYACGEAACASVHGANRLGANSLLDLVVFGRACALSIEESCRPGDK VPPIKPNAGEESVMNLDKLRFADGSIRTSELRLSMQKSMQNHAAVFRVGSVLQEGCGKIS KLYGDLKHLKTFDRGMVWNTDLVETLELQNLMLCALQTIYGAEARKESRGAHAREDYKVR IDEYDYSKPIQGQQKKPFEEHWRKHTLSYVDVGTGKVTLEYRPVIDKTLNEADCATVPPA IRSY >1995 bp ATGTCGGGGGTCCGGGGCCTGTCGCGGCTGCTGAGCGCTCGGCGCCTGGCGCTGGCCAAG GCGTGGCCAACAGTGTTGCAAACAGGAACCCGAGGTTTTCACTTCACTGTTGATGGGAAC AAGAGGGCATCTGCTAAAGTTTCAGATTCCATTTCTGCTCAGTATCCAGTAGTGGATCAT GAATTTGATGCAGTGGTGGTAGGCGCTGGAGGGGCAGGCTTGCGAGCTGCATTTGGCCTT TCTGAGGCAGGGTTTAATACAGCATGTGTTACCAAGCTGTTTCCTACCAGGTCACACACT GTTGCAGCACAGGGAGGAATCAATGCTGCTCTGGGGAACATGGAGGAGGACAACTGGAGG TGGCATTTCTACGACACCGTGAAGGGCTCCGACTGGCTGGGGGACCAGGATGCCATCCAC TACATGACGGAGCAGGCCCCCGCCGCCGTGGTCGAGCTAGAAAATTATGGCATGCCGTTT AGCAGAACTGAAGATGGGAAGATTTATCAGCGTGCATTTGGTGGACAGAGCCTCAAGTTT GGAAAGGGCGGGCAGGCCCATCGGTGCTGCTGTGTGGCTGATCGGACTGGCCACTCGCTA TTGCACACCTTATATGGACGGTCTCTGCGATATGATACCAGCTATTTTGTGGAGTATTTT GCCTTGGATCTCCTGATGGAGAACGGGGAGTGCCGTGGTGTCATCGCACTGTGCATAGAG GACGGGTCCATCCATCGCATAAGAGCAAAGAACACTGTTGTTGCCACAGGAGGCTACGGG CGCACCTACTTCAGCTGCACGTCTGCCCACACCAGCACTGGCGACGGCACGGCCATGATC ACCAGGGCAGGCCTTCCTTGCCAGGACCTAGAGTTTGTTCAGTTCCACCCTACAGGCATA TATGGTGCTGGTTGTCTCATTACGGAAGGATGTCGTGGAGAGGGAGGCATTCTCATTAAC AGTCAAGGCGAAAGGTTTATGGAGCGATACGCCCCTGTCGCGAAGGACCTGGCGTCTAGA GATGTGGTGTCTCGGTCCATGACTCTGGAGATCCGAGAAGGAAGAGGCTGTGGCCCTGAG AAAGATCACGTCTACCTGCAGCTGCACCACCTACCTCCAGAGCAGCTGGCCACGCGCCTG CCTGGCATTTCAGAGACAGCCATGATCTTCGCTGGCGTGGACGTCACGAAGGAGCCGATC CCTGTCCTCCCCACCGTGCATTATAACATGGGCGGCATTCCCACCAACTACAAGGGGCAG GTCCTGAGGCACGTGAATGGCCAGGATCAGATTGTGCCCGGCCTGTACGCCTGTGGGGAG GCCGCCTGTGCCTCGGTACATGGTGCCAACCGCCTCGGGGCAAACTCGCTCTTGGACCTG GTTGTCTTTGGTCGGGCATGTGCCCTGAGCATCGAAGAGTCATGCAGGCCTGGAGATAAA GTCCCTCCAATTAAACCAAACGCTGGGGAAGAATCTGTCATGAATCTTGACAAATTGAGA TTTGCTGATGGAAGCATAAGAACATCGGAACTGCGACTCAGCATGCAGAAGTCAATGCAA AATCATGCTGCCGTGTTCCGTGTGGGAAGCGTGTTGCAAGAAGGTTGTGGGAAAATCAGC AAGCTCTATGGAGACCTAAAGCACCTGAAGACGTTCGACCGGGGAATGGTCTGGAACACG GACCTGGTGGAGACCCTGGAGCTGCAGAACCTGATGCTGTGTGCGCTGCAGACCATCTAC GGAGCAGAGGCACGGAAGGAGTCACGGGGCGCGCATGCCAGGGAAGACTACAAGGTGCGG ATTGATGAGTACGATTACTCCAAGCCCATCCAGGGGCAACAGAAGAAGCCCTTTGAGGAG CACTGGAGGAAGCACACCCTGTCCTATGTGGACGTTGGCACTGGGAAGGTCACTCTGGAA TATAGACCCGTGATCGACAAAACTTTGAACGAGGCTGACTGTGCCACCGTCCCGCCAGCC ATTCGCTCCTACTGA PF00890 FAD_binding_2 PF02910 Succ_DH_flav_C function catalytic activity function oxidoreductase activity, acting on the CH-CH group of donors function nucleotide binding function oxidoreductase activity function purine nucleotide binding function adenyl nucleotide binding function binding function FAD binding process main pathways of carbohydrate metabolism process metabolism process tricarboxylic acid cycle process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process process energy derivation by oxidation of organic compounds BE0002254 Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Energy production and conversion Succinate + ubiquinone = fumarate + ubiquinol SDHB 1p36.1-p35 Mitochondrion None 8.92 31630.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10681 GenAtlas SDHB GeneCards SDHB GenBank Gene Database U17248 GenBank Protein Database 665925 UniProtKB P21912 UniProt Accession DHSB_HUMAN EC 1.3.5.1 Ip Iron-sulfur subunit of complex II Succinate dehydrogenase iron-sulfur subunit, mitochondrial precursor >Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial MAAVVALSLRRRLPATTLGGACLQASRGAQTAAATAPRIKKFAIYRWDPDKAGDKPHMQT YEVDLNKCGPMVLDALIKIKNEVDSTLTFRRSCREGICGSCAMNINGGNTLACTRRIDTN LNKVSKIYPLPHMYVIKDLVPDLSNFYAQYKSIEPYLKKKDESQEGKQQYLQSIEEREKL DGLYECILCACCSTSCPSYWWNGDKYLGPAVLMQAYRWMIDSRDDFTEERLAKLQDPFSL YRCHTIMNCTRTCPKGLNPGKAIAEIKKMMATYKEKKASV >843 bp ATGGCGGCGGTGGTCGCACTCTCCTTGAGGCGCCGGTTGCCGGCCACAACCCTTGGCGGA GCCTGCCTGCAGGCCTCCCGAGGAGCCCAGACAGCTGCAGCCACAGCTCCCCGTATCAAG AAATTTGCCATCTATCGATGGGACCCAGACAAGGCTGGAGACAAACCTCATATGCAGACT TATAAGGTTGACCTTAATAAATGTGGCCCCATGGTATTGGATGCTTTAATCAAGATTAAG AATGAAGTTGACTCTACTTTGACCTTCCGAAGATCATGCAGAGAAGGCATCTGTGGCTCT TGTGCAATGAACATCAATGGAGGCAACACTCTAGCTTGCACCCGAAGGATTGACACCAAC CTCAATAAGGTCTCAAAAATCTACCCTCTTCCACACATGTATGTGATAAAGGATCTTGTT CCCGATTTGAGCAACTTCTATGCACAGTACAAATCCATTGAGCCTTATTTGAAGAAGAAG GATGAATCTCAGGAAGGCAAGCAGCAGTATCTGCAGTCCATAGAAGAGCGTGAGAAACTG GACGGGCTCTACGAGTGCATTCTCTGTGCCTGCTGTAGCACCAGCTGCCCCAGCTACTGG TGGAACGGAGACAAATATCTGGGGCCTGCAGTTCTTATGCAGGCCTATCGCTGGATGATT GACTCCAGAGATGACTTCACAGAGGAGCGCCTGGCCAAGCTGCAGGACCCATTCTCTCTA TACCGCTGCCACACCATCATGAACTGCACAAGGACCTGTCCTAAGGGTCTGAATCCAGGG AAAGCTATTGCAGAGATCAAGAAAATGATGGCAACCTATAAGGAGAAGAAAGCTTCAGTT TAA PF00111 Fer2 component membrane component cell function ion binding function cation binding function transition metal ion binding function iron ion binding function transporter activity function binding function electron transporter activity function catalytic activity function oxidoreductase activity process tricarboxylic acid cycle process physiological process process generation of precursor metabolites and energy process electron transport process metabolism process cellular metabolism process energy derivation by oxidation of organic compounds process main pathways of carbohydrate metabolism BE0002252 Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial SDHD 11q23 Mitochondrion 71-91 126-142 8.75 17043.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10683 GenAtlas SDHD GeneCards SDHD GenBank Gene Database AB006202 GenBank Protein Database 2351037 UniProtKB O14521 UniProt Accession DHSD_HUMAN CII-4 CybS QPs3 Succinate dehydrogenase complex subunit D Succinate dehydrogenase cytochrome b small subunit, mitochondrial precursor Succinate-ubiquinone oxidoreductase cytochrome b small subunit Succinate-ubiquinone reductase membrane anchor subunit >Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial MAVLWRLSAVCGALGGRALLLRTPVVRPAHISAFLQDRPIPEWCGVQHIHLSPSHHSGSK AASLHWTSERVVSVLLLGLLPAAYLNPCSAMDYSLAAALTLHGHWGLGQVVTDYVHGDAL QKAAKAGLLALSALTFAGLCYFNYHDVGICKAVAMLWKL >480 bp ATGGCGGTTCTCTGGAGGCTGAGTGCCGTTTGCGGTGCCCTAGGAGGCCGAGCTCTGTTG CTTCGAACTCCAGTGGTCAGACCTGCTCATATCTCAGCATTTCTTCAGGACCGACCTATC CCAGAATGGTGTGGAGTGCAGCACATACACTTGTCACCGAGCCACCATTCTGGCTCCAAG GCTGCATCTCTCCACTGGACTAGCGAGAGGGTTGTCAGTGTTTTGCTCCTGGGTCTGCTT CCGGCTGCTTATTTGAATCCTTGCTCTGCGATGGACTATTCCCTGGCTGCAGCCCTCACT CTTCATGGTCACTGGGGCCTTGGACAAGTTGTTACTGACTATGTTCATGGGGATGCCTTG CAGAAAGCTGCCAAGGCAGGGCTTTTGGCACTTTCAGCTTTAACCTTTGCTGGGCTTTGC TATTTCAACTATCACGATGTGGGCATCTGCAAAGCTGTTGCCATGCTGTGGAAGCTCTGA PF05328 CybS component intrinsic to membrane component integral to membrane component membrane component envelope component organelle envelope component mitochondrial envelope component cell function binding function tetrapyrrole binding function heme binding process tricarboxylic acid cycle process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process energy derivation by oxidation of organic compounds process main pathways of carbohydrate metabolism BE0002257 Succinate dehydrogenase cytochrome b560 subunit, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Succinate dehydrogenase cytochrome b560 subunit, mitochondrial Energy production and conversion Mono-heme cytochrome b. May act as a mediator of low potential couples in an electron flow through cardiac complex II. Is involved in system II of the mitochondrial electron transport chain which is responsible for transferring electrons from succinate to ubiquinone (coenzyme Q) SDHC 1q23.3 Mitochondrion 71-93 105-127 147-168 10.12 18611.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10682 GenAtlas SDHC GeneCards SDHC GenBank Gene Database U57877 GenBank Protein Database 1814226 UniProtKB Q99643 UniProt Accession C560_HUMAN CYBL Integral membrane protein CII-3 QPs-1 QPs1 Succinate dehydrogenase complex subunit C Succinate dehydrogenase cytochrome b560 subunit, mitochondrial precursor Succinate-ubiquinone oxidoreductase cytochrome B large subunit >Succinate dehydrogenase cytochrome b560 subunit, mitochondrial MAALLLRHVGRHCLRAHFSPQLCIRNAVPLGTTAKEEMERFWNKNIGSNRPLSPHITIYS WSLPMAMSICHRGTGIALSAGVSLFGMSALLLPGNFESYLELVKSLCLGPALIHTAKFAL VFPLMYHTWNGIRHLMWDLGKGLKIPQLYQSGVVVLVLTVLSSMGLAAM >510 bp ATGGCTGCGCTGTTGCTGAGACACGTTGGTCGTCATTGCCTCCGAGCCCACTTTAGCCCT CAGCTCTGTATCAGAAATGCTGTTCCTTTGGGAACCACGGCCAAAGAAGAGATGGAGCGG TTCTGGAATAAGAATATAGGTTCAAACCGTCCTCTGTCTCCCCACATTACTATCTACAGT TGGTCTCTTCCCATGGCGATGTCCATCTGCCACCGTGGCACTGGTATTGCTTTGAGTGCA GGGGTCTCTCTTTTTGGCATGTCGGCCCTGTTACTCCCTGGGAACTTTGAGTCTTATTTG GAACTTGTGAAGTCCCTGTGTCTGGGGCCAGCACTGATCCACACAGCTAAGTTTGCACTT GTCTTCCCTCTCATGTATCATACCTGGAATGGGATCCGACACTTGATGTGGGACCTAGGA AAAGGCCTGAAGATTCCCCAGCTATACCAGTCTGGAGTGGTTGTCCTGGTTCTTACTGTG TTGTCCTCTATGGGGCTGGCAGCCATGTGA PF01127 Sdh_cyt component cell component membrane function catalytic activity function oxidoreductase activity, acting on the CH-CH group of donors function succinate dehydrogenase activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process energy derivation by oxidation of organic compounds process main pathways of carbohydrate metabolism process tricarboxylic acid cycle process physiological process process metabolism process cellular metabolism BE0004377 Thiol:disulfide interchange protein DsbA Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Thiol:disulfide interchange protein DsbA Posttranslational modification, protein turnover, chaperones Required for disulfide bond formation in some periplasmic proteins such as phoA or ompA. Acts by transferring its disulfide bond to other proteins and is reduced in the process. DsbA is reoxidized by dsbB. It is required for pilus biogenesis dsbA Periplasm None 6.27 23104.4 Escherichia coli (strain K12) GeneCards dsbA GenBank Gene Database X80762 GenBank Protein Database 762927 UniProtKB P0AEG4 UniProt Accession DSBA_ECOLI >Thiol:disulfide interchange protein dsbA MKKIWLALAGLVLAFSASAAQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLH ISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQT IRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQL NPQGMDTSNMDVFVQQYADTVKYLSEKK >987 bp ATGAATAACAGCGCTTTTACTTTCCAGACACTACACCCGGATACCATCATGGACGCTCTG TTTGAGCATGGGATCCGGGTGGATTCCGGTCTTACCCCGCTTAACAGCTATGAAAACCGT GTCTATCAATTTCAGGACGAAGATCGTCGACGTTTTGTCGTCAAATTTTATCGCCCTGAA CGTTGGACAGCCGATCAAATCCTCGAAGAACATCAATTTGCGTTGCAGCTGGTAAATGAT GAAGTTCCGGTCGCAGCACCTGTGGCCTTTAACGGTCAGACTTTATTGAATCATCAGGGA TTTTATTTCGCTGTTTTTCCAAGCGTCGGTGGTCGCCAGTTCGAAGCTGATAATATCGAT CAGATGGAAGCGGTTGGGCGTTATTTAGGGCGTATGCACCAGACGGGGCGCAAACAGCTT TTTATCCATCGCCCGACCATCGGTTTGAACGAATATCTCATTGAGCCACGCAAGCTGTTT GAGGACGCTACACTGATACCTTCCGGGTTGAAAGCGGCATTCCTGAAAGCGACAGATGAG CTGATTGCCGCCGTTACAGCACACTGGCGGGAAGATTTCACCGTTCTGCGGCTACATGGA GACTGCCACGCCGGGAATATTCTCTGGCGCGATGGTCCAATGTTTGTTGATCTGGATGAT GCACGTAATGGTCCAGCCGTTCAGGATTTGTGGATGTTGCTCAATGGCGATAAAGCCGAG CAGCGGATGCAACTGGAAACTATTATTGAAGCTTATGAAGAATTTAGCGAGTTCGACACC GCTGAAATCGGACTGATTGAACCTTTACGCGCCATGCGTTTGGTTTATTATCTTGCCTGG CTAATGCGGCGTTGGGCTGATCCCGCGTTCCCGAAAAATTTCCCGTGGTTAACCGGGGAA GATTACTGGCTGCGACAGACGGCGACTTTTATAGAACAGGCAAAAGTTCTACAAGAACCC CCTTTGCAATTAACACCTATGTATTAA PF01323 DSBA component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function disulfide oxidoreductase activity function protein disulfide oxidoreductase activity function catalytic activity function oxidoreductase activity BE0004378 Disulfide bond formation protein B Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Disulfide bond formation protein B Posttranslational modification, protein turnover, chaperones Required for disulfide bond formation in some periplasmic proteins such as phoA or ompA. Acts by oxidizing the dsbA protein dsbB Cell inner membrane 15-31 50-65 72-89 145-163 8.59 20142.0 Escherichia coli (strain K12) GeneCards dsbB GenBank Gene Database L03721 GenBank Protein Database 398018 UniProtKB P0A6M2 UniProt Accession DSBB_ECOLI Disulfide oxidoreductase >Disulfide bond formation protein B MLRFLNQCSQGRGAWLLMAFTALALELTALWFQHVMLLKPCVLCIYERCALFGVLGAALI GAIAPKTPLRYVAMVIWLYSAFRGVQLTYEHTMLQLYPSPFATCDFMVRFPEWLPLDKWV PQVFVASGDCAERQWDFLGLEMPQWLLGIFIAYLIVAVLVVISQPFKAKKRDLFGR >537 bp ATGATTATGTTGCGATTTTTGAACCAATGTTCACAAGGCCGGGGCGCGTGGCTGTTGATG GCGTTTACTGCTCTGGCACTGGAACTGACGGCGCTGTGGTTCCAGCATGTGATGTTACTG AAACCTTGCGTGCTCTGTATTTATGAACGCTGCGCGTTATTCGGCGTTCTGGGTGCTGCG CTGATTGGCGCGATCGCCCCGAAAACTCCGCTGCGTTATGTAGCGATGGTTATCTGGTTG TATAGTGCGTTCCGCGGTGTGCAGTTAACTTACGAGCACACCATGCTTCAGCTCTATCCT TCGCCGTTTGCCACCTGTGATTTTATGGTTCGTTTCCCGGAATGGCTGCCGCTGGATAAG TGGGTGCCGCAAGTGTTTGTCGCCTCTGGCGATTGCGCCGAGCGTCAGTGGGATTTTTTA GGTCTGGAAATGCCGCAGTGGCTGCTCGGTATTTTTATCGCTTACCTGATTGTCGCAGTG CTGGTGGTGATTTCCCAGCCGTTTAAAGCGAAAAAACGTGATCTGTTCGGTCGCTAA PF02600 DsbB component cell component membrane function disulfide oxidoreductase activity function protein disulfide oxidoreductase activity function catalytic activity function oxidoreductase activity process electron transport process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy BE0004379 NrfC protein Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown NrfC protein Energy production and conversion nrfC None 7.2 21377.6 Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039) GeneCards nrfC GenBank Gene Database AE017221 GenBank Protein Database 46195931 UniProtKB Q72LA5 UniProt Accession Q72LA5_THET2 >NrfC protein MPRYAMAIDLSLCVGCAACAVACKMENEVPPGVFNLWIREREVGEYPNLVVEFRPEQCLH CENPPCVPVCPTGASYQTKDGLVLVDPKKCIACGACIAACPYDARYLHPAGYVSKCTFCA HRLEKGKVPACVETCPTYCRTFGDLEDPESPVAKALKAAERVDVLRPEQGTRPKLFYLNA PSKKGLTRESEVHHG >771 bp ATGGGCCTTTTCGCTGGCAAAGGGGTGCTGGTGACCGGAGGGGCCCGGGGTATCGGCCGG GCCATCGCCCAGGCCTTCGCCCGGGAGGGGGCCTTGGTGGCCCTGTGCGACCTCCGCCCG GAGGGGAAGGAGGTGGCGGAGGCCATCGGGGGGGCGTTTTTCCAGGTGGACCTCGAGGAC GAGAGGGAGCGAGTGCGCTTCGTGGAGGAGGCCGCCTACGCCCTGGGCCGGGTGGACGTT CTGGTCAACAACGCCGCCATCGCCGCCCCCGGCTCGGCCCTCACGGTGCGGCTTCCCGAG TGGCGCAGGGTGCTTGAGGTCAACCTCACCGCCCCCATGCACCTTTCCGCCTTGGCCGCG CGGGAGATGCGGAAGGTGGGCGGTGGGGCCATCGTCAACGTGGCCAGCGTGCAGGGGCTT TTCGCCGAGCAGGAGAACGCCGCCTACAACGCTTCCAAGGGGGGGCTTGTGAACCTCACC CGCTCCCTGGCGCTGGACCTCGCCCCCCTCCGCATCCGGGTGAACGCGGTAGCGCCCGGG GCCATCGCCACGGAGGCGGTCCTGGAGGCCATCGCCCTCTCCCCGGACCCGGAGAGAACC CGGAGGGACTGGGAGGACCTCCACGCCCTGAGGCGCCTGGGGAAGCCCGAGGAGGTGGCG GAGGCCGTCCTCTTCCTGGCCTCGGAGAAGGCTAGCTTCATCACCGGGGCCATCCTGCCC GTGGACGGGGGGATGACGGCGAGCTTCATGATGGCGGGGCGGCCGGTGTAG PF00037 Fer4 function binding function ion binding function cation binding function transition metal ion binding function iron ion binding function transporter activity function electron transporter activity process electron transport process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy BE0004380 Thiosulfate reductase Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Thiosulfate reductase Energy production and conversion TT_C0155 None 8.7 86612.9 Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039) GenBank Gene Database AE017221 GenBank Protein Database 46195931 UniProtKB Q72LA4 UniProt Accession Q72LA4_THET2 >Thiosulfate reductase MQRREFLKLSALGVGAMALRGSGPAKALKAPWYAQEVKSVYQICEGCFWRCGIVAHAVGN RVYKVEGYEANPKSRGRLCPRGQGAPQTTYDPDRLKRPLIRVEGSQRGEGKYRVATWEEA LDHIAKKMLEIREKYGPEAIAFFGHGTGDYWFVDFLPAAWGSPNAAKPSVSLCTAPREVA SQWVFGRPIGGHEPIDWENARYIVLIGHHIGEDTHNTQLQDFALALKNGAKVVVVDPRFS TAAAKAHRWLPIKPGTDTALLLAWIHVLIYEDLYDKEYVAKYTVGFEELKAHVKDFTPEW AEKHTEIPAQVIREVAREMAAHKPRAVLPPTRHNVWYGDDTYRVMALLYVNVLLGNYGRP GGFYIAQSPYLEKYPLPPLPLEPAAGGCSGPSGGDHEPEGFKPRADKGKFFARSTAIQEL IEPMITGEPYPIKGLFAYGINLFHSIPNVPRTKEALKNLDLYVAIDVLPQEHVMWADVIL PEATYLERYDDFVLVAHKTPFIQLRTPAHEPLFDTKPGWWIARELGLRLGLEQYFPWKTI EEYLETRLQSLGLDLETMKGMGTLVQRGKPWLEDWEKEGRLPFGTASGKIELYCQRFKEA GHQPLPVFTPPEEPPEGFYRLLYGRSPVHTFARTQNNWVLMEMDPENEVWIHKEEAKRLG LKEGDYVMLVNQDGVKEGPVRVKPTARIRKDCVYIVHGFGHKAPLMRLAHGRGASDNYLQ TRYKLDPISGGAGLRVNFVRLEKAERPRLPSLTGLAKRPFDERRM >771 bp ATGGGCCTTTTCGCTGGCAAAGGGGTGCTGGTGACCGGAGGGGCCCGGGGTATCGGCCGG GCCATCGCCCAGGCCTTCGCCCGGGAGGGGGCCTTGGTGGCCCTGTGCGACCTCCGCCCG GAGGGGAAGGAGGTGGCGGAGGCCATCGGGGGGGCGTTTTTCCAGGTGGACCTCGAGGAC GAGAGGGAGCGAGTGCGCTTCGTGGAGGAGGCCGCCTACGCCCTGGGCCGGGTGGACGTT CTGGTCAACAACGCCGCCATCGCCGCCCCCGGCTCGGCCCTCACGGTGCGGCTTCCCGAG TGGCGCAGGGTGCTTGAGGTCAACCTCACCGCCCCCATGCACCTTTCCGCCTTGGCCGCG CGGGAGATGCGGAAGGTGGGCGGTGGGGCCATCGTCAACGTGGCCAGCGTGCAGGGGCTT TTCGCCGAGCAGGAGAACGCCGCCTACAACGCTTCCAAGGGGGGGCTTGTGAACCTCACC CGCTCCCTGGCGCTGGACCTCGCCCCCCTCCGCATCCGGGTGAACGCGGTAGCGCCCGGG GCCATCGCCACGGAGGCGGTCCTGGAGGCCATCGCCCTCTCCCCGGACCCGGAGAGAACC CGGAGGGACTGGGAGGACCTCCACGCCCTGAGGCGCCTGGGGAAGCCCGAGGAGGTGGCG GAGGCCGTCCTCTTCCTGGCCTCGGAGAAGGCTAGCTTCATCACCGGGGCCATCCTGCCC GTGGACGGGGGGATGACGGCGAGCTTCATGATGGCGGGGCGGCCGGTGTAG PF00384 Molybdopterin PF04879 Molybdop_Fe4S4 PF01568 Molydop_binding function transition metal ion binding function molybdenum ion binding function binding function catalytic activity function oxidoreductase activity function ion binding function cation binding BE0004381 Hypothetical membrane spanning protein Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Hypothetical membrane spanning protein TT_C0153 None 9.66 27604.5 Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039) GenBank Gene Database AE017221 GenBank Protein Database 46195931 UniProtKB Q72LA6 UniProt Accession Q72LA6_THET2 >Hypothetical membrane spanning protein MAEFYGLPNAQEFWHWTNALHFVLVGLAGGVALLAALLHLKGDAEARRYTLYALMLIALD LFILWAESPARFRFTHIWLFLSFHPTSPIWWGAWGLGLGFLTGGLLYLGKGSQRALAWAL LVFSLVALSYPGLALAVNLNRPLWNGLMAGLFPLTALVLALGLAALLKSPWALFPLRVLA GASLLLALLYPLTLPPEARGHLLEEAGFWYGLFLLLGLGTFWQERLAPWAGLLAAAGLRA LLVLAGQWQGLGL >771 bp ATGGGCCTTTTCGCTGGCAAAGGGGTGCTGGTGACCGGAGGGGCCCGGGGTATCGGCCGG GCCATCGCCCAGGCCTTCGCCCGGGAGGGGGCCTTGGTGGCCCTGTGCGACCTCCGCCCG GAGGGGAAGGAGGTGGCGGAGGCCATCGGGGGGGCGTTTTTCCAGGTGGACCTCGAGGAC GAGAGGGAGCGAGTGCGCTTCGTGGAGGAGGCCGCCTACGCCCTGGGCCGGGTGGACGTT CTGGTCAACAACGCCGCCATCGCCGCCCCCGGCTCGGCCCTCACGGTGCGGCTTCCCGAG TGGCGCAGGGTGCTTGAGGTCAACCTCACCGCCCCCATGCACCTTTCCGCCTTGGCCGCG CGGGAGATGCGGAAGGTGGGCGGTGGGGCCATCGTCAACGTGGCCAGCGTGCAGGGGCTT TTCGCCGAGCAGGAGAACGCCGCCTACAACGCTTCCAAGGGGGGGCTTGTGAACCTCACC CGCTCCCTGGCGCTGGACCTCGCCCCCCTCCGCATCCGGGTGAACGCGGTAGCGCCCGGG GCCATCGCCACGGAGGCGGTCCTGGAGGCCATCGCCCTCTCCCCGGACCCGGAGAGAACC CGGAGGGACTGGGAGGACCTCCACGCCCTGAGGCGCCTGGGGAAGCCCGAGGAGGTGGCG GAGGCCGTCCTCTTCCTGGCCTCGGAGAAGGCTAGCTTCATCACCGGGGCCATCCTGCCC GTGGACGGGGGGATGACGGCGAGCTTCATGATGGCGGGGCGGCCGGTGTAG "
drug:UBIQUINONE-2	" experimental This compound belongs to the ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Ubiquinones Organic Compounds Lipids Prenol Lipids Quinone and Hydroquinone Lipids p-Quinones p-Benzoquinones Polyamines Ethers p-benzoquinone p-quinone quinone ketone polyamine ether carbonyl group logP 3.75 ALOGPS logS -4.5 ALOGPS Water Solubility 1.00e-02 g/l ALOGPS logP 3.88 ChemAxon IUPAC Name 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione ChemAxon Traditional IUPAC Name ubiquinone 10 ChemAxon Molecular Weight 318.4073 ChemAxon Monoisotopic Weight 318.18310932 ChemAxon SMILES COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O ChemAxon Molecular Formula C19H26O4 ChemAxon InChI InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+ ChemAxon InChIKey InChIKey=SQQWBSBBCSFQGC-JLHYYAGUSA-N ChemAxon Polar Surface Area (PSA) 52.6 ChemAxon Refractivity 96.18 ChemAxon Polarizability 35.78 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -4.7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 46372 ChemSpider 4444053 PDB UQ2 BE0003342 Succinate dehydrogenase flavoprotein subunit Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Succinate dehydrogenase flavoprotein subunit Involved in oxidoreductase activity Two distinct, membrane-bound, FAD-containing enzymes are responsible for the catalysis of fumarate and succinate interconversion; the fumarate reductase is used in anaerobic growth, and the succinate dehydrogenase is used in aerobic growth sdhA Cell inner membrane None 6.21 64423.0 Escherichia coli (strain K12) GenBank Gene Database J01619 UniProtKB P0AC41 UniProt Accession DHSA_ECOLI EC 1.3.99.1 >Succinate dehydrogenase flavoprotein subunit MKLPVREFDAVVIGAGGAGMRAALQISQSGQTCALLSKVFPTRSHTVSAQGGITVALGNT HEDNWEWHMYDTVKGSDYIGDQDAIEYMCKTGPEAILELEHMGLPFSRLDDGRIYQRPFG GQSKNFGGEQAARTAAAADRTGHALLHTLYQQNLKNHTTIFSEWYALDLVKNQDGAVVGC TALCIETGEVVYFKARATVLATGGAGRIYQSTTNAHINTGDGVGMAIRAGVPVQDMEMWQ FHPTGIAGAGVLVTEGCRGEGGYLLNKHGERFMERYAPNAKDLAGRDVVARSIMIEIREG RGCDGPWGPHAKLKLDHLGKEVLESRLPGILELSRTFAHVDPVKEPIPVIPTCHYMMGGI PTKVTGQALTVNEKGEDVVVPGLFAVGEIACVSVHGANRLGGNSLLDLVVFGRAAGLHLQ ESIAEQGALRDASESDVEASLDRLNRWNNNRNGEDPVAIRKALQECMQHNFSVFREGDAM AKGLEQLKVIRERLKNARLDDTSSEFNTQRVECLELDNLMETAYATAVSANFRTESRGAH SRFDFPDRDDENWLCHSLYLPESESMTRRSVNMEPKLRPAFPPKIRTY >1767 bp ATGAAATTGCCAGTCAGAGAATTTGATGCAGTTGTGATTGGTGCCGGTGGCGCAGGTATC GCGCGCGCGCTGCAAATTTCCCAGAGCGGCCAGACCTGTGCGCTGCTCTCTAAAGTCTTC CCGACCCGTTCCCATACCGTTTCTGCGCAAGGCGGCATTACCGTTGCGCTGGGTAATACC CATGAAGATAACTGGGAATGGCATATGTACGACACCGTGAAAGGGTCGGACTATATCGGT GACCAGGACGCGATTGAATATATGTGTAAAACCGGGCCGGAAGCGATTCTGGAACTCGAA CACATGGGCCTGCCGTTCTCGCGTCTCGATGATGGTCGTATCTATCAACGTCCGTTTGGC GGTCAGTCGAAAAACTTCGGCGGCGAGCAGGCGGCACGCACTGCGGCAGCAGCTGACCGT ACCGGTCACGCACTGTTGCACACGCTTTATCAGCAGAACCTGAAAAACCACACCACCATT TTCTCCGAGTGGTATGCGCTGGATCTGGTGAAAAACCAGGATGGCGCGGTGGTGGGTTGT ACCGCACTGTGCATCGAAACCGGTGAAGTGGTTTATTTCAAAGCCCGCGCTACCGTGCTG GCGACTGGCGGAGCAGGGCGTATTTATCAGTCCACCACCAACGCCCACATTAACACCGGC GACGGTGTCGGCATGGCTATCCGTGCCGGCGTACCGGTGCAGGATATGGAAATGTGGCAG TTCCACCCGACCGGCATTGCCGGTGCGGGCGTACTGGTCACCGAAGGTTGCCGTGGTGAA GGCGGTTATCTGCTGAACAAACATGGCGAACGTTTTATGGAGCGTTATGCGCCGAACGCC AAAGACCTGGCGGGCCGTGACGTGGTTGCGCGTTCCATCATGATCGAAATCCGTGAAGGT CGCGGCTGTGATGGTCCGTGGGGGCCACACGCGAAACTGAAACTCGATCACCTGGGTAAA GAAGTTCTCGAATCCCGTCTGCCGGGTATCCTGGAGCTTTCCCGTACCTTCGCTCACGTC GATCCGGTGAAAGAGCCGATTCCGGTTATCCCAACCTGTCACTACATGATGGGCGGTATT CCGACCAAAGTTACCGGTCAGGCACTGACTGTGAATGAGAAAGGCGAAGATGTGGTTGTT CCGGGACTGTTTGCCGTTGGTGAAATCGCTTGTGTATCGGTACACGGCGCTAACCGTCTG GGCGGCAACTCGCTGCTGGACCTGGTGGTCTTTGGTCGCGCGGCAGGTCTGCATCTGCAA GAGTCTATCGCCGAGCAGGGCGCACTGCGCGATGCCAGCGAGTCTGATGTTGAAGCGTCT CTGGATCGCCTGAACCGCTGGAACAATAATCGTAACGGTGAAGATCCGGTGGCGATCCGT AAAGCGCTGCAAGAATGTATGCAGCATAACTTCTCGGTCTTCCGTGAAGGTGATGCGATG GCGAAAGGGCTTGAGCAGTTGAAAGTGATCCGCGAGCGTCTGAAAAATGCCCGTCTGGAT GACACTTCCAGCGAGTTCAACACCCAGCGCGTTGAGTGCCTGGAACTGGATAACCTGATG GAAACGGCGTATGCAACGGCTGTTTCTGCCAACTTCCGTACCGAAAGCCGTGGCGCGCAT AGCCGCTTCGACTTCCCGGATCGTGATGATGAAAACTGGCTGTGCCACTCCCTGTATCTG CCAGAGTCGGAATCCATGACGCGCCGAAGCGTCAACATGGAACCGAAACTGCGCCCGGCA TTCCCGCCGAAGATTCGTACTTACTAA PF00890 FAD_binding_2 PF02910 Succ_DH_flav_C function oxidoreductase activity function purine nucleotide binding function adenyl nucleotide binding function binding function FAD binding function catalytic activity function oxidoreductase activity, acting on the CH-CH group of donors function nucleotide binding process generation of precursor metabolites and energy process electron transport process physiological process process energy derivation by oxidation of organic compounds process main pathways of carbohydrate metabolism process metabolism process tricarboxylic acid cycle process cellular metabolism BE0003845 Succinate dehydrogenase iron-sulfur subunit Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Succinate dehydrogenase iron-sulfur subunit Energy production and conversion Two distinct, membrane-bound, FAD-containing enzymes are responsible for the catalysis of fumarate and succinate interconversion; the fumarate reductase is used in anaerobic growth, and the succinate dehydrogenase is used in aerobic growth sdhB Cell inner membrane None 6.72 26769.5 Escherichia coli (strain K12) GeneCards sdhB GenBank Gene Database J01619 GenBank Protein Database 146196 UniProtKB P07014 UniProt Accession DHSB_ECOLI >Succinate dehydrogenase iron-sulfur subunit MRLEFSIYRYNPDVDDAPRMQDYTLEADEGRDMMLLDALIQLKEKDPSLSFRRSCREGVC GSDGLNMNGKNGLACITPISALNQPGKKIVIRPLPGLPVIRDLVVDMGQFYAQYEKIKPY LLNNGQNPPAREHLQMPEQREKLDGLYECILCACCSTSCPSFWWNPDKFIGPAGLLAAYR FLIDSRDTETDSRLDGLSDAFSVFRCHSIMNCVSVCPKGLNPTRAIGHIKSMLLQRNA >390 bp ATGATAAGAAATGTGAAAAAACAAAGACCTGTTAATCTGGACCTACAGACCATCCGGTTC CCCATCACGGCGATAGCGTCCATTCTCCATCGCGTTTCCGGTGTGATCACCTTTGTTGCA GTGGGCATCCTGCTGTGGCTTCTGGGTACCAGCCTCTCTTCCCCTGAAGGTTTCGAGCAA GCTTCCGCGATTATGGGCAGCTTCTTCGTCAAATTTATCATGTGGGGCATCCTTACCGCT CTGGCGTATCACGTCGTCGTAGGTATTCGCCACATGATGATGGATTTTGGCTATCTGGAA GAAACATTCGAAGCGGGTAAACGCTCCGCCAAAATCTCCTTTGTTATTACTGTCGTGCTT TCACTTCTCGCAGGAGTCCTCGTATGGTAA component cell component membrane function binding function electron transporter activity function catalytic activity function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function transporter activity process physiological process process generation of precursor metabolites and energy process electron transport process metabolism process cellular metabolism process energy derivation by oxidation of organic compounds process main pathways of carbohydrate metabolism process tricarboxylic acid cycle BE0003846 Succinate dehydrogenase cytochrome b556 subunit Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Succinate dehydrogenase cytochrome b556 subunit Energy production and conversion Mono-heme cytochrome of the succinate dehydrogenase complex sdhC Cell inner membrane 32-52 69-89 109-129 10.46 14299.0 Escherichia coli (strain K12) GeneCards sdhC GenBank Gene Database J01619 GenBank Protein Database 146196 UniProtKB P69054 UniProt Accession DHSC_ECOLI Cytochrome b-556 >Succinate dehydrogenase cytochrome b556 subunit MIRNVKKQRPVNLDLQTIRFPITAIASILHRVSGVITFVAVGILLWLLGTSLSSPEGFEQ ASAIMGSFFVKFIMWGILTALAYHVVVGIRHMMMDFGYLEETFEAGKRSAKISFVITVVL SLLAGVLVW >390 bp ATGATAAGAAATGTGAAAAAACAAAGACCTGTTAATCTGGACCTACAGACCATCCGGTTC CCCATCACGGCGATAGCGTCCATTCTCCATCGCGTTTCCGGTGTGATCACCTTTGTTGCA GTGGGCATCCTGCTGTGGCTTCTGGGTACCAGCCTCTCTTCCCCTGAAGGTTTCGAGCAA GCTTCCGCGATTATGGGCAGCTTCTTCGTCAAATTTATCATGTGGGGCATCCTTACCGCT CTGGCGTATCACGTCGTCGTAGGTATTCGCCACATGATGATGGATTTTGGCTATCTGGAA GAAACATTCGAAGCGGGTAAACGCTCCGCCAAAATCTCCTTTGTTATTACTGTCGTGCTT TCACTTCTCGCAGGAGTCCTCGTATGGTAA PF01127 Sdh_cyt component cell component membrane function catalytic activity function oxidoreductase activity, acting on the CH-CH group of donors function succinate dehydrogenase activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process energy derivation by oxidation of organic compounds process main pathways of carbohydrate metabolism process tricarboxylic acid cycle process physiological process process metabolism process cellular metabolism BE0003847 Succinate dehydrogenase hydrophobic membrane anchor subunit Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Succinate dehydrogenase hydrophobic membrane anchor subunit Energy production and conversion This is the hydrophobic component of the succinate dehydrogenase complex. It is suggested that it is required to anchor the catalytic components to the cytoplasmic membrane sdhD Cell inner membrane 16-36 37-57 59-79 95-115 8.87 12867.4 Escherichia coli (strain K12) GeneCards sdhD GenBank Gene Database J01619 GenBank Protein Database 146196 UniProtKB P0AC44 UniProt Accession DHSD_ECOLI >Succinate dehydrogenase hydrophobic membrane anchor subunit MVSNASALGRNGVHDFILVRATAIVLTLYIIYMVGFFATSGELTYEVWIGFFASAFTKVF TLLALFSILIHAWIGMWQVLTDYVKPLALRLMLQLVIVVALVVYVIYGFVVVWGV >390 bp ATGATAAGAAATGTGAAAAAACAAAGACCTGTTAATCTGGACCTACAGACCATCCGGTTC CCCATCACGGCGATAGCGTCCATTCTCCATCGCGTTTCCGGTGTGATCACCTTTGTTGCA GTGGGCATCCTGCTGTGGCTTCTGGGTACCAGCCTCTCTTCCCCTGAAGGTTTCGAGCAA GCTTCCGCGATTATGGGCAGCTTCTTCGTCAAATTTATCATGTGGGGCATCCTTACCGCT CTGGCGTATCACGTCGTCGTAGGTATTCGCCACATGATGATGGATTTTGGCTATCTGGAA GAAACATTCGAAGCGGGTAAACGCTCCGCCAAAATCTCCTTTGTTATTACTGTCGTGCTT TCACTTCTCGCAGGAGTCCTCGTATGGTAA BE0003854 Cytochrome c1, heme protein, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome c1, heme protein, mitochondrial Energy production and conversion This is the heme-containing component of the cytochrome b-c1 complex, which accepts electrons from Rieske protein and transfers electrons to cytochrome c in the mitochondrial respiratory chain CYC1 8q24.3 Mitochondrion inner membrane 292-306 9.25 35389.5 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2579 GeneCards CYC1 GenBank Gene Database M16597 GenBank Protein Database 181238 UniProtKB P08574 UniProt Accession CY1_HUMAN Complex III subunit 4 Complex III subunit IV Cytochrome b-c1 complex subunit 4 Cytochrome c-1 Ubiquinol-cytochrome-c reductase complex cytochrome c1 subunit >Cytochrome c1, heme protein, mitochondrial MAAAAASLRGVVLGPRGAGLPGARARGLLCSARPGQLPLRTPQAVALSSKSGLSRGRKVM LSALGMLAAGGAGLAVALHSAVSASDLELHPPSYPWSHRGLLSSLDHTSIRRGFQVYKQV CASCHSMDFVAYRHLVGVCYTEDEAKELAAEVEVQDGPNEDGEMFMRPGKLFDYFPKPYP NSEAARAANNGALPPDLSYIVRARHGGEDYVFSLLTGYCEPPTGVSLREGLYFNPYFPGQ AIAMAPPIYTDVLEFDDGTPATMSQIAKDVCTFLRWASEPEHDHRKRMGLKMLMMMALLV PLVYTIKRHKWSVLKSRKLAYRPPK PF02167 Cytochrom_C1 component cell component membrane component organelle membrane component organelle inner membrane component mitochondrial inner membrane component mitochondrial electron transport chain function transporter activity function electron transporter activity process electron transport process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy BE0000938 Cytochrome b Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b Energy production and conversion Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis MT-CYB - None 8.22 42730.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7427 GenAtlas MT-CYB GeneCards MT-CYB GenBank Gene Database V00662 GenBank Protein Database 13016 UniProtKB P00156 UniProt Accession CYB_HUMAN >Cytochrome b MTPMRKINPLMKLINHSFIDLPTPSNISAWWNFGSLLGACLILQITTGLFLAMHYSPDAS TAFSSIAHITRDVNYGWIIRYLHANGASMFFICLFLHIGRGLYYGSFLYSETWNIGIILL LATMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTDLVQWIWGGYSVDSPTLTRFFT FHFILPFIIAALATLHLLFLHETGSNNPLGITSHSDKITFHPYYTIKDALGLLLFLLSLM TLTLFSPDLLGDPDNYTLANPLNTPPHIKPEWYFLFAYTILRSVPNKLGGVLALLLSILI LAMIPILHMSKQQSMMFRPLSQSLYWLLAADLLILTWIGGQPVSYPFTIIGQVASVLYFT TILILMPTISLIENKMLKWA >1140 bp ATGACCCCAATACGCAAAATTAACCCCCTAATAAAATTAATTAACCACTCATTCATCGAC CTCCCCACCCCATCCAACATCTCCGCATGATGAAACTTCGGCTCACTCCTTGGCGCCTGC CTGATCCTCCAAATCACCACAGGACTATTCCTAGCCATGCACTACTCACCAGACGCCTCA ACCGCCTTTTCATCAATCGCCCACATCACTCGAGACGTAAATTATGGCTGAATCATCCGC TACCTTCACGCCAATGGCGCCTCAATATTCTTTATCTGCCTCTTCCTACACATCGGGCGA GGCCTATATTACGGATCATTTCTCTACTCAGAAACCTGAAACATCGGCATTATCCTCCTG CTTGCAACTATAGCAACAGCCTTCATAGGCTATGTCCTCCCGTGAGGCCAAATATCATTC TGAGGGGCCACAGTAATTACAAACTTACTATCCGCCATCCCATACATTGGGACAGACCTA GTTCAATGAATCTGAGGAGGCTACTCAGTAGACAGTCCCACCCTCACACGATTCTTTACC TTTCACTTCATCTTGCCCTTCATTATTGCAGCCCTAGCAACACTCCACCTCCTATTCTTG CACGAAACGGGATCAAACAACCCCCTAGGAATCACCTCCCATTCCGATAAAATCACCTTC CACCCTTACTACACAATCAAAGACGCCCTCGGCTTACTTCTCTTCCTTCTCTCCTTAATG ACATTAACACTATTCTCACCAGACCTCCTAGGCGACCCAGACAATTATACCCTAGCCAAC CCCTTAAACACCCCTCCCCACATCAAGCCCGAATGATATTTCCTATTCGCCTACACAATT CTCCGATCCGTCCCTAACAAACTAGGAGGCGTCCTTGCCCTATTACTATCCATCCTCATC CTAGCAATAATCCCCATCCTCCATATATCCAAACAACAAAGCATAATATTTCGCCCACTA AGCCAATCACTTTATTGACTCCTAGCCGCAGACCTCCTCATTCTAACCTGAATCGGAGGA CAACCAGTAAGCTACCCTTTTACCATCATTGGACAAGTAGCATCCGTACTATACTTCACA ACAATCCTAATCCTAATACCAACTATCTCCCTAATTGAAAACAAAATACTCAAATGGGCC PF00032 Cytochrom_B_C PF00033 Cytochrom_B_N component cell component membrane function catalytic activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism BE0001005 Cytochrome b-c1 complex subunit 1, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 1, mitochondrial Involved in metalloendopeptidase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formation of the complex between cytochromes c and c1 UQCRC1 3p21.3 Mitochondrion; mitochondrial inner membrane None 6.32 52646.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12585 GenAtlas UQCRC1 GeneCards UQCRC1 GenBank Gene Database L16842 GenBank Protein Database 515634 UniProtKB P31930 UniProt Accession QCR1_HUMAN Core I protein EC 1.10.2.2 Ubiquinol-cytochrome-c reductase complex core protein 1, mitochondrial precursor >Ubiquinol-cytochrome-c reductase complex core protein 1, mitochondrial precursor MAASVVCRAATAGAQVLLRARRSPALLRTPALRSTATFAQALQFVPETQVSLLDNGLRVA SEQSSQPTCTVGVWIDVGSRFETEKNNGAGYFLEHLAFKGTKNRPGSALEKEVESMGAHL NAYSTREHTAYYIKALSKDLPKAVELLGDIVQNCSLEDSQIEKERDVILREMQENDASMR DVVFNYLHATAFQGTPLAQAVEGPSENVRKLSRADLTEYLSTHYKAPRMVLAAAGGVEHQ QLLDLAQKHLGGIPWTYAEDAVPTLTPCRFTGSEIRHRDDALPFAHVAIAVEGPGWASPD NVALQVANAIIGHYDCTYGGGVHLSSPLASGAVANKLCQSFQTFSICYAETGLLGAHFVC DRMKIDDMMFVLQGQWMRLCTSATESEVARGKNILRNALVSHLDGTTPVCEDIGRSLLTY GRRIPLAEWESRIAEVDASVVREICSKYIYDQCPAVAGYGPIEQLPDYNRIRSGMFWLRF >1443 bp ATGGCGGCGTCCGTGGTCTGTCGGGCCGCTACCGCCGGGGCACAAGTGCTATTGCGCGCC CGCCGCTCGCCGGCCCTGCTGCGGACGCCAGCCTTGCGGAGTACGGCAACCTTCGCTCAG GCGCTCCAGTTCGTGCCGGAGACGCAGGTTAGCCTGCTGGACAACGGCCTGCGTGTGGCC TCCGAGCAGTCCTCTCAGCCCACTTGCACGGTGGGAGTGTGGATTGATGTTGGCAGCCGT TTTGAGACTGAGAAGAATAATGGGGCAGGCTACTTTTTGGAGCATCTGGCTTTCAAGGGA ACAAAGAATCGGCCTGGCAGTGCCCTGGAGAAGGAGGTGGAGAGCATGGGGGCCCATCTT AATGCCTACAGCACCCGGGAGCACACAGCTTACTACATCAAGGCGCTGTCCAAGGATCTG CCGAAAGCTGTGGAGCTCCTGGGTGACATTGTGCAGAACTGTAGTCTGGAAGACTCACAG ATTGAGAAGGAACGTGATGTGATCCTGCGGGAGATGCAGGAGAATGATGCATCTATGCGA GATGTGGTCTTTAACTACCTGCATGCCACAGCATTCCAGGGCACACCTCTAGCCCAGGCT GTGGAGGGGCCCAGTGAGAATGTCAGGAAGCTGTCTCGTGCAGACTTGACCGAGTACCTC AGCACACATTACAAGGCCCCTCGAATGGTGCTGGCAGCAGCTGGAGGAGTGGAGCACCAG CAACTGTTAGACCTCGCCCAGAAGCACCTCGGTGGCATCCCATGGACATATGCAGAGGAC GCTGTGCCCACTCTTACTCCATGCCGCTTCACTGGCAGTGAGATCCGCCACCGTGATGAT GCTCTACCTTTTGCCCACGTGGCCATTGCAGTAGAGGGTCCTGGCTGGGCCAGCCCGGAC AGTGTGGCCTTGCAAGTGGCCAATGCCATCATCGGCCACTATGACTGCACTTATGGTGGT GGCGTGCACCTGTCCAGCCCACTGGCTTCAGGTGCTGTGGCCAACAAGCTATGCCAGAGT TTCCAGACCTTCAGCATCTGCTATGCAGAGACGGGCTTGCTGGGTGCACACTTTGTCTGT GACCGAATGAAAATCGATGACATGATGTTCGTCCTGCAAGGGCAGTGGATGCGCCTGTGT ACCAGTGCCACGGAGAGTGAGGTGGCCCGGGGCAAAAACATCCTCAGAAATGCCCTGGTA TCTCATCTAGATGGCACTACTCCTGTGTGTGAGGACATCGGACGCAGCCTCCTGACCTAT GGCCGCCGCATCCCCCTGGCTGAATGGGAAAGCCGGATTGCGGAGGTGGATGCCAGTGTG GTACGTGAGATCTGCTCCAAGTACATCTATGACCAGTGCCCAGCAGTGGCTGGATATGGC CCCATTGAGCAGCTCCCAGACTACAACCGGATCCGTAGCGGCATGTTCTGGCTGCGCTTC TAG PF00675 Peptidase_M16 PF05193 Peptidase_M16_C function hydrolase activity function peptidase activity function endopeptidase activity function metalloendopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0003855 Cytochrome b-c1 complex subunit 2, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 2, mitochondrial Involved in metalloendopeptidase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. The core protein 2 is required for the assembly of the complex UQCRC2 16p12 Mitochondrion inner membrane None 8.92 48442.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12586 GeneCards UQCRC2 GenBank Gene Database J04973 GenBank Protein Database 180928 UniProtKB P22695 UniProt Accession QCR2_HUMAN Complex III subunit 2 Core protein II Ubiquinol-cytochrome-c reductase complex core protein 2 >Cytochrome b-c1 complex subunit 2, mitochondrial MKLLTRAGSFSRFYSLKVAPKVKATAAPAGAPPQPQDLEFTKLPNGLVIASLENYSPVSR IGLFIKAGSRYEDFSNLGTTHLLRLTSSLTTKGASSFKITRGIEAVGGKLSVTATRENMA YTVECLRGDVDILMEFLLNVTTAPEFRRWEVADLQPQLKIDKAVAFQNPQTHVIENLHAA AYRNALANPLYCPDYRIGKVTSEELHYFVQNHFTSARMALIGLGVSHPVLKQVAEQFLNM RGGLGLSGAKANYRGGEIREQNGDSLVHAAFVAESAVAGSAEANAFSVLQHVLGAGPHVK RGSNTTSHLHQAVAKATQQPFDVSAFNASYSDSGLFGIYTISQATAAGDVIKAAYNQVKT IAQGNLSNTDVQAAKNKLKAGYLMSVESSECFLEEVGSQALVAGSYMPPSTVLQQIDSVA NADIINAAKKFVSGQKSMAASGNLGHTPFVDEL >1362 bp ATGAAGCTACTAACCAGAGCCGGCTCTTTCTCGAGATTTTATTCCCTCAAAGTTGCCCCC AAAGTTAAAGCCACAGCTGCGCCTGCAGGAGCACCGCCACAACCTCAGGACCTTGAGTTT ACCAAGTTACCAAATGGCTTGGTGATTGCTTCTTTGGAAAACTATTCTCCTGTATCAAGA ATTGGTTTGTTCATTAAAGCAGGCAGTAGATATGAGGACTTCAGCAATTTAGGAACCACC CATTTGCTGCGTCTTACATCCAGTCTGACGACAAAAGGAGCTTCATCTTTCAAGATAACC CGTGGAATTGAAGCAGTTGGTGGCAAATTAAGTGTGACCGCAACAAGGGAAAACATGGCT TATACTGTGGAATGCCTGCGGGGTGATGTTGATATTCTAATGGAGTTCCTGCTCAATGTC ACCACAGCACCAGAATTTCGTCGTTGGGAAGTAGCTGACCTTCAGCCTCAGCTAAAGATT GACAAAGCTGTGGCCTTTCAGAATCCGCAGACTCATGTCATTGAAAATTTGCATGCAGCA GCTTACCAGAATGCCTTGGCTAATCCCTTGTATTGTCCTGACTATAGGATTGGAAAAGTG ACATCAGAGGAGTTACATTACTTCGTTCAGAACCATTTCACAAGTGCAAGAATGGCTTTG ATTGGACTTGGTGTGAGTCATCCTGTTCTAAAGCAAGTTGCTGAACAGTTTCTCAACATG AGGGGTGGGCTTGGTTTATCTGGTGCAAAGGCCAACTACCGTGGAGGTGAAATCCGAGAA CAGAATGGAGACAGTCTTGTCCATGCTGCTTTTGTAGCAGAAAGTGCTGTCGCGGGAAGT GCAGAGGCAAATGCATTTAGTGTTCTTCAGCATGTCCTCGGTGCTGGGCCACATGTCAAG AGGGGCAGCAACACCACCAGCCATCTGCACCAGGCTGTTGCCAAGGCAACTCAGCAGCCA TTTGATGTTTCTGCATTTAATGCCAGTTACTCAGATTCTGGACTCTTTGGGATTTATACT ATCTCCCAGGCCACAGCTGCTGGAGATGTTATCAAGGCTGCCTATAATCAAGTAAAAAGA ATAGCTCAAGGAAACCTTTCCAACACAGATGTCCAAGCTGCCAAGAACAAGCTGAAAGCT GGATACCTAATGTCAGTGGAGTCTTCTGAGTGTTTCCTGGAAGAAGTCGGGTCCCAGGCT CTAGTTGCTGGTTCTTACATGCCACCATCCACAGTCCTTCAGCAGATTGATTCAGTGGCT AATGCTGATATCATAAATGCGGCAAAGAAGTTTGTTTCTGGCCAGAAGTCAATGGCAGCA AGTGGAAATTTGGGACATACACCTTTTGTTGATGAGTTGTAA PF00675 Peptidase_M16 PF05193 Peptidase_M16_C function peptidase activity function endopeptidase activity function metalloendopeptidase activity function catalytic activity function hydrolase activity process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism process protein metabolism BE0003856 Cytochrome b-c1 complex subunit 6, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 6, mitochondrial Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formation of the complex between cytochromes c and c1 UQCRH 1p34.1 Mitochondrion inner membrane None 4.1 10738.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12590 GeneCards UQCRH GenBank Gene Database M36647 GenBank Protein Database 188565 UniProtKB P07919 UniProt Accession QCR6_HUMAN Complex III subunit 6 Complex III subunit VIII Cytochrome c1 non-heme 11 kDa protein Mitochondrial hinge protein Ubiquinol-cytochrome c reductase complex 11 kDa protein >Cytochrome b-c1 complex subunit 6, mitochondrial MGLEDEQKMLTESGDPEEEEEEEEELVDPLTTVREQCEQLEKCVKARERLELCDERVSSR SHTEEDCTEELFDFLHARDHCVAHKLFNNLK >276 bp ATGGGACTGGAGGACGAGCAAAAGATGCTTACCGAATCCGGAGATCCTGAGGAGGAGGAA GAGGAAGAGGAGGAATTAGTGGATCCCCTAACAACAGTGAGAGAGCAATGCGAGCAGTTG GAGAAATGTGTAAAGGCCCGGGAGCGGCTAGAGCTCTGTGATGAGCGTGATTCCTCTCGA TCACATACAGAAGAGGATTGCACGGAGGAGCTCTTTGACTTCTTGCATGCGAGGGACCAT TGCGTGGCCCACAAACTCTTTAACAACTTGAAATAA PF02320 UCR_hinge function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity function transporter activity process electron transport process ATP synthesis coupled electron transport process physiological process process ATP synthesis coupled electron transport (sensu Eukaryota) process metabolism process cellular metabolism process mitochondrial electron transport, ubiquinol to cytochrome c process generation of precursor metabolites and energy BE0003857 Cytochrome b-c1 complex subunit 8 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 8 Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit, together with cytochrome b, binds to ubiquinone UQCRQ 5q31.1 Mitochondrion inner membrane None 10.5 9906.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:29594 GeneCards UQCRQ GenBank Gene Database D50369 GenBank Protein Database 2605590 UniProtKB O14949 UniProt Accession QCR8_HUMAN Complex III subunit 8 Complex III subunit VIII Ubiquinol-cytochrome c reductase complex 9.5 kDa protein Ubiquinol-cytochrome c reductase complex ubiquinone-binding protein QP-C >Cytochrome b-c1 complex subunit 8 MGREFGNLTRMRHVISYSLSPFEQRAYPHVFTKGIPNVLRRIRESFFRVVPQFVVFYLIY TWGTEEFERSKRKNPAAYENDK >282 bp ATGGGCCGCGAGTTTGGGAATCTGACGCGGATGCGGCATGTGATCAGCTACAGCTTGTCA CCGTTCGAGCAGCGCGCCTATCCGCACGTCTTCACTAAAGGAATCCCCAATGTTCTGCGC CGCATTCGGGAGTCTTTCTTTCGCGTGGTGCCGCAGTTTGTAGTGTTTTATCTTATCTAC ACATGGGGGACTGAAGAGTTCGAGAGATCCAAGAGGAGGATCCAGCTGCCTATGAAAATG ACAAATGAGCAACGCATCCGGATGACGGTTCCCTGTCTCTGA PF02939 UcrQ function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity function transporter activity process electron transport process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy BE0003858 Cytochrome b-c1 complex subunit Rieske, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit Rieske, mitochondrial Energy production and conversion The transit peptide of the Rieske protein seems to form part of the bc1 complex and is considered to be the subunit 11/IX of that complex (By similarity) UQCRFS1 19q12-q13.1 Mitochondrion inner membrane None 8.46 29667.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12587 GeneCards UQCRFS1 GenBank Gene Database AK291134 GenBank Protein Database 158255704 UniProtKB P47985 UniProt Accession UCRI_HUMAN Complex III subunit 5 Complex III subunit IX Cytochrome b-c1 complex subunit 11 Rieske iron-sulfur protein RISP Ubiquinol-cytochrome c reductase 8 kDa protein Ubiquinol-cytochrome c reductase iron-sulfur subunit >Cytochrome b-c1 complex subunit Rieske, mitochondrial MLSVASRSGPFAPVLSATSRGVAGALRPLVQATVPATPEQPVLDLKRPFLSRESLSGQAV RRPLVASVGLNVPASVCYSHTDIKVPDFSEYRRLEVLDSTKSSRESSEARKGFSYLVTGV TTVGVAYAAKNAVTQFVSSMSASADVLALAKIEIKLSDIPEGKNMAFKWRGKPLFVRHRT QKEIEQEAAVELSQLRDPQHDLDRVKKPEWVILIGVCTHLGCVPIANAGDFGGYYCPCHG SHYDASGRIRLGPAPLNLEVPTYEFTSDDMVIVG >825 bp ATGTTGTCGGTAGCAGCCCGCTCGGGCCCGTTCGCGCCCGTCCTGTCGGCCACGTCCCGC GGGGTGGCGGGCGCGCTGCGGCCCTTGGTGCAGGCCACGGTGCCCGCCACCCCGGAGCAG CCTGTGTTGGACCTGAAGCGGCCCTTCCTCAGCCGGGAGTCGCTGAGCGGCCAGGCCGTG CGCCGGCCTTTGGTCGCCTCCGTGGGCCTCAATGTCCCTGCTTCTGTTTGTTATTCCCAC ACAGACATCAAGGTGCCTGACTTCTCTGAATACCGCCGCCTTGAAGTTTTAGATAGTACG AAGTCTTCAAGAGAAAGCAGCGAGGCTAGGAAAGGTTTCTCCTATTTGGTAACTGGAGTA ACTACTGTGGGTGTCGCATATGCTGCCAAGAATGCCGTCACCCAGTTCGTTTCCAGCATG AGTGCTTCTGCTGATGTGTTGGCCCTGGCGAAAATCGAAATCAAGTTATCCGATATTCCA GAAGGCAAGAACATGGCTTTCAAATGGAGAGGCAAACCCCTGTTTGTGCGTCATAGAACC CAGAAGGAAATTGAGCAGGAAGCTGCAGTTGAATTATCACAGTTGAGGGACCCACAGCAT GATCTAGATCGAGTAAAGAAACCTGAATGGGTTATCCTGATAGGTGTTTGCACTCATCTT GGCTGTGTACCCATTGCAAATGCAGGAGATTTTGGTGGTTATTACTGCCCTTGCCATGGG TCACACTATGATGCATCTGGCAGGATCAGATTGGGTCCTGCTCCTCTCAACCTTGAAGTC CCCACGTATGAGTTCACCAGTGACGATATGGTGATTGTTGGTTAA PF00355 Rieske PF09165 Ubiq-Cytc-red_N PF02921 UCR_TM component cell component membrane component protein complex component ubiquinol-cytochrome-c reductase complex function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity function transporter activity process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport BE0003859 Cytochrome b-c1 complex subunit 10 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 10 Involved in electron carrier activity This protein may be closely linked to the iron-sulfur protein in the complex and function as an iron-sulfur protein binding factor UQCR11 Mitochondrion inner membrane 16-36 10.35 6569.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:30862 GeneCards UQCR GenBank Gene Database D55636 GenBank Protein Database 2317646 UniProtKB O14957 UniProt Accession QCR10_HUMAN Complex III subunit 10 Complex III subunit XI Ubiquinol-cytochrome c reductase complex 6.4 kDa protein >Cytochrome b-c1 complex subunit 10 MVTRFLGPRYRELVKNWVPTAYTWGAVGAVGLVWATDWRLILDWVPYINGKFKKDN >171 bp ATGGTGACCCGGTTCCTGGGCCCACGCTACCGGGAGCTGGTCAAGAACTGGGTCCCGACG GCCTACACATGGGGCGCTGTGGGCGCCGTGGGGCTGGTGTGGGCCACCGATTGGCGGCTG ATCCTGGACTGGGTACCTTACATCAATGGCAAGTTTAAGAAGGATAATTAA PF08997 UCR_6-4kD BE0003860 Cytochrome b-c1 complex subunit 7 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 7 Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This component is involved in redox-linked proton pumping UQCRB 8q22 Mitochondrion inner membrane None 9.23 13530.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12582 GeneCards UQCRB GenBank Gene Database X13585 GenBank Protein Database 37580 UniProtKB P14927 UniProt Accession QCR7_HUMAN Complex III subunit 7 Complex III subunit VII QP-C Ubiquinol-cytochrome c reductase complex 14 kDa protein >Cytochrome b-c1 complex subunit 7 MAGKQAVSASGKWLDGIRKWYYNAAGFNKLGLMRDDTIYEDEDVKEAIRRLPENLYNDRM FRIKRALDLNLKHQILPKEQWTKYEEENFYLEPYLKEVIRERKEREEWAKK >336 bp ATGGCTGGTAAGCAGGCCGTTTCAGCATCAGGCAAGTGGCTGGATGGTATTCGAAAATGG TATTACAATGCTGCAGGATTCAATAAACTGGGGTTAATGCGAGATGATACAATATACGAG GATGAAGATGTAAAAGAAGCCATAAGAAGACTTCCTGAGAACCTTTATAATGACAGGATG TTTCGCATTAAGAGGGCACTGGACCTGAACTTGAAGCATCAGATCTTGCCTAAAGAGCAG TGGACCAAATATGAAGAGGAAAATTTCTACCTTGAACCGTATCTGAAAGAGGTTATTCGG GAAAGAAAAGAAAGAGAAGAATGGGCAAAGAAGTAA PF02271 UCR_14kD function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity function transporter activity process electron transport process ATP synthesis coupled electron transport process physiological process process ATP synthesis coupled electron transport (sensu Eukaryota) process metabolism process cellular metabolism process mitochondrial electron transport, ubiquinol to cytochrome c process generation of precursor metabolites and energy BE0003861 Cytochrome b-c1 complex subunit 9 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b-c1 complex subunit 9 Involved in ubiquinol-cytochrome-c reductase activity This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit interacts with cytochrome c1 (By similarity) UQCR10 22cen-q12.3 Mitochondrion inner membrane (By similarity) None 9.97 7308.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:30863 GeneCards UQCR10 GenBank Gene Database AB028598 GenBank Protein Database 12081913 UniProtKB Q9UDW1 UniProt Accession QCR9_HUMAN Complex III subunit 9 Complex III subunit X Cytochrome c1 non-heme 7 kDa protein Ubiquinol-cytochrome c reductase complex 7.2 kDa protein >Cytochrome b-c1 complex subunit 9 MAAATLTSKLYSLLFRRTSTFALTIIVGVMFFERAFDQGADAIYDHINEGKLWKHIKHKY ENK >192 bp ATGGCGGCCGCGACGTTGACTTCGAAATTGTACTCCCTGCTGTTCCGCAGGACCTCCACC TTCGCCCTCACCATCATCGTGGGCGTCATGTTCTTCGAGCGCGCCTTCGATCAAGGCGCG GACGCTATCTACGACCACATCAACGAGGGGAAGCTGTGGAAACACATCAAGCACAAGTAT GAGAACAAGTAG PF05365 UCR_UQCRX_QCR9 component organelle envelope component mitochondrial envelope component envelope function transporter activity function ubiquinol-cytochrome-c reductase activity function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity process cellular metabolism process generation of precursor metabolites and energy process electron transport process mitochondrial electron transport, ubiquinol to cytochrome c process ATP synthesis coupled electron transport process physiological process process ATP synthesis coupled electron transport (sensu Eukaryota) process metabolism BE0003849 Photosynthetic reaction center cytochrome c subunit Rhodopseudomonas viridis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Photosynthetic reaction center cytochrome c subunit Involved in electron carrier activity The reaction center of purple bacteria contain a tightly bound cytochrome molecule which re-reduces the photo oxidized primary electron donor pufC Cell membrane None 9.51 39370.9 Rhodopseudomonas viridis GeneCards pufC GenBank Gene Database X05768 GenBank Protein Database 758274 UniProtKB P07173 UniProt Accession CYCR_RHOVI Cytochrome c558/c559 >Photosynthetic reaction center cytochrome c subunit MKQLIVNSVATVALASLVAGCFEPPPATTTQTGFRGLSMGEVLHPATVKAKKERDAQYPP ALAAVKAEGPPVSQVYKNVKVLGNLTEAEFLRTMTAITEWVSPQEGCTYCHDENNLASEA KYPYVVARRMLEMTRAINTNWTQHVAQTGVTCYTCHRGTPLPPYVRYLEPTLPLNNRETP THVERVETRSGYVVRLAKYTAYSALNYDPFTMFLANDKRQVRVVPQTALPLVGVSRGKER RPLSDAYATFALMMSISDSLGTNCTFCHNAQTFESWGKKSTPQRAIAWWGIRMVRDLNMN YLAPLNASLPASRLGRQGEAPQADCRTCHQGVTKPLFGASRLKDYPELGPIKAAAK PF02276 CytoC_RC function transporter activity function electron transporter activity process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process process metabolism BE0003850 Reaction center protein H chain Rhodopseudomonas viridis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Reaction center protein H chain Involved in bacteriochlorophyll binding The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis puhA Cellular chromatophore membrane 12-30 4.8 28498.2 Rhodopseudomonas viridis GeneCards puhA GenBank Gene Database X02659 GenBank Protein Database 46478 UniProtKB P06008 UniProt Accession RCEH_RHOVI Photosynthetic reaction center H subunit >Reaction center protein H chain MYHGALAQHLDIAQLVWYAQWLVIWTVVLLYLRREDRREGYPLVEPLGLVKLAPEDGQVY ELPYPKTFVLPHGGTVTVPRRRPETRELKLAQTDGFEGAPLQPTGNPLVDAVGPASYAER AEVVDATVDGKAKIVPLRVATDFSIAEGDVDPRGLPVVAADGVEAGTVTDLWVDRSEHYF RYLELSVAGSARTALIPLGFCDVKKDKIVVTSILSEQFANVPRLQSRDQITLREEDKVSA YYAGGLLYATPERAESLL >777 bp ATGTATCACGGCGCTCTCGCTCAACATTTAGACATCGCACAACTCGTATGGTACGCGCAG TGGCTGGTCATCTGGACGGTTGTCCTGCTGTACCTCCGCCGTGAGGACCGTCGCGAAGGC TACCCGCTGGTCGAGCCGCTTGGTCTCGTCAAGCTGGCGCCGGAAGACGGCCAGGTCTAC GAGCTGCCCTATCCCAAGACGTTCGTGCTCCCGCACGGCGGCACCGTCACGGTTCCGCGT CGTCGTCCGGAAACCCGCGAACTGAAGCTGGCGCAGACCGACGGCTTCGAAGGCGCCCCG CTGCAGCCGACCGGCAATCCGCTGGTCGACGCCGTCGGCCCGGCTTCGTATGCCGAGCGT GCGGAAGTGGTCGACGCCACGGTTGACGGCAAGGCCAAGATCGTCCCGCTGCGCGTTGCG ACCGACTTCTCGATCGCGGAAGGCGACGTCGATCCGCGTGGCCTGCCGGTGGTTGCCGCT GACGGCGTCGAGGCTGGTACGGTTACCGACCTCTGGGTCGACCGCTCGGAGCACTATTTC CGCTACCTCGAGCTCTCGGTGGCCGGCAGCGCCCGCACCGCGCTGATCCCGCTCGGCTTC TGCGACGTCAAGAAGGACAAGATCGTCGTGACGTCGATCCTGTCCGAGCAGTTCGCCAAC GTGCCGCGTCTGCAGAGCCGCGACCAGATCACGCTGCGCGAAGAAGACAAGGTGTCGGCC TACTACGCTGGCGGTCTGCTCTACGCGACGCCGGAGCGTGCGGAATCGTTGCTGTGA PF05239 PRC PF03967 PRCH BE0003851 Reaction center protein L chain Rhodopseudomonas viridis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Reaction center protein L chain Involved in bacteriochlorophyll binding The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis pufL Cellular chromatophore membrane 33-53 84-111 116-139 171-198 226-249 6.95 30578.2 Rhodopseudomonas viridis GeneCards pufL GenBank Gene Database X03915 GenBank Protein Database 46480 UniProtKB P06009 UniProt Accession RCEL_RHOVI Photosynthetic reaction center L subunit >Reaction center protein L chain MALLSFERKYRVRGGTLIGGDLFDFWVGPYFVGFFGVSAIFFIFLGVSLIGYAASQGPTW DPFAISINPPDLKYGLGAAPLLEGGFWQAITVCALGAFISWMLREVEISRKLGIGWHVPL AFCVPIFMFCVLQVFRPLLLGSWGHAFPYGILSHLDWVNNFGYQYLNWHYNPGHMSSVSF LFVNAMALGLHGGLILSVANPGDGDKVKTAEHENQYFRDVVGYSIGALSIHRLGLFLASN IFLTGAFGTIASGPFWTRGWPEWWGWWLDIPFWS >825 bp ATGGCACTGCTCAGCTTTGAGAGAAAGTATCGCGTCCGCGGGGGGACGCTGATCGGTGGA GACTTGTTCGATTTCTGGGTGGGGCCGTACTTTGTCGGCTTCTTCGGAGTTTCGGCAATC TTCTTCATTTTCCTCGGCGTTAGTTTGATCGGCTACGCGGCGTCTCAAGGGCCCACCTGG GATCCCTTCGCCATTAGCATCAATCCGCCCGACCTGAAGTACGGGCTCGGAGCGGCGCCG CTGCTCGAGGGCGGCTTCTGGCAGGCGATCACCGTCTGCGCTCTTGGTGCATTCATTTCG TGGATGCTCCGTGAGGTCGAAATTTCCCGCAAGCTCGGAATTGGTTGGCACGTCCCGCTG GCCTTCTGCGTTCCGATCTTCATGTTCTGCGTCCTGCAGGTTTTTCGCCCGCTGCTTCTT GGGTCGTGGGGTCATGCTTTCCCCTACGGCATCCTGAGCCATCTCGATTGGGTGAACAAC TTCGGGTATCAGTACCTTAACTGGCACTATAACCCGGGACACATGTCGTCCGTTTCGTTC CTGTTCGTGAACGCAATGGCGCTGGGTCTGCACGGTGGTCTGATTCTGTCGGTCGCTAAC CCGGGCGATGGCGACAAGGTCAAGACGGCAGAGCACGAGAACCAGTACTTCCGTGATGTC GTTGGCTATTCGATCGGCGCGCTCAGCATTCACCGCCTGGGCCTCTTCCTCGCCTCGAAT ATCTTCCTGACAGGCGCCTTTGGCACCATCGCTAGCGGTCCGTTCTGGACTCGCGGCTGG CCGGAATGGTGGGGCTGGTGGCTCGACATTCCGTTCTGGAGCTAA PF00124 Photo_RC component light-harvesting complex (sensu Proteobacteria) component protein complex component light-harvesting complex function transporter activity function electron transporter activity function electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity process physiological process process photosynthesis, light reaction process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process photosynthesis BE0003852 Reaction center protein M chain Rhodopseudomonas viridis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Reaction center protein M chain Involved in bacteriochlorophyll binding The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis pufM Cellular chromatophore membrane 52-76 111-137 143-166 198-223 260-284 7.3 36035.3 Rhodopseudomonas viridis GeneCards pufM GenBank Gene Database X03915 GenBank Protein Database 46480 UniProtKB P06010 UniProt Accession RCEM_RHOVI Photosynthetic reaction center M subunit >Reaction center protein M chain MADYQTIYTQIQARGPHITVSGEWGDNDRVGKPFYSYWLGKIGDAQIGPIYLGASGIAAF AFGSTAILIILFNMAAEVHFDPLQFFRQFFWLGLYPPKAQYGMGIPPLHDGGWWLMAGLF MTLSLGSWWIRVYSRARALGLGTHIAWNFAAAIFFVLCIGCIHPTLVGSWSEGVPFGIWP HIDWLTAFSIRYGNFYYCPWHGFSIGFAYGCGLLFAAHGATILAVARFGGDREIEQITDR GTAVERAALFWRWTIGFNATIESVHRWGWFFSLMVMVSASVGILLTGTFVDNWYLWCVKH GAAPDYPAYLPATPDPASLPGAPK >825 bp ATGGCACTGCTCAGCTTTGAGAGAAAGTATCGCGTCCGCGGGGGGACGCTGATCGGTGGA GACTTGTTCGATTTCTGGGTGGGGCCGTACTTTGTCGGCTTCTTCGGAGTTTCGGCAATC TTCTTCATTTTCCTCGGCGTTAGTTTGATCGGCTACGCGGCGTCTCAAGGGCCCACCTGG GATCCCTTCGCCATTAGCATCAATCCGCCCGACCTGAAGTACGGGCTCGGAGCGGCGCCG CTGCTCGAGGGCGGCTTCTGGCAGGCGATCACCGTCTGCGCTCTTGGTGCATTCATTTCG TGGATGCTCCGTGAGGTCGAAATTTCCCGCAAGCTCGGAATTGGTTGGCACGTCCCGCTG GCCTTCTGCGTTCCGATCTTCATGTTCTGCGTCCTGCAGGTTTTTCGCCCGCTGCTTCTT GGGTCGTGGGGTCATGCTTTCCCCTACGGCATCCTGAGCCATCTCGATTGGGTGAACAAC TTCGGGTATCAGTACCTTAACTGGCACTATAACCCGGGACACATGTCGTCCGTTTCGTTC CTGTTCGTGAACGCAATGGCGCTGGGTCTGCACGGTGGTCTGATTCTGTCGGTCGCTAAC CCGGGCGATGGCGACAAGGTCAAGACGGCAGAGCACGAGAACCAGTACTTCCGTGATGTC GTTGGCTATTCGATCGGCGCGCTCAGCATTCACCGCCTGGGCCTCTTCCTCGCCTCGAAT ATCTTCCTGACAGGCGCCTTTGGCACCATCGCTAGCGGTCCGTTCTGGACTCGCGGCTGG CCGGAATGGTGGGGCTGGTGGCTCGACATTCCGTTCTGGAGCTAA PF00124 Photo_RC component protein complex component light-harvesting complex component light-harvesting complex (sensu Proteobacteria) function electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity function transporter activity function electron transporter activity process generation of precursor metabolites and energy process electron transport process photosynthesis process physiological process process photosynthesis, light reaction process metabolism process cellular metabolism BE0004378 Disulfide bond formation protein B Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Disulfide bond formation protein B Posttranslational modification, protein turnover, chaperones Required for disulfide bond formation in some periplasmic proteins such as phoA or ompA. Acts by oxidizing the dsbA protein dsbB Cell inner membrane 15-31 50-65 72-89 145-163 8.59 20142.0 Escherichia coli (strain K12) GeneCards dsbB GenBank Gene Database L03721 GenBank Protein Database 398018 UniProtKB P0A6M2 UniProt Accession DSBB_ECOLI Disulfide oxidoreductase >Disulfide bond formation protein B MLRFLNQCSQGRGAWLLMAFTALALELTALWFQHVMLLKPCVLCIYERCALFGVLGAALI GAIAPKTPLRYVAMVIWLYSAFRGVQLTYEHTMLQLYPSPFATCDFMVRFPEWLPLDKWV PQVFVASGDCAERQWDFLGLEMPQWLLGIFIAYLIVAVLVVISQPFKAKKRDLFGR >537 bp ATGATTATGTTGCGATTTTTGAACCAATGTTCACAAGGCCGGGGCGCGTGGCTGTTGATG GCGTTTACTGCTCTGGCACTGGAACTGACGGCGCTGTGGTTCCAGCATGTGATGTTACTG AAACCTTGCGTGCTCTGTATTTATGAACGCTGCGCGTTATTCGGCGTTCTGGGTGCTGCG CTGATTGGCGCGATCGCCCCGAAAACTCCGCTGCGTTATGTAGCGATGGTTATCTGGTTG TATAGTGCGTTCCGCGGTGTGCAGTTAACTTACGAGCACACCATGCTTCAGCTCTATCCT TCGCCGTTTGCCACCTGTGATTTTATGGTTCGTTTCCCGGAATGGCTGCCGCTGGATAAG TGGGTGCCGCAAGTGTTTGTCGCCTCTGGCGATTGCGCCGAGCGTCAGTGGGATTTTTTA GGTCTGGAAATGCCGCAGTGGCTGCTCGGTATTTTTATCGCTTACCTGATTGTCGCAGTG CTGGTGGTGATTTCCCAGCCGTTTAAAGCGAAAAAACGTGATCTGTTCGGTCGCTAA PF02600 DsbB component cell component membrane function disulfide oxidoreductase activity function protein disulfide oxidoreductase activity function catalytic activity function oxidoreductase activity process electron transport process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy BE0003884 Cytochrome b Rhodobacter sphaeroides # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome b Energy production and conversion Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis (By similarity) petB Cell membrane 50-67 95-113 130-149 194-216 253-270 330-346 365-382 389-408 7.28 50049.4 Rhodobacter sphaeroides GeneCards petB GenBank Gene Database X56157 GenBank Protein Database 581533 UniProtKB Q02761 UniProt Accession CYB_RHOSH >Cytochrome b MSGIPHDHYEPRTGIEKWLHSRLPIVALAYDTIMIPTPRNLNWMWIWGVVLAFCLVLQIV TGIVLAMHYTPHVDLAFASVEHIMRNVNGGFMLRYLHANGASLFFIAVYLHIFRGLYYGS YKAPREVTWIVGMLIYLAMMATAFMGYVLPWGQMSFWGATVITGLFGAIPGIGHSIQTWL LGGPAVDNATLNRFFSLHYLLPFVIAALVAIHIWAFHSTGNNNPTGVEVRRTSKAEAQKD TVPFWPYFIIKDVFALAVVLLVFFAIVGFMPNYLGHPDNYIEANPLSTPAHIVPEWYFLP FYAILRAFTADVWVVQIANFISFGIIDAKFFGVLAMFGAILVMALVPWLDTSPVRSGRYR PMFKIYFWLLAADFVILTWVGAQQTTFPYDWISLIASAYWFAYFLVILPILGAIEKPVAP PATIEEDFNAHYSPATGGTKTVVAE >564 bp GTGTCCAACGCAGAAGATCACGCAGGCACTCGCAGGGATTTCCTGTATTACGCCACGGCC GGAGCCGGGGCGGTGGCCACCGGGGCCGCCGTCTGGCCGCTGATCAACCAAATGAATCCG TCGGCCGACGTGCAGGCCCTCGCCTCCATCTTCGTCGATGTGAGCTCGGTCGAGCCGGGT GTCCAGCTGACCGTCAAGTTCCTCGGCAAACCGATCTTCATCCGCCGCCGCACCGAGGCC GACATCGAGCTCGGCCGCTCCGTCCAGCTCGGCCAGCTGGTCGACACCAATGCCCGCAAC GCGAACATCGACGCCGGCGCCGAGGCGACGGACCAGAACCGCACGCTGGACGAGGCCGGA GAGTGGCTGGTGATGTGGGGCGTCTGCACCCACCTCGGCTGCGTGCCGATCGGCGGCGTG TCGGGTGACTTCGGGGGCTGGTTCTGCCCCTGCCACGGATCGCACTACGACAGTGCCGGC CGTATCCGGAAGGGCCCCGCGCCCGAGAACCTGCCGATTCCGCTCGCCAAGTTCATCGAC GAAACCACCATCCAGCTCGGGTAA PF00032 Cytochrom_B_C PF00033 Cytochrom_B_N component cell component membrane function oxidoreductase activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process BE0003885 Ubiquinol-cytochrome c reductase iron-sulfur subunit Rhodobacter sphaeroides # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ubiquinol-cytochrome c reductase iron-sulfur subunit Energy production and conversion Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis petA Cell membrane 15-35 4.77 19910.3 Rhodobacter sphaeroides GeneCards petA GenBank Gene Database X56157 GenBank Protein Database 581533 UniProtKB Q02762 UniProt Accession UCRI_RHOSH Rieske iron-sulfur protein RISP >Ubiquinol-cytochrome c reductase iron-sulfur subunit MSNAEDHAGTRRDFLYYATAGAGAVATGAAVWPLINQMNPSADVQALASIFVDVSSVEPG VQLTVKFLGKPIFIRRRTEADIELGRSVQLGQLVDTNARNANIDAGAEATDQNRTLDEAG EWLVMWGVCTHLGCVPIGGVSGDFGGWFCPCHGSHYDSAGRIRKGPAPENLPIPLAKFID ETTIQLG >564 bp GTGTCCAACGCAGAAGATCACGCAGGCACTCGCAGGGATTTCCTGTATTACGCCACGGCC GGAGCCGGGGCGGTGGCCACCGGGGCCGCCGTCTGGCCGCTGATCAACCAAATGAATCCG TCGGCCGACGTGCAGGCCCTCGCCTCCATCTTCGTCGATGTGAGCTCGGTCGAGCCGGGT GTCCAGCTGACCGTCAAGTTCCTCGGCAAACCGATCTTCATCCGCCGCCGCACCGAGGCC GACATCGAGCTCGGCCGCTCCGTCCAGCTCGGCCAGCTGGTCGACACCAATGCCCGCAAC GCGAACATCGACGCCGGCGCCGAGGCGACGGACCAGAACCGCACGCTGGACGAGGCCGGA GAGTGGCTGGTGATGTGGGGCGTCTGCACCCACCTCGGCTGCGTGCCGATCGGCGGCGTG TCGGGTGACTTCGGGGGCTGGTTCTGCCCCTGCCACGGATCGCACTACGACAGTGCCGGC CGTATCCGGAAGGGCCCCGCGCCCGAGAACCTGCCGATTCCGCTCGCCAAGTTCATCGAC GAAACCACCATCCAGCTCGGGTAA PF00355 Rieske PF10399 UCR_Fe-S_N component cell component membrane component protein complex component ubiquinol-cytochrome-c reductase complex function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity function ubiquinol-cytochrome-c reductase activity function transporter activity process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport BE0003886 Cytochrome c1 Rhodobacter sphaeroides # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome c1 Energy production and conversion Component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis. c1 functions as an electron donor to cytochrome c petC Cell membrane 251-269 5.15 30603.5 Rhodobacter sphaeroides GeneCards petC GenBank Gene Database X56157 GenBank Protein Database 581533 UniProtKB Q02760 UniProt Accession CY1_RHOSH >Cytochrome c1 MIRKLTLTAATALALSGGAAMAAGGGHVEDVPFSFEGPFGTFDQHQLQRGLQVYTEVCAA CHGMKFVPIRSLSEPGGPELPEDQVRAYATQFTVTDEETGEDREGKPTDHFPHSALENAA DLSLMAKARAGFHGPMGTGISQLFNGIGGPEYIYSVLTGFPEEPPKCAEGHEPDGFYYNR AFQNGSVPDTCKDANGVKTTAGSWIAMPPPLMDDLVEYADGHDASVHAMAEDVSAFLMWA AEPKLMARKQAGFTAVMFLTVLSVLLYLTNKRLWAGVKGKKKTNV >564 bp GTGTCCAACGCAGAAGATCACGCAGGCACTCGCAGGGATTTCCTGTATTACGCCACGGCC GGAGCCGGGGCGGTGGCCACCGGGGCCGCCGTCTGGCCGCTGATCAACCAAATGAATCCG TCGGCCGACGTGCAGGCCCTCGCCTCCATCTTCGTCGATGTGAGCTCGGTCGAGCCGGGT GTCCAGCTGACCGTCAAGTTCCTCGGCAAACCGATCTTCATCCGCCGCCGCACCGAGGCC GACATCGAGCTCGGCCGCTCCGTCCAGCTCGGCCAGCTGGTCGACACCAATGCCCGCAAC GCGAACATCGACGCCGGCGCCGAGGCGACGGACCAGAACCGCACGCTGGACGAGGCCGGA GAGTGGCTGGTGATGTGGGGCGTCTGCACCCACCTCGGCTGCGTGCCGATCGGCGGCGTG TCGGGTGACTTCGGGGGCTGGTTCTGCCCCTGCCACGGATCGCACTACGACAGTGCCGGC CGTATCCGGAAGGGCCCCGCGCCCGAGAACCTGCCGATTCCGCTCGCCAAGTTCATCGAC GAAACCACCATCCAGCTCGGGTAA PF02167 Cytochrom_C1 component mitochondrial inner membrane component mitochondrial electron transport chain component cell component membrane component organelle membrane component organelle inner membrane function transporter activity function electron transporter activity process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport BE0003952 Reaction center protein L chain Rhodobacter sphaeroides # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Reaction center protein L chain pufL Rhodobacter sphaeroides UniProtKB P0C0Y8 UniProt Accession RCEL_RHOSH BE0003953 Reaction center protein M chain Rhodobacter sphaeroides # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Reaction center protein M chain Involved in bacteriochlorophyll binding The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis pufM Cellular chromatophore membrane 54-80 111-140 143-168 198-226 260-286 6.63 34508.7 Rhodobacter sphaeroides GeneCards pufM GenBank Gene Database K00827 GenBank Protein Database 152028 UniProtKB P0C0Y9 UniProt Accession RCEM_RHOSH Photosynthetic reaction center M subunit >Reaction center protein M chain MAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGWFGNAQLGPIYLGSLGVLS LFSGLMWFFTIGIWFWYQAGWNPAVFLRDLFFFSLEPPAPEYGLSFAAPLKEGGLWLIAS FFMFVAVWSWWGRTYLRAQALGMGKHTAWAFLSAIWLWMVLGFIRPILMGSWSEAVPYGI FSHLDWTNNFSLVHGNLFYNPFHGLSIAFLYGSALLFAMHGATILAVSRFGGERELEQIA DRGTAAERAALFWRWTMGFNATMEGIHRWAIWMAVLVTLTGGIGILLSGTVVDNWYVWGQ NHGMAPLN >927 bp GAGGCATCAATGGCTGAGTATCAGAACATCTTCTCCCAGGTCCAGGTCCGCGGACCGGCC GACCTGGGGATGACCGAAGACGTCAACCTGGCCAACCGTTCGGGCGTCGGTCCCTTCTCG ACCCTGCTCGGCTGGTTCGGCAACGCCCAGCTCGGCCCGATCTATCTCGGCTCGCTCGGC GTCCTGTCCCTCTTCTCGGGCCTGATGTGGTTCTTCACCATCGGGATCTGGTTCTGGTAT CAGGCGGGCTGGAACCCGGCCGTCTTCCTGCGCGACCTGTTCTTCTTCTCGCTCGAGCCG CCGGCACCCGAATACGGTCTGTCCTTCGCGGCTCCGCTGAAGGAAGGCGGGCTGTGGCTG ATCGCGTCGTTCTTCATGTTCGTCGCGGTCTGGTCCTGGTGGGGCCGCACCTATCTCCGC GCTCAGGCGCTGGGCATGGGCAAGCACACCGCCTGGGCGTTCCTCTCGGCCATCTGGCTG TGGATGGTGCTGGGCTTCATCCGTCCGATCCTCATGGGGTCCTGGTCGGAAGCGGTTCCC TACGGCATCTTCTCGCACCTCGACTGGACGAACAACTTCTCGCTCGTCCACGGCAACCTG TTCTACAACCCCTTCCACGGTCTCTCGATCGCCTTCCTCTACGGGTCGGCCCTGCTCTTC GCGATGCACGGTGCGACCATCCTCGCGGTCTCCCGCTTCGGCGGCGAGCGCGAGCTGGAG CAGATCGCCGACCGCGGGACGGCAGCGGAGCGGGCCGCCCTCTTCTGGCGCTGGACCATG GGTTTCAACGCCACGATGGAAGGCATCCACCGCTGGGCCATCTGGATGGCGGTCCTCGTG ACCCTCACCGGCGGCATCGGCATCCTGCTCTCGGGCACGGTCGTGGACAACTGGTACGTC TGGGGCCAGAACCACGGCATGGCGCCG PF00124 Photo_RC component protein complex component light-harvesting complex component light-harvesting complex (sensu Proteobacteria) function transporter activity function electron transporter activity function electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity process cellular metabolism process generation of precursor metabolites and energy process electron transport process photosynthesis process physiological process process photosynthesis, light reaction process metabolism BE0003954 Reaction center protein H chain Rhodobacter sphaeroides # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Reaction center protein H chain Involved in bacteriochlorophyll binding The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis puhA Cellular chromatophore membrane 12-31 6.25 28035.1 Rhodobacter sphaeroides GeneCards puhA GenBank Gene Database M18412 GenBank Protein Database 152023 UniProtKB P0C0Y7 UniProt Accession RCEH_RHOSH Photosynthetic reaction center H subunit >Reaction center protein H chain MVGVTAFGNFDLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPK PKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDL PELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLE VELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGG LMYAAPKRKSVVAAMLAEYA PF05239 PRC PF03967 PRCH "
drug:UC-781	"UC-781 is a thiocarboxanilide non-nucleoside reverse transcriptase inhibitor (NNRTI). It is a topical microbicide targeted against the AIDS virus."
drug:UCB 44212	"UCB 44212 is indicated for the treatment of various types seizure disorders such as epilepsy, a neurological dysfunction in which excessive surges of electrical energy are emitted in the brain, and other disorders."
drug:UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE	" experimental This compound belongs to the acyclic monoterpenes. These are monoterpenes that do not contain a cycle. Acyclic Monoterpenes Organic Compounds Lipids Prenol Lipids Monoterpenes Enals Enolates Polyamines Alpha-hydrogen Aldehydes enal alpha,beta-unsaturated aldehyde enolate alpha-hydrogen aldehyde polyamine aldehyde logP 3.1 ALOGPS logS -4.2 ALOGPS Water Solubility 1.66e-02 g/l ALOGPS logP 1.11 ChemAxon IUPAC Name (3E,7E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde ChemAxon Traditional IUPAC Name (3E,7E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde ChemAxon Molecular Weight 264.3169 ChemAxon Monoisotopic Weight 264.136159128 ChemAxon SMILES O=CCCC\C=C(/CC\C=C(/CCC=O)C=O)C=O ChemAxon Molecular Formula C15H20O4 ChemAxon InChI InChI=1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2/b14-6+,15-8+ ChemAxon InChIKey InChIKey=WRPMDTWVLJJHMV-KHOBFWCSSA-N ChemAxon Polar Surface Area (PSA) 68.28 ChemAxon Refractivity 75.48 ChemAxon Polarizability 28.51 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 14.25 ChemAxon pKa (strongest basic) -4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937035 PubChem Substance 99443383 PDB 220 BE0003751 Lysozyme C Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lysozyme C LYZ Human UniProtKB P61626 UniProt Accession LYSC_HUMAN "
drug:UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE	" experimental This compound belongs to the polyamines. These are compounds containing more than one amine group. Polyamines Organic Compounds Organonitrogen Compounds Amines Polyamines Amine Oxides and Derivatives n-oxide logP 1.78 ALOGPS logS -5.9 ALOGPS Water Solubility 2.84e-04 g/l ALOGPS logP 3.5 ChemAxon IUPAC Name N,N-dimethylundecanamine oxide ChemAxon Traditional IUPAC Name N,N-dimethylundecanamine oxide ChemAxon Molecular Weight 215.3755 ChemAxon Monoisotopic Weight 215.224914555 ChemAxon SMILES CCCCCCCCCCC[N+](C)(C)[O-] ChemAxon Molecular Formula C13H29NO ChemAxon InChI InChI=1S/C13H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(2,3)15/h4-13H2,1-3H3 ChemAxon InChIKey InChIKey=OZHBUVQCJMARBN-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 26.88 ChemAxon Refractivity 68.11 ChemAxon Polarizability 28.95 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 4.17 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 4112111 PubChem Substance 99444117 ChemSpider 3325740 PDB DET BE0004029 Light-harvesting protein B-800/850 beta 1 chain Rhodospirillum molischianum # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Light-harvesting protein B-800/850 beta 1 chain Involved in bacteriochlorophyll binding Antenna complexes are light-harvesting systems, which transfer the excitation energy to the reaction centers B1 Cell inner membrane 20-42 5.51 5247.1 Rhodospirillum molischianum GeneCards B1 GenBank Gene Database S82431 GenBank Protein Database 1835908 UniProtKB P95673 UniProt Accession LHB1_RHOMO Antenna pigment protein beta 1 chain >Light-harvesting protein B-800/850 beta 1 chain MAERSLSGLTEEEAIAVHDQFKTTFSAFIILAAVAHVLVWVWKPWF >141 bp ATGGCTGAAAGAAGCTTGTCGGGCCTGACCGAGGAAGAGGCGATCGCGGTCCACGACCAG TTCAAGACCACCTTCTCCGCTTTCATCATCCTGGCCGCCGTCGCGCACGTGCTGGTTTGG GTCTGGAAGCCCTGGTTCTGA PF00556 LHC component organelle inner membrane component light-harvesting complex component light-harvesting complex (sensu Proteobacteria) component cell component intrinsic to membrane component integral to membrane component membrane component protein complex component organelle membrane function electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity function transporter activity function electron transporter activity process metabolism process cellular metabolism process photosynthesis, light reaction process generation of precursor metabolites and energy process physiological process BE0004030 Light-harvesting protein B-800/850 alpha chain Rhodospirillum molischianum # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Light-harvesting protein B-800/850 alpha chain Involved in bacteriochlorophyll binding Antenna complexes are light-harvesting systems, which transfer the excitation energy to the reaction centers A1 Cell inner membrane 19-39 10.02 6071.1 Rhodospirillum molischianum GeneCards A1 GenBank Gene Database S82431 GenBank Protein Database 1835908 UniProtKB P97253 UniProt Accession LHA_RHOMO Antenna pigment protein alpha chain >Light-harvesting protein B-800/850 alpha chain MSNPKDDYKIWLVINPSTWLPVIWIVATVVAIAVHAAVLAAPGFNWIALGAAKSAAK >141 bp ATGGCTGAAAGAAGCTTGTCGGGCCTGACCGAGGAAGAGGCGATCGCGGTCCACGACCAG TTCAAGACCACCTTCTCCGCTTTCATCATCCTGGCCGCCGTCGCGCACGTGCTGGTTTGG GTCTGGAAGCCCTGGTTCTGA PF00556 LHC component light-harvesting complex (sensu Proteobacteria) component cell component intrinsic to membrane component integral to membrane component membrane component protein complex component organelle membrane component organelle inner membrane component light-harvesting complex function electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity function transporter activity function electron transporter activity process generation of precursor metabolites and energy process physiological process process metabolism process cellular metabolism process photosynthesis, light reaction BE0000382 Dihydroorotate dehydrogenase (quinone), mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dihydroorotate dehydrogenase (quinone), mitochondrial Nucleotide transport and metabolism DHODH 16q22 Mitochondrion; mitochondrial inner membrane 13-32 10.23 42868.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2867 GenAtlas DHODH GeneCards DHODH GenBank Gene Database M94065 GenBank Protein Database 555594 UniProtKB Q02127 UniProt Accession PYRD_HUMAN DHOdehase Dihydroorotate dehydrogenase, mitochondrial precursor Dihydroorotate oxidase EC 1.3.3.1 >Dihydroorotate dehydrogenase, mitochondrial precursor MAWRHLKKRAQDAVIILGGGGLLFASYLMATGDERFYAEHLMPTLQGLLDPESAHRLAVR FTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSV TPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVN LGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQER DGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSET GGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGASLVQLYTALTF WGPPVVGKVKRELEALLKEQGFGGVTDAIGADHRR >1191 bp AAATTACCGTGGAGACACCTGCAAAAGCGGGCCCAGGATGCTGTGATCATCCTGGGGGGA GGAGGACTTCTCTTCGCCTCCTACCTGATGGCCACGGGAGATGAGCGTTTCTATGCTGAA CACCTGATGCCGACTCTGCAGGGGCTGCTGGACCCGGAGTCAGCCCACAGACTGGCTGTT CGCTTCACCTCCCTGGGGCTCCTTCCACGGGCCAGATTTCAAGACTCTGACATGCTGGAA GTGAGAGTTCTGGGCCATAAATTCCGAAATCCAGTAGGAATTGCTGCAGGATTTGACAAG CATGGGGAAGCCGTGGACGGACTTTATAAGATGGGCTTTGGTTTTGTTGAGATAGGAAGT GTGACTCCAAAACCTCAGGAAGGAAACCCTAGACCCAGAGTCTTCCGCCTCCCTGAGGAC CAAGCTGTCATTAACAGGTATGGATTTAACAGTCACGGGCTTTCAGTGGTGGAACACAGG TTACGGGCCAGACAGCAGAAGCAGGCCAAGCTCACAGAAGATGGACTGCCTCTGGGGGTC AACTTGGGGAAGAACAAGACCTCAGTGGACGCCGCGGAGGACTACGCAGAAGGGGTGCGC GTACTGGGCCCCCTGGCCGACTACCTGGTGGTGAATGTGTCCAGCCCCAACACTGCCGGG CTGCGGAGCCTTCAGGGAAAGGCCGAGCTGCGCCGCCTGCTGACCAAGGTGCTGCAGGAG AGGGATGGCTTGCGGAGAGTGCACAGGCCGGCAGTCCTGGTGAAGATCGCTCCTGACCTC ACCAGCCAGGATAAGGAGGACATTGCCAGTGTGGTCAAAGAGTTGGGCATCGATGGGCTG ATTGTTACGAACACCACCGTGAGTCGCCCTGCGGGCCTCCAGGGTGCCCTGCGCTCTGAA ACAGGAGGGCTGAGTGGGAAGCCCCTCCGGGATTTATCAACTCAAACCATTCGGGAGATG TATGCACTCACCCAAGGCCGAGTTCCCATAATTGGGGTTGGTGGTGTGAGCAGCGGGCAG GACGCGCTGGAGAAGATCCGGGCAGGGGCCTCCCTGGTGCAGCTGTACACGGCCCTCACC TTCTGGGGGCCACCCGTTGTGGGCAAAGTCAAGCGGGAACTGGAGGCCCTTCTGAAAGAG CAGGGCTTTGGCGGAGTCACAGATGCCATTGGAGCAGATCATCGGAGGTGA PF01180 DHO_dh component membrane component cell function dihydroorotate oxidase activity function catalytic activity function oxidoreductase activity, acting on the CH-CH group of donors function dihydroorotate dehydrogenase activity function oxidoreductase activity function oxidoreductase activity, acting on the CH-CH group of donors, oxygen as acceptor process pyrimidine base metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process pyrimidine base biosynthesis process nucleotide metabolism process 'de novo' pyrimidine base biosynthesis process pyrimidine nucleotide metabolism process pyrimidine ribonucleoside monophosphate biosynthesis process pyrimidine nucleotide biosynthesis process UMP biosynthesis process physiological process process pyrimidine nucleoside monophosphate biosynthesis process nucleobase metabolism process metabolism process cellular metabolism "
drug:Udenafil	"Udenafil is a new phosphodiesterase type 5 (PDE5) inhibitor used to treat erectile dysfunction (ED). It has been approved in South Korea and will be marketed under the brand name Zydena. It is not yet approved for use in the U.S., E.U., or Canada."
drug:Udp-Alpha-D-Xylopyranose	"The decarboxylation product of UDPglucuronic acid, which is used for formation of the xylosides of seryl hydroxyl groups in mucoprotein synthesis. Also forms plant xylans. [PubChem]"
drug:Udp-Glucuronic Acid	"A nucleoside diphosphate sugar which serves as a source of glucuronic acid for polysaccharide biosynthesis. It may also be epimerized to UDP iduronic acid, which donates iduronic acid to polysaccharides. In animals, UDP glucuronic acid is used for formation of many glucosiduronides with various aglycones. [PubChem]"
drug:Ulapualide A	" experimental This compound belongs to the diterpenes. These are terpene compounds formed by four isoprene units. Diterpenes Organic Compounds Lipids Prenol Lipids Diterpenes Macrolides and Analogues Oxazoles Carboxylic Acid Esters Secondary Alcohols Tertiary Amines Ketones Ethers Enolates Polyamines Enamines Aldehydes macrolide oxazole azole tertiary amine carboxylic acid ester ketone secondary alcohol polyamine enamine carboxylic acid derivative enolate ether organonitrogen compound amine alcohol carbonyl group aldehyde logP 4.52 ALOGPS logS -4.8 ALOGPS Water Solubility 1.32e-02 g/l ALOGPS logP 5.08 ChemAxon IUPAC Name (1E,3R,4S,5R,9R,10R)-11-[(10S,16R,20R,21S,22R)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate ChemAxon Traditional IUPAC Name (1E,3R,4S,5R,9R,10R)-11-[(10S,16R,20R,21S,22R)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate ChemAxon Molecular Weight 883.0352 ChemAxon Monoisotopic Weight 882.462638218 ChemAxon SMILES CO[C@H](C[C@H]1OC(=O)C[C@H](O)CCCC(=O)C[C@H](C)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C\C[C@@H](OC)[C@@H]1C)=N2)[C@H](C)CCC(=O)[C@H](C)[C@@H](OC(C)=O)[C@H](C)\C=C\N(C)CO ChemAxon Molecular Formula C46H66N4O13 ChemAxon InChI InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18+/t27-,28-,29+,30+,31+,34-,39-,40-,41-,44+/m1/s1 ChemAxon InChIKey InChIKey=DIOFXPZEAVIPDB-OYYPEJFMSA-N ChemAxon Polar Surface Area (PSA) 226.99 ChemAxon Refractivity 251.67 ChemAxon Polarizability 95.57 ChemAxon Rotatable Bond Count 16 ChemAxon H Bond Acceptor Count 12 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.03 ChemAxon pKa (strongest basic) 4.36 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936559 PubChem Substance 46505993 ChemSpider 16744250 PDB ULA BE0002101 Actin, alpha skeletal muscle Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Actin, alpha skeletal muscle Cytoskeleton Actins are highly conserved proteins that are involved in various types of cell motility and are ubiquitously expressed in all eukaryotic cells ACTA1 1q42.13-q42.2 Cytoplasm None 5.05 42052.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:129 GenAtlas ACTA1 GeneCards ACTA1 GenBank Gene Database J00068 GenBank Protein Database 178029 UniProtKB P68133 UniProt Accession ACTS_HUMAN Alpha-actin-1 >Actin, alpha skeletal muscle MCDEDETTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYVGDEA QSKRGILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKANREK MTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVPIYEGYALPHAIMRL DLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKEKLCYVALDFENEMATAASSSSLEK SYELPDGQVITIGNERFRCPETLFQPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNV MSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWIT KQEYDEAGPSIVHRKCF >1134 bp ATGTGCGACGAAGACGAGACCACCGCCCTCGTGTGCGACAATGGCTCCGGCCTGGTGAAA GCCGGCTTCGCCGGGGATGACGCCCCTAGGGCCGTGTTCCCGTCCATCGTGGGCCGCCCC CGACACCAGGGCGTCATGGTCGGTATGGGTCAGAAAGATTCCTACGTGGGCGACGAGGCT CAGAGCAAGAGAGGTATCCTGACCCTGAAGTACCCTATCGAGCACGGCATCATCACCAAC TGGGATGACATGGAGAAGATCTGGCACCACACCTTCTACAACGAGCTTCGCGTGGCTCCC GAGGAGCACCCCACCCTGCTCACCGAAGCCCCCCTCAATCCCAAGGCCAACCGCGAGAAG ATGACCCAGATCATGTTTGAGACCTTCAACGTGCCCGCCATGTACGTGGCCATCCAGGCC GTGCTGTCCCTCTACGCCTCCGGCAGGACCACCGGCATCGTGCTGGACTCCGGCGACGGC GTCACCCACAACGTGCCCATTTATGAGGGCTACGCGCTGCCGCACGCCATCATGCGCCTG GACCTGGCGGGCCGCGATCTTACCGACTACCTGATGAAGATCCTCACTGAGCGTGGCTAC TCCTTCGTGACCACAGCTGAGCGCGAGATCGTGCGCGACATCAAGGAGAAGCTGTGCTAC GTGGCCCTGGACTTCGAGAACGAGATGGCGACGGCCGCCTCCTCCTCCTCCCTGGAAAAG AGCTACGAGCTGCCAGACGGGCAGGTCATCACCATCGGCAACGAGCGCTTCCGCTGCCCG GAGACGCTCTTCCAGCCCTCCTTCATCGGTATGGAGTCGGCGGGCATTCACGAGACCACC TACAACAGCATCATGAAGTGTGACATCGACATCAGGAAGGACCTGTATGCCAACAACGTC ATGTCGGGGGGCACCACGATGTACCCTGGGATCGCTGACCGCATGCAGAAAGAGATCACC GCGCTGGCACCCAGCACCATGAAGATCAAGATCATCGCCCCGCCGGAGCGCAAATACTCG GTGTGGATCGGCGGCTCCATCCTGGCCTCGCTGTCCACCTTCCAGCAGATGTGGATCACC AAGCAGGAGTACGACGAGGCCGGCCCTTCCATCGTCCACCGCAAATGCTTCTAG PF00022 Actin component intracellular non-membrane-bound organelle component cytoskeleton component actin cytoskeleton component actin filament component organelle component non-membrane-bound organelle function motor activity function structural constituent of cytoskeleton function binding function protein binding function structural molecule activity "
drug:Ularitide	"Ularitide is a synthetic form of urodilatin, a naturally occurring human natriuretic peptide that is involved in regulating blood pressure and the excretion of water and sodium from the kidneys. Urodilatin is produced in the kidney and excreted into the urine, and thus exists in low levels naturally in the systemic blood circulation. When injected into the blood, ularitide appears to cause diuresis (urine output) and natriuresis (sodium excretion), as well as vasodilation. Ularitide is currently in Phase 2 development as a potential treatment for patients with acute decompensated heart failure (ADHF)."
drug:Undecanal	" experimental Dieter Reinehr, Josef Pfeifer, "Substituted 11-amino-undeca-4,8-dienal and 11-amino-undecanal derivatives and processes for their preparation." U.S. Patent US4277621, issued February, 1963. This compound belongs to the polyamines. These are compounds containing more than one amine group. Polyamines Organic Compounds Organonitrogen Compounds Amines Polyamines Enolates Alpha-hydrogen Aldehydes aldehyde logP 4.98 ALOGPS logS -4.9 ALOGPS Water Solubility 2.01e-03 g/l ALOGPS logP 3.88 ChemAxon IUPAC Name undecanal ChemAxon Traditional IUPAC Name undecanal ChemAxon Molecular Weight 170.2918 ChemAxon Monoisotopic Weight 170.167065326 ChemAxon SMILES CCCCCCCCCCC=O ChemAxon Molecular Formula C11H22O ChemAxon InChI InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3 ChemAxon InChIKey InChIKey=KMPQYAYAQWNLME-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 17.07 ChemAxon Refractivity 53.15 ChemAxon Polarizability 22.77 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 15.56 ChemAxon pKa (strongest basic) -6.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 8186 PubChem Substance 46505996 PDB UNA "
drug:Undecyl-Beta-D-Maltopyranoside	" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides Dihexoses O-glycosyl Compounds Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol logP 1.02 ALOGPS logS -2.1 ALOGPS Water Solubility 3.84e+00 g/l ALOGPS logP 0.38 ChemAxon IUPAC Name (2R,3S,4R,5R,6S)-2-{[(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(undecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2R,3S,4R,5R,6S)-2-{[(2S,3S,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(undecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon Molecular Weight 496.5889 ChemAxon Monoisotopic Weight 496.28836225 ChemAxon SMILES CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C23H44O11 ChemAxon InChI InChI=1S/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21+,22-,23+/m0/s1 ChemAxon InChIKey InChIKey=UYEMNFYVTFDKRG-LGCFCJMNSA-N ChemAxon Polar Surface Area (PSA) 178.53 ChemAxon Refractivity 119.17 ChemAxon Polarizability 55.04 ChemAxon Rotatable Bond Count 15 ChemAxon H Bond Acceptor Count 11 ChemAxon H Bond Donor Count 7 ChemAxon pKa (strongest acidic) 11.94 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936455 PubChem Substance 46508014 ChemSpider 4252753 PDB UMQ BE0001440 V-type sodium ATPase subunit K Enterococcus hirae (strain ATCC 9790 / DSM 20160 / JCM 8729 / LMG 6399 / NBRC 3181 / NCIMB 6459 / NCDO 1258) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown V-type sodium ATPase subunit K Energy production and conversion Involved in ATP-driven sodium extrusion ntpK Cell membrane; multi-pass membrane protein (Potential) 11-31 60-80 89-109 132-152 7.53 16037.0 Enterococcus hirae (strain ATCC 9790 / DSM 20160 / JCM 8729 / LMG 6399 / NBRC 3181 / NCIMB 6459 / NCDO 1258) GenBank Gene Database D16334 GenBank Protein Database 416405 UniProtKB P43457 UniProt Accession NTPK_ENTHA EC 3.6.3.14 Na(+)- translocating ATPase subunit K Sodium ATPase proteolipid component >V-type sodium ATP synthase subunit K MMDYLITQNGGMVFAVLAMATATIFSGIGSAKGVGMTGEAAAALTTSQPEKFGQALILQL LPGTQGLYGFVIAFLIFINLGSDMSVVQGLNFLGASLPIAFTGLFSGIAQGKVAAAGIQI LAKKPEHATKGIIFAAMVETYAILGFVISFLLVLNA >471 bp ATGATGGATTATTTGATTACTCAAAATGGTGGAATGGTATTTGCAGTATTAGCGATGGCA ACAGCAACGATTTTTTCAGGAATCGGGTCTGCTAAAGGCGTTGGAATGACTGGGGAAGCG GCAGCAGCATTGACGACCAGTCAACCAGAAAAATTCGGACAAGCGTTAATTTTACAATTA CTTCCAGGTACCCAAGGATTATACGGCTTCGTTATCGCCTTCTTGATTTTTATCAACTTA GGCAGCGATATGTCTGTCGTTCAAGGATTGAACTTCTTAGGAGCTTCCTTACCGATTGCC TTTACTGGTTTATTCTCAGGGATCGCTCAAGGGAAGGTTGCAGCTGCTGGTATTCAAATT CTAGCGAAAAAACCTGAGCATGCAACGAAAGGGATCATTTTTGCTGCGATGGTTGAAACA TATGCCATCTTAGGTTTCGTTATTTCTTTCTTACTGGTCTTAAATGCGTAA PF00137 ATP-synt_C component cell component intrinsic to membrane component integral to membrane component membrane component proton-transporting two-sector ATPase complex function transporter activity function hydrogen-transporting ATPase activity, rotational mechanism function hydrogen-transporting ATP synthase activity, rotational mechanism function ion transporter activity function cation transporter activity function monovalent inorganic cation transporter activity function hydrogen ion transporter activity process cofactor metabolism process cellular metabolism process coenzyme metabolism process ATP synthesis coupled proton transport process group transfer coenzyme metabolism process nucleoside phosphate metabolism process ATP biosynthesis process physiological process process metabolism "
drug:Undecyl-Phosphinic Acid Butyl Ester	" experimental This compound belongs to the polyamines. These are compounds containing more than one amine group. Polyamines Organic Compounds Organonitrogen Compounds Amines Polyamines logP 6.08 ALOGPS logS -6.2 ALOGPS Water Solubility 1.83e-04 g/l ALOGPS logP 4.79 ChemAxon IUPAC Name butyl undecylphosphinate ChemAxon Traditional IUPAC Name butyl undecylphosphinate ChemAxon Molecular Weight 276.3951 ChemAxon Monoisotopic Weight 276.221816812 ChemAxon SMILES [H][P@@](=O)(CCCCCCCCCCC)OCCCC ChemAxon Molecular Formula C15H33O2P ChemAxon InChI InChI=1S/C15H33O2P/c1-3-5-7-8-9-10-11-12-13-15-18(16)17-14-6-4-2/h18H,3-15H2,1-2H3 ChemAxon InChIKey InChIKey=QCBLJDSWVGAXQB-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 26.3 ChemAxon Refractivity 80.31 ChemAxon Polarizability 35.02 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -6.6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46936391 PubChem Substance 46509140 ChemSpider 16743884 PDB C11 BE0003620 Gastric triacylglycerol lipase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gastric triacylglycerol lipase Involved in lipid binding Triacylglycerol + H(2)O = diacylglycerol + a carboxylate LIPF 10q23.31 Secreted None 7.37 45237.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:6622 GeneCards LIPF GenBank Gene Database X05997 GenBank Protein Database 758063 UniProtKB P07098 UniProt Accession LIPG_HUMAN Gastric lipase GL >Gastric triacylglycerol lipase MWLLLTMASLISVLGTTHGLFGKLHPGSPEVTMNISQMITYWGYPNEEYEVVTEDGYILE VNRIPYGKKNSGNTGQRPVVFLQHGLLASATNWISNLPNNSLAFILADAGYDVWLGNSRG NTWARRNLYYSPDSVEFWAFSFDEMAKYDLPATIDFIVKKTGQKQLHYVGHSQGTTIGFI AFSTNPSLAKRIKTFYALAPVATVKYTKSLINKLRFVPQSLFKFIFGDKIFYPHNFFDQF LATEVCSREMLNLLCSNALFIICGFDSKNFNTSRLDVYLSHNPAGTSVQNMFHWTQAVKS GKFQAYDWGSPVQNRMHYDQSQPPYYNVTAMNVPIAVWNGGKDLLADPQDVGLLLPKLPN LIYHKEIPFYNHLDFIWAMDAPQEVYNDIVSMISEDKK >1197 bp ATGTGGCTGCTTTTAACAATGGCAAGTTTGATATCTGTACTGGGGACTACACATGGTTTG TTTGGAAAATTACATCCTGGAAGCCCTGAAGTGACTATGAACATTAGTCAGATGATTACT TATTGGGGATACCCAAATGAAGAATATGAAGTTGTGACTGAAGATGGTTATATTCTTGAA GTCAATAGAATTCCTTATGGGAAGAAAAATTCAGGGAATACAGGCCAGAGACCTGTTGTG TTTTTGCAGCATGGTTTGCTTGCATCAGCCACAAACTGGATTTCCAACCTGCCGAACAAC AGCCTTGCCTTCATTCTGGCAGATGCTGGTTATGATGTGTGGCTGGGCAACAGCAGAGGA AACACCTGGGCCAGAAGAAACTTGTACTATTCACCAGATTCAGTTGAATTCTGGGCTTTC AGCTTTGATGAAATGGCTAAATATGACCTTCCAGCCACAATCGACTTCATTGTAAAGAAA ACTGGACAGAAGCAGCTACACTATGTTGGCCATTCCCAGGGCACCACCATTGGTTTTATT GCCTTTTCCACCAATCCCAGCCTGGCTAAAAGAATCAAAACCTTCTATGCTCTAGCTCCT GTTGCCACTGTGAAGTATACAAAAAGCCTTATAAACAAACTTAGATTTGTTCCTCAATCC CTCTTCAAGTTTATATTTGGTGACAAAATATTCTACCCACACAACTTCTTTGATCAATTT CTTGCTACTGAAGTGTGCTCCCGTGAGATGCTGAATCTCCTTTGCAGCAATGCCTTATTT ATAATTTGTGGATTTGACAGTAAGAACTTTAACACGAGTCGCTTGGATGTGTATCTATCA CATAATCCAGCAGGAACTTCTGTTCAAAACATGTTCCATTGGACCCAGGCTGTTAAGTCT GGGAAATTCCAAGCTTATGACTGGGGAAGCCCAGTTCAGAATAGGATGCACTATGATCAG TCCCAACCTCCCTACTACAATGTGACAGCCATGAATGTACCAATTGCAGTGTGGAACGGT GGCAAGGACCTGTTGGCTGACCCCCAAGATGTTGGCCTTTTGCTTCCAAAACTCCCCAAT CTTATTTACCACAAGGAGATTCCTTTTTACAATCACTTGGACTTTATCTGGGCAATGGAT GCCCCTCAAGAAGTTTACAATGACATTGTTTCTATGATATCAGAAGATAAAAAGTAG PF00561 Abhydrolase_1 PF04083 Abhydro_lipase function catalytic activity function hydrolase activity function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity process metabolism process primary metabolism process lipid metabolism process physiological process "
drug:Uracil	" 66-22-8 experimental Kurt Klemm, Wolfgang Schoetensack, Wolfgang Prusse, "Aryl-substituted piperazinyl-alkylamino-uracils, -uracil ethers and -uracil thioethers and method for their production." U.S. Patent US3957786, issued September, 1951. This compound belongs to the pyrimidones. These are compounds whose pyrimidine ring bears a ketone. Pyrimidones Organic Compounds Heterocyclic Compounds Diazines Pyrimidines and Pyrimidine Derivatives Hydropyrimidines Polyamines hydropyrimidine polyamine organonitrogen compound logP -1.2 ALOGPS logS -0.63 ALOGPS Water Solubility 2.65e+01 g/l ALOGPS logP -0.86 ChemAxon IUPAC Name 1,2,3,4-tetrahydropyrimidine-2,4-dione ChemAxon Traditional IUPAC Name uracil ChemAxon Molecular Weight 112.0868 ChemAxon Monoisotopic Weight 112.027277382 ChemAxon SMILES O=C1NC=CC(=O)N1 ChemAxon Molecular Formula C4H4N2O2 ChemAxon InChI InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ChemAxon InChIKey InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 58.2 ChemAxon Refractivity 25.97 ChemAxon Polarizability 9.37 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.77 ChemAxon pKa (strongest basic) -5.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Water Solubility 3600 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) Melting Point 338 °C PhysProp logP -1.07 HANSCH,C ET AL. (1995) logS -1.48 ADME Research, USCD caco2 Permeability -5.37 ADME Research, USCD pKa 9.45 MERCK INDEX (1996) ChEBI 17568 PubChem Compound 1174 PubChem Substance 46504697 KEGG Compound C00106 KEGG Drug D00027 PDB URA SMP00219 UMP Synthase Deiciency (Orotic Aciduria) DB00130 L-Glutamine DB01373 Calcium DB01592 Iron DB01593 Zinc DB02431 Cytidine-5'-Triphosphate DB02745 Uridine DB02957 Orotidine-5'-Monophosphate DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil DB03435 Uridine-5'-Diphosphate DB03685 Uridine-5'-Monophosphate DB04485 Deoxythymidine P27708 Q02127 A8K5J1 Q8WVQ1 Q5EBM0 O75414 Q9UIJ7 Q9BY32 P17812 P49902 Q9Y2T3 O95045 Q12882 Q14117 Q9UBR1 P31350 Q7LG56 Q9NWZ5 P32320 P19971 P32321 P04183 P04818 P33316 SMP00007 Beta-Alanine Metabolism DB00117 L-Histidine DB00128 L-Aspartic Acid DB00142 L-Glutamic Acid DB01373 Calcium DB01593 Zinc DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil Q96KN2 Q99259 Q9UBR1 Q14117 Q12882 P80404 Q02252 P05091 Q16853 SMP00172 Beta Ureidopropionase Deficiency DB00130 L-Glutamine DB01373 Calcium DB01592 Iron DB01593 Zinc DB02431 Cytidine-5'-Triphosphate DB02745 Uridine DB02957 Orotidine-5'-Monophosphate DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil DB03435 Uridine-5'-Diphosphate DB03685 Uridine-5'-Monophosphate DB04485 Deoxythymidine P27708 Q02127 A8K5J1 Q8WVQ1 Q5EBM0 O75414 Q9UIJ7 Q9BY32 P17812 P49902 Q9Y2T3 O95045 Q12882 Q14117 Q9UBR1 P31350 Q7LG56 Q9NWZ5 P32320 P19971 P32321 P04183 P04818 P33316 SMP00493 Carnosinuria, carnosinemia DB00117 L-Histidine DB00128 L-Aspartic Acid DB00142 L-Glutamic Acid DB01373 Calcium DB01593 Zinc DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil Q96KN2 Q99259 Q9UBR1 Q14117 Q12882 P80404 Q02252 P05091 Q16853 SMP00178 Dihydropyrimidinase Deficiency DB00130 L-Glutamine DB01373 Calcium DB01592 Iron DB01593 Zinc DB02431 Cytidine-5'-Triphosphate DB02745 Uridine DB02957 Orotidine-5'-Monophosphate DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil DB03435 Uridine-5'-Diphosphate DB03685 Uridine-5'-Monophosphate DB04485 Deoxythymidine P27708 Q02127 A8K5J1 Q8WVQ1 Q5EBM0 O75414 Q9UIJ7 Q9BY32 P17812 P49902 Q9Y2T3 O95045 Q12882 Q14117 Q9UBR1 P31350 Q7LG56 Q9NWZ5 P32320 P19971 P32321 P04183 P04818 P33316 SMP00492 Ureidopropionase deficiency DB00117 L-Histidine DB00128 L-Aspartic Acid DB00142 L-Glutamic Acid DB01373 Calcium DB01593 Zinc DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil Q96KN2 Q99259 Q9UBR1 Q14117 Q12882 P80404 Q02252 P05091 Q16853 SMP00351 GABA-Transaminase Deficiency DB00117 L-Histidine DB00128 L-Aspartic Acid DB00142 L-Glutamic Acid DB01373 Calcium DB01593 Zinc DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil Q96KN2 Q99259 Q9UBR1 Q14117 Q12882 P80404 Q02252 P05091 Q16853 SMP00202 MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy) DB00130 L-Glutamine DB01373 Calcium DB01592 Iron DB01593 Zinc DB02431 Cytidine-5'-Triphosphate DB02745 Uridine DB02957 Orotidine-5'-Monophosphate DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil DB03435 Uridine-5'-Diphosphate DB03685 Uridine-5'-Monophosphate DB04485 Deoxythymidine P27708 Q02127 A8K5J1 Q8WVQ1 Q5EBM0 O75414 Q9UIJ7 Q9BY32 P17812 P49902 Q9Y2T3 O95045 Q12882 Q14117 Q9UBR1 P31350 Q7LG56 Q9NWZ5 P32320 P19971 P32321 P04183 P04818 P33316 SMP00046 Pyrimidine Metabolism DB00130 L-Glutamine DB01373 Calcium DB01592 Iron DB01593 Zinc DB02431 Cytidine-5'-Triphosphate DB02745 Uridine DB02957 Orotidine-5'-Monophosphate DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil DB03435 Uridine-5'-Diphosphate DB03685 Uridine-5'-Monophosphate DB04485 Deoxythymidine P27708 Q02127 A8K5J1 Q8WVQ1 Q5EBM0 O75414 Q9UIJ7 Q9BY32 P17812 P49902 Q9Y2T3 O95045 Q12882 Q14117 Q9UBR1 P31350 Q7LG56 Q9NWZ5 P32320 P19971 P32321 P04183 P04818 P33316 BE0002034 Ribosomal small subunit pseudouridine synthase A Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Ribosomal small subunit pseudouridine synthase A Translation, ribosomal structure and biogenesis Responsible for synthesis of pseudouridine from uracil- 516 in 16S ribosomal RNA rsuA Cytoplasmic None 6.12 25866.0 Escherichia coli (strain K12) GenBank Gene Database U00008 UniProtKB P0AA43 UniProt Accession RSUA_ECOLI 16S pseudouridine 516 synthase 16S pseudouridylate 516 synthase EC 5.4.99.- rRNA pseudouridylate synthase A rRNA- uridine isomerase A >Ribosomal small subunit pseudouridine synthase A MRLDKFIAQQLGVSRAIAGREIRGNRVTVDGEIVRNAAFKLLPEHDVAYDGNPLAQQHGP RYFMLNKPQGYVCSTDDPDHPTVLYFLDEPVAWKLHAAGRLDIDTTGLVLMTDDGQWSHR ITSPRHHCEKTYLVTLESPVADDTAEQFAKGVQLHNEKDLTKPAVLEVITPTQVRLTISE GRYHQVKRMFAAVGNHVVELHRERIGGITLDADLAPGEYRPLTEEEIASVV PF01479 S4 PF00849 PseudoU_synth_2 function catalytic activity function intramolecular transferase activity function pseudouridylate synthase activity function pseudouridine synthase activity function lyase activity function nucleic acid binding function RNA binding function isomerase activity function binding function carbon-oxygen lyase activity function hydro-lyase activity process metabolism process cellular metabolism process RNA processing process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process RNA metabolism process physiological process BE0001918 Uracil-DNA glycosylase HHV-1 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Uracil-DNA glycosylase Coenzyme transport and metabolism Excises uracil residues from the DNA which can arise as a result of misincorporation of dUMP residues by DNA polymerase or due to deamination of cytosine UL2 Cytoplasmic None 9.61 36329.0 HHV-1 GenBank Gene Database X14112 GenBank Protein Database 59502 UniProtKB P10186 UniProt Accession UNG_HHV11 EC 3.2.2.- UDG >Uracil-DNA glycosylase MKRACSRSPSPRRRPSSPRRTPPRDGTPPQKADADDPTPGASNDASTETRPGSGGEPAAC RSSGPAALLAALEAGPAGVTFSSSAPPDPPMDLTNGGVSPAATSAPLDWTTFRRVFLIDD AWRPLMEPELANPLTAHLLAEYNRRCQTEEVLPPREDVFSWTRYCTPDEVRVVIIGQDPY HHPGQAHGLAFSVRANVPPPPSLRNVLAAVKNCYPEARMSGHGCLEKWARDGVLLLNTTL TVKRGAAASHSRIGWDRFVGGVIRRLAARRPGLVFMLWGTHAQNAIRPDPRVHCVLKFSH PSPLSKVPFGTCQHFLVANRYLETRSISPIDWSV >1005 bp ATGAAGCGGGCCTGCAGCCGAAGCCCCTCACCACGCCGCCGCCCATCATCGCCACGTCGG ACCCCACCCCGCGACGGGACGCCGCCACAAAAAGCAGACGCCGACGACCCCACTCCCGGC GCCTCTAACGATGCCTCGACGGAAACCCGTCCGGGTTCGGGGGGCGAACCGGCCGCCTGT CGCTCGTCAGGGCCGGCGGCGCTCCTCGCCGCCCTAGAGGCTGGTCCCGCTGGTGTGACG TTTTCCTCGTCCGCGCCCCCCGACCCTCCCATGGATTTAACAAACGGGGGGGTGTCGCCT GCGGCGACCTCGGCGCCTCTGGACTGGACCACGTTTCGGCGTGTGTTTCTGATCGACGAC GCGTGGCGGCCCCTGATGGAGCCTGAGCTGGCGAACCCCTTAACCGCCCACCTCCTGGCC GAATATAATCGTCGGTGCCAGACCGAAGAGGTGCTGCCGCCGCGGGAGGATGTGTTTTCG TGGACTCGTTATTGCACCCCCGACGAGGTGCGCGTGGTTATCATCGGCCAGGACCCATAT CACCACCCCGGCCAGGCGCACGGACTTGCGTTTAGCGTGCGCGCGAACGTGCCGCCTCCC CCGAGTCTTCGGAATGTCTTGGCGGCCGTCAAGAACTGTTATCCCGAGGCACGGATGAGC GGCCACGGTTGCCTGGAAAAGTGGGCGCGGGACGGCGTCCTGTTACTAAACACGACCCTG ACCGTCAAGCGCGGGGCGGCGGCGTCCCACTCTAGAATCGGTTGGGACCGTTTCGTGGGC GGAGTTATCCGCCGGTTGGCCGCGCGCCGCCCCGGCCTGGTGTTTATGCTCTGGGGCACA CACGCCCAGAATGCCATCAGGCCGGACCCTCGGGTCCATTGCGTCCTCAAGTTTTCGCAC CCGTCGCCCCTCTCCAAGGTTCCGTTCGGAACCTGCCAGCATTTCCTCGTGGCGAACCGA TACCTCGAGACCCGGTCGATTTCACCCATCGACTGGTCGGTTTGA PF03167 UDG function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing N-glycosyl compounds function DNA N-glycosylase activity function uracil DNA N-glycosylase activity function catalytic activity process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA metabolism process DNA repair process physiological process BE0001925 Uracil-DNA glycosylase Escherichia coli O157:H7 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Uracil-DNA glycosylase Replication, recombination and repair Excises uracil residues from the DNA which can arise as a result of misincorporation of dUMP residues by DNA polymerase or due to deamination of cytosine ung Cytoplasm None 7.06 25662.0 Escherichia coli O157:H7 GenBank Gene Database AE005174 GenBank Protein Database 12517001 UniProtKB Q8X444 UniProt Accession UNG_ECO57 EC 3.2.2.- UDG >Uracil-DNA glycosylase MANELTWHDVLAEEKQQPYFLNTLQTVASERQSGVTIYPPQKDVFNAFRFTELGDVKVVI LGQDPYHGPGQAHGLAFSVRPGIATPPSLLNMYKELENTIPGFTRPNHGYLESWARQGVL LLNTVLTVRAGQAHSHASLGWETFTDKVISLINQHREGVVFLLWGSHAQKKGAIIDKQRH HVLKAPHPSPLSAHRGFFGCNHFVLANQWLEQHGETPIDWMPVLPAESE >690 bp ATGGCTAACGAATTAACCTGGCATGACGTGCTGGCTGAAGAGAAGCAGCAACCCTATTTT CTTAATACCCTTCAGACCGTCGCCAGCGAGCGGCAGTCCGGCGTCACTATCTATCCACCA CAAAAAGATGTCTTTAACGCGTTCCGCTTTACCGAGTTGGGTGACGTTAAAGTGGTGATT CTCGGCCAGGATCCTTATCACGGACCGGGACAGGCGCATGGGCTGGCATTTTCCGTTCGC CCCGGAATCGCCACTCCTCCGTCACTGCTGAATATGTATAAAGAGCTGGAAAATACTATT CCGGGCTTCACCCGCCCTAATCATGGTTATCTTGAAAGCTGGGCGCGTCAGGGCGTTCTG CTACTCAATACTGTGTTGACGGTACGCGCAGGTCAGGCGCATTCCCACGCCAGCCTCGGC TGGGAAACCTTCACCGATAAAGTGATCAGCCTGATTAACCAGCATCGCGAAGGCGTGGTG TTTTTGTTGTGGGGATCGCATGCGCAAAAGAAAGGGGCGATTATAGATAAGCAACGCCAT CATGTACTGAAAGCACCGCATCCGTCGCCGCTTTCGGCTCATCGTGGATTCTTTGGCTGC AACCATTTTGTGCTGGCAAATCAGTGGCTGGAACAACATGGCGAGACGCCGATTGACTGG ATGCCAGTATTACCGGCAGAGAGTGAGTAA PF03167 UDG function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing N-glycosyl compounds function DNA N-glycosylase activity function uracil DNA N-glycosylase activity function catalytic activity function hydrolase activity process DNA metabolism process DNA repair process physiological process process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism BE0000960 Dihydropyrimidine dehydrogenase [NADP(+)] Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dihydropyrimidine dehydrogenase [NADP(+)] Amino acid transport and metabolism Involved in pyrimidine base degradation. Catalyzes the reduction of uracil and thymine. Also involved the degradation of the chemotherapeutic drug 5-fluorouracil DPYD 1p22 Cytoplasm None 7.05 111375.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3012 GenAtlas DPYD GeneCards DPYD GenBank Gene Database U09178 GenBank Protein Database 558305 UniProtKB Q12882 UniProt Accession DPYD_HUMAN DHPDHase Dihydropyrimidine dehydrogenase precursor Dihydrothymine dehydrogenase Dihydrouracil dehydrogenase DPD EC 1.3.1.2 >Dihydropyrimidine dehydrogenase [NADP+] precursor MAPVLSKDSADIESILALNPRTQTHATLCSTSAKKLDKKHWKRNPDKNCFNCEKLENNFD DIKHTTLGERGALREAMRCLKCADAPCQKSCPTNLDIKSFITSIANKNYYGAAKMIFSDN PLGLTCGMVCPTSDLCVGGCNLYATEEGPINIGGLQQFATEVFKAMSIPQIRNPSLPPPE KMSEAYSAKIALFGAGPASISCASFLARLGYSDITIFEKQEYVGGLSTSEIPQFRLPYDV VNFEIELMKDLGVKIICGKSLSVNEMTLSTLKEKGYKAAFIGIGLPEPNKDAIFQGLTQD QGFYTSKDFLPLVAKGSKAGMCACHSPLPSIRGVVIVLGAGDTAFDCATSALRCGARRVF IVFRKGFVNIRAVPEEMELAKEEKCEFLPFLSPRKVIVKGGRIVAMQFVRTEQDETGKWN EDEDQMVHLKADVVISAFGSVLSDPKVKEALSPIKFNRWGLPEVDPETMQTSEAWVFAGG DVVGLANTTVESVNDGKQASWYIHKYVQSQYGASVSAKPELPLFYTPIDLVDISVEMAGL KFINPFGLASATPATSTSMIRRAFEAGWGFALTKTFSLDKDIVTNVSPRIIRGTTSGPMY GPGQSSFLNIELISEKTAAYWCQSVTELKADFPDNIVIASIMCSYNKNDWTELAKKSEDS GADALELNLSCPHGMGERGMGLACGQDPELVRNICRWVRQAVQIPFFAKLTPNVTDIVSI ARAAKEGGANGVTATNTVSGLMGLKSDGTPWPAVGIAKRTTYGGVSGTAIRPIALRAVTS IARALPGFPILATGGIDSAESGLQFLHSGASVLQVCSAIQNQDFTVIEDYCTGLKALLYL KSIEELQDWDGQSPATVSHQKGKPVPRIAELMDKKLPSFGPYLEQRKKIIAENKIRLKEQ NVAFSPLKRSCFIPKRPIPTIKDVIGKALQYLGTFGELSNVEQVVAMIDEEMCINCGKCY MTCNDSGYQAIQFDPETHLPTITDTCTGCTLCLSVCPIVDCIKMVSRTTPYEPKRGVPLS VNPVC >3078 bp ATGGCCCCTGTGCTCAGTAAGGACTCGGCGGACATCGAGAGTATCCTGGCTTTAAATCCT CGAACACAAACTCATGCAACTCTGTGTTCCACTTCGGCCAAGAAATTAGACAAGAAACAT TGGAAAAGAAATCCTGATAAGAACTGCTTTAATTGTGAGAAGCTGGAGAATAATTTTGAT GACATCAAGCACACGACTCTTGGTGAGCGAGGAGCTCTCCGAGAAGCAATGAGATGCCTG AAATGTGCAGATGCCCCGTGTCAGAAGAGCTGTCCAACTAATCTTGATATTAAATCATTC ATCACAAGTATTGCAAACAAGAACTATTATGGAGCTGCTAAGATGATATTTTCTGACAAC CCACTTGGTCTGACTTGTGGAATGGTATGTCCAACCTCTGATCTATGTGTAGGTGGATGC AATTTATATGCCACTGAAGAGGGACCCATTAATATTGGTGGATTGCAGCAATTTGCTACT GAGGTATTCAAAGCAATGAGTATCCCACAGATCAGAAATCCTTCGCTGCCTCCCCCAGAA AAAATGTCTGAAGCCTATTCTGCAAAGATTGCTCTTTTTGGTGCTGGGCCTGCAAGTATA AGTTGTGCTTCCTTTTTGGCTCGATTGGGGTACTCTGACATCACTATATTTGAAAAACAA GAATATGTTGGTGGTTTAAGTACTTCTGAAATTCCTCAGTTCCGGCTGCCGTATGATGTA GTGAATTTTGAGATTGAGCTAATGAAGGACCTTGGTGTAAAGATAATTTGCGGTAAAAGC CTTTCAGTGAATGAAATGACTCTTAGCACTTTGAAAGAAAAAGGCTACAAAGCTGCTTTC ATTGGAATAGGTTTGCCAGAACCCAATAAAGATGCCATCTTCCAAGGCCTGACGCAGGAC CAGGGGTTTTATACATCCAAAGACTTTTTGCCACTTGTAGCCAAAGGCAGTAAAGCAGGA ATGTGCGCCTGTCACTCTCCATTGCCATCGATACGGGGAGTCGTGATTGTACTTGGAGCT GGAGACACTGCCTTCGACTGTGCAACATCTGCTCTACGTTGTGGAGCTCGCCGAGTGTTC ATCGTCTTCAGAAAAGGCTTTGTTAATATAAGAGCTGTCCCTGAGGAGATGGAGCTTGCT AAGGAAGAAAAGTGTGAATTTCTGCCATTCCTGTCCCCACGGAAGGTTATAGTAAAAGGT GGGAGAATTGTTGCTATGCAGTTTGTTCGGACAGAGCAAGATGAAACTGGAAAATGGAAT GAAGATGAAGATCAGATGGTCCATCTGAAAGCCGATGTGGTCATCAGTGCCTTTGGTTCA GTTCTGAGTGATCCTAAAGTAAAAGAAGCCTTGAGCCCTATAAAATTTAACAGATGGGGT CTCCCAGAAGTAGATCCAGAAACTATGCAAACTAGTGAAGCATGGGTATTTGCAGGTGGT GATGTCGTTGGTTTGGCTAACACTACAGTGGAATCGGTGAATGATGGAAAGCAAGCTTCT TGGTACATTCACAAATACGTACAGTCACAATATGGAGCTTCCGTTTCTGCCAAGCCTGAA CTACCCCTCTTTTACACTCCTATTGATCTGGTGGACATTAGTGTAGAAATGGCCGGATTG AAGTTTATAAATCCTTTTGGTCTTGCTAGCGCAACTCCAGCCACCAGCACATCAATGATT CGAAGAGCTTTTGAAGCTGGATGGGGTTTTGCCCTCACCAAAACTTTCTCTCTTGATAAG GACATTGTGACAAATGTTTCCCCCAGAATCATCCGGGGAACCACCTCTGGCCCCATGTAT GGCCCTGGACAAAGCTCCTTTCTGAATATTGAGCTCATCAGTGAGAAAACGGCTGCATAT TGGTGTCAAAGTGTCACTGAACTAAAGGCTGACTTCCCAGACAACATTGTGATTGCTAGC ATTATGTGCAGTTACAATAAAAATGACTGGACGGAACTTGCCAAGAAGTCTGAGGATTCT GGAGCAGATGCCCTGGAGTTAAATTTATCATGTCCACATGGCATGGGAGAAAGAGGAATG GGCCTGGCCTGTGGGCAGGATCCAGAGCTGGTGCGGAACATCTGCCGCTGGGTTAGGCAA GCTGTTCAGATTCCTTTTTTTGCCAAGCTGACCCCAAATGTCACTGATATTGTGAGCATC GCAAGAGCTGCAAAGGAAGGTGGTGCCAATGGCGTTACAGCCACCAACACTGTCTCAGGT CTGATGGGATTAAAATCTGATGGCACACCTTGGCCAGCAGTGGGGATTGCAAAGCGAACT ACATATGGAGGAGTGTCTGGGACAGCAATCAGACCTATTGCTTTGAGAGCTGTGACCTCC ATTGCTCGTGCTCTGCCTGGATTTCCCATTTTGGCTACTGGTGGAATTGACTCTGCTGAA AGTGGTCTTCAGTTTCTCCATAGTGGTGCTTCCGTCCTCCAGGTATGCAGTGCCATTCAG AATCAGGATTTCACTGTGATCGAAGACTACTGCACTGGCCTCAAAGCCCTGCTTTATCTG AAAAGCATTGAAGAACTACAAGACTGGGATGGACAGAGTCCAGCTACTGTGAGTCACCAG AAAGGGAAACCAGTTCCACGTATAGCTGAACTCATGGACAAGAAACTGCCAAGTTTTGGA CCTTATCTGGAACAGCGCAAGAAAATCATAGCAGAAAACAAGATTAGACTGAAAGAACAA AATGTAGCTTTTTCACCACTTAAGAGAAGCTGTTTTATCCCCAAAAGGCCTATTCCTACC ATCAAGGATGTAATAGGAAAAGCACTGCAGTACCTTGGAACATTTGGTGAATTGAGCAAC GTAGAGCAAGTTGTGGCTATGATTGATGAAGAAATGTGTATCAACTGTGGTAAATGCTAC ATGACCTGTAATGATTCTGGCTACCAGGCTATACAGTTTGATCCAGAAACCCACCTGCCC ACCATAACCGACACTTGTACAGGCTGTACTCTGTGTCTCAGTGTTTGCCCTATTGTCGAC TGCATCAAAATGGTTTCCAGGACAACACCTTATGAACCAAAGAGAGGCGTACCCTTATCT GTGAATCCGGTGTGTTAA PF00037 Fer4 PF07992 Pyr_redox_2 PF01180 DHO_dh component cell component intracellular component cytoplasm component membrane function oxidoreductase activity, acting on the CH-CH group of donors, oxygen as acceptor function catalytic activity function dihydroorotate oxidase activity function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function oxidoreductase activity, acting on the CH-CH group of donors function transporter activity function disulfide oxidoreductase activity function binding function electron transporter activity function dihydroorotate dehydrogenase activity process generation of precursor metabolites and energy process electron transport process metabolism process pyrimidine base metabolism process cellular metabolism process pyrimidine base biosynthesis process 'de novo' pyrimidine base biosynthesis process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleobase metabolism process physiological process BE0004582 Uridine-cytidine kinase-like 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Uridine-cytidine kinase-like 1 UCKL1 Human UniProtKB Q9NWZ5 UniProt Accession UCKL1_HUMAN BE0003080 Uracil-DNA glycosylase Thermus thermophilus unknown Uracil-DNA glycosylase Replication, recombination and repair udg None 9.25 22966.0 Thermus thermophilus GenBank Gene Database AB109239 UniProtKB Q7WYV4 UniProt Accession Q7WYV4_THETH >Uracil-DNA glycosylase MTLELLQAQAQNCTACRLMEGRTRVVFGEGNPDAKLMIVGEGPGEEEDKTGRPFVGKAGQ LLNRILEAAGIPREEVYITNIVKCRPPQNRAPLPDEAKICTDKWLLKQIELIAPQIIVPL GAVAAEFFLGEKVSITKVRGKWYEWHGIKVFPMFHPAYLLRNPSRAPGSPKHLTWLDIQE VKRALDALPPKERRPVKAVSQEPLF >618 bp ATGACCCTGGAACTGCTTCAGGCCCAGGCGCAAAACTGCACCGCCTGCCGCCTCATGGAG GGCCGGACCCGGGTGGTCTTCGGGGAGGGAAACCCGGACGCAAAGCTCATGATCGTGGGG GAAGGCCCCGGGGAGGAGGAGGACAAGACGGGCCGCCCCTTCGTGGGCAAGGCGGGGCAG CTTCTAAACCGCATCCTGGAGGCGGCGGGGATCCCCAGGGAGGAGGTCTACATCACCAAC ATCGTCAAGTGCCGCCCCCCGCAAAACCGCGCCCCCCTTCCCGACGAGGCCAAGATCTGC ACGGACAAGTGGCTCCTCAAGCAGATTGAGCTCATCGCCCCCCAGATCATCGTCCCCTTG GGGGCGGTGGCCGCCGAGTTCTTCCTGGGGGAGAAGGTCTCCATCACCAAGGTCCGGGGG AAGTGGTACGAGTGGCACGGGATCAAGGTCTTCCCCATGTTCCACCCCGCCTACCTCCTC AGGAACCCGAGCCGGGCCCCGGGAAGCCCCAAGCACCTCACCTGGCTGGACATCCAAGAG GTCAAGCGGGCCCTGGACGCCCTCCCTCCCAAGGAGCGGCGCCCGGTGAAGGCGGTGAGC CAGGAGCCCCTCTTCTAA PF03167 UDG BE0003081 Pyrimidine-nucleoside phosphorylase Geobacillus stearothermophilus unknown Pyrimidine-nucleoside phosphorylase Involved in transferase activity, transferring glycosyl groups A pyrimidine nucleoside + phosphate = a pyrimidine base + alpha-D-ribose 1-phosphate pdp None 5.04 46333.0 Geobacillus stearothermophilus GenBank Gene Database D87961 UniProtKB P77836 UniProt Accession PDP_GEOSE EC 2.4.2.2 PYNP >Pyrimidine-nucleoside phosphorylase MRMVDLIEKKRDGHALTKEEIQFIIEGYTKGDIPDYQMSALAMAIFFRGMNEEETAELTM AMVHSGDTIDLSRIEGIKVDKHSTGGVGDTTTLVLGPLVASVGVPVAKMSGRGLGHTGGT IDKLESVPGFHVEITNDEFIDLVNKNKIAVVGQSGNLTPADKKLYALRDVTATVNSIPLI ASSIMSKKIAAGADAIVLDVKTGVGAFMKDLNDAKALAKAMVDIGNRVGRKTMAIISDMS QPLGYAIGNALEVKEAIDTLKGEGPEDFQELCLVLGSHMVYLAEKASSLEEARHMLEKAM KDGSALQTFKTFLAAQGGDASVVDDPSKLPQAKYIIELEAKEDGYVSEIVADAVGTAAMW LGAGRATKESTIDLAVGLVLRKKVGDAVKKGESLVTIYSNREQVDDVKQKLYENIRISAT PVQAPTLIYDKIS >1302 bp ATGAGAATGGTCGATTTAATTGAGAAAAAACGTGATGGTCATGCGTTAACGAAAGAAGAA ATTCAGTTTATTATTGAAGGTTACACAAAAGGCGATATTCCTGATTATCAAATGAGCGCA TTAGCGATGGCGATTTTTTTCCGCGGCATGAATGAAGAAGAGACAGCGGAATTGACGATG GCGATGGTGCATTCAGGCGATACGATCGACCTTTCGCGAATTGAAGGAATTAAAGTAGAC AAACATTCAACGGGCGGAGTGGGCGATACAACAACGTTAGTGCTTGGCCCTCTTGTCGCC TCCGTCGGTGTTCCGGTTGCGAAAATGTCTGGGCGCGGCCTTGGACATACGGGTGGAACG ATCGACAAACTAGAATCGGTGCCAGGTTTTCACGTTGAAATTACGAACGATGAATTTATC GATCTTGTCAATAAAAATAAAATTGCCGTTGTCGGTCAGTCTGGTAATTTGACGCCAGCG GACAAAAAGTTGTATGCGCTTCGTGATGTGACGGCAACGGTCAATAGCATTCCGTTAATT GCCTCATCGATTATGAGCAAAAAAATTGCCGCAGGGGCAGATGCGATCGTACTTGACGTA AAAACAGGTGTGGGCGCGTTTATGAAAGATTTAAACGATGCAAAAGCATTAGCGAAAGCG ATGGTCGATATCGGAAATCGGGTTGGGCGTAAAACGATGGCAATTATTTCTGATATGAGC CAGCCGCTTGGTTATGCCATTGGAAATGCGCTTGAAGTGAAAGAAGCGATTGATACGTTA AAAGGAGAAGGTCCAGAAGATTTCCAAGAGCTGTGCTTAGTGCTTGGTAGCCACATGGTA TATTTAGCGGAAAAAGCATCTTCGCTTGAAGAAGCTCGTCATATGTTAGAAAAAGCGATG AAAGACGGTTCAGCCCTTCAAACATTTAAAACGTTCTTAGCTGCGCAAGGTGGCGATGCA TCTGTTGTCGATGACCCAAGCAAATTGCCGCAAGCAAAATATATTATTGAACTAGAAGCG AAAGAAGATGGATACGTATCCGAAATTGTCGCGGATGCGGTCGGAACGGCGGCGATGTGG CTTGGTGCAGGGCGAGCGACGAAAGAATCAACGATCGATTTAGCTGTCGGTCTCGTGCTT CGCAAAAAAGTCGGCGATGCGGTGAAAAAAGGTGAATCGCTCGTTACAATTTACAGCAAC CGTGAACAAGTGGATGATGTAAAACAAAAACTATATGAAAACATTCGTATTTCAGCAACA CCTGTTCAAGCTCCAACATTAATTTACGATAAAATTTCGTAA PF02885 Glycos_trans_3N PF00591 Glycos_transf_3 PF07831 PYNP_C function transferase activity function transferase activity, transferring glycosyl groups function catalytic activity process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process nucleobase metabolism process pyrimidine base metabolism process physiological process "
drug:Uracil mustard	"Nitrogen mustard derivative of uracil. It is a alkylating antineoplastic agent that is used in lymphatic malignancies, and causes mainly gastrointestinal and bone marrow damage. [PubChem]"
drug:Urea	"A compound formed in the liver from ammonia produced by the deamination of amino acids. It is the principal end product of protein catabolism and constitutes about one half of the total urinary solids. [PubChem]"
drug:Uric Acid	"Uric acid is the last product of purine metabolism in humans. The formation of uric acid is through the enzyme xanthine oxidase, which oxidizes oxypurines. Normally a small amount of uric acid is present in the body, but when there is an excess amount in the blood, called hyperuricemia, this can lead to gout and formation of kidney stones. As a therapeutic agent, it is known that uric acid is increased in response to oxidative stress, and as such, uric acid acts as an antioxidant. At present (August 2013), there is no approved formulation or indication for uric acid. In one country, Spain, uric acid is an investigational drug in a phase 3 trial studying its effects as an adjunct to alteplase in acute ischemic stroke. "
drug:Uridine	" 58-96-8 experimental Hidetoshi Yoshioka, Eiji Kojima, Shuji Ishida, Hiroyuki Yoshioka, Kunichika Murakami, "2',3'-dideoxy-4-thio-uridine derivatives, process for their preparation and antivirus agents using them." U.S. Patent US4954485, issued June, 1970. This compound belongs to the pyrimidine nucleosides and analogues. These are compounds comprising a pyrimidine base attached to a sugar. Pyrimidine Nucleosides and Analogues Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pentoses Pyrimidones Hydropyrimidines Tetrahydrofurans Oxolanes Secondary Alcohols 1,2-Diols Primary Alcohols Ethers Polyamines pentose monosaccharide pyrimidone hydropyrimidine monosaccharide pyrimidine oxolane tetrahydrofuran secondary alcohol 1,2-diol ether primary alcohol polyamine alcohol organonitrogen compound amine logP -1.8 ALOGPS logS -0.26 ALOGPS Water Solubility 1.35e+02 g/l ALOGPS logP -2.4 ChemAxon IUPAC Name 1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione ChemAxon Traditional IUPAC Name uridine ChemAxon Molecular Weight 244.2014 ChemAxon Monoisotopic Weight 244.069536126 ChemAxon SMILES OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=CC(=O)NC1=O ChemAxon Molecular Formula C9H12N2O6 ChemAxon InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8+/m0/s1 ChemAxon InChIKey InChIKey=DRTQHJPVMGBUCF-ZAKLUEHWSA-N ChemAxon Polar Surface Area (PSA) 119.33 ChemAxon Refractivity 52.57 ChemAxon Polarizability 21.75 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.7 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Melting Point 165 °C PhysProp logP -1.98 HANSCH,C ET AL. (1995) ChEBI 16704 PubChem Compound 453551 PubChem Substance 46507015 KEGG Compound C00299 PharmGKB PA130230921 PDB URI Wikipedia Uridine SMP00219 UMP Synthase Deiciency (Orotic Aciduria) DB00130 L-Glutamine DB01373 Calcium DB01592 Iron DB01593 Zinc DB02431 Cytidine-5'-Triphosphate DB02745 Uridine DB02957 Orotidine-5'-Monophosphate DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil DB03435 Uridine-5'-Diphosphate DB03685 Uridine-5'-Monophosphate DB04485 Deoxythymidine P27708 Q02127 A8K5J1 Q8WVQ1 Q5EBM0 O75414 Q9UIJ7 Q9BY32 P17812 P49902 Q9Y2T3 O95045 Q12882 Q14117 Q9UBR1 P31350 Q7LG56 Q9NWZ5 P32320 P19971 P32321 P04183 P04818 P33316 SMP00172 Beta Ureidopropionase Deficiency DB00130 L-Glutamine DB01373 Calcium DB01592 Iron DB01593 Zinc DB02431 Cytidine-5'-Triphosphate DB02745 Uridine DB02957 Orotidine-5'-Monophosphate DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil DB03435 Uridine-5'-Diphosphate DB03685 Uridine-5'-Monophosphate DB04485 Deoxythymidine P27708 Q02127 A8K5J1 Q8WVQ1 Q5EBM0 O75414 Q9UIJ7 Q9BY32 P17812 P49902 Q9Y2T3 O95045 Q12882 Q14117 Q9UBR1 P31350 Q7LG56 Q9NWZ5 P32320 P19971 P32321 P04183 P04818 P33316 SMP00178 Dihydropyrimidinase Deficiency DB00130 L-Glutamine DB01373 Calcium DB01592 Iron DB01593 Zinc DB02431 Cytidine-5'-Triphosphate DB02745 Uridine DB02957 Orotidine-5'-Monophosphate DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil DB03435 Uridine-5'-Diphosphate DB03685 Uridine-5'-Monophosphate DB04485 Deoxythymidine P27708 Q02127 A8K5J1 Q8WVQ1 Q5EBM0 O75414 Q9UIJ7 Q9BY32 P17812 P49902 Q9Y2T3 O95045 Q12882 Q14117 Q9UBR1 P31350 Q7LG56 Q9NWZ5 P32320 P19971 P32321 P04183 P04818 P33316 SMP00202 MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy) DB00130 L-Glutamine DB01373 Calcium DB01592 Iron DB01593 Zinc DB02431 Cytidine-5'-Triphosphate DB02745 Uridine DB02957 Orotidine-5'-Monophosphate DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil DB03435 Uridine-5'-Diphosphate DB03685 Uridine-5'-Monophosphate DB04485 Deoxythymidine P27708 Q02127 A8K5J1 Q8WVQ1 Q5EBM0 O75414 Q9UIJ7 Q9BY32 P17812 P49902 Q9Y2T3 O95045 Q12882 Q14117 Q9UBR1 P31350 Q7LG56 Q9NWZ5 P32320 P19971 P32321 P04183 P04818 P33316 SMP00046 Pyrimidine Metabolism DB00130 L-Glutamine DB01373 Calcium DB01592 Iron DB01593 Zinc DB02431 Cytidine-5'-Triphosphate DB02745 Uridine DB02957 Orotidine-5'-Monophosphate DB03107 Beta-Alanine DB03247 Riboflavin Monophosphate DB03419 Uracil DB03435 Uridine-5'-Diphosphate DB03685 Uridine-5'-Monophosphate DB04485 Deoxythymidine P27708 Q02127 A8K5J1 Q8WVQ1 Q5EBM0 O75414 Q9UIJ7 Q9BY32 P17812 P49902 Q9Y2T3 O95045 Q12882 Q14117 Q9UBR1 P31350 Q7LG56 Q9NWZ5 P32320 P19971 P32321 P04183 P04818 P33316 BE0004434 U6 snRNA-associated Sm-like protein LSm6 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown U6 snRNA-associated Sm-like protein LSm6 LSM6 Human UniProtKB P62312 UniProt Accession LSM6_HUMAN BE0002061 Nucleoside-specific channel-forming protein tsx Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Nucleoside-specific channel-forming protein tsx Cell wall/membrane/envelope biogenesis Constitutes the receptor for colicin K and phage T6, and functions as substrate-specific channel for nucleosides and deoxynucleosides tsx Cell outer membrane; multi-pass membrane protein None 4.93 33589.0 Escherichia coli (strain K12) GenBank Gene Database M57685 UniProtKB P0A927 UniProt Accession TSX_ECOLI >Nucleoside-specific channel-forming protein tsx precursor MKKTLLAAGAVLALSSSFTVNAAENDKPQYLSDWWHQSVNVVGSYHTRFGPQIRNDTYLE YEAFAKKDWFDFYGYADAPVFFGGNSDAKGIWNHGSPLFMEIEPRFSIDKLTNTDLSFGP FKEWYFANNYIYDMGRNKDGRQSTWYMGLGTDIDTGLPMSLSMNVYAKYQWQNYGAANEN EWDGYRFKIKYFVPITDLWGGQLSYIGFTNFDWGSDLGDDSGNAINGIKTRTNNSIASSH ILALNYDHWHYSVVARYWHDGGQWNDDAELNFGNGNFNVRSTGWGGYLVVGYNF PF03502 Channel_Tsx component outer membrane component outer membrane (sensu Gram-negative Bacteria) component cell component membrane function transporter activity function nucleobase, nucleoside, nucleotide and nucleic acid transporter activity function nucleoside transporter activity BE0001204 Equilibrative nucleoside transporter 1 Human # Marce S, Molina-Arcas M, Villamor N, Casado FJ, Campo E, Pastor-Anglada M, Colomer D: Expression of human equilibrative nucleoside transporter 1 (hENT1) and its correlation with gemcitabine uptake and cytotoxicity in mantle cell lymphoma. Haematologica. 2006 Jul;91(7):895-902. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/16818276 unknown Equilibrative nucleoside transporter 1 Involved in nucleoside transmembrane transporter activity Mediates both influx and efflux of nucleosides across the membrane (equilibrative transporter). It is sensitive (ES) to low concentrations of the inhibitor nitrobenzylmercaptopurine riboside (NBMPR) and is sodium-independent. It has a higher affinity for adenosine. Inhibited by dipyridamole and dilazep (anticancer chemotherapeutics drugs) SLC29A1 6p21.2-p21.1 Membrane; multi-pass membrane protein 13-29 83-107 112-130 139-157 175-199 207-227 292-311 324-342 360-378 394-413 432-452 8.39 50220.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:11003 GenAtlas SLC29A1 GeneCards SLC29A1 GenBank Gene Database U81375 GenBank Protein Database 1845345 UniProtKB Q99808 UniProt Accession S29A1_HUMAN Equilibrative NBMPR-sensitive nucleoside transporter Equilibrative nitrobenzylmercaptopurine riboside-sensitive nucleoside transporter Nucleoside transporter, es-type Solute carrier family 29 member 1 >Equilibrative nucleoside transporter 1 MTTSHQPQDRYKAVWLIFFMLGLGTLLPWNFFMTATQYFTNRLDMSQNVSLVTAELSKDA QASAAPAAPLPERNSLSAIFNNVMTLCAMLPLLLFTYLNSFLHQRIPQSVRILGSLVAIL LVFLITAILVKVQLDALPFFVITMIKIVLINSFGAILQGSLFGLAGLLPASYTAPIMSGQ GLAGFFASVAMICAIASGSELSESAFGYFITACAVIILTIICYLGLPRLEFYRYYQQLKL EGPGEQETKLDLISKGEEPRAGKEESGVSVSNSQPTNESHSIKAILKNISVLAFSVCFIF TITIGMFPAVTVEVKSSIAGSSTWERYFIPVSCFLTFNIFDWLGRSLTAVFMWPGKDSRW LPSLVLARLVFVPLLLLCNIKPRRYLTVVFEHDAWFIFFMAAFAFSNGYLASLCMCFGPK KVKPAEAETAGAIMAFFLCLGLALGAVFSFLFRAIV >1371 bp ATGACAACCAGTCACCAGCCTCAGGACAGATACAAAGCTGTCTGGCTTATCTTCTTCATG CTGGGTCTGGGAACGCTGCTCCCGTGGAATTTTTTCATGACGGCCACTCAGTATTTCACA AACCGCCTGGACATGTCCCAGAATGTGTCCTTGGTCACTGCTGAACTGAGCAAGGACGCC CAGGCGTCAGCCGCCCCTGCAGCACCCTTGCCTGAGCGGAACTCTCTCAGTGCCATCTTC AACAATGTCATGACCCTATGTGCCATGCTGCCCCTGCTGTTATTCACCTACCTCAACTCC TTCCTGCATCAGAGGATCCCCCAGTCCGTACGGATCCTGGGCAGCCTGGTGGCCATCCTG CTGGTGTTTCTGATCACTGCCATCCTGGTGAAGGTGCAGCTGGATGCTCTGCCCTTCTTT GTCATCACCATGATCAAGATCGTGCTCATTAATTCATTTGGTGCCATCCTGCAGGGCAGC CTGTTTGGTCTGGCTGGCCTTCTGCCTGCCAGCTACACGGCCCCCATCATGAGTGGCCAG GGCCTAGCAGGCTTCTTTGCCTCCGTGGCCATGATCTGCGCTATTGCCAGTGGCTCGGAA CTATCAGAAAGTGCCTTCGGCTACTTTATCACAGCCTGTGCTGTTATCATTTTGACCATC ATCTGTTACCTGGGCCTGCCCCGCCTGGAATTCTACCGCTACTACCAGCAGCTCAAGCTT GAAGGACCCGGGGAGCAGGAGACCAAGTTGGACCTCATTAGCAAAGGAGAGGAGCCAAGA GCAGGCAAAGAGGAATCTGGAGTTTCAGTCTCCAACTCTCAGCCCACCAATGAAAGCCAC TCTATCAAAGCCATCCTGAAAAATATCTCAGTCCTGGCTTTCTCTGTCTGCTTCATCTTC ACTATCACCATTGGGATGTTTCCAGCCGTGACTGTTGAGGTCAAGTCCAGCATCGCAGGC AGCAGCACCTGGGAACGTTACTTCATTCCTGTGTCCTGTTTCTTGACTTTCAATATCTTT GACTGGTTGGGCCGGAGCCTCACAGCTGTATTCATGTGGCCTGGGAAGGACAGCCGCTGG CTGCCAAGCCTGGTGCTGGCCCGGCTGGTGTTTGTGCCACTGCTGCTGCTGTGCAACATT AAGCCCCGCCGCTACCTGACTGTGGTCTTCGAGCACGATGCCTGGTTCATCTTCTTCATG GCTGCCTTTGCCTTCTCCAACGGCTACCTCGCCAGCCTCTGCATGTGCTTCGGGCCCAAG AAAGTGAAGCCAGCTGAGGCAGAGACCGCAGGAGCCATCATGGCCTTCTTCCTGTGTCTG GGTCTGGCACTGGGGGCTGTTTTCTCCTTCCTGTTCCGGGCAATTGTGTGA PF01733 Nucleoside_tran component cell component membrane function transporter activity function nucleobase, nucleoside, nucleotide and nucleic acid transporter activity function nucleoside transporter activity process transport process physiological process process cellular physiological process "
drug:Uridine 5'-Triphosphate	"Uridine 5&#39;-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. [PubChem]"
drug:Uridine Diphosphate Galactose	"A nucleoside diphosphate sugar which can be epimerized into UDPglucose for entry into the mainstream of carbohydrate metabolism. Serves as a source of galactose in the synthesis of lipopolysaccharides, cerebrosides, and lactose. [PubChem]"
drug:Uridine-2',3'-Vanadate	" experimental This compound belongs to the pyrimidine nucleosides and analogues. These are compounds comprising a pyrimidine base attached to a sugar. Pyrimidine Nucleosides and Analogues Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pyrimidones Organic Vanadates Hydropyrimidines Tetrahydrofurans Oxolanes Polyamines Metalloheterocyclic Compounds Primary Alcohols Ethers pyrimidone organic vanadate pyrimidine hydropyrimidine tetrahydrofuran oxolane ether primary alcohol polyamine alcohol organonitrogen compound amine logP -2 ALOGPS logS -1.4 ALOGPS Water Solubility 1.37e+01 g/l ALOGPS logP -2.1 ChemAxon IUPAC Name 1-[(3aS,4R,6S,6aR)-2,2-dihydroxy-6-(hydroxymethyl)-2-oxo-tetrahydrofuro[3,4-d]1,3-dioxa-2-vanadacyclopentan-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione ChemAxon Traditional IUPAC Name uridine-2',3'-vanadate ChemAxon Molecular Weight 343.1411 ChemAxon Monoisotopic Weight 342.998243667 ChemAxon SMILES OC[C@@H]1O[C@H]([C@H]2O[V](O)(O)(=O)O[C@H]12)N1C=CC(=O)NC1=O ChemAxon Molecular Formula C9H12N2O9V ChemAxon InChI InChI=1S/C9H10N2O6.2H2O.O.V/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;;;;/h1-2,4,6-8,12H,3H2,(H,10,13,16);2*1H2;;/q-2;;;;+4/p-2/t4-,6+,7-,8+;;;;/m0..../s1 ChemAxon InChIKey InChIKey=JSPAHXDHRUTBDP-VKTKOMAXSA-L ChemAxon Polar Surface Area (PSA) 154.86 ChemAxon Refractivity 56.71 ChemAxon Polarizability 26.89 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.7 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936702 PubChem Substance 46507205 PDB UVC BE0003317 Ribonuclease pancreatic Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ribonuclease pancreatic Involved in nucleic acid binding Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single stranded and double stranded RNA RNASE1 14q11.2 Secreted protein None 8.94 17644.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10044 GenAtlas RNASE1 GenBank Gene Database D26129 UniProtKB P07998 UniProt Accession RNAS1_HUMAN EC 3.1.27.5 HP-RNase RIB-1 Ribonuclease pancreatic precursor RNase 1 RNase A RNase UpI-1 >Ribonuclease pancreatic MALEKSLVRLLLLVLILLVLGWVQPSLGKESRAKKFQRQHMDSDSSPSSSSTYCNQMMRR RNMTQGRCKPVNTFVHEPLVDVQNVCFQEKVTCKNGQGNCYKSNSSMHITDCRLTNGSRY PNCAYRTSPKERHIIVACEGSPYVPVHFDASVEDST >471 bp ATGGCTCTGGAGAAGTCTCTTGTCCGGCTCCTTCTGCTTGTCCTGATACTGCTGGTGCTG GGCTGGGTCCAGCCTTCCCTGGGCAAGGAATCCCGGGCCAAGAAATTCCAGCGGCAGCAT ATGGACTCAGACAGTTCCCCCAGCAGCAGCTCCACCTACTGTAACCAAATGATGAGGCGC CGGAATATGACACAGGGGCGGTGCAAACCAGTGAACACCTTTGTGCACGAGCCCCTGGTA GATGTCCAGAATGTCTGTTTCCAGGAAAAGGTCACCTGCAAGAACGGGCAGGGCAACTGC TACAAGAGCAACTCCAGCATGCACATCACAGACTGCCGCCTGACAAACGGCTCCAGGTAC CCCAACTGTGCATACCGGACCAGCCCGAAGGAGAGACACATCATTGTGGCCTGTGAAGGG AGCCCATATGTGCCAGTCCACTTTGATGCTTCTGTGGAGGACTCTACCTAA PF00074 RnaseA function hydrolase activity function nucleic acid binding function hydrolase activity, acting on ester bonds function nuclease activity function endonuclease activity function endoribonuclease activity function endoribonuclease activity, producing 3'-phosphomonoesters function pancreatic ribonuclease activity function binding function catalytic activity "
drug:Uridine-5'-Diphosphate	"A uracil nucleotide containing a pyrophosphate group esterified to C5 of the sugar moiety. [PubChem]"
drug:Uridine-5'-Diphosphate-2-Deoxy-2-Fluoro-Alpha-D-Galactose	" experimental This compound belongs to the pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Pyrimidine Nucleotide Sugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pyrimidine Ribonucleoside Diphosphates Mixed Pentose/Hexose Disaccharides Disaccharide Phosphates Organic Pyrophosphates Pyrimidones Organic Phosphoric Acids Hydropyrimidines Oxanes Organophosphate Esters Oxolanes Tetrahydrofurans Secondary Alcohols Fluorohydrins 1,2-Diols Polyamines Ethers Primary Alcohols Alkyl Fluorides Organofluorides mixed pentose/hexose disaccharide disaccharide phosphate disaccharide organic pyrophosphate pyrimidone hydropyrimidine organic phosphate oxane phosphoric acid ester pyrimidine oxolane tetrahydrofuran secondary alcohol halohydrin 1,2-diol fluorohydrin polyamine ether primary alcohol alcohol organohalogen amine organofluoride organonitrogen compound alkyl halide alkyl fluoride logP -0.94 ALOGPS logS -1.4 ALOGPS Water Solubility 2.17e+01 g/l ALOGPS logP -4.1 ChemAxon IUPAC Name [({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid ChemAxon Traditional IUPAC Name {[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid ChemAxon Molecular Weight 568.2928 ChemAxon Monoisotopic Weight 568.050683927 ChemAxon SMILES OC[C@H]1O[C@@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@H](F)[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C15H23FN2O16P2 ChemAxon InChI InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6+,8-,9-,10+,11-,12-,13-,14+/m1/s1 ChemAxon InChIKey InChIKey=NGTCPFGWXMBZEP-IRCXUGDUSA-N ChemAxon Polar Surface Area (PSA) 271.31 ChemAxon Refractivity 104.76 ChemAxon Polarizability 45.75 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 13 ChemAxon H Bond Donor Count 8 ChemAxon pKa (strongest acidic) 1.73 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936545 PubChem Substance 46506848 PDB U2F BE0001334 Alpha,alpha-trehalose-phosphate synthase [UDP-forming] Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Alpha,alpha-trehalose-phosphate synthase [UDP-forming] Carbohydrate transport and metabolism UDP-glucose + D-glucose 6-phosphate = UDP + alpha,alpha-trehalose 6-phosphate otsA None 6.85 53612.0 Escherichia coli (strain K12) GenBank Gene Database X69160 GenBank Protein Database 577561 UniProtKB P31677 UniProt Accession OTSA_ECOLI EC 2.4.1.15 Trehalose-6-phosphate synthase UDP-glucose-glucosephosphate glucosyltransferase >Alpha,alpha-trehalose-phosphate synthase [UDP-forming] MSRLVVVSNRIAPPDEHAASAGGLAVGILGALKAAGGLWFGWSGETGNEDQPLKKVKKGN ITWASFNLSEQDLDEYYNQFSNAVLWPAFHYRLDLVQFQRPAWDGYLRVNALLADKLLPL LQDDDIIWIHDYHLLPFAHELRKRGVNNRIGFFLHIPFPTPEIFNALPTYDTLLEQLCDY DLLGFQTENDRLAFLDCLSNLTRVTTRSAKSHTAWGKAFRTEVYPIGIEPKEIAKQAAGP LPPKLAQLKAELKNVQNIFSVERLDYSKGLPERFLAYEALLEKYPQHHGKIRYTQIAPTS RGDVQAYQDIRHQLENEAGRINGKYGQLGWTPLYYLNQHFDRKLLMKIFRYSDVGLVTPL RDGMNLVAKEYVAAQDPANPGVLVLSQFAGAANELTSALIVNPYDRDEVAAALDRALTMS LAERISRHAEMLDVIVKNDINHWQECFISDLKQIVPRSAESQQRDKVATFPKLA >1425 bp ATGAGTCGTTTAGTCGTAGTATCTAACCGGATTGCACCACCAGACGAGCACGCCGCCAGT GCCGGTGGCCTTGCCGTTGGCATACTGGGGGCACTGAAAGCCGCAGGCGGACTGTGGTTT GGCTGGAGTGGTGAAACAGGGAATGAGGATCAGCCGCTAAAAAAGGTGAAAAAAGGTAAC ATTACGTGGGCCTCTTTTAACCTCAGCGAACAGGACCTTGACGAATACTACAACCAATTC TCCAATGCCGTTCTCTGGCCCGCTTTTCATTATCGGCTCGATCTGGTGCAATTTCAGCGT CCTGCCTGGGACGGCTATCTACGCGTAAATGCGTTGCTGGCAGATAAATTACTGCCGCTG TTGCAAGACGATGACATTATCTGGATCCACGATTATCACCTGTTGCCATTTGCGCATGAA TTACGCAAACGGGGAGTGAATAATCGCATTGGTTTCTTTCTGCATATTCCTTTCCCGACA CCGGAAATCTTCAACGCGCTGCCGACATATGACACCTTGCTTGAACAGCTTTGTGATTAT GATTTGCTGGGTTTCCAGACAGAAAACGATCGTCTGGCGTTCCTGGATTGTCTTTCTAAC CTGACCCGCGTCACGACACGTAGCGCAAAAAGCCATACAGCCTGGGGCAAAGCATTTCGA ACAGAAGTCTACCCGATCGGCATTGAACCGAAAGAAATAGCCAAACAGGCTGCCGGGCCA CTGCCGCCAAAACTGGCGCAACTTAAAGCGGAACTGAAAAACGTACAAAATATCTTTTCT GTCGAACGGCTGGATTATTCCAAAGGTTTGCCAGAGCGTTTTCTCGCCTATGAAGCGTTG CTGGAAAAATATCCGCAGCATCATGGTAAAATTCGTTATACCCAGATTGCACCAACGTCG CGTGGTGATGTGCAAGCCTATCAGGATATTCGTCATCAGCTCGAAAATGAAGCTGGACGA ATTAATGGTAAATACGGGCAATTAGGCTGGACGCCGCTTTATTATTTGAATCAGCATTTT GACCGTAAATTACTGATGAAAATATTCCGCTACTCTGACGTGGGCTTAGTGACGCCACTG CGTGACGGGATGAACCTGGTAGCAAAAGAGTATGTTGCTGCTCAGGACCCAGCCAATCCG GGCGTTCTTGTTCTTTCGCAATTTGCGGGAGCGGCAAACGAGTTAACGTCGGCGTTAATT GTTAACCCCTACGATCGTGACGAAGTTGCAGCTGCGCTGGATCGTGCATTGACTATGTCG CTGGCGGAACGTATTTCCCGTCATGCAGAAATGCTGGACGTTATCGTGAAAAACGATATT AACCACTGGCAGGAGTGCTTCATTAGCGACCTAAAGCAGATAGTTCCGCGAAGCGCGGAA AGCCAGCAGCGCGATAAAGTTGCTACCTTTCCAAAGCTTGCGTAG PF00982 Glyco_transf_20 function transferase activity, transferring glycosyl groups function UDP-glycosyltransferase activity function UDP-glucosyltransferase activity function alpha,alpha-trehalose-phosphate synthase (UDP-forming) activity function catalytic activity function transferase activity process carbohydrate metabolism process cellular carbohydrate metabolism process physiological process process disaccharide metabolism process trehalose metabolism process metabolism process trehalose biosynthesis process macromolecule metabolism "
drug:Uridine-5'-Diphosphate-4-Deoxy-4-Fluoro-Alpha-D-Galactose	" experimental This compound belongs to the pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Pyrimidine Nucleotide Sugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pyrimidine Ribonucleoside Diphosphates Mixed Pentose/Hexose Disaccharides Disaccharide Phosphates Organic Pyrophosphates Pyrimidones Organic Phosphoric Acids Hydropyrimidines Oxanes Organophosphate Esters Oxolanes Tetrahydrofurans Secondary Alcohols Fluorohydrins 1,2-Diols Polyamines Ethers Primary Alcohols Alkyl Fluorides Organofluorides mixed pentose/hexose disaccharide disaccharide phosphate disaccharide organic pyrophosphate pyrimidone hydropyrimidine organic phosphate oxane phosphoric acid ester pyrimidine oxolane tetrahydrofuran secondary alcohol halohydrin 1,2-diol fluorohydrin polyamine ether primary alcohol alcohol organohalogen amine organofluoride organonitrogen compound alkyl halide alkyl fluoride logP -0.97 ALOGPS logS -1.4 ALOGPS Water Solubility 2.13e+01 g/l ALOGPS logP -4.1 ChemAxon IUPAC Name [({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S,5R,6S)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid ChemAxon Traditional IUPAC Name {[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4S,5R,6S)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid ChemAxon Molecular Weight 568.2928 ChemAxon Monoisotopic Weight 568.050683927 ChemAxon SMILES OC[C@@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1F ChemAxon Molecular Formula C15H23FN2O16P2 ChemAxon InChI InChI=1S/C15H23FN2O16P2/c16-8-5(3-19)32-14(12(24)10(8)22)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1 ChemAxon InChIKey InChIKey=OAPPZHVTNHJVAL-LJMZODOWSA-N ChemAxon Polar Surface Area (PSA) 271.31 ChemAxon Refractivity 104.76 ChemAxon Polarizability 46.04 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 13 ChemAxon H Bond Donor Count 8 ChemAxon pKa (strongest acidic) 1.73 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936887 PubChem Substance 46506586 PDB UFG BE0001901 UDP-glucose 4-epimerase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-glucose 4-epimerase Cell wall/membrane/envelope biogenesis UDP-glucose = UDP-galactose galE None 6.32 37266.0 Escherichia coli (strain K12) GenBank Gene Database X06226 GenBank Protein Database 41523 UniProtKB P09147 UniProt Accession GALE_ECOLI EC 5.1.3.2 Galactowaldenase UDP-galactose 4-epimerase >UDP-glucose 4-epimerase MRVLVTGGSGYIGSHTCVQLLQNGHDVIILDNLCNSKRSVLPVIERLGGKHPTFVEGDIR NEALMTEILHDHAIDTVIHFAGLKAVGESVQKPLEYYDNNVNGTLRLISAMRAANVKNFI FSSSATVYGDQPKIPYVESFPTGTPQSPYGKSKLMVEQILTDLQKAQPDWSIALLRYFNP VGAHPSGDMGEDPQGIPNNLMPYIAQVAVGRRDSLAIFGNDYPTEDGTGVRDYIHVMDLA DGHVVAMEKLANKPGVHIYNLGAGVGNSVLDVVNAFSKACGKPVNYHFAPRREGDLPAYW ADASKADRELNWRVTRTLDEMAQDTWHWQSRHPQGYPD >1017 bp ATGAGAGTTCTGGTTACCGGTGGTAGCGGTTACATTGGAAGTCATACCTGTGTGCAATTA CTGCAAAACGGTCATGATGTCATCATTCTTGATAACCTCTGTAACAGTAAGCGCAGCGTA CTGCCTGTTATCGAGCGTTTAGGCGGCAAACATCCAACGTTTGTTGAAGGCGATATTCGT AACGAAGCGTTGATGACCGAGATCCTGCACGATCACGCTATCGACACCGTGATCCACTTC GCCGGGCTGAAAGCCGTGGGCGAATCGGTACAAAAACCGCTGGAATATTACGACAACAAT GTCAACGGCACTCTGCGCCTGATTAGCGCCATGCGCGCCGCTAACGTCAAAAACTTTATT TTTAGCTCCTCCGCCACCGTTTATGGCGATCAGCCCAAAATTCCATACGTTGAAAGCTTC CCGACCGGCACACCGCAAAGCCCTTACGGCAAAAGCAAGCTGATGGTGGAACAGATCCTC ACCGATCTGCAAAAAGCCCAGCCGGACTGGAGCATTGCCCTGCTGCGCTACTTCAACCCG GTTGGCGCGCATCCGTCGGGCGATATGGGCGAAGATCCGCAAGGCATTCCGAATAACCTG ATGCCATACATCGCCCAGGTTGCTGTAGGCCGTCGCGACTCGCTGGCGATTTTTGGTAAC GATTATCCGACCGAAGATGGTACTGGCGTACGCGATTACATCCACGTAATGGATCTGGCG GACGGTCACGTCGTGGCGATGGAAAAACTGGCGAACAAGCCAGGCGTACACATCTACAAC CTCGGCGCTGGCGTAGGCAACAGCGTGCTGGACGTGGTTAATGCCTTCAGCAAAGCCTGC GGCAAACCGGTTAATTATCATTTTGCACCGCGTCGCGAGGGCGACCTTCCGGCCTACTGG GCGGACGCCAGCAAAGCCGACCGTGAACTGAACTGGCGCGTAACGCGCACACTCGATGAA ATGGCGCAGGACACCTGGCACTGGCAGTCACGCCATCCACAGGGATATCCCGATTAA PF01370 Epimerase function catalytic activity function racemase and epimerase activity function racemase and epimerase activity, acting on carbohydrates and derivatives function cofactor binding function coenzyme binding function UDP-glucose 4-epimerase activity function isomerase activity function binding function NAD binding process nucleotide-sugar metabolism process metabolism process cellular metabolism process galactose metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process alcohol metabolism process monosaccharide metabolism process hexose metabolism process physiological process "
drug:Uridine-5'-Diphosphate-Mannose	" experimental This compound belongs to the pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Pyrimidine Nucleotide Sugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pyrimidine Ribonucleoside Diphosphates Mixed Pentose/Hexose Disaccharides Disaccharide Phosphates Organic Pyrophosphates Pyrimidones Hydropyrimidines Organic Phosphoric Acids Oxanes Organophosphate Esters Tetrahydrofurans Oxolanes Secondary Alcohols 1,2-Diols Ethers Polyamines Primary Alcohols mixed pentose/hexose disaccharide disaccharide phosphate disaccharide organic pyrophosphate pyrimidone phosphoric acid ester hydropyrimidine oxane organic phosphate pyrimidine tetrahydrofuran oxolane secondary alcohol 1,2-diol polyol polyamine ether primary alcohol organonitrogen compound alcohol amine logP -1.4 ALOGPS logS -1.6 ALOGPS Water Solubility 1.50e+01 g/l ALOGPS logP -5 ChemAxon IUPAC Name [({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid ChemAxon Traditional IUPAC Name {[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid ChemAxon Molecular Weight 566.3018 ChemAxon Monoisotopic Weight 566.055020376 ChemAxon SMILES OC[C@@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O ChemAxon Molecular Formula C15H24N2O17P2 ChemAxon InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1 ChemAxon InChIKey InChIKey=HSCJRCZFDFQWRP-LJMZODOWSA-N ChemAxon Polar Surface Area (PSA) 291.54 ChemAxon Refractivity 106.46 ChemAxon Polarizability 46.81 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 14 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 1.73 ChemAxon pKa (strongest basic) -3.6 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936243 PubChem Substance 46508932 PDB UFM BE0001901 UDP-glucose 4-epimerase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-glucose 4-epimerase Cell wall/membrane/envelope biogenesis UDP-glucose = UDP-galactose galE None 6.32 37266.0 Escherichia coli (strain K12) GenBank Gene Database X06226 GenBank Protein Database 41523 UniProtKB P09147 UniProt Accession GALE_ECOLI EC 5.1.3.2 Galactowaldenase UDP-galactose 4-epimerase >UDP-glucose 4-epimerase MRVLVTGGSGYIGSHTCVQLLQNGHDVIILDNLCNSKRSVLPVIERLGGKHPTFVEGDIR NEALMTEILHDHAIDTVIHFAGLKAVGESVQKPLEYYDNNVNGTLRLISAMRAANVKNFI FSSSATVYGDQPKIPYVESFPTGTPQSPYGKSKLMVEQILTDLQKAQPDWSIALLRYFNP VGAHPSGDMGEDPQGIPNNLMPYIAQVAVGRRDSLAIFGNDYPTEDGTGVRDYIHVMDLA DGHVVAMEKLANKPGVHIYNLGAGVGNSVLDVVNAFSKACGKPVNYHFAPRREGDLPAYW ADASKADRELNWRVTRTLDEMAQDTWHWQSRHPQGYPD >1017 bp ATGAGAGTTCTGGTTACCGGTGGTAGCGGTTACATTGGAAGTCATACCTGTGTGCAATTA CTGCAAAACGGTCATGATGTCATCATTCTTGATAACCTCTGTAACAGTAAGCGCAGCGTA CTGCCTGTTATCGAGCGTTTAGGCGGCAAACATCCAACGTTTGTTGAAGGCGATATTCGT AACGAAGCGTTGATGACCGAGATCCTGCACGATCACGCTATCGACACCGTGATCCACTTC GCCGGGCTGAAAGCCGTGGGCGAATCGGTACAAAAACCGCTGGAATATTACGACAACAAT GTCAACGGCACTCTGCGCCTGATTAGCGCCATGCGCGCCGCTAACGTCAAAAACTTTATT TTTAGCTCCTCCGCCACCGTTTATGGCGATCAGCCCAAAATTCCATACGTTGAAAGCTTC CCGACCGGCACACCGCAAAGCCCTTACGGCAAAAGCAAGCTGATGGTGGAACAGATCCTC ACCGATCTGCAAAAAGCCCAGCCGGACTGGAGCATTGCCCTGCTGCGCTACTTCAACCCG GTTGGCGCGCATCCGTCGGGCGATATGGGCGAAGATCCGCAAGGCATTCCGAATAACCTG ATGCCATACATCGCCCAGGTTGCTGTAGGCCGTCGCGACTCGCTGGCGATTTTTGGTAAC GATTATCCGACCGAAGATGGTACTGGCGTACGCGATTACATCCACGTAATGGATCTGGCG GACGGTCACGTCGTGGCGATGGAAAAACTGGCGAACAAGCCAGGCGTACACATCTACAAC CTCGGCGCTGGCGTAGGCAACAGCGTGCTGGACGTGGTTAATGCCTTCAGCAAAGCCTGC GGCAAACCGGTTAATTATCATTTTGCACCGCGTCGCGAGGGCGACCTTCCGGCCTACTGG GCGGACGCCAGCAAAGCCGACCGTGAACTGAACTGGCGCGTAACGCGCACACTCGATGAA ATGGCGCAGGACACCTGGCACTGGCAGTCACGCCATCCACAGGGATATCCCGATTAA PF01370 Epimerase function NAD binding function catalytic activity function racemase and epimerase activity function racemase and epimerase activity, acting on carbohydrates and derivatives function cofactor binding function coenzyme binding function UDP-glucose 4-epimerase activity function isomerase activity function binding process physiological process process nucleotide-sugar metabolism process metabolism process cellular metabolism process galactose metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process alcohol metabolism process monosaccharide metabolism process hexose metabolism "
drug:Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine	" experimental This compound belongs to the pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Pyrimidine Nucleotide Sugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pyrimidine Ribonucleoside Diphosphates Mixed Pentose/Hexose Disaccharides Glycoamino Acids and Derivatives N-acyl-alpha-hexosamines Disaccharide Phosphates N-acyl-alpha Amino Acids Organic Pyrophosphates Pyrimidones Hydropyrimidines Organophosphate Esters Oxanes Organic Phosphoric Acids Tetrahydrofurans Oxolanes Secondary Carboxylic Acid Amides Secondary Alcohols 1,2-Diols Primary Alcohols Enolates Polyamines Carboxylic Acids Ethers mixed pentose/hexose disaccharide glyco amino acid disaccharide phosphate n-acyl-alpha-hexosamine n-acyl-alpha amino acid or derivative n-acyl-alpha-amino acid glucosamine disaccharide alpha-amino acid or derivative amino sugar organic pyrophosphate pyrimidone hydropyrimidine pyrimidine phosphoric acid ester organic phosphate oxane oxolane tetrahydrofuran secondary alcohol 1,2-diol secondary carboxylic acid amide carboxamide group polyol enolate polyamine ether primary alcohol carboxylic acid derivative carboxylic acid alcohol organonitrogen compound amine logP -1.4 ALOGPS logS -1.9 ALOGPS Water Solubility 9.58e+00 g/l ALOGPS logP -5.1 ChemAxon IUPAC Name (2R)-2-[(2R)-2-{[(2R,3S,4S,5R,6S)-2-({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanoic acid ChemAxon Traditional IUPAC Name (2R)-2-[(2R)-2-{[(2R,3S,4S,5R,6S)-2-[({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanoic acid ChemAxon Molecular Weight 750.4943 ChemAxon Monoisotopic Weight 750.139812636 ChemAxon SMILES C[C@@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@H]1NC(C)=O)C(O)=O ChemAxon Molecular Formula C23H36N4O20P2 ChemAxon InChI InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9-,11+,12+,14+,15+,16+,17-,18+,20-,22-/m1/s1 ChemAxon InChIKey InChIKey=NTMMCWJNQNKACG-RXHIUOCHSA-N ChemAxon Polar Surface Area (PSA) 355.81 ChemAxon Refractivity 150.18 ChemAxon Polarizability 65.65 ChemAxon Rotatable Bond Count 15 ChemAxon H Bond Acceptor Count 17 ChemAxon H Bond Donor Count 10 ChemAxon pKa (strongest acidic) 1.73 ChemAxon pKa (strongest basic) -3.7 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936185 PubChem Substance 46507193 PDB UMA BE0001258 UDP-N-acetylmuramoylalanine--D-glutamate ligase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-N-acetylmuramoylalanine--D-glutamate ligase Cell wall/membrane/envelope biogenesis Cell wall formation. Catalyzes the addition of glutamate to the nucleotide precursor UDP-N-acetylmuramoyl-L-alanine (UMA) murD Cytoplasm None 4.96 46974.0 Escherichia coli (strain K12) GenBank Gene Database X51584 GenBank Protein Database 42060 UniProtKB P14900 UniProt Accession MURD_ECOLI D-glutamic acid- adding enzyme EC 6.3.2.9 UDP-N- acetylmuramoyl-L-alanyl-D-glutamate synthetase >UDP-N-acetylmuramoylalanine--D-glutamate ligase MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLND EWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVT TLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNV TEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHL NHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGL PHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYL NGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQF KNFEQRGNEFARLAKELG >1317 bp ATGGCTGATTATCAGGGTAAAAATGTCGTCATTATCGGCCTGGGCCTCACCGGGCTTTCC TGCGTGGACTTTTTCCTCGCTCGCGGTGTGACGCCGCGCGTTATGGATACGCGTATGACA CCGCCTGGCCTGGATAAATTACCCGAAGCCGTAGAACGCCACACGGGCAGTCTGAATGAT GAATGGCTGATGGCGGCAGATCTGATTGTCGCCAGTCCCGGTATTGCACTGGCGCATCCA TCCTTAAGCGCTGCCGCTGATGCCGGAATCGAAATCGTTGGCGATATCGAGCTGTTCTGT CGCGAAGCACAAGCACCGATTGTGGCGATTACCGGTTCTAACGGCAAAAGCACGGTCACC ACGCTAGTGGGTGAAATGGCGAAAGCGGCGGGGGTTAACGTTGGTGTGGGTGGCAATATT GGCCTGCCTGCGTTGATGCTACTGGATGATGAGTGTGAACTGTACGTGCTGGAACTGTCG AGCTTCCAGCTGGAAACCACCTCCAGCTTACAGGCGGTAGCAGCGACCATTCTGAACGTG ACTGAAGATCATATGGATCGCTATCCGTTTGGTTTACAACAGTATCGTGCAGCAAAACTG CGCATTTACGAAAACGCGAAAGTTTGCGTGGTTAATGCTGATGATGCCTTAACAATGCCG ATTCGCGGTGCGGATGAACGCTGCGTCAGCTTTGGCGTCAACATGGGTGACTATCACCTG AATCATCAGCAGGGCGAAACCTGGCTGCGGGTTAAAGGCGAGAAAGTGCTGAATGTGAAA GAGATGAAACTTTCCGGGCAGCATAACTACACCAATGCGCTGGCGGCGCTGGCGCTGGCA GATGCTGCAGGGTTACCGCGTGCCAGCAGCCTGAAAGCGTTAACCACATTCACTGGTCTG CCGCATCGCTTTGAAGTTGTGCTGGAGCATAACGGCGTACGTTGGATTAACGATTCGAAA GCGACCAACGTCGGCAGTACGGAAGCGGCGCTGAATGGCCTGCACGTAGACGGCACACTG CATTTGTTGCTGGGTGGCGATGGTAAATCGGCGGACTTTAGCCCACTGGCGCGTTACCTG AATGGCGATAACGTACGTCTGTATTGTTTCGGTCGTGACGGCGCGCAGCTGGCGGCGCTA CGCCCGGAAGTGGCAGAACAAACCGAAACTATGGAACAGGCGATGCGCTTGCTGGCTCCG CGTGTTCAGCCGGGCGATATGGTTCTGCTCTCCCCAGCCTGTGCCAGCCTTGATCAGTTC AAGAACTTTGAACAACGAGGCAATGAGTTTGCCCGTCTGGCGAAGGAGTTAGGTTGA PF02875 Mur_ligase_C PF08245 Mur_ligase_M component cell component intracellular component cytoplasm function binding function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function ligase activity, forming carbon-nitrogen bonds function acid-amino acid ligase activity function catalytic activity function ATP binding function ligase activity function UDP-N-acetylmuramoylalanine-D-glutamate ligase activity process macromolecule metabolism process cellular carbohydrate metabolism process peptidoglycan metabolism process physiological process process peptidoglycan biosynthesis process cellular physiological process process cell organization and biogenesis process biosynthesis process external encapsulating structure organization and biogenesis process carbohydrate metabolism process development process cell wall organization and biogenesis process cell division process cell wall organization and biogenesis (sensu Bacteria) process morphogenesis process cell wall biosynthesis (sensu Bacteria) process cellular morphogenesis process regulation of cell shape process metabolism BE0001247 UDP-N-acetylmuramate--L-alanine ligase Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-N-acetylmuramate--L-alanine ligase Cell wall/membrane/envelope biogenesis Cell wall formation murC Cytoplasm (Probable) None 5.97 51995.0 Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) GenBank Gene Database L42023 GenBank Protein Database 1574695 UniProtKB P45066 UniProt Accession MURC_HAEIN EC 6.3.2.8 UDP-N- acetylmuramoyl-L-alanine synthetase >UDP-N-acetylmuramate--L-alanine ligase MKHSHEEIRKIIPEMRRVQQIHFIGIGGAGMSGIAEILLNEGYQISGSDIADGVVTQRLA QAGAKIYIGHAEEHIEGASVVVVSSAIKDDNPELVTSKQKRIPVIQRAQMLAEIMRFRHG IAVAGTHGKTTTTAMISMIYTQAKLDPTFVNGGLVKSAGKNAHLGASRYLIAEADESDAS FLHLQPMVSVVTNMEPDHMDTYEGDFEKMKATYVKFLHNLPFYGLAVMCADDPVLMELVP KVGRQVITYGFSEQADYRIEDYEQTGFQGHYTVICPNNERINVLLNVPGKHNALNATAAL AVAKEEGIANEAILEALADFQGAGRRFDQLGEFIRPNGKVRLVDDYGHHPTEVGVTIKAA REGWGDKRIVMIFQPHRYSRTRDLFDDFVQVLSQVDALIMLDVYAAGEAPIVGADSKSLC RSIRNLGKVDPILVSDTSQLGDVLDQIIQDGDLILAQGAGSVSKISRGLAESWKN >1428 bp ATGAAACATTCCCACGAAGAAATTAGAAAAATTATCCCTGAAATGCGCCGTGTACAGCAA ATTCATTTCATTGGCATTGGTGGTGCGGGAATGAGCGGCATTGCAGAAATTTTATTAAAT GAAGGTTATCAAATTTCAGGTTCAGATATTGCCGATGGCGTAGTCACTCAACGTTTAGCT CAAGCTGGGGCAAAAATCTACATTGGTCATGCAGAAGAACATATTGAAGGTGCCAGTGTT GTTGTTGTGTCTAGTGCGATAAAAGATGATAACCCTGAATTAGTTACATCGAAACAAAAA CGCATTCCAGTGATTCAACGCGCACAAATGTTGGCGGAGATTATGCGTTTTCGTCACGGT ATTGCTGTTGCAGGAACACACGGGAAAACGACAACAACAGCAATGATTTCAATGATTTAC ACCCAAGCTAAACTTGATCCGACTTTTGTAAATGGCGGTTTAGTGAAATCGGCGGGTAAG AATGCACATTTAGGAGCAAGTCGTTATTTAATTGCCGAAGCCGATGAAAGTGATGCGTCG TTTTTGCATTTACAGCCAATGGTATCTGTTGTAACTAATATGGAGCCAGACCATATGGAT ACTTACGAAGGCGATTTTGAAAAAATGAAAGCCACTTATGTGAAATTCCTGCATAATTTA CCCTTCTATGGTTTAGCCGTGATGTGCGCTGATGATCCTGTTTTAATGGAACTTGTGCCA AAAGTTGGTCGCCAAGTGATTACATATGGTTTTAGTGAACAGGCAGATTATCGCATTGAA GATTATGAACAAACAGGTTTTCAAGGTCATTACACGGTGATTTGCCCAAATAATGAACGT ATTAATGTGTTGCTCAATGTTCCTGGAAAACATAATGCATTAAATGCAACGGCTGCACTT GCTGTAGCAAAAGAAGAGGGTATTGCTAACGAGGCAATTTTAGAAGCTCTGGCTGATTTT CAGGGGGCTGGTCGTCGTTTTGATCAGCTAGGCGAATTTATTCGTCCAAATGGTAAAGTG CGTTTAGTTGATGATTATGGTCATCATCCAACAGAAGTAGGCGTAACCATTAAAGCGGCG CGAGAAGGCTGGGGAGATAAACGTATTGTAATGATTTTCCAACCGCATCGTTATTCTCGC ACTCGTGATTTGTTTGATGATTTTGTACAAGTGCTTTCGCAAGTAGACGCTTTGATTATG CTTGATGTGTACGCAGCGGGAGAAGCCCCTATTGTTGGCGCTGACAGTAAATCTCTTTGC CGTTCCATTCGTAATCTTGGTAAAGTTGATCCTATTTTGGTATCAGATACTTCGCAACTA GGCGATGTTCTCGATCAAATTATTCAAGATGGCGATTTGATTTTGGCACAAGGTGCTGGT AGCGTAAGTAAAATTTCTCGTGGCTTGGCTGAATCTTGGAAGAATTAA PF02875 Mur_ligase_C PF08245 Mur_ligase_M PF01225 Mur_ligase component cell component intracellular component cytoplasm function purine nucleotide binding function adenyl nucleotide binding function ligase activity, forming carbon-nitrogen bonds function acid-amino acid ligase activity function UDP-N-acetylmuramate-L-alanine ligase activity function catalytic activity function ATP binding function ligase activity function binding function nucleotide binding process peptidoglycan metabolism process physiological process process peptidoglycan biosynthesis process cellular physiological process process cell organization and biogenesis process biosynthesis process external encapsulating structure organization and biogenesis process carbohydrate metabolism process development process cell wall organization and biogenesis process cell wall organization and biogenesis (sensu Bacteria) process cell division process cell wall biosynthesis (sensu Bacteria) process morphogenesis process cellular morphogenesis process metabolism process regulation of cell shape process macromolecule metabolism process cellular carbohydrate metabolism "
drug:Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine-D-Glutamate	" experimental This compound belongs to the glycopeptides and derivatives. These are compounds in which a carbohydrate component is linked to a peptide/protein component. Glycopeptides and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrimidine Nucleotide Sugars Pyrimidine Ribonucleoside Diphosphates Mixed Pentose/Hexose Disaccharides N-acyl-alpha-hexosamines Disaccharide Phosphates N-acyl-alpha Amino Acids Alpha Amino Acid Amides Organic Pyrophosphates Amino Fatty Acids Pyrimidones Organophosphate Esters Oxanes Hydropyrimidines Dicarboxylic Acids and Derivatives Organic Phosphoric Acids Tetrahydrofurans Oxolanes Secondary Carboxylic Acid Amides Secondary Alcohols 1,2-Diols Polyamines Carboxylic Acids Enolates Ethers Primary Alcohols pyrimidine nucleotide sugar pyrimidine ribonucleoside diphosphate mixed pentose/hexose disaccharide disaccharide phosphate n-acyl-alpha-hexosamine n-acyl-alpha-amino acid n-glycosyl compound glycosyl compound n-acyl-alpha amino acid or derivative alpha-amino acid amide glucosamine disaccharide alpha-amino acid or derivative organic pyrophosphate amino sugar pyrimidone hydropyrimidine pyrimidine saccharide dicarboxylic acid derivative oxane organic phosphate phosphoric acid ester oxolane tetrahydrofuran secondary alcohol polyol secondary carboxylic acid amide carboxamide group 1,2-diol ether polyamine primary alcohol enolate carboxylic acid organonitrogen compound alcohol amine logP -1.2 ALOGPS logS -2 ALOGPS Water Solubility 9.13e+00 g/l ALOGPS logP -6 ChemAxon IUPAC Name (2R)-2-[(2S)-2-[(2R)-2-{[(2R,3S,4S,5R,6S)-2-({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]pentanedioic acid ChemAxon Traditional IUPAC Name (2R)-2-[(2S)-2-[(2R)-2-{[(2R,3S,4S,5R,6S)-2-[({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]pentanedioic acid ChemAxon Molecular Weight 879.6082 ChemAxon Monoisotopic Weight 879.182405731 ChemAxon SMILES C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O ChemAxon Molecular Formula C28H43N5O23P2 ChemAxon InChI InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14-,15-,18-,19-,20-,21+,22-,25+,27+/m0/s1 ChemAxon InChIKey InChIKey=OJZCATPXPWFLHF-OVXNVHGFSA-N ChemAxon Polar Surface Area (PSA) 422.21 ChemAxon Refractivity 178.27 ChemAxon Polarizability 77.12 ChemAxon Rotatable Bond Count 20 ChemAxon H Bond Acceptor Count 20 ChemAxon H Bond Donor Count 12 ChemAxon pKa (strongest acidic) 1.73 ChemAxon Physiological Charge -4 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon ChEBI 46143 PubChem Compound 46936346 PubChem Substance 46505208 PDB UAG BE0001538 UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase Cell wall/membrane/envelope biogenesis Cell wall formation. Diaminopimelic acid adding enzyme murE Cytoplasm (Probable) None 5.53 53344.0 Escherichia coli (strain K12) GenBank Gene Database X55814 GenBank Protein Database 296014 UniProtKB P22188 UniProt Accession MURE_ECOLI EC 6.3.2.13 Meso- diaminopimelate-adding enzyme UDP-MurNAc-tripeptide synthetase UDP-N-acetylmuramyl-tripeptide synthetase >UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase MADRNLRDLLAPWVPDAPSRALREMTLDSRVAAAGDLFVAVVGHQADGRRYIPQAIAQGV AAIIAEAKDEATDGEIREMHGVPVIYLSQLNERLSALAGRFYHEPSDNLRLVGVTGTNGK TTTTQLLAQWSQLLGEISAVMGTVGNGLLGKVIPTENTTGSAVDVQHELAGLVDQGATFC AMEVSSHGLVQHRVAALKFAASVFTNLSRDHLDYHGDMEHYEAAKWLLYSEHHCGQAIIN ADDEVGRRWLAKLPDAVAVSMEDHINPNCHGRWLKATEVNYHDSGATIRFSSSWGDGEIE SHLMGAFNVSNLLLALATLLALGYPLADLLKTAARLQPVCGRMEVFTAPGKPTVVVDYAH TPDALEKALQAARLHCAGKLWCVFGCGGDRDKGKRPLMGAIAEEFADVAVVTDDNPRTEE PRAIINDILAGMLDAGHAKVMEGRAEAVTCAVMQAKENDVVLVAGKGHEDYQIVGNQRLD YSDRVTVARLLGVIA >1488 bp GTGGCAGATCGTAATTTGCGCGACCTTCTTGCTCCGTGGGTGCCAGACGCACCTTCGCGA GCACTGCGAGAGATGACACTCGACAGCCGTGTGGCTGCGGCGGGCGATCTCTTTGTAGCT GTAGTAGGTCATCAGGCGGACGGGCGTCGATATATCCCGCAGGCGATAGCGCAAGGTGTG GCTGCCATTATTGCAGAGGCGAAAGATGAGGCGACCGATGGTGAAATCCGTGAAATGCAC GGCGTACCGGTCATCTATCTCAGCCAGCTCAACGAGCGTTTATCTGCACTGGCGGGCCGC TTTTACCATGAACCCTCTGACAATTTACGTCTCGTGGGCGTAACGGGCACCAACGGCAAA ACCACGACTACCCAGCTGTTGGCGCAGTGGAGCCAACTGCTTGGCGAAATCAGCGCGGTA ATGGGCACCGTTGGTAACGGCCTGCTGGGGAAAGTGATCCCGACAGAAAATACAACCGGT TCGGCAGTCGATGTTCAGCATGAGCTGGCGGGGCTGGTGGATCAGGGCGCGACGTTTTGC GCAATGGAAGTTTCCTCCCACGGGCTGGTACAGCACCGTGTGGCGGCATTGAAATTTGCG GCGTCGGTCTTTACCAACTTAAGCCGCGATCACCTTGATTATCATGGTGATATGGAACAC TACGAAGCCGCGAAATGGCTGCTTTATTCTGAGCATCATTGCGGTCAGGCGATTATTAAC GCCGACGATGAAGTGGGCCGCCGCTGGCTGGCAAAACTGCCGGACGCGGTTGCGGTATCA ATGGAAGATCATATTAATCCGAACTGTCACGGACGCTGGTTGAAAGCGACCGAAGTGAAC TATCACGACAGCGGTGCGACGATTCGCTTTAGCTCAAGTTGGGGCGATGGCGAAATTGAA AGCCATCTGATGGGCGCTTTTAACGTCAGCAACCTGCTGCTCGCGCTGGCGACACTGTTG GCACTCGGCTATCCACTGGCTGATCTGCTGAAAACCGCCGCGCGTCTGCAACCGGTTTGC GGACGTATGGAAGTGTTCACTGCGCCAGGCAAACCGACGGTGGTGGTGGATTACGCGCAT ACGCCGGATGCACTGGAAAAAGCCTTACAGGCGGCGCGTCTGCACTGTGCGGGCAAGCTG TGGTGTGTCTTTGGCTGTGGTGGCGATCGCGATAAAGGTAAGCGTCCACTGATGGGCGCA ATTGCCGAAGAGTTTGCTGACGTGGCGGTGGTGACGGACGATAACCCGCGTACCGAAGAA CCGCGTGCCATCATCAACGATATTCTGGCGGGAATGTTAGATGCCGGACATGCCAAAGTG ATGGAAGGCCGTGCTGAAGCGGTGACTTGCGCCGTTATGCAGGCTAAAGAGAATGATGTG GTACTGGTCGCGGGCAAAGGCCATGAAGATTACCAGATTGTTGGCAATCAGCGTCTGGAC TACTCCGATCGCGTCACGGTGGCGCGTCTGCTGGGGGTGATTGCATGA PF02875 Mur_ligase_C PF08245 Mur_ligase_M PF01225 Mur_ligase component cell component intracellular component cytoplasm function catalytic activity function ATP binding function ligase activity function binding function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function ligase activity, forming carbon-nitrogen bonds function acid-amino acid ligase activity process development process cell wall organization and biogenesis process cell division process cell wall organization and biogenesis (sensu Bacteria) process morphogenesis process cell wall biosynthesis (sensu Bacteria) process cellular morphogenesis process regulation of cell shape process metabolism process macromolecule metabolism process cellular carbohydrate metabolism process peptidoglycan metabolism process physiological process process peptidoglycan biosynthesis process cellular physiological process process cell organization and biogenesis process biosynthesis process external encapsulating structure organization and biogenesis process carbohydrate metabolism BE0001258 UDP-N-acetylmuramoylalanine--D-glutamate ligase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-N-acetylmuramoylalanine--D-glutamate ligase Cell wall/membrane/envelope biogenesis Cell wall formation. Catalyzes the addition of glutamate to the nucleotide precursor UDP-N-acetylmuramoyl-L-alanine (UMA) murD Cytoplasm None 4.96 46974.0 Escherichia coli (strain K12) GenBank Gene Database X51584 GenBank Protein Database 42060 UniProtKB P14900 UniProt Accession MURD_ECOLI D-glutamic acid- adding enzyme EC 6.3.2.9 UDP-N- acetylmuramoyl-L-alanyl-D-glutamate synthetase >UDP-N-acetylmuramoylalanine--D-glutamate ligase MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLND EWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVT TLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNV TEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHL NHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGL PHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYL NGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQF KNFEQRGNEFARLAKELG >1317 bp ATGGCTGATTATCAGGGTAAAAATGTCGTCATTATCGGCCTGGGCCTCACCGGGCTTTCC TGCGTGGACTTTTTCCTCGCTCGCGGTGTGACGCCGCGCGTTATGGATACGCGTATGACA CCGCCTGGCCTGGATAAATTACCCGAAGCCGTAGAACGCCACACGGGCAGTCTGAATGAT GAATGGCTGATGGCGGCAGATCTGATTGTCGCCAGTCCCGGTATTGCACTGGCGCATCCA TCCTTAAGCGCTGCCGCTGATGCCGGAATCGAAATCGTTGGCGATATCGAGCTGTTCTGT CGCGAAGCACAAGCACCGATTGTGGCGATTACCGGTTCTAACGGCAAAAGCACGGTCACC ACGCTAGTGGGTGAAATGGCGAAAGCGGCGGGGGTTAACGTTGGTGTGGGTGGCAATATT GGCCTGCCTGCGTTGATGCTACTGGATGATGAGTGTGAACTGTACGTGCTGGAACTGTCG AGCTTCCAGCTGGAAACCACCTCCAGCTTACAGGCGGTAGCAGCGACCATTCTGAACGTG ACTGAAGATCATATGGATCGCTATCCGTTTGGTTTACAACAGTATCGTGCAGCAAAACTG CGCATTTACGAAAACGCGAAAGTTTGCGTGGTTAATGCTGATGATGCCTTAACAATGCCG ATTCGCGGTGCGGATGAACGCTGCGTCAGCTTTGGCGTCAACATGGGTGACTATCACCTG AATCATCAGCAGGGCGAAACCTGGCTGCGGGTTAAAGGCGAGAAAGTGCTGAATGTGAAA GAGATGAAACTTTCCGGGCAGCATAACTACACCAATGCGCTGGCGGCGCTGGCGCTGGCA GATGCTGCAGGGTTACCGCGTGCCAGCAGCCTGAAAGCGTTAACCACATTCACTGGTCTG CCGCATCGCTTTGAAGTTGTGCTGGAGCATAACGGCGTACGTTGGATTAACGATTCGAAA GCGACCAACGTCGGCAGTACGGAAGCGGCGCTGAATGGCCTGCACGTAGACGGCACACTG CATTTGTTGCTGGGTGGCGATGGTAAATCGGCGGACTTTAGCCCACTGGCGCGTTACCTG AATGGCGATAACGTACGTCTGTATTGTTTCGGTCGTGACGGCGCGCAGCTGGCGGCGCTA CGCCCGGAAGTGGCAGAACAAACCGAAACTATGGAACAGGCGATGCGCTTGCTGGCTCCG CGTGTTCAGCCGGGCGATATGGTTCTGCTCTCCCCAGCCTGTGCCAGCCTTGATCAGTTC AAGAACTTTGAACAACGAGGCAATGAGTTTGCCCGTCTGGCGAAGGAGTTAGGTTGA PF02875 Mur_ligase_C PF08245 Mur_ligase_M component cell component intracellular component cytoplasm function adenyl nucleotide binding function ligase activity, forming carbon-nitrogen bonds function acid-amino acid ligase activity function catalytic activity function ATP binding function ligase activity function UDP-N-acetylmuramoylalanine-D-glutamate ligase activity function binding function nucleotide binding function purine nucleotide binding process cellular physiological process process cell organization and biogenesis process biosynthesis process external encapsulating structure organization and biogenesis process carbohydrate metabolism process development process cell wall organization and biogenesis process cell division process cell wall organization and biogenesis (sensu Bacteria) process morphogenesis process cell wall biosynthesis (sensu Bacteria) process cellular morphogenesis process regulation of cell shape process metabolism process macromolecule metabolism process cellular carbohydrate metabolism process peptidoglycan metabolism process physiological process process peptidoglycan biosynthesis "
drug:Uridine-5'-Monophosphate	"5&#39;-Uridylic acid. A uracil nucleotide containing one phosphate group esterified to the sugar moiety in the 2&#39;, 3&#39; or 5&#39; position. [PubChem]"
drug:Uridine-5'-Monophosphate 2-Deoxy-2-Fluoro-Galactopyranosyl-Monophosphate Ester	" experimental This compound belongs to the pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Pyrimidine Nucleotide Sugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pyrimidine Ribonucleoside Diphosphates Mixed Pentose/Hexose Disaccharides Disaccharide Phosphates Organic Pyrophosphates Pyrimidones Organic Phosphoric Acids Hydropyrimidines Oxanes Organophosphate Esters Oxolanes Tetrahydrofurans Secondary Alcohols Fluorohydrins 1,2-Diols Polyamines Ethers Primary Alcohols Alkyl Fluorides Organofluorides mixed pentose/hexose disaccharide disaccharide phosphate disaccharide organic pyrophosphate pyrimidone hydropyrimidine organic phosphate oxane phosphoric acid ester pyrimidine oxolane tetrahydrofuran secondary alcohol halohydrin 1,2-diol fluorohydrin polyamine ether primary alcohol alcohol organohalogen amine organofluoride organonitrogen compound alkyl halide alkyl fluoride logP -0.94 ALOGPS logS -1.4 ALOGPS Water Solubility 2.17e+01 g/l ALOGPS logP -4.1 ChemAxon IUPAC Name [({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid ChemAxon Traditional IUPAC Name {[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid ChemAxon Molecular Weight 568.2928 ChemAxon Monoisotopic Weight 568.050683927 ChemAxon SMILES OC[C@H]1O[C@@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@H](F)[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C15H23FN2O16P2 ChemAxon InChI InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6+,8-,9-,10+,11-,12-,13-,14+/m1/s1 ChemAxon InChIKey InChIKey=NGTCPFGWXMBZEP-IRCXUGDUSA-N ChemAxon Polar Surface Area (PSA) 271.31 ChemAxon Refractivity 104.76 ChemAxon Polarizability 45.75 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 13 ChemAxon H Bond Donor Count 8 ChemAxon pKa (strongest acidic) 1.73 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936545 PubChem Substance 46509153 PDB UPF BE0002699 Glycosyl transferase Neisseria meningitidis unknown Glycosyl transferase Involved in transferase activity, transferring hexosyl groups lgtC None 7.8 35744.0 Neisseria meningitidis GenBank Gene Database U65788 UniProtKB P96945 UniProt Accession P96945_NEIME >Glycosyl transferase MDIVFAADDNYAAYLCVAAKSVEAAHPDTEIRFHVLDAGISEANRAAVAANLRGGGGNIR FIDVNPEDFAGFPLNIRHISITTYARLKLGEYIADCDKVLYLDIDVLVRDSLTPLWDTDL GDNWLGACIDLFVERQEGYKQKIGMADGEYYFNAGVLLINLKKWRRHDIFKMSCEWVEQY KDVMQYQDQDILNGLFKGGVCYANSRFNFMPTNYAFMANWFASRHTDPLYRDRTNTVMPV AVSHYCGSAKPWHRDCTAWGAERFTELGGSLTTVPEEWRGKLAVPHRMFSTKRMLQRWRR KLSARFLRKIY >936 bp ATGGACATCGTATTTGCGGCAGACGACAACTATGCCGCCTATCTTTGCGTTGCGGCAAAA AGCGTGGAAGCGGCCCATCCCGATACGGAAATCAGGTTCCACGTCCTCGATGCCGGCATC AGTGAGGCAAACCGGGCGGCGGTTGCCGCCAATTTGCGGGGGGGGGGGGGTAATATCCGC TTTATAGACGTAAACCCCGAAGATTTCGCCGGCTTCCCCTTAAACATCAGGCACATTTCC ATTACGACTTATGCCCGCCTGAAATTGGGCGAATACATTGCCGATTGCGATAAAGTCCTG TATCTGGATATAGACGTATTGGTCAGGGACAGCCTGACGCCCTTATGGGATACCGATTTG GGCGATAACTGGCTTGGCGCGTGCATTGATTTATTTGTCGAAAGGCAGGAAGGCTACAAA CAAAAAATCGGTATGGCGGACGGCGAATATTATTTCAATGCCGGCGTATTGCTGATCAAC CTGAAAAAGTGGCGGCGGCACGATATTTTCAAAATGTCCTGCGAATGGGTGGAACAATAC AAGGACGTGATGCAATATCAGGATCAGGACATTTTGAACGGGCTGTTTAAAGGCGGGGTG TGTTATGCGAACAGCCGTTTCAACTTTATGCCGACCAATTATGCCTTTATGGCGAACTGG TTTGCGTCCCGCCATACCGACCCGCTTTACCGCGACCGTACCAATACGGTGATGCCCGTC GCCGTCAGCCATTATTGCGGCTCGGCAAAGCCGTGGCACAGGGACTGCACCGCGTGGGGT GCGGAACGTTTCACAGAGTTGGGCGGCAGCCTGACGACCGTTCCCGAAGAATGGCGCGGC AAACTTGCCGTCCCGCACCGTATGTTTTCGACAAAGCGTATGCTTCAAAGATGGCGCAGA AAGCTGTCTGCCAGATTCTTACGCAAGATTTATTGA PF01501 Glyco_transf_8 function transferase activity, transferring hexosyl groups function catalytic activity function transferase activity function transferase activity, transferring glycosyl groups process macromolecule biosynthesis process carbohydrate biosynthesis process physiological process process metabolism process macromolecule metabolism BE0002871 LgtC Neisseria meningitidis unknown LgtC Involved in transferase activity, transferring hexosyl groups lgtC None 8.05 35738.0 Neisseria meningitidis GenBank Gene Database AF355193 UniProtKB Q93EK7 UniProt Accession Q93EK7_NEIME >LgtC MDIVFAADDNYAAYLCVAAKSVEAAHPDTEIRFHVLDAGISEANRAAVAANLRGGGGNIR FIDVNPEDFAGFPLNIRHISITTYARLKLGEYIADCDKVLYLDIDVLVRDSLTPLWDTDL GDNWLGACIDLFVERQEGYKQKIGMADGEYYFNAGVLLINLKKWRRHDIFKMSCEWVEQY KDVMQYQDQDILNGLFKGGVCYANSRFNFMPTNYAFMANRFASRHTDPLYRDRTNTVMPV AVSHYCGPAKPWHRDCTAWGAERFTELAGSLTTVPEEWRGKLAVPHRMFSTKRMLQRWRR KLSARFLRKIY >936 bp ATGGACATCGTATTTGCGGCAGACGACAACTATGCCGCCTATCTTTGCGTTGCGGCAAAA AGCGTGGAAGCGGCCCATCCCGATACGGAAATCAGGTTCCACGTCCTCGATGCCGGCATC AGTGAGGCAAACCGGGCGGCGGTTGCCGCCAATTTGCGGGGGGGGGGGGGTAATATCCGC TTTATAGACGTAAACCCCGAAGATTTCGCCGGCTTCCCCTTAAACATCAGGCACATTTCC ATTACGACTTATGCCCGCCTGAAATTGGGCGAATACATTGCCGATTGCGATAAAGTCCTG TATCTGGATATAGACGTATTGGTCAGGGACAGCCTGACGCCCTTATGGGATACCGATTTG GGCGATAACTGGCTTGGCGCGTGCATTGATTTGTTTGTCGAAAGGCAGGAAGGCTACAAA CAAAAAATCGGTATGGCGGACGGCGAATATTATTTCAATGCCGGCGTATTGCTGATCAAC CTGAAAAAGTGGCGGCGGCACGATATTTTCAAAATGTCCTGCGAATGGGTGGAACAATAC AAGGACGTGATGCAATATCAGGATCAGGACATTTTGAACGGGCTGTTTAAAGGCGGGGTG TGTTATGCGAACAGCCGTTTCAACTTTATGCCGACCAATTATGCCTTTATGGCGAACAGG TTTGCGTCCCGCCATACCGACCCGCTTTACCGCGACCGTACCAATACGGTGATGCCCGTC GCCGTCAGCCATTATTGCGGCCCGGCAAAGCCGTGGCACAGGGACTGCACCGCGTGGGGT GCGGAACGTTTCACAGAGTTGGCGGGCAGCCTGACGACCGTTCCCGAAGAATGGCGCGGC AAACTTGCCGTCCCGCACCGTATGTTTTCGACAAAGCGTATGCTTCAAAGATGGCGCAGA AAGCTGTCTGCCAGATTCTTACGCAAGATTTATTGA PF01501 Glyco_transf_8 function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function catalytic activity process metabolism process macromolecule metabolism process macromolecule biosynthesis process carbohydrate biosynthesis process physiological process "
drug:Uridine-5'-Monophosphate Glucopyranosyl-Monophosphateester	"A key intermediate in carbohydrate metabolism. Serves as a precursor of glycogen, can be metabolized into UDPgalactose and UDPglucuronic acid which can then be incorporated into polysaccharides as galactose and glucuronic acid. Also serves as a precursor of sucrose lipopolysaccharides, and glycosphingolipids. [PubChem]"
drug:Uridine-Diphosphate-N-Acetylgalactosamine	" experimental This compound belongs to the pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Pyrimidine Nucleotide Sugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pyrimidine Ribonucleoside Diphosphates Mixed Pentose/Hexose Disaccharides N-acyl-alpha-hexosamines Disaccharide Phosphates Organic Pyrophosphates Pyrimidones Organic Phosphoric Acids Hydropyrimidines Oxanes Organophosphate Esters Tetrahydrofurans Oxolanes Secondary Carboxylic Acid Amides Secondary Alcohols 1,2-Diols Primary Alcohols Enolates Polyamines Carboxylic Acids Ethers mixed pentose/hexose disaccharide n-acyl-alpha-hexosamine disaccharide phosphate glucosamine disaccharide amino sugar organic pyrophosphate pyrimidone organic phosphate phosphoric acid ester oxane hydropyrimidine pyrimidine tetrahydrofuran oxolane 1,2-diol secondary alcohol secondary carboxylic acid amide carboxamide group primary alcohol carboxylic acid carboxylic acid derivative ether polyamine enolate alcohol amine organonitrogen compound logP -1.4 ALOGPS logS -1.7 ALOGPS Water Solubility 1.14e+01 g/l ALOGPS logP -5.3 ChemAxon IUPAC Name [({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid ChemAxon Traditional IUPAC Name {[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid ChemAxon Molecular Weight 607.3537 ChemAxon Monoisotopic Weight 607.081569477 ChemAxon SMILES CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O ChemAxon Molecular Formula C17H27N3O17P2 ChemAxon InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 ChemAxon InChIKey InChIKey=LFTYTUAZOPRMMI-NESSUJCYSA-N ChemAxon Polar Surface Area (PSA) 300.41 ChemAxon Refractivity 117.56 ChemAxon Polarizability 51.05 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 14 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 1.74 ChemAxon pKa (strongest basic) -3.5 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 23700 PubChem Substance 46508676 PDB UD2 BE0004629 Exostosin-like 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Exostosin-like 2 EXTL2 Human UniProtKB Q9UBQ6 UniProt Accession EXTL2_HUMAN BE0001429 UDP-N-acetylhexosamine pyrophosphorylase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-N-acetylhexosamine pyrophosphorylase Involved in nucleotidyltransferase activity Converts UDP and GlcNAc-1-P into UDP-GlcNAc, and UDP and GalNAc-1-P into UDP-GalNAc. Isoform AGX1 has 2 to 3 times higher activity towards GalNAc-1-P, while isoform AGX2 has 8 times more activity towards GlcNAc-1-P UAP1 1q23.3 Cytoplasm. Note=In spermatozoa, localized to the principal piece of the tail, the neck region of the None 6.29 58770.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12457 GenAtlas UAP1 GeneCards UAP1 GenBank Gene Database S73498 GenBank Protein Database 7717462 UniProtKB Q16222 UniProt Accession UAP1_HUMAN AGX AGX-1 Antigen X EC 2.7.7.- EC 2.7.7.23 Sperm- associated antigen 2 UDP-N-acetylglucosamine pyrophosphorylase >UDP-N-acetylhexosamine pyrophosphorylase MNINDLKLTLSKAGQEHLLRFWNELEEAQQVELYAELQAMNFEELNFFFQKAIEGFNQSS HQKNVDARMEPVPREVLGSATRDQDQLQAWESEGLFQISQNKVAVLLLAGGQGTRLGVAY PKGMYDVGLPSRKTLFQIQAERILKLQQVAEKYYGNKCIIPWYIMTSGRTMESTKEFFTK HKYFGLKKENVIFFQQGMLPAMSFDGKIILEEKNKVSMAPDGNGGLYRALAAQNIVEDME QRGIWSIHVYCVDNILVKVADPRFIGFCIQKGADCGAKVVEKTNPTEPVGVVCRVDGVYQ VVEYSEISLATAQKRSSDGRLLFNAGNIANHFFTVPFLRDVVNVYEPQLQHHVAQKKIPY VDTQGQLIKPDKPNGIKMEKFVFDIFQFAKKFVVYEVLREDEFSPLKNADSQNGKDNPTT ARHALMSLHHCWVLNAGGHFIDENGSRLPAIPRSATNGKSETITADVNHNLKDANDVPIQ CEISPLISYAGEGLESYVADKEFHAPLIIDENGVHELVKNGI >1518 bp ATGAACATTAATGACCTCAAACTCACGTTGTCCAAAGCTGGGCAAGAGCACCTACTACGT TTCTGGAATGAGCTTGAAGAAGCCCAACAGGTAGAACTTTATGCAGAGCTCCAGGCCATG AACTTTGAGGAGCTGAACTTCTTTTTCCAAAAGGCCATTGAAGGTTTTAACCAGTCTTCT CACCAAAAGAATGTGGATGCACGAATGGAACCTGTGCCTCGAGAGGTATTAGGCAGTGCT ACAAGGGATCAAGATCAGCTCCAGGCCTGGGAAAGTGAAGGACTTTTCCAGATTTCTCAG AATAAAGTAGCAGTTCTTCTTCTAGCTGGTGGGCAGGGGACAAGACTCGGCGTTGCATAT CCTAAGGGGATGTATGATGTTGGTTTGCCATCCCGTAAGACACTTTTTCAGATTCAAGCA GAGCGTATCCTGAAGCTACAGCAGGTTGCTGAAAAATATTATGGCAACAAATGCATTATT CCATGGTATATAATGACCAGTGGCAGAACAATGGAATCTACAAAGGAGTTCTTCACCAAG CACAAGTACTTTGGTTTAAAAAAAGAGAATGTAATCTTTTTTCAGCAAGGAATGCTCCCC GCCATGAGTTTTGATGGGAAAATTATTTTGGAAGAGAAGAACAAAGTTTCTATGGCTCCA GATGGGAATGGTGGTCTTTATCGGGCACTTGCAGCCCAGAATATTGTGGAGGATATGGAG CAAAGAGGCATTTGGAGCATTCATGTCTATTGTGTTGACAACATATTAGTAAAAGTGGCA GACCCACGGTTCATTGGATTTTGCATTCAGAAAGGAGCAGACTGTGGAGCAAAGGTGGTA GAGAAAACGAACCCTACAGAACCAGTTGGAGTGGTTTGCCGAGTGGATGGAGTTTACCAG GTGGTAGAATATAGTGAGATTTCCCTGGCAACAGCTCAAAAACGAAGCTCAGACGGACGA CTGCTGTTCAATGCGGGGAACATTGCCAACCATTTCTTCACTGTACCATTTCTGAGAGAT GTTGTCAATGTTTATGAACCTCAGTTGCAGCACCATGTGGCTCAAAAGAAGATTCCTTAT GTGGATACCCAAGGACAGTTAATTAAGCCAGACAAACCCAATGGAATAAAGATGGAAAAA TTTGTCTTTGACATCTTCCAGTTTGCAAAGAAGTTTGTGGTATATGAAGTATTGCGAGAA GATGAGTTTTCCCCACTAAAGAATGCTGATAGTCAGAATGGGAAAGACAACCCTACTACT GCAAGGCATGCTTTGATGTCCCTTCATCATTGCTGGGTCCTCAATGCAGGGGGCCATTTC ATAGATGAAAATAGCTCTCGCCTTCCAGCAATTCCCCGCTTGAAGGATGCCAATGATGTA CCAATCCAATGTGAAATCTCTCCTCTTATCTCCTATGCTGGAGAAGGATTAGAAAGTTAT GTGGCAGATAAAGAATTCCATGCACCTCTAATCATCGATGAGAATGGAGTTCATGAGCTG GTGAAAAATGGTATTTGA PF01704 UDPGP function nucleotidyltransferase activity function catalytic activity function transferase activity function transferase activity, transferring phosphorus-containing groups process physiological process process metabolism BE0001521 UDP-glucose 4-epimerase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-glucose 4-epimerase Cell wall/membrane/envelope biogenesis Catalyzes two distinct but analogous reactions:the epimerization of UDP-glucose to UDP-galactose and the epimerization of UDP-N-acetylglucosamine to UDP-N- acetylgalactosamine GALE 1p36-p35 None 6.71 38282.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4116 GenAtlas GALE GeneCards GALE GenBank Gene Database L41668 GenBank Protein Database 1119217 UniProtKB Q14376 UniProt Accession GALE_HUMAN EC 5.1.3.2 Galactowaldenase UDP-galactose 4-epimerase >UDP-glucose 4-epimerase MAEKVLVTGGAGYIGSHTVLELLEAGYLPVVIDNFHNAFRGGGSLPESLRRVQELTGRSV EFEEMDILDQGALQRLFKKYSFMAVIHFAGLKAVGESVQKPLDYYRVNLTGTIQLLEIMK AHGVKNLVFSSSATVYGNPQYLPLDEAHPTGGCTNPYGKSKFFIEEMIRDLCQADKTWNA VLLRYFNPTGAHASGCIGEDPQGIPNNLMPYVSQVAIGRREALNVFGNDYDTEDGTGVRD YIHVVDLAKGHIAALRKLKEQCGCRIYNLGTGTGYSVLQMVQAMEKASGKKIPYKVVARR EGDVAACYANPSLAQEELGWTAALGLDRMCEDLWRWQKQNPSGFGTQA >1047 bp ATGGCAGAGAAGGTGCTGGTAACAGGTGGGGCTGGCTACATTGGCAGCCACACGGTGCTG GAGCTGCTGGAGGCTGGCTACTTGCCTGTGGTCATCGATAACTTCCATAATGCCTTCCGT GGAGGGGGCTCCCTGCCTGAGAGCCTGCGGCGGGTCCAGGAGCTGACAGGCCGCTCTGTG GAGTTTGAGGAGATGGACATTTTGGACCAGGGAGCCCTACAGCGTCTCTTCAAAAAGTAC AGCTTTATGGCGGTCATCCACTTTGCGGGGCTCAAGGCCGTGGGCGAGTCGGTGCAGAAG CCTCTGGATTATTACAGAGTTAACCTGACCGGGACCATCCAGCTTCTGGAGATCATGAAG GCCCACGGGGTGAAGAACCTGGTGTTCAGCAGCTCAGCCACTGTGTACGGGAACCCCCAG TACCTGCCCCTTGATGAGGCCCACCCCACGGGTGGTTGTACCAACCCTTACGGCAAGTCC AAGTTCTTCATCGAGGAAATGATCCGGGACCTGTGCCAGGCAGACAAGACTTGGAACGTA GTGCTGCTGCGCTATTTCAACCCCACAGGTGCCCATGCCTCTGGCTGCATTGGTGAGGAT CCCCAGGGCATACCCAACAACCTCATGCCTTATGTCTCCCAGGTGGCGATCGGGCGACGG GAGGCCCTGAATGTCTTTGGCAATGACTATGACACAGAGGATGGCACAGGTGTCCGGGAT TACATCCATGTCGTGGATCTGGCCAAGGGCCACATTGCAGCCTTAAGGAAGCTGAAAGAA CAGTGTGGCTGCCGGATCTACAACCTGGGCACGGGCACAGGCTATTCAGTGCTGCAGATG GTCCAGGCTATGGAGAAGGCCTCTGGGAAGAAGATCCCGTACAAGGTGGTGGCACGGCGG GAAGGTGATGTGGCAGCCTGTTACGCCAACCCCAGCCTGGCCCAAGAGGAGCTGGGGTGG ACAGCAGCCTTAGGGCTGGACAGGATGTGTGAGGATCTCTGGCGCTGGCAGAAGCAGAAT CCTTCAGGCTTTGGCACGCAAGCCTGA PF01370 Epimerase function catalytic activity function NAD binding function racemase and epimerase activity function cofactor binding function racemase and epimerase activity, acting on carbohydrates and derivatives function coenzyme binding function UDP-glucose 4-epimerase activity function isomerase activity function binding process hexose metabolism process metabolism process cellular metabolism process nucleotide-sugar metabolism process macromolecule metabolism process galactose metabolism process carbohydrate metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process alcohol metabolism process physiological process process monosaccharide metabolism BE0001428 UDP-N-acetylglucosamine 2-epimerase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-N-acetylglucosamine 2-epimerase Cell wall/membrane/envelope biogenesis Catalyzes the reversible epimerization at C-2 of UDP-N- acetylglucosamine (UDP-GlcNAc) and thereby provides bacteria with UDP-N-acetylmannosamine (UDP-ManNAc), the activated donor of ManNAc residues. Also involved in bacteriophage N4 adsorption wecB Cytoplasm None 6.32 42245.0 Escherichia coli (strain K12) GenBank Gene Database M87049 GenBank Protein Database 148189 UniProtKB P27828 UniProt Accession WECB_ECOLI Bacteriophage N4 adsorption protein C EC 5.1.3.14 UDP-GlcNAc-2- epimerase >UDP-N-acetylglucosamine 2-epimerase MKVLTVFGTRPEAIKMAPLVHALAKDPFFEAKVCVTAQHREMLDQVLKLFSIVPDYDLNI MQPGQGLTEITCRILEGLKPILAEFKPDVVLVHGDTTTTLATSLAAFYQRIPVGHVEAGL RTGDLYSPWPEEANRTLTGHLAMYHFSPTETSRQNLLRENVADSRIFITGNTVIDALLWV RDQVMSSDKLRSELAANYPFIDPDKKMILVTGHRRESFGRGFEEICHALADIATTHQDIQ IVYPVHLNPNVREPVNRILGHVKNVILIDPQEYLPFVWLMNHAWLILTDSGGIQEEAPSL GKPVLVMRDTTERPEAVTAGTVRLVGTDKQRIVEEVTRLLKDENEYQAMSRAHNPYGDGQ ACSRILEALKNNRISL >1131 bp GTGAAAGTACTGACTGTATTTGGTACGCGCCCGGAAGCCATCAAGATGGCGCCGTTGGTG CATGCGTTGGCAAAAGATCCTTTTTTTGAGGCTAAAGTTTGCGTCACTGCGCAGCATCGG GAGATGCTCGATCAGGTGCTGAAACTCTTTTCCATTGTACCTGACTACGATCTCAACATA ATGCAGCCAGGACAGGGCCTGACAGAGATAACCTGTCGGATTCTGGAAGGGCTAAAACCT ATTCTTGCCGAGTTCAAACCAGACGTCGTGCTGGTTCACGGCGATACGACGACGACGCTG GCAACCAGCCTGGCGGCGTTTTATCAGCGTATTCCTGTTGGTCACGTTGAGGCTGGTCTG CGCACGGGCGATCTCTATTCGCCGTGGCCGGAAGAGGCTAACCGTACATTGACCGGGCAT CTGGCGATGTATCACTTCTCTCCAACCGAAACTTCCCGGCAAAACTTGCTGCGTGAAAAC GTTGCGGATAGCCGAATCTTCATTACCGGTAATACAGTCATTGATGCACTGTTATGGGTG CGTGACCAGGTGATGAGCAGCGACAAGCTGCGTTCAGAACTGGCGGCAAATTACCCGTTT ATCGACCCCGATAAAAAGATGATTCTGGTGACCGGTCACAGGCGTGAGAGTTTCGGTCGT GGCTTTGAAGAAATCTGCCACGCGCTGGCAGACATCGCCACCACGCACCAGGACATCCAG ATTGTCTATCCGGTGCATCTCAACCCGAACGTCAGAGAACCGGTCAATCGCATTCTGGGG CATGTGAAAAATGTCATTCTGATCGATCCCCAGGAGTATTTACCGTTTGTCTGGCTGATG AACCACGCCTGGCTGATTTTGACCGACTCAGGCGGCATTCAGGAAGAAGCGCCTTCGCTG GGGAAACCTGTGCTGGTGATGCGCGATACCACTGAGCGTCCGGAAGCGGTGACGGCGGGT ACGGTGCGTCTGGTAGGCACGGATAAGCAGCGAATTGTCGAGGAAGTGACGCGTCTTTTA AAAGACGAAAACGAATATCAAGCTATGAGCCGCGCCCATAACCCGTATGGTGATGGTCAG GCATGCTCTCGCATTCTGGAAGCGTTAAAAAATAATCGGATATCACTATGA PF02350 Epimerase_2 function racemase and epimerase activity function catalytic activity function racemase and epimerase activity, acting on carbohydrates and derivatives function UDP-N-acetylglucosamine 2-epimerase activity function isomerase activity process nitrogen compound metabolism process UDP-N-acetylglucosamine metabolism process amine metabolism process amino sugar metabolism process glucosamine metabolism process physiological process process N-acetylglucosamine metabolism process metabolism process carbohydrate biosynthesis process macromolecule metabolism process macromolecule biosynthesis process polysaccharide biosynthesis process lipopolysaccharide biosynthesis BE0000214 Histo-blood group ABO system transferase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Histo-blood group ABO system transferase Involved in transferase activity, transferring hexosyl groups This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens:A, B, and H. A, B, and AB individuals express a glycosyltransferase activity that converts the H antigen to the A antigen (by addition of UDP-GalNAc) or to the B antigen (by addition of UDP-Gal), whereas O individuals lack such activity ABO 9q34.1-q34.2 Golgi apparatus; Golgi stack; Golgi stack membrane; single-pass type II membrane protein. Membrane-b 33-53 9.24 40934.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:79 GenAtlas ABO GeneCards ABO GenBank Gene Database J05175 GenBank Protein Database 340078 UniProtKB P16442 UniProt Accession BGAT_HUMAN A transferase) EC 2.4.1.37 EC 2.4.1.40 Fucosylglycoprotein 3-alpha- galactosyltransferase Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase Glycoprotein-fucosylgalactoside alpha- galactosyltransferase Histo-blood group A transferase Histo-blood group B transferase NAGAT >Histo-blood group ABO system transferase MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDH LQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTV FAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKR WQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSS REAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVW HDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP >1062 bp ATGGCCGAGGTGTTGCGGACGCTGGCCGGAAAACCAAAATGCCACGCACTTCGACCTATG ATCCTTTTCCTAATAATGCTTGTCTTGGTCTTGTTTGGTTACGGGGTCCTAAGCCCCAGA AGTCTAATGCCAGGAAGCCTGGAACGGGGGTTCTGCATGGCTGTTAGGGAACCTGACCAT CTGCAGCGCGTCTCGTTGCCAAGGATGGTCTACCCCCAGCCAAAGGTGCTGACACCGTGG AAGGATGTCCTCGTGGTGACCCCTTGGCTGGCTCCCATTGTCTGGGAGGGCACATTCAAC ATCGACATCCTCAACGAGCAGTTCAGGCTCCAGAACACCACCATTGGGTTAACTGTGTTT GCCATCAAGAAATACGTGGCTTTCCTGAAGCTGTTCCTGGAGACGGCGGAGAAGCACTTC ATGGTGGGCCACCGTGTCCACTACTATGTCTTCACCGACCAGCTGGCCGCGGTGCCCCGC GTGACGCTGGGGACCGGTCGGCAGCTGTCAGTGCTGGAGGTGCGCGCCTACAAGCGCTGG CAGGACGTGTCCATGCGCCGCATGGAGATGATCAGTGACTTCTGCGAGCGGCGCTTCCTC AGCGAGGTGGATTACCTGGTGTGCGTGGACGTGGACATGGAGTTCCGCGACCACGTGGGC GTGGAGATCCTGACTCCGCTGTTCGGCACCCTGCACCCCGGCTTCTACGGAAGCAGCCGG GAGGCCTTCACCTACGAGCGCCGGCCCCAGTCCCAGGCCTACATCCCCAAGGACGAGGGC GATTTCTACTACCTGGGGGGGTTCTTCGGGGGGTCGGTGCAAGAGGTGCAGCGGCTCACC AGGGCCTGCCACCAGGCCATGATGGTCGACCAGGCCAACGGCATCGAGGCCGTGTGGCAC GACGAGAGCCACCTGAACAAGTACCTGCTGCGCCACAAACCCACCAAGGTGCTCTCCCCC GAGTACTTGTGGGACCAGCAGCTGCTGGGCTGGCCCGCCGTCCTGAGGAAGCTGAGGTTC ACTGCGGTGCCCAAGAACCACCAGGCGGTCCGGAACCCGTGA PF03414 Glyco_transf_6 component cell component membrane function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function catalytic activity function transferase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism BE0001454 UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase Cell wall/membrane/envelope biogenesis Cell wall formation. Catalyzes the transfer of a GlcNAc subunit on undecaprenyl-pyrophosphoryl-MurNAc-pentapeptide (lipid intermediate I) to form undecaprenyl-pyrophosphoryl-MurNAc- (pentapeptide)GlcNAc (lipid intermediate II) murG Cell inner membrane; peripheral membrane protein None 10.32 37815.0 Escherichia coli (strain K12) GenBank Gene Database X52644 GenBank Protein Database 809684 UniProtKB P17443 UniProt Accession MURG_ECOLI EC 2.4.1.227 pentapeptide Undecaprenyl-PP-MurNAc-pentapeptide-UDPGlcNAc GlcNAc transferase >UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase MSGQGKRLMVMAGGTGGHVFPGLAVAHHLMAQGWQVRWLGTADRMEADLVPKHGIEIDFI RISGLRGKGIKALIAAPLRIFNAWRQARAIMKAYKPDVVLGMGGYVSGPGGLAAWSLGIP VVLHEQNGIAGLTNKWLAKIATKVMQAFPGAFPNAEVVGNPVRTDVLALPLPQQRLAGRE GPVRVLVVGGSQGARILNQTMPQVAAKLGDSVTIWHQSGKGSQQSVEQAYAEAGQPQHKV TEFIDDMAAAYAWADVVVCRSGALTVSEIAAAGLPALFVPFQHKDRQQYWNALPLEKAGA AKIIEQPQLSVDAVANTLAGWSRETLLTMAERARAASIPDATERVANEVSRVARA >1068 bp ATGAGTGGTCAAGGAAAGCGATTAATGGTGATGGCAGGCGGAACCGGTGGACATGTATTC CCGGGACTGGCGGTTGCGCACCATCTAATGGCTCAGGGTTGGCAAGTTCGCTGGCTGGGG ACTGCCGACCGTATGGAAGCGGACTTAGTGCCAAAACATGGCATCGAAATTGATTTCATT CGTATCTCTGGTCTGCGTGGAAAAGGTATAAAAGCACTGATAGCTGCCCCGCTGCGTATC TTCAACGCCTGGCGTCAGGCGCGGGCGATTATGAAAGCGTACAAACCTGACGTGGTGCTC GGTATGGGAGGCTACGTGTCAGGTCCAGGTGGTCTGGCCGCGTGGTCGTTAGGCATTCCG GTTGTACTTCATGAACAAAACGGTATTGCGGGCTTAACCAATAAATGGCTGGCGAAGATT GCCACCAAAGTGATGCAGGCGTTTCCAGGTGCTTTCCCTAATGCGGAAGTAGTGGGTAAC CCGGTGCGTACCGATGTGTTGGCGCTGCCGTTGCCGCAGCAACGTTTGGCTGGACGTGAA GGTCCGGTTCGTGTGCTGGTAGTGGGTGGTTCTCAGGGCGCACGCATTCTTAACCAGACA ATGCCGCAGGTTGCTGCGAAACTGGGTGATTCAGTCACTATCTGGCATCAGAGCGGCAAA GGTTCGCAACAATCCGTTGAACAGGCGTATGCCGAAGCGGGGCAACCGCAGCATAAAGTG ACGGAATTTATTGATGATATGGCGGCGGCGTATGCGTGGGCGGATGTCGTCGTTTGCCGC TCCGGTGCGTTAACGGTGAGTGAAATCGCCGCGGCAGGACTACCGGCGTTGTTTGTGCCG TTTCAACATAAAGACCGCCAGCAATACTGGAATGCGCTACCGCTGGAAAAAGCGGGCGCA GCCAAAATTATCGAGCAGCCACAGCTTAGCGTGGATGCTGTCGCCAACACCCTGGCCGGG TGGTCGCGAGAAACCTTATTAACCATGGCAGAACGCGCCCGCGCTGCATCCATTCCGGAT GCCACCGAGCGAGTGGCAAATGAAGTGAGCCGGGTTGCCCGGGCGTAA PF04101 Glyco_tran_28_C PF03033 Glyco_transf_28 component membrane component organelle membrane component organelle inner membrane component cell function undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase activity function catalytic activity function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function carbohydrate binding function UDP-glycosyltransferase activity function binding function acetylglucosaminyltransferase activity process lipid modification process metabolism process lipid glycosylation process macromolecule metabolism process nitrogen compound metabolism process biopolymer metabolism process amine metabolism process biopolymer modification process amino sugar metabolism process UDP-N-acetylgalactosamine metabolism process UDP-N-acetylgalactosamine biosynthesis process carbohydrate metabolism process physiological process BE0002630 WbpP Pseudomonas aeruginosa unknown WbpP Involved in catalytic activity None 6.37 37749.0 Pseudomonas aeruginosa GenBank Gene Database AF498417 UniProtKB Q8KN66 UniProt Accession Q8KN66_PSEAI >WbpP MMSRYEELRKELPAQPKVWLITGVAGFIGSNLLETLLKLDQKVVGLDNFATGHQRNLDEV RSLVSEKQWSNFKFIQGDIRNLDDCNNACAGVDYVLHQAALGSVPRSINDPITSNATNID GFLNMLIAARDAKVQSFTYAASSSTYGDHPGLPKVEDTIGKPLSPYAVTKYVNELYADVF SRCYGFSTIGLRYFNVFGRRQDPNGAYAAVIPKWTSSMIQGDDVYINGDGETSRDFCYIE NTVQANLLAATAGLDARNQVYNIAVGGRTSLNQLFFALRDGLAENGVSYHREPVYRDFRE GDVRHSLADISKAAKLLGYAPKYDVSAGVALAMPWYIMFLK >1026 bp ATGATGAGTCGTTATGAAGAGCTAAGAAAGGAATTGCCGGCGCAGCCGAAAGTCTGGCTG ATTACAGGTGTGGCGGGCTTTATTGGCTCTAATCTTCTTGAGACTTTGCTAAAGCTTGAT CAGAAGGTTGTCGGTCTGGATAATTTTGCTACTGGTCATCAGCGGAACCTGGACGAAGTG CGGTCCTTGGTTAGCGAGAAGCAATGGTCAAATTTTAAATTTATTCAAGGTGATATTCGC AATCTGGATGATTGCAATAACGCCTGTGCAGGTGTTGATTACGTTTTACATCAAGCTGCC TTGGGTTCGGTACCGCGTTCTATTAACGATCCGATCACCTCCAATGCAACGAACATCGAT GGTTTCTTGAATATGCTGATTGCAGCCAGAGATGCCAAGGTGCAGAGTTTCACTTATGCG GCAAGTAGCTCTACCTATGGAGATCATCCTGGTTTACCGAAGGTGGAGGATACTATAGGT AAGCCTCTTTCCCCTTATGCGGTTACCAAATATGTGAATGAGCTTTATGCCGATGTGTTT TCACGCTGCTACGGCTTTTCGACCATTGGGCTTCGTTATTTCAATGTGTTCGGTCGTCGA CAGGATCCCAATGGTGCCTATGCGGCAGTCATACCAAAATGGACCTCTTCGATGATCCAG GGTGATGACGTCTATATTAACGGTGATGGCGAGACCAGTCGGGATTTTTGTTATATTGAA AACACCGTTCAGGCCAATCTGCTTGCTGCAACCGCGGGGCTTGATGCTCGTAATCAAGTT TACAATATTGCTGTTGGCGGGCGGACGAGTTTGAATCAGTTGTTCTTTGCGCTTCGCGAC GGCCTTGCCGAAAACGGTGTGTCCTATCACCGGGAACCTGTTTATCGTGATTTTAGGGAG GGGGATGTACGTCACTCTCTCGCTGATATCAGCAAGGCTGCCAAACTGCTGGGGTATGCG CCGAAATATGATGTGTCTGCAGGTGTGGCGTTGGCCATGCCTTGGTACATCATGTTTTTG AAATGA PF01370 Epimerase function cofactor binding function coenzyme binding function isomerase activity function binding function NAD binding function catalytic activity function racemase and epimerase activity function racemase and epimerase activity, acting on carbohydrates and derivatives process carbohydrate metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process process nucleotide-sugar metabolism process metabolism process cellular metabolism process macromolecule metabolism "
drug:Uridine-Diphosphate-N-Acetylglucosamine	" experimental This compound belongs to the pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Pyrimidine Nucleotide Sugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pyrimidine Ribonucleoside Diphosphates Mixed Pentose/Hexose Disaccharides N-acyl-alpha-hexosamines Disaccharide Phosphates Organic Pyrophosphates Pyrimidones Organic Phosphoric Acids Hydropyrimidines Oxanes Organophosphate Esters Tetrahydrofurans Oxolanes Secondary Carboxylic Acid Amides Secondary Alcohols 1,2-Diols Primary Alcohols Enolates Polyamines Carboxylic Acids Ethers mixed pentose/hexose disaccharide n-acyl-alpha-hexosamine disaccharide phosphate glucosamine disaccharide amino sugar organic pyrophosphate pyrimidone organic phosphate phosphoric acid ester oxane hydropyrimidine pyrimidine tetrahydrofuran oxolane 1,2-diol secondary alcohol secondary carboxylic acid amide carboxamide group primary alcohol carboxylic acid carboxylic acid derivative ether polyamine enolate alcohol amine organonitrogen compound logP -1.4 ALOGPS logS -1.7 ALOGPS Water Solubility 1.14e+01 g/l ALOGPS logP -5.3 ChemAxon IUPAC Name [({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid ChemAxon Traditional IUPAC Name {[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid ChemAxon Molecular Weight 607.3537 ChemAxon Monoisotopic Weight 607.081569477 ChemAxon SMILES CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=CC(=O)NC1=O ChemAxon Molecular Formula C17H27N3O17P2 ChemAxon InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14+,15+,16-/m0/s1 ChemAxon InChIKey InChIKey=LFTYTUAZOPRMMI-LSIJYXAZSA-N ChemAxon Polar Surface Area (PSA) 300.41 ChemAxon Refractivity 117.56 ChemAxon Polarizability 49.62 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 14 ChemAxon H Bond Donor Count 9 ChemAxon pKa (strongest acidic) 1.74 ChemAxon pKa (strongest basic) -3.5 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936661 PubChem Substance 46506870 PDB UD1 BE0002025 Bifunctional protein GlmU Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Bifunctional protein GlmU Cell wall/membrane/envelope biogenesis Catalyzes the last two sequential reactions in the de novo biosynthetic pathway for UDP-GlcNAc. Responsible for the acetylation of Glc-N-1-P to give GlcNAc-1-P and for the uridyl transfer from UTP to GlcNAc-1-P which produces UDP-GlcNAc glmU Cytoplasm None 6.52 49191.0 Escherichia coli (strain K12) GenBank Gene Database X01631 UniProtKB P0ACC7 UniProt Accession GLMU_ECOLI EC 2.3.1.157] EC 2.7.7.23 Glucosamine-1-phosphate N-acetyltransferase N-acetylglucosamine-1-phosphate uridyltransferase >Bifunctional protein glmU [Includes: UDP-N-acetylglucosamine pyrophosphorylase MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGD LLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDA KPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADM KRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQ SEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKN SVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSK AGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGAT IAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK PF00132 Hexapep PF01128 IspD function transferase activity function transferase activity, transferring phosphorus-containing groups function 4-diphosphocytidyl-2C-methyl-D-erythritol synthase activity function UDP-N-acetylglucosamine diphosphorylase activity function nucleotidyltransferase activity function catalytic activity process metabolism process carbohydrate biosynthesis process macromolecule metabolism process polysaccharide biosynthesis process lipopolysaccharide biosynthesis process macromolecule biosynthesis process primary metabolism process lipid metabolism process cellular lipid metabolism process physiological process process isoprenoid metabolism process isoprenoid biosynthesis BE0001429 UDP-N-acetylhexosamine pyrophosphorylase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-N-acetylhexosamine pyrophosphorylase Involved in nucleotidyltransferase activity Converts UDP and GlcNAc-1-P into UDP-GlcNAc, and UDP and GalNAc-1-P into UDP-GalNAc. Isoform AGX1 has 2 to 3 times higher activity towards GalNAc-1-P, while isoform AGX2 has 8 times more activity towards GlcNAc-1-P UAP1 1q23.3 Cytoplasm. Note=In spermatozoa, localized to the principal piece of the tail, the neck region of the None 6.29 58770.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12457 GenAtlas UAP1 GeneCards UAP1 GenBank Gene Database S73498 GenBank Protein Database 7717462 UniProtKB Q16222 UniProt Accession UAP1_HUMAN AGX AGX-1 Antigen X EC 2.7.7.- EC 2.7.7.23 Sperm- associated antigen 2 UDP-N-acetylglucosamine pyrophosphorylase >UDP-N-acetylhexosamine pyrophosphorylase MNINDLKLTLSKAGQEHLLRFWNELEEAQQVELYAELQAMNFEELNFFFQKAIEGFNQSS HQKNVDARMEPVPREVLGSATRDQDQLQAWESEGLFQISQNKVAVLLLAGGQGTRLGVAY PKGMYDVGLPSRKTLFQIQAERILKLQQVAEKYYGNKCIIPWYIMTSGRTMESTKEFFTK HKYFGLKKENVIFFQQGMLPAMSFDGKIILEEKNKVSMAPDGNGGLYRALAAQNIVEDME QRGIWSIHVYCVDNILVKVADPRFIGFCIQKGADCGAKVVEKTNPTEPVGVVCRVDGVYQ VVEYSEISLATAQKRSSDGRLLFNAGNIANHFFTVPFLRDVVNVYEPQLQHHVAQKKIPY VDTQGQLIKPDKPNGIKMEKFVFDIFQFAKKFVVYEVLREDEFSPLKNADSQNGKDNPTT ARHALMSLHHCWVLNAGGHFIDENGSRLPAIPRSATNGKSETITADVNHNLKDANDVPIQ CEISPLISYAGEGLESYVADKEFHAPLIIDENGVHELVKNGI >1518 bp ATGAACATTAATGACCTCAAACTCACGTTGTCCAAAGCTGGGCAAGAGCACCTACTACGT TTCTGGAATGAGCTTGAAGAAGCCCAACAGGTAGAACTTTATGCAGAGCTCCAGGCCATG AACTTTGAGGAGCTGAACTTCTTTTTCCAAAAGGCCATTGAAGGTTTTAACCAGTCTTCT CACCAAAAGAATGTGGATGCACGAATGGAACCTGTGCCTCGAGAGGTATTAGGCAGTGCT ACAAGGGATCAAGATCAGCTCCAGGCCTGGGAAAGTGAAGGACTTTTCCAGATTTCTCAG AATAAAGTAGCAGTTCTTCTTCTAGCTGGTGGGCAGGGGACAAGACTCGGCGTTGCATAT CCTAAGGGGATGTATGATGTTGGTTTGCCATCCCGTAAGACACTTTTTCAGATTCAAGCA GAGCGTATCCTGAAGCTACAGCAGGTTGCTGAAAAATATTATGGCAACAAATGCATTATT CCATGGTATATAATGACCAGTGGCAGAACAATGGAATCTACAAAGGAGTTCTTCACCAAG CACAAGTACTTTGGTTTAAAAAAAGAGAATGTAATCTTTTTTCAGCAAGGAATGCTCCCC GCCATGAGTTTTGATGGGAAAATTATTTTGGAAGAGAAGAACAAAGTTTCTATGGCTCCA GATGGGAATGGTGGTCTTTATCGGGCACTTGCAGCCCAGAATATTGTGGAGGATATGGAG CAAAGAGGCATTTGGAGCATTCATGTCTATTGTGTTGACAACATATTAGTAAAAGTGGCA GACCCACGGTTCATTGGATTTTGCATTCAGAAAGGAGCAGACTGTGGAGCAAAGGTGGTA GAGAAAACGAACCCTACAGAACCAGTTGGAGTGGTTTGCCGAGTGGATGGAGTTTACCAG GTGGTAGAATATAGTGAGATTTCCCTGGCAACAGCTCAAAAACGAAGCTCAGACGGACGA CTGCTGTTCAATGCGGGGAACATTGCCAACCATTTCTTCACTGTACCATTTCTGAGAGAT GTTGTCAATGTTTATGAACCTCAGTTGCAGCACCATGTGGCTCAAAAGAAGATTCCTTAT GTGGATACCCAAGGACAGTTAATTAAGCCAGACAAACCCAATGGAATAAAGATGGAAAAA TTTGTCTTTGACATCTTCCAGTTTGCAAAGAAGTTTGTGGTATATGAAGTATTGCGAGAA GATGAGTTTTCCCCACTAAAGAATGCTGATAGTCAGAATGGGAAAGACAACCCTACTACT GCAAGGCATGCTTTGATGTCCCTTCATCATTGCTGGGTCCTCAATGCAGGGGGCCATTTC ATAGATGAAAATAGCTCTCGCCTTCCAGCAATTCCCCGCTTGAAGGATGCCAATGATGTA CCAATCCAATGTGAAATCTCTCCTCTTATCTCCTATGCTGGAGAAGGATTAGAAAGTTAT GTGGCAGATAAAGAATTCCATGCACCTCTAATCATCGATGAGAATGGAGTTCATGAGCTG GTGAAAAATGGTATTTGA PF01704 UDPGP function transferase activity function transferase activity, transferring phosphorus-containing groups function nucleotidyltransferase activity function catalytic activity process metabolism process physiological process BE0001252 UDP-N-acetylglucosamine 1-carboxyvinyltransferase Shigella flexneri # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-N-acetylglucosamine 1-carboxyvinyltransferase Cell wall/membrane/envelope biogenesis Cell wall formation. Adds enolpyruvyl to UDP-N- acetylglucosamine murA Cytoplasm (Probable) None 6.07 44818.0 Shigella flexneri GenBank Gene Database AE005674 GenBank Protein Database 24053661 UniProtKB P0A751 UniProt Accession MURA_SHIFL EC 2.5.1.7 Enoylpyruvate transferase EPT UDP-N-acetylglucosamine enolpyruvyl transferase >UDP-N-acetylglucosamine 1-carboxyvinyltransferase MDKFRVQGPTKLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDVDTSMKLLSQL GAKVERNGSVHIDARDVNVFCAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGCTIGAR PVDLHISGLEQLGATIKLEEGYVKASVDGRLKGAHIVMDKVSVGATVTIMCAATLAEGTT IIENAAREPEIVDTANFLITLGAKISGQGTDRIVIEGVERLGGGVYRVLPDRIETGTFLV AAAISRGKIICRNAQPDTLDAVLAKLRDAGADIEVGEDWISLDMHGKRPKAVNVRTAPHP AFPTDMQAQFTLLNLVAEGTGFITETVFENRFMHVPELSRMGAHAEIESNTVICHGVEKL SGAQVMATDLRASASLVLAGCIAEGTTVVDRIYHIDRGYERIEDKLRALGANIERVKGE >1260 bp TTACTCGCCTTTCACACGCTCAATATTTGCACCTAAAGCGCGCAGTTTGTCTTCAATGCG TTCGTAGCCACGATCGATGTGATAAATACGATCAACCACCGTCGTCCCTTCCGCAATACA GCCAGCCAGCACCAGGCTTGCTGATGCACGCAGATCGGTTGCCATAACCTGTGCACCAGA AAGTTTTTCAACACCATGACAAATAACGGTATTGCTTTCGATTTCGGCGTGCGCGCCCAT ACGGCTCAGCTCTGGCACATGCATAAAGCGGTTTTCAAAGACCGTTTCGGTGATGAACCC GGTCCCTTCAGCCACCAGGTTCAACAGCGTGAACTGGGCCTGCATATCGGTCGGGAATGC CGGATGCGGCGCGGTACGTACGTTAACAGCCTTCGGACGTTTGCCATGCATATCCAGGCT AATCCAGTCTTCGCCGACTTCGATGTCCGCTCCAGCATCACGCAGTTTCGCCAGCACGGC GTCCAGAGTATCTGGCTGCGCGTTACGGCAGATAATTTTGCCACGAGAGATCGCCGCCGC CACCAGGAAAGTACCGGTTTCGATACGATCCGGCAGCACGCGATAGACACCGCCGCCTAA ACGTTCCACACCTTCGATGACGATACGATCGGTGCCCTGACCGCTAATTTTCGCACCCAG CGTAATCAGGAAGTTCGCGGTATCGACGATTTCCGGTTCACGCGCTGCGTTTTCAATAAT CGTGGTGCCTTCCGCCAGGGTTGCAGCACACATGATGGTCACCGTTGCGCCAACGCTGAC TTTATCCATCACGATATGTGCGCCTTTCAGACGACCATCGACGGAAGCTTTAACGTAACC TTCTTCCAGTTTGATGGTCGCGCCTAATTGTTCGAGGCCAGAAATGTGTAGATCAACCGG ACGCGCACCGATCGTACAACCGCCAGGTAGTGAAACTTGCCCCTGACCAAAGCGCGCTAC CAGCGGCCCCAGCGCCCAGATAGAAGCACGCATGGTTTTAACCAGATCGTAAGGTGCGCA GAATACATTAACGTCGCGGGCATCAATATGCACAGAACCATTACGTTCTACTTTCGCACC CAGCTGGCTTAGCAGTTTCATTGATGTATCGACGTCTTTCAGTTTCGGGACGTTCTGGAT CTCTACCGGTTCTTCCGCCAGTAGTGCGGCAAAAAGAATAGGCAGAGCAGCATTTTTAGC GCCGGAAATTGTGACTTCGCCCTGGAGCTTCGTTGGCCCCTGAACACGAAATTTATCCAT PF00275 EPSP_synthase function catalytic activity function transferase activity process amino sugar metabolism process UDP-N-acetylgalactosamine metabolism process UDP-N-acetylgalactosamine biosynthesis process physiological process process metabolism process nitrogen compound metabolism process amine metabolism BE0001521 UDP-glucose 4-epimerase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-glucose 4-epimerase Cell wall/membrane/envelope biogenesis Catalyzes two distinct but analogous reactions:the epimerization of UDP-glucose to UDP-galactose and the epimerization of UDP-N-acetylglucosamine to UDP-N- acetylgalactosamine GALE 1p36-p35 None 6.71 38282.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4116 GenAtlas GALE GeneCards GALE GenBank Gene Database L41668 GenBank Protein Database 1119217 UniProtKB Q14376 UniProt Accession GALE_HUMAN EC 5.1.3.2 Galactowaldenase UDP-galactose 4-epimerase >UDP-glucose 4-epimerase MAEKVLVTGGAGYIGSHTVLELLEAGYLPVVIDNFHNAFRGGGSLPESLRRVQELTGRSV EFEEMDILDQGALQRLFKKYSFMAVIHFAGLKAVGESVQKPLDYYRVNLTGTIQLLEIMK AHGVKNLVFSSSATVYGNPQYLPLDEAHPTGGCTNPYGKSKFFIEEMIRDLCQADKTWNA VLLRYFNPTGAHASGCIGEDPQGIPNNLMPYVSQVAIGRREALNVFGNDYDTEDGTGVRD YIHVVDLAKGHIAALRKLKEQCGCRIYNLGTGTGYSVLQMVQAMEKASGKKIPYKVVARR EGDVAACYANPSLAQEELGWTAALGLDRMCEDLWRWQKQNPSGFGTQA >1047 bp ATGGCAGAGAAGGTGCTGGTAACAGGTGGGGCTGGCTACATTGGCAGCCACACGGTGCTG GAGCTGCTGGAGGCTGGCTACTTGCCTGTGGTCATCGATAACTTCCATAATGCCTTCCGT GGAGGGGGCTCCCTGCCTGAGAGCCTGCGGCGGGTCCAGGAGCTGACAGGCCGCTCTGTG GAGTTTGAGGAGATGGACATTTTGGACCAGGGAGCCCTACAGCGTCTCTTCAAAAAGTAC AGCTTTATGGCGGTCATCCACTTTGCGGGGCTCAAGGCCGTGGGCGAGTCGGTGCAGAAG CCTCTGGATTATTACAGAGTTAACCTGACCGGGACCATCCAGCTTCTGGAGATCATGAAG GCCCACGGGGTGAAGAACCTGGTGTTCAGCAGCTCAGCCACTGTGTACGGGAACCCCCAG TACCTGCCCCTTGATGAGGCCCACCCCACGGGTGGTTGTACCAACCCTTACGGCAAGTCC AAGTTCTTCATCGAGGAAATGATCCGGGACCTGTGCCAGGCAGACAAGACTTGGAACGTA GTGCTGCTGCGCTATTTCAACCCCACAGGTGCCCATGCCTCTGGCTGCATTGGTGAGGAT CCCCAGGGCATACCCAACAACCTCATGCCTTATGTCTCCCAGGTGGCGATCGGGCGACGG GAGGCCCTGAATGTCTTTGGCAATGACTATGACACAGAGGATGGCACAGGTGTCCGGGAT TACATCCATGTCGTGGATCTGGCCAAGGGCCACATTGCAGCCTTAAGGAAGCTGAAAGAA CAGTGTGGCTGCCGGATCTACAACCTGGGCACGGGCACAGGCTATTCAGTGCTGCAGATG GTCCAGGCTATGGAGAAGGCCTCTGGGAAGAAGATCCCGTACAAGGTGGTGGCACGGCGG GAAGGTGATGTGGCAGCCTGTTACGCCAACCCCAGCCTGGCCCAAGAGGAGCTGGGGTGG ACAGCAGCCTTAGGGCTGGACAGGATGTGTGAGGATCTCTGGCGCTGGCAGAAGCAGAAT CCTTCAGGCTTTGGCACGCAAGCCTGA PF01370 Epimerase function catalytic activity function NAD binding function racemase and epimerase activity function cofactor binding function racemase and epimerase activity, acting on carbohydrates and derivatives function coenzyme binding function UDP-glucose 4-epimerase activity function isomerase activity function binding process monosaccharide metabolism process hexose metabolism process metabolism process cellular metabolism process nucleotide-sugar metabolism process macromolecule metabolism process galactose metabolism process carbohydrate metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process alcohol metabolism process physiological process BE0003075 Bifunctional protein GlmU Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) unknown Bifunctional protein GlmU Involved in UDP-N-acetylglucosamine diphosphorylase activity Catalyzes the last two sequential reactions in the de novo biosynthetic pathway for UDP-GlcNAc. Responsible for the acetylation of Glc-N-1-P to give GlcNAc-1-P and for the uridyl transfer from UTP to GlcNAc-1-P which produces UDP-GlcNAc (Probable) glmU Cytoplasm None 5.43 49345.0 Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) GenBank Gene Database AE005672 UniProtKB Q97R46 UniProt Accession GLMU_STRPN >Bifunctional protein glmU MSNFAIILAAGKGTRMKSDLPKVLHKVAGISMLEHVFRSVGAIQPEKTVTVVGHKAELVE EVLAGQTEFVTQSEQLGTGHAVMMTEPILEGLSGHTLVIAGDTPLITGESLKNLIDFHIN HKNVATILTAETDNPFGYGRIVRNDNAEVLRIVEQKDATDFEKQIKEINTGTYVFDNERL FEALKNINTNNAQGEYYITDVIGIFRETGEKVGAYTLKDFDESLGVNDRVALATAESVMR RRINHKHMVNGVSFVNPEATYIDIDVEIASEVQIEANVTLKGQTKIGAETVLTNGTYVVD STIGAGAVITNSMIEESSVADGVIVGPYAHIRPNSSLGAQVHIGNFVEVKGSSIGENTKA GHLTYIGNCEVGSNVNFGAGTITVNYDGKNKYKTVIGNNVFVGSNSTIIAPVELGDNSLV GAGSTITKDVPADAIAIGRGRQINKDEYATRLPHHPKNQ >1380 bp ATGTCAAATTTTGCCATTATTTTAGCAGCGGGTAAAGGGACTCGCATGAAATCTGATTTG CCAAAAGTTTTGCACAAGGTTGCGGGTATTTCTATGTTGGAACATGTTTTCCGTAGTGTG GGAGCTATCCAACCTGAAAAGACAGTAACAGTTGTAGGACACAAGGCAGAATTGGTTGAG GAGGTCTTGGCTGGACAGACAGAATTTGTGACTCAATCTGAACAGTTGGGAACTGGTCAT GCAGTTATGATGACAGAGCCTATCTTAGAAGGTTTGTCAGGACACACCTTGGTCATTGCA GGAGATACTCCTTTAATCACTGGTGAAAGCTTGAAAAACTTGATTGATTTCCATATCAAT CATAAAAATGTGGCCACTATCTTGACTGCTGAAACGGATAATCCTTTTGGTTATGGACGA ATTGTTCGTAATGACAATGCTGAGGTTCTTCGTATTGTTGAGCAGAAGGATGCTACAGAT TTTGAAAAGCAAATCAAGGAAATCAACACTGGAACATACGTCTTTGACAACGAGCGTTTG TTTGAGGCTTTGAAAAATATCAATACCAATAACGCTCAAGGCGAATACTATATTACAGAC GTCATTGGTATTTTCCGTGAAACTGGTGAAAAAGTTGGCGCTTATACTTTGAAAGATTTT GATGAAAGTCTTGGGGTAAATGACCGTGTGGCGCTTGCGACAGCTGAGTCAGTTATGCGT CGTCGCATCAATCATAAACACATGGTCAACGGTGTTAGCTTTGTCAATCCAGAAGCAACT TATATCGATATTGATGTTGAGATTGCTTCGGAAGTTCAAATCGAAGCCAATGTTACCTTG AAAGGGCAAACGAAAATTGGTGCTGAGACTGTTTTGACAAACGGTACTTATGTAGTGGAC AGCACTATCGGAGCAGGAGCGGTCATTACCAATTCTATGATTGAGGAAAGTAGTGTTGCA GACGGTGTGATAGTCGGTCCTTATGCTCACATTCGTCCAAATTCAAGTCTGGGTGCCCAA GTTCATATTGGTAACTTTGTTGAGGTGAAAGGATCTTCAATCGGTGAGAATACCAAGGCT GGTCATTTGACTTATATCGGAAACTGTGAAGTGGGAAGCAACGTTAATTTCGGTGCTGGA ACTATTACAGTCAACTATGACGGCAAAAACAAATACAAGACAGTCATTGGAAACAATGTC TTTGTTGGTTCAAATTCAACCATTATTGCACCAGTAGAACTTGGTGACAATTCCCTCGTT GGTGCTGGTTCAACTATTACTAAAGACGTGCCAGCAGATGCTATTGCTATTGGTCGCGGT CGTCAGATCAATAAAGACGAATATGCAACACGTCTTCCTCATCATCCTAAGAACCAGTAG PF00132 Hexapep PF01128 IspD function transferase activity function transferase activity, transferring phosphorus-containing groups function 4-diphosphocytidyl-2C-methyl-D-erythritol synthase activity function UDP-N-acetylglucosamine diphosphorylase activity function nucleotidyltransferase activity function catalytic activity process isoprenoid biosynthesis process metabolism process carbohydrate biosynthesis process macromolecule metabolism process polysaccharide biosynthesis process lipopolysaccharide biosynthesis process macromolecule biosynthesis process primary metabolism process lipid metabolism process cellular lipid metabolism process physiological process process isoprenoid metabolism BE0001901 UDP-glucose 4-epimerase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown UDP-glucose 4-epimerase Cell wall/membrane/envelope biogenesis UDP-glucose = UDP-galactose galE None 6.32 37266.0 Escherichia coli (strain K12) GenBank Gene Database X06226 GenBank Protein Database 41523 UniProtKB P09147 UniProt Accession GALE_ECOLI EC 5.1.3.2 Galactowaldenase UDP-galactose 4-epimerase >UDP-glucose 4-epimerase MRVLVTGGSGYIGSHTCVQLLQNGHDVIILDNLCNSKRSVLPVIERLGGKHPTFVEGDIR NEALMTEILHDHAIDTVIHFAGLKAVGESVQKPLEYYDNNVNGTLRLISAMRAANVKNFI FSSSATVYGDQPKIPYVESFPTGTPQSPYGKSKLMVEQILTDLQKAQPDWSIALLRYFNP VGAHPSGDMGEDPQGIPNNLMPYIAQVAVGRRDSLAIFGNDYPTEDGTGVRDYIHVMDLA DGHVVAMEKLANKPGVHIYNLGAGVGNSVLDVVNAFSKACGKPVNYHFAPRREGDLPAYW ADASKADRELNWRVTRTLDEMAQDTWHWQSRHPQGYPD >1017 bp ATGAGAGTTCTGGTTACCGGTGGTAGCGGTTACATTGGAAGTCATACCTGTGTGCAATTA CTGCAAAACGGTCATGATGTCATCATTCTTGATAACCTCTGTAACAGTAAGCGCAGCGTA CTGCCTGTTATCGAGCGTTTAGGCGGCAAACATCCAACGTTTGTTGAAGGCGATATTCGT AACGAAGCGTTGATGACCGAGATCCTGCACGATCACGCTATCGACACCGTGATCCACTTC GCCGGGCTGAAAGCCGTGGGCGAATCGGTACAAAAACCGCTGGAATATTACGACAACAAT GTCAACGGCACTCTGCGCCTGATTAGCGCCATGCGCGCCGCTAACGTCAAAAACTTTATT TTTAGCTCCTCCGCCACCGTTTATGGCGATCAGCCCAAAATTCCATACGTTGAAAGCTTC CCGACCGGCACACCGCAAAGCCCTTACGGCAAAAGCAAGCTGATGGTGGAACAGATCCTC ACCGATCTGCAAAAAGCCCAGCCGGACTGGAGCATTGCCCTGCTGCGCTACTTCAACCCG GTTGGCGCGCATCCGTCGGGCGATATGGGCGAAGATCCGCAAGGCATTCCGAATAACCTG ATGCCATACATCGCCCAGGTTGCTGTAGGCCGTCGCGACTCGCTGGCGATTTTTGGTAAC GATTATCCGACCGAAGATGGTACTGGCGTACGCGATTACATCCACGTAATGGATCTGGCG GACGGTCACGTCGTGGCGATGGAAAAACTGGCGAACAAGCCAGGCGTACACATCTACAAC CTCGGCGCTGGCGTAGGCAACAGCGTGCTGGACGTGGTTAATGCCTTCAGCAAAGCCTGC GGCAAACCGGTTAATTATCATTTTGCACCGCGTCGCGAGGGCGACCTTCCGGCCTACTGG GCGGACGCCAGCAAAGCCGACCGTGAACTGAACTGGCGCGTAACGCGCACACTCGATGAA ATGGCGCAGGACACCTGGCACTGGCAGTCACGCCATCCACAGGGATATCCCGATTAA PF01370 Epimerase function coenzyme binding function UDP-glucose 4-epimerase activity function isomerase activity function binding function NAD binding function catalytic activity function racemase and epimerase activity function racemase and epimerase activity, acting on carbohydrates and derivatives function cofactor binding process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process alcohol metabolism process monosaccharide metabolism process hexose metabolism process physiological process process nucleotide-sugar metabolism process metabolism process cellular metabolism process galactose metabolism BE0004629 Exostosin-like 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Exostosin-like 2 EXTL2 Human UniProtKB Q9UBQ6 UniProt Accession EXTL2_HUMAN BE0004519 Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase MGAT1 Human UniProtKB P26572 UniProt Accession MGAT1_HUMAN "
drug:Uridylyl-2'-5'-Phospho-Adenosine	" experimental This compound belongs to the purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Purine Ribonucleoside Monophosphates Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pyrimidine Nucleosides and Analogues Disaccharide Phosphates Other Disaccharides Purines and Purine Derivatives Pyrimidones Aminopyrimidines and Derivatives Organophosphate Esters Hydropyrimidines N-substituted Imidazoles Organic Phosphoric Acids Primary Aromatic Amines Tetrahydrofurans Oxolanes 1,2-Diols Secondary Alcohols Primary Alcohols Ethers Polyamines pentose disaccharide disaccharide phosphate disaccharide purine imidazopyrimidine aminopyrimidine pyrimidone pyrimidine n-substituted imidazole hydropyrimidine organic phosphate phosphoric acid ester primary aromatic amine oxolane tetrahydrofuran imidazole azole 1,2-diol secondary alcohol primary alcohol polyamine ether alcohol primary amine organonitrogen compound amine logP -1.5 ALOGPS logS -2.2 ALOGPS Water Solubility 3.49e+00 g/l ALOGPS logP -6.2 ChemAxon IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R,3R,4S,5S)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid ChemAxon Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[(2R,3R,4S,5S)-2-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid ChemAxon Molecular Weight 573.4073 ChemAxon Monoisotopic Weight 573.122055779 ChemAxon SMILES NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@@](O)(=O)O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2N2C=CC(=O)NC2=O)[C@H](O)[C@H]1O ChemAxon Molecular Formula C19H24N7O12P ChemAxon InChI InChI=1S/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-27)36-18(14)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13+,14+,17+,18+/m0/s1 ChemAxon InChIKey InChIKey=QARCCHXXGAIRFS-YZCDDZTHSA-N ChemAxon Polar Surface Area (PSA) 274.17 ChemAxon Refractivity 122.86 ChemAxon Polarizability 50.01 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 14 ChemAxon H Bond Donor Count 7 ChemAxon pKa (strongest acidic) 1.82 ChemAxon pKa (strongest basic) 4.99 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936679 PubChem Substance 46505101 PDB UPA BE0003317 Ribonuclease pancreatic Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ribonuclease pancreatic Involved in nucleic acid binding Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single stranded and double stranded RNA RNASE1 14q11.2 Secreted protein None 8.94 17644.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10044 GenAtlas RNASE1 GenBank Gene Database D26129 UniProtKB P07998 UniProt Accession RNAS1_HUMAN EC 3.1.27.5 HP-RNase RIB-1 Ribonuclease pancreatic precursor RNase 1 RNase A RNase UpI-1 >Ribonuclease pancreatic MALEKSLVRLLLLVLILLVLGWVQPSLGKESRAKKFQRQHMDSDSSPSSSSTYCNQMMRR RNMTQGRCKPVNTFVHEPLVDVQNVCFQEKVTCKNGQGNCYKSNSSMHITDCRLTNGSRY PNCAYRTSPKERHIIVACEGSPYVPVHFDASVEDST >471 bp ATGGCTCTGGAGAAGTCTCTTGTCCGGCTCCTTCTGCTTGTCCTGATACTGCTGGTGCTG GGCTGGGTCCAGCCTTCCCTGGGCAAGGAATCCCGGGCCAAGAAATTCCAGCGGCAGCAT ATGGACTCAGACAGTTCCCCCAGCAGCAGCTCCACCTACTGTAACCAAATGATGAGGCGC CGGAATATGACACAGGGGCGGTGCAAACCAGTGAACACCTTTGTGCACGAGCCCCTGGTA GATGTCCAGAATGTCTGTTTCCAGGAAAAGGTCACCTGCAAGAACGGGCAGGGCAACTGC TACAAGAGCAACTCCAGCATGCACATCACAGACTGCCGCCTGACAAACGGCTCCAGGTAC CCCAACTGTGCATACCGGACCAGCCCGAAGGAGAGACACATCATTGTGGCCTGTGAAGGG AGCCCATATGTGCCAGTCCACTTTGATGCTTCTGTGGAGGACTCTACCTAA PF00074 RnaseA function hydrolase activity function nucleic acid binding function hydrolase activity, acting on ester bonds function nuclease activity function endonuclease activity function endoribonuclease activity function endoribonuclease activity, producing 3'-phosphomonoesters function pancreatic ribonuclease activity function binding function catalytic activity "
drug:Urofollitropin	"Urofollitropin is a purified form of follicle-stimulating hormone (FSH) that is manufactured by extraction from human urine and then purified. It consists of two non-covalently linked, non-identical glycoproteins designated as the alpha- and beta- subunits. The alpha- and beta- subunits have 92 and 111 amino acids. The alpha subunit is glycosylated at Asn 51 and Asn 78 while the beta subunit is glycosylated at Asn 7 and Asn 24. Urofollitropin is important in the development of follicles produced by the ovaries. Given by subcutaneous injection, it is used in combination with human chorionic gonadotropin (hCG) to assist in ovulation and fertility. Urofollitropin may also be used to cause the ovary to produce several follicles, which can then be harvested for use in gamete intrafallopian transfer (GIFT) or in vitro fertilization (IVF)."
drug:Urokinase	"Low molecular weight form of human urokinase, that consists of an A chain of 2,000 daltons linked by a sulfhydryl bond to a B chain of 30,400 daltons. Recombinant urokinase plasminogen activator"
drug:Ursodeoxycholic acid	"Ursodeoxycholic acid is an epimer of chenodeoxycholic acid (DB06777). It is a mammalian bile acid found first in the bear and is apparently either a precursor or a product of chenodeoxycholate. Its administration changes the composition of bile and may dissolve gallstones. It is used as a cholagogue and choleretic. [PubChem]"
drug:V1003	"V1003 is an intranasal formulation of buprenorphine, an opiate analgesic, for the management of post-operative pain in hospital and home settings. Buprenorphine is a well-known analgesic and the intranasal formulation has the potential to provide a convenient alternative to other treatments, allowing patients to manage their post-operative pain both prior to discharge from hospital and at home during their recovery period."
drug:V24343	"The anti-obesity drug, V24343, acts by targeting the CB1 receptor in the brain and suppressing a person's appetite."
drug:VANILLATE	" experimental This compound belongs to the m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. M-methoxybenzoic Acids and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzoic Acid and Derivatives Benzoic Acid Esters Hydroxybenzoic Acid Derivatives Methoxyphenols and Derivatives Benzylethers Anisoles Benzoyl Derivatives Alkyl Aryl Ethers Carboxylic Acid Esters Dialkyl Ethers Enolates Enols Polyamines benzylether phenol ether anisole benzoyl phenol derivative alkyl aryl ether carboxylic acid ester carboxylic acid derivative ether dialkyl ether polyamine enolate enol logP 2.12 ALOGPS logS -1.7 ALOGPS Water Solubility 3.57e+00 g/l ALOGPS logP 1.52 ChemAxon IUPAC Name methyl 4-hydroxy-3-methoxybenzoate ChemAxon Traditional IUPAC Name vanillate ChemAxon Molecular Weight 182.1733 ChemAxon Monoisotopic Weight 182.057908808 ChemAxon SMILES COC(=O)C1=CC(OC)=C(O)C=C1 ChemAxon Molecular Formula C9H10O4 ChemAxon InChI InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 ChemAxon InChIKey InChIKey=BVWTXUYLKBHMOX-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 55.76 ChemAxon Refractivity 46.53 ChemAxon Polarizability 18.09 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 9 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 16632 ChemSpider 18693 PDB VXX BE0003007 Endo-1,4-beta-xylanase Y Clostridium thermocellum # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Endo-1,4-beta-xylanase Y Involved in hydrolase activity, hydrolyzing O-glycosyl compounds Endohydrolysis of 1,4-beta-D-xylosidic linkages in xylans xynY Cytoplasmic None 5.19 119674.0 Clostridium thermocellum GenBank Gene Database X83269 UniProtKB P51584 UniProt Accession XYNY_CLOTM 1,4-beta-D-xylan xylanohydrolase Y EC 3.2.1.8 Endo-1,4-beta-xylanase Y precursor Xylanase Y XYLY >Endo-1,4-beta-xylanase Y MKNKRVLAKITALVVLLGVFFVLPSNISQLYADYEVVHDTFEVNFDGWCNLGVDTYLTAV ENEGNNGTRGMMVINRSSASDGAYSEKGFYLDGGVEYKYSVFVKHNGTGTETFKLSVSYL DSETEEENKEVIATKDVVAGEWTEISAKYKAPKTAVNITLSITTDSTVDFIFDDVTITRK GMAEANTVYAANAVLKDMYANYFRVGSVLNSGTVNNSSIKALILREFNSITCENEMKPDA TLVQSGSTNTNIRVSLNRAASILNFCAQNNIAVRGHTLVWHSQTPQWFFKDNFQDNGNWV SQSVMDQRLESYIKNMFAEIQRQYPSLNLYAYDVVNEAVSDDANRTRYYGGAREPGYGNG RSPWVQIYGDNKFIEKAFTYARKYAPANCKLYYNDYNEYWDHKRDCIASICANLYNKGLL DGVGMQSHINADMNGFSGIQNYKAALQKYINIGCDVQITELDISTENGKFSLQQQADKYK AVFQAAVDINRTSSKGKVTAVCVWGPNDANTWLGSQNAPLLFNANNQPKPAYNAVASIIP QSEWGDGNNPAGGGGGGKPEEPDANGYYYHDTFEGSVGQWTARGPAEVLLSGRTAYKGSE SLLVRNRTAAWNGAQRALNPRTFVPGNTYCFSVVASFIEGASSTTFCMKLQYVDGSGTQR YDTIDMKTVGPNQWVHLYNPQYRIPSDATDMYVYVETADDTINFYIDEAIGAVAGTVIEG PAPQPTQPPVLLGDVNGDGTINSTDLTMLKRSVLRAITLTDDAKARADVDKNGSINSTDV LLLSRYLLRVIDKFPVAENPSSSFKYESAVQYRPAPDSYLNPCPQAGRIVKETYTGINGT KSLNVYLPYGYDPNKKYNIFYLMHGGGENENTIFSNDVKLQNILDHAIMNGELEPLIVVT PTFNGGNCTAQNFYQEFRQNVIPFVESKYSTYAESTTPQGIAASRMHRGFGGFSMGGLTT WYVMVNCLDYVAYFMPLSGDYWYGNSPQDKANSIAEAINRSGLSKREYFVFAATGSDHIA YANMNPQIEAMKALPHFDYTSDFSKGNFYFLVAPGATHWWGYVRHYIYDALPYFFHE >3234 bp ATGAAAAACAAGAGAGTTTTGGCAAAAATAACGGCTCTTGTGGTATTGCTGGGAGTGTTT TTTGTATTACCGTCAAACATAAGTCAGCTATATGCTGATTATGAAGTGGTTCATGACACT TTTGAAGTTAACTTTGACGGATGGTGTAACTTGGGAGTCGACACATATTTAACGGCAGTT GAAAATGAAGGAAACAACGGTACAAGAGGTATGATGGTAATAAATCGCTCCAGTGCGAGT GACGGTGCGTATTCGGAAAAAGGTTTCTATCTCGACGGTGGTGTAGAATACAAGTACAGT GTTTTTGTAAAACACAACGGGACCGGCACCGAAACTTTCAAACTTTCTGTGTCCTATTTG GATTCGGAAACAGAAGAAGAAAATAAGGAAGTAATTGCAACAAAGGATGTTGTGGCCGGA GAATGGACTGAGATTTCGGCAAAATACAAAGCACCCAAAACTGCAGTGAATATTACTTTG TCAATTACAACCGACAGCACTGTAGATTTCATTTTTGACGATGTAACCATAACCCGTAAA GGAATGGCTGAGGCAAACACAGTATATGCAGCAAACGCTGTGCTGAAAGATATGTATGCA AACTATTTCAGAGTTGGTTCGGTACTTAACTCCGGAACGGTAAACAATTCATCAATAAAG GCCTTGATTTTAAGAGAGTTTAACAGTATTACCTGTGAAAATGAAATGAAGCCTGATGCC ACACTGGTTCAATCAGGATCAACCAATACAAATATCAGGGTTTCTCTTAATCGTGCAGCA AGTATTTTAAACTTCTGTGCACAAAATAATATAGCCGTCAGAGGTCATACACTGGTTTGG CACAGCCAGACACCTCAATGGTTTTTCAAAGACAATTTCCAGGACAACGGAAACTGGGTT TCCCAATCAGTTATGGACCAGCGTTTGGAAAGCTACATAAAAAATATGTTTGCTGAAATC CAAAGACAGTATCCGTCTTTGAATCTTTATGCCTATGACGTTGTAAATGAGGCAGTAAGT GATGATGCAAACAGGACCAGATATTATGGCGGGGCGAGGGAACCTGGATACGGAAATGGT AGATCTCCATGGGTTCAGATCTACGGAGACAACAAATTTATTGAGAAAGCATTTACATAT GCAAGAAAATATGCTCCGGCAAATTGTAAGCTTTACTACAACGATTACAACGAATATTGG GATCATAAGAGAGACTGTATTGCCTCAATTTGTGCAAACTTGTACAACAAGGGCTTGCTT GACGGTGTGGGAATGCAGTCCCATATTAATGCGGATATGAATGGATTCTCAGGTATACAA AATTATAAAGCAGCTTTGCAGAAATATATAAATATCGGTTGTGATGTCCAAATTACCGAG CTTGATATTAGTACAGAAAACGGCAAATTTAGCTTACAGCAGCAGGCTGATAAATATAAA GCTGTTTTCCAGGCAGCTGTTGATATAAACAGAACCTCCAGCAAAGGAAAGGTTACGGCT GTCTGTGTATGGGGACCTAATGACGCCAATACTTGGCTCGGTTCACAAAATGCACCTCTT TTGTTTAACGCAAACAATCAACCGAAACCGGCATACAATGCGGTTGCATCCATTATTCCT CAGTCCGAATGGGGCGACGGTAACAATCCGGCCGGCGGCGGAGGAGGAGGCAAACCGGAA GAGCCGGATGCAAACGGATATTATTATCATGACACTTTTGAAGGAAGCGTAGGACAGTGG ACAGCCAGAGGACCTGCGGAAGTTCTGCTTAGCGGAAGAACGGCTTACAAAGGTTCAGAA TCACTCTTGGTAAGGAACCGTACGGCAGCATGGAACGGAGCACAACGGGCGCTGAATCCC AGAACGTTTGTTCCCGGAAACACATATTGTTTCAGCGTAGTGGCATCGTTTATTGAAGGT GCGTCTTCCACAACATTCTGCATGAAGCTGCAATACGTAGACGGAAGCGGCACTCAACGG TATGATACCATAGATATGAAAACTGTGGGTCCAAATCAGTGGGTTCACCTGTACAATCCG CAATACAGAATTCCTTCCGATGCAACAGATATGTATGTTTATGTGGAAACAGCGGATGAC ACCATTAACTTCTACATAGATGAGGCAATCGGAGCGGTTGCCGGAACTGTAATCGAAGGA CCTGCTCCACAGCCTACACAGCCTCCGGTACTGCTTGGCGATGTAAACGGTGATGGAACC ATTAACTCAACTGACTTGACAATGTTAAAGAGAAGCGTGTTGAGGGCAATCACCCTTACC GACGATGCAAAGGCTAGAGCAGACGTTGACAAGAATGGATCGATAAACAGCACTGATGTT TTACTTCTTTCACGCTACCTTTTAAGAGTAATCGACAAATTTCCTGTAGCAGAAAATCCT TCTTCTTCTTTTAAATATGAGTCGGCCGTGCAATATCGGCCGGCTCCTGATTCTTATTTA AACCCTTGTCCGCAGGCGGGAAGAATTGTCAAGGAAACATATACAGGAATAAACGGAACT AAGAGTCTTAATGTATATCTTCCATACGGTTATGATCCGAACAAAAAATATAACATTTTC TACCTTATGCATGGCGGCGGTGAAAATGAGAATACGATTTTCAGCAACGATGTTAAATTG CAAAATATCCTTGACCACGCGATTATGAACGGTGAACTTGAGCCTTTGATTGTAGTAACA CCCACTTTCAACGGCGGAAACTGCACGGCCCAAAACTTTTATCAGGAATTCAGGCAAAAT GTCATTCCTTTTGTGGAAAGCAAGTACTCTACTTATGCAGAATCAACAACCCCACAGGGA ATAGCCGCTTCAAGAATGCACAGAGGTTTCGGCGGATTCTCAATGGGAGGATTGACAACA TGGTATGTAATGGTTAACTGCCTTGATTACGTTGCATATTTTATGCCTTTAAGCGGTGAC TACTGGTATGGAAACAGTCCGCAGGATAAGGCTAATTCAATTGCTGAAGCAATTAACAGA TCCGGACTTTCAAAGAGGGAGTATTTCGTATTTGCGGCCACCGGTTCCGACCATATTGCA TATGCTAATATGAATCCTCAAATTGAAGCTATGAAGGCTTTGCCGCATTTTGATTATACT TCGGATTTTTCCAAAGGTAATTTTTACTTTCTTGTAGCTCCGGGCGCCACTCACTGGTGG GGATACGTAAGACATTATATTTATGATGCACTTCCATATTTCTTCCATGAATGA PF00404 Dockerin_1 PF00331 Glyco_hydro_10 PF02018 CBM_4_9 PF00756 Esterase function ion binding function cation binding function calcium ion binding function hydrolase activity, acting on glycosyl bonds function binding function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process polysaccharide metabolism process polysaccharide catabolism process metabolism process macromolecule metabolism "
drug:VB2-011	"VB2-011 is an antibody developed as an anti-cancer treatment. According to some preclinical studies, it has a potential to inhibit tumour growth in various cancers including lymphoma and melanoma. This drug includes the parent IgM (H11 IgM) and a recombinant IgG version (H11 IgG)."
drug:VEC-162	"VEC-162 is a melatonin agonist under development for the treatment of sleep disorders (insomnia, circadian rhythm sleep disorders) and mood disorders (including depression). Vanda licensed VEC-162 from Bristol-Myers Squibb Company in 2004. Vanda has completed phase II for VEC-162 in insomnia and has initiated a phase III trial. "
drug:VEGF-AS	"VEGF-AS (Veglin) is an anti-angiogenesis non-chemotherapy drug (angiogenesis inhibitor) that was developed by VasGene Therapeutics, Inc. for the treatment of a variety of malignancies including mesothelioma. Veglin is one of several newly developed non-chemotherapy drugs being tested for possible utilization in the ongoing struggle to combat malignant mesothelioma."
drug:VGV-1	"VGV-1 is a potential salvage therapy for treatment of HIV infected people who have failed anti-retroviral therapy."
drug:VIR201	" is an experimental therapeutic vaccine currently in clinical trial. The aim of therapeutic vaccines is to augment the body's immune response to HIV and to delay or prevent progression to AIDS."
drug:VIT-100	"VIT-100 was developed by ItherX Pharmaceuticals of San Diego. In preclinical studies, companyl has shown that VIT-100 inhibits the growth of cells taken from multiple keloid biopsies as compared to the same keloidal cells treated with a control. It is believed that similar effects would be seen in cells isolated from hypertrophic scars."
drug:VLTS-589	"VLTS-589 consists of plasmid encoding the angiomatrix protein Del-1 in conjunction with poloxamer 188 for the treatment of peripheral vascular disease."
drug:VNP 40101M	"VNP40101M is a novel alkylating agent that is being evaluated for the treatment of acute myelogenous leukemia (AML. It is undergoing phase III development for the treatment of acute myeloid leukemia (AML) and earlier clinical trials for a range of other cancers. "
drug:VP025	"VP025, a novel drug formulation based on phospholipid microparticles incorporating phosphatidylglycerol, can inhibit neuroinflammation. VP025 may inhibit immune system activation and protect motoneurons from injury. It also shows the ability to reduce inflammation across the blood-brain barrier and improve correlates of memory and learning function. It is being developed to target the chronic inflammation within the central nervous system that is associated with a number of neurological diseases, including Alzheimer’s disease, Parkinson’s disease, and amyotrophic lateral sclerosis (Lou Gehrig’s disease). It is considered to be a systemic anti-inflammatory and neuroprotective agent."
drug:VPM4001	"VPM4001 is an allogeneic vaccine for treatment of prostate carcinoma. It consists of irradiated human LNCaP cells that have been genetically modified to permanently secrete interferon-γ and interleukin-2 (LNCaP/IL-2/IFN-γ). Interferon-γ enhances presentation of tumour antigens, whereas interleukin-2 stimulates T cells."
drug:VRX496	"VRX496 is the first and only lentiviral vector therapy approved by the FDA for clinical trials, according to VIRxSYS. The backbone of VRX496 consists of a genetically engineered version of HIV in which all the infectious components are removed and replaced with the therapeutic payload—a long antisense sequence that targets the HIV envelope protein and cripples the virus."
drug:VSF-173	"VSF-173 is an oral small molecule. It is an oral compound that has demonstrated effects on animal sleep/wake patterns and gene expression patterns suggestive of a stimulant effect. It is developed for the treatment of excessive sleepiness. Study shows that VSF-173 possesses a novel mechanism to address disorders of excessive sleepiness."
drug:VTP-201227	"VTP-201227 has a novel mechanism of action and is being developed as a topical agent for the treatment of psoriasis with potential extensions into other dermatological indications. It is being developed by Vitae Pharmaceuticals."
drug:VX-148	"VX-148 is a second-generation, orally administered inhibitor of inosine monophosphate dehydrogenase (IMPDH). The IMPDH enzyme plays a key role in regulating immune response and proliferation of specific cell types, including lymphocytes. VX-148 is a developed for the treatment of autoimmune diseases."
drug:VX-702	"VX-702 is a small molecule investigational oral anti-cytokine therapy for treatment of inflammatory diseases, specifically rheumatoid arthritis (RA). It acts as a p38 MAP kinase inhibitor. In the future, VX-702 may be investigated for combination with methotrexate, a commonly used therapy for RA. "
drug:VX-765	"VX-765 is the orally available prodrug of a potent and selective competitive inhibitor of ICE/caspase-1 (VRT-043198). VX-765 is currently under clinical development for the treatment of inflammatory and autoimmune conditions, as it blocks the hypersensitive response to an inflammatory stimulus."
drug:Valaciclovir	"Valaciclovir (INN) or valacyclovir (USAN) is an antiviral drug used in the management of herpes simplex and herpes zoster (shingles). It is a prodrug, being converted in vivo to aciclovir. It is marketed by GlaxoSmithKline under the trade name Valtrex or Zelitrex. [Wikipedia]"
drug:Valdecoxib	"Valdecoxib was removed from the Canadian, U.S., and E.U. markets in 2005 due to concerns about possible increased risk of heart attack and stroke."
drug:Valganciclovir	"Valganciclovir hydrochloride (Valcyte, manufactured by Roche) is an antiviral medication used to treat cytomegalovirus infections. As the L-valyl ester of ganciclovir, it is actually a prodrug for ganciclovir. After oral administration, it is rapidly converted to ganciclovir by intestinal and hepatic esterases."
drug:Valproic Acid	"Valproic acid, supplied as the sodium salt valproate semisodium or divalproex sodium, is a fatty acid with anticonvulsant properties used in the treatment of epilepsy. The mechanisms of its therapeutic actions are not well understood. It may act by increasing gamma-aminobutyric acid levels in the brain or by altering the properties of voltage dependent sodium channels. Typically supplied in the sodium salt form (CAS number: 76584-70-8). Valproic Acid is also a histone deacetylase inhibitor and is under investigation for treatment of HIV and various cancers."
drug:Valpromide	" experimental This compound belongs to the primary carboxylic acid amides. These are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. Primary Carboxylic Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Carboxylic Acid Derivatives Polyamines Enolates Carboxylic Acids carboxylic acid enolate polyamine amine organonitrogen compound NERVOUS SYSTEM ANTIEPILEPTICS ANTIEPILEPTICS Fatty acid derivatives logP 2.38 ALOGPS logS -1.6 ALOGPS Water Solubility 3.52e+00 g/l ALOGPS logP 1.99 ChemAxon IUPAC Name 2-propylpentanamide ChemAxon Traditional IUPAC Name valpromide ChemAxon Molecular Weight 143.2267 ChemAxon Monoisotopic Weight 143.131014171 ChemAxon SMILES CCCC(CCC)C(N)=O ChemAxon Molecular Formula C8H17NO ChemAxon InChI InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10) ChemAxon InChIKey InChIKey=OMOMUFTZPTXCHP-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 43.09 ChemAxon Refractivity 42.07 ChemAxon Polarizability 17.37 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 17.09 ChemAxon pKa (strongest basic) 0.13 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 71113 PubChem Substance 46508099 PDB VPR BE0001865 Limonene-1,2-epoxide hydrolase Rhodococcus erythropolis # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Limonene-1,2-epoxide hydrolase Involved in limonene-1,2-epoxide hydrolase activity Limonene-1,2-epoxide + H(2)O = limonene-1,2- diol limA None 4.21 16521.0 Rhodococcus erythropolis GenBank Gene Database Y18005 GenBank Protein Database 4160334 UniProtKB Q9ZAG3 UniProt Accession LIMA_RHOER EC 3.3.2.8 >Limonene-1,2-epoxide hydrolase MTSKIEQPRWASKDSAAGAASTPDEKIVLEFMDALTSNDAAKLIEYFAEDTMYQNMPLPP AYGRDAVEQTLAGLFTVMSIDAVETFHIGSSNGLVYTERVDVLRALPTGKSYNLSILGVF QLTEGKITGWRDYFDLREFEEAVDLPLRG >450 bp ATGACATCAAAGATCGAACAACCTCGCTGGGCGTCCAAGGACAGTGCCGCCGGCGCTGCC TCGACTCCGGACGAAAAGATCGTTCTGGAGTTCATGGACGCACTGACCAGTAATGATGCT GCAAAACTCATTGAGTACTTTGCAGAAGACACGATGTACCAGAACATGCCACTCCCCCCT GCATACGGCCGCGACGCCGTCGAGCAAACTCTGGCTGGCCTGTTCACCGTCATGAGCATC GATGCGGTGGAGACGTTCCATATCGGCTCGAGTAACGGACTTGTGTACACCGAACGTGTC GATGTCCTACGCGCACTACCCACCGGCAAGAGCTACAACCTGTCAATCCTCGGAGTCTTC CAGCTCACCGAGGGCAAGATTACGGGTTGGCGTGACTACTTCGATCTGCGCGAATTCGAA GAAGCTGTCGACCTTCCCCTCCGCGGCTAA PF07858 LEH "
drug:Valrubicin	"Valrubicin (N-trifluoroacetyladriamycin-14-valerate, Valstar&reg;) is a chemotherapy drug used to treat bladder cancer. Valrubicin is a semisynthetic analog of the anthracycline doxorubicin, and is administered by infusion directly into the bladder. [Wikipedia]"
drug:Valsartan	"Valsartan is an angiotensin-receptor blocker (ARB) that may be used to treat a variety of cardiac conditions including hypertension, diabetic nephropathy and heart failure. Valsartan lowers blood pressure by antagonizing the renin-angiotensin-aldosterone system (RAAS); it competes with angiotensin II for binding to the type-1 angiotensin II receptor (AT1) subtype and prevents the blood pressure increasing effects of angiotensin II. Unlike angiotensin-converting enzyme (ACE) inhibitors, ARBs do not have the adverse effect of dry cough. Valsartan may be used to treat hypertension, isolated systolic hypertension, left ventricular hypertrophy and diabetic nephropathy. It may also be used as an alternative agent for the treatment of heart failure, systolic dysfunction, myocardial infarction and coronary artery disease."
drug:Vancomycin	"Antibacterial obtained from Streptomyces orientalis. It is a glycopeptide related to ristocetin that inhibits bacterial cell wall assembly and is toxic to kidneys and the inner ear. [PubChem]"
drug:Vandetanib	"Vandetanib is an oral once-daily kinase inhibitor of tumour angiogenesis and tumour cell proliferation with the potential for use in a broad range of tumour types. On April 6 2011, vandetanib was approved by the FDA to treat nonresectable, locally advanced, or metastatic medullary thyroid cancer in adult patients. "
drug:Vanoxerine	" experimental This compound belongs to the nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Nitrobenzenes Organic Compounds Benzenoids Benzene and Substituted Derivatives Nitrobenzenes Phenylhydrazines Hydrazones Nitronic Acids Nitro Compounds Polyamines Organic Oxoazanium Compounds Imines Organochlorides Alkyl Chlorides phenylhydrazine hydrazone nitro compound nitronic acid polyamine organic oxoazanium organochloride amine organohalogen imine organonitrogen compound alkyl halide alkyl chloride Acetophenone, 2-chloro-, 2,4-(dinitrophenyl)hydrazone Ethanone, 2-chloro-1-phenyl-, (2,4-dinitrophenyl)hydrazone Dopamine Uptake Inhibitors Appetite Depressants logP 4.49 ALOGPS logS -5.2 ALOGPS Water Solubility 2.19e-03 g/l ALOGPS logP 4.71 ChemAxon IUPAC Name (Z)-1-(2-chloro-1-phenylethylidene)-2-(2,4-dinitrophenyl)hydrazine ChemAxon Traditional IUPAC Name vanoxerine ChemAxon Molecular Weight 334.715 ChemAxon Monoisotopic Weight 334.046882567 ChemAxon SMILES [O-][N+](=O)C1=CC(=C(N\N=C(/CCl)C2=CC=CC=C2)C=C1)[N+]([O-])=O ChemAxon Molecular Formula C14H11ClN4O4 ChemAxon InChI InChI=1S/C14H11ClN4O4/c15-9-13(10-4-2-1-3-5-10)17-16-12-7-6-11(18(20)21)8-14(12)19(22)23/h1-8,16H,9H2/b17-13+ ChemAxon InChIKey InChIKey=HNLCJXKVYWWDTN-GHRIWEEISA-N ChemAxon Polar Surface Area (PSA) 116.03 ChemAxon Refractivity 87.6 ChemAxon Polarizability 31.01 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 12 ChemAxon pKa (strongest basic) 2.98 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5361022 PubChem Substance 46504818 1 DB03701 Vanoxerine DBMET00397 GBR-12935 BE0002638 Cytochrome P450 3A4 P08684 BE0002638 Cytochrome P450 3A4 Human substrate # Cherstniakova SA, Bi D, Fuller DR, Mojsiak JZ, Collins JM, Cantilena LR: Metabolism of vanoxerine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine, by human cytochrome P450 enzymes. Drug Metab Dispos. 2001 Sep;29(9):1216-20. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/11502731 unknown Cytochrome P450 3A4 Involved in monooxygenase activity Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4- hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. The enzyme also hydroxylates etoposide CYP3A4 7q21.1 Endoplasmic reticulum 2-22 8.25 57344.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2637 GenAtlas CYP3A4 GenBank Gene Database M18907 UniProtKB P08684 UniProt Accession CP3A4_HUMAN CYPIIIA4 EC 1.14.13.67 EC 1.14.13.97 NF-25 Nifedipine oxidase P450-PCN1 Quinine 3-monooxygenase Taurochenodeoxycholate 6-alpha- hydroxylase >Cytochrome P450 3A4 MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMF DMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISI AEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYS MDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICV FPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSI IFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVV NETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFS KKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLG GLLQPEKPVVLKVESRDGTVSGA >1512 bp ATGGCTCTCATCCCAGACTTGGCCATGGAAACCTGGCTTCTCCTGGCTGTCAGCCTGGTG CTCCTCTATCTATATGGAACCCATTCACATGGACTTTTTAAGAAGCTTGGAATTCCAGGG CCCACACCTCTGCCTTTTTTGGGAAATATTTTGTCCTACCATAAGGGCTTTTGTATGTTT GACATGGAATGTCATAAAAAGTATGGAAAAGTGTGGGGCTTTTATGATGGTCAACAGCCT GTGCTGGCTATCACAGATCCTGACATGATCAAAACAGTGCTAGTGAAAGAATGTTATTCT GTCTTCACAAACCGGAGGCCTTTTGGTCCAGTGGGATTTATGAAAAGTGCCATCTCTATA GCTGAGGATGAAGAATGGAAGAGATTACGATCATTGCTGTCTCCAACCTTCACCAGTGGA AAACTCAAGGAGATGGTCCCTATCATTGCCCAGTATGGAGATGTGTTGGTGAGAAATCTG AGGCGGGAAGCAGAGACAGGCAAGCCTGTCACCTTGAAAGACGTCTTTGGGGCCTACAGC ATGGATGTGATCACTAGCACATCATTTGGAGTGAACATCGACTCTCTCAACAATCCACAA GACCCCTTTGTGGAAAACACCAAGAAGCTTTTAAGATTTGATTTTTTGGATCCATTCTTT CTCTCAATAACAGTCTTTCCATTCCTCATCCCAATTCTTGAAGTATTAAATATCTGTGTG TTTCCAAGAGAAGTTACAAATTTTTTAAGAAAATCTGTAAAAAGGATGAAAGAAAGTCGC CTCGAAGATACACAAAAGCACCGAGTGGATTTCCTTCAGCTGATGATTGACTCTCAGAAT TCAAAAGAAACTGAGTCCCACAAAGCTCTGTCCGATCTGGAGCTCGTGGCCCAATCAATT ATCTTTATTTTTGCTGGCTATGAAACCACGAGCAGTGTTCTCTCCTTCATTATGTATGAA CTGGCCACTCACCCTGATGTCCAGCAGAAACTGCAGGAGGAAATTGATGCAGTTTTACCC AATAAGGCACCACCCACCTATGATACTGTGCTACAGATGGAGTATCTTGACATGGTGGTG AATGAAACGCTCAGATTATTCCCAATTGCTATGAGACTTGAGAGGGTCTGCAAAAAAGAT GTTGAGATCAATGGGATGTTCATTCCCAAAGGGGTGGTGGTGATGATTCCAAGCTATGCT CTTCACCGTGACCCAAAGTACTGGACAGAGCCTGAGAAGTTCCTCCCTGAAAGATTCAGC AAGAAGAACAAGGACAACATAGATCCTTACATATACACACCCTTTGGAAGTGGACCCAGA AACTGCATTGGCATGAGGTTTGCTCTCATGAACATGAAACTTGCTCTAATCAGAGTCCTT CAGAACTTCTCCTTCAAACCTTGTAAAGAAACACAGATCCCCCTGAAATTAAGCTTAGGA GGACTTCTTCAACCAGAAAAACCCGTTGTTCTAAAGGTTGAGTCAAGGGATGGCACCGTA AGTGGAGCCTGA PF00067 p450 function ion binding function cation binding function transition metal ion binding function iron ion binding function binding function tetrapyrrole binding function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process physiological process process metabolism process cellular metabolism unknown unknown "
drug:Vapreotide	"Vapreotide is a synthetic octapeptide somatostatin analog. It was being studied for the treatment of cancer."
drug:Vardenafil	"Vardenafil (Levitra) is an oral therapy for the treatment of erectile dysfunction. It is a selective inhibitor of cyclic guanosine monophosphate (cGMP)-specific phosphodiesterase type 5 (PDE5). Penile erection is a hemodynamic process initiated by the relaxation of smooth muscle in the corpus cavernosum and its associated arterioles. During sexual stimulation, nitric oxide is released from nerve endings and endothelial cells in the corpus cavernosum. Nitric oxide activates the enzyme guanylate cyclase resulting in increased synthesis of cyclic guanosine monophosphate (cGMP) in the smooth muscle cells of the corpus cavernosum. The cGMP in turn triggers smooth muscle relaxation, allowing increased blood flow into the penis, resulting in erection. The tissue concentration of cGMP is regulated by both the rates of synthesis and degradation via phosphodiesterases (PDEs). The most abundant PDE in the human corpus cavernosum is the cGMPspecific phosphodiesterase type 5 (PDE5); therefore, the inhibition of PDE5 enhances erectile function by increasing the amount of cGMP."
drug:Varenicline	"Varenicline is a prescription medication used to treat smoking addiction. This medication is the first approved nicotinic receptor partial agonist. Specifically, varenicline is a partial agonist of the alpha4/beta2 subtype of the nicotinic acetylcholine receptor. In addition it acts on alpha3/beta4 and weakly on alpha3beta2 and alpha6-containing receptors. A full agonism was displayed on alpha7-receptors."
drug:Vasopressin	"Antidiuretic hormone, also known as vasopressin, is a nine amino acid peptide secreted from the posterior pituitary. Antidiuretic hormone binds to receptors in the distal or collecting tubules of the kidney and promotes reabsorbtion of water back into the circulation"
drug:Vatalanib	"Vatalanib (PTK787/ZK-222584) is a new oral antiangiogenic molecule that inhibits all known vascular endothelial growth factor receptors. Vatalanib is under investigation for the treatment of solid tumors."
drug:Vecuronium	"Monoquaternary homolog of pancuronium. A non-depolarizing neuromuscular blocking agent with shorter duration of action than pancuronium. Its lack of significant cardiovascular effects and lack of dependence on good kidney function for elimination as well as its short duration of action and easy reversibility provide advantages over, or alternatives to, other established neuromuscular blocking agents. [PubChem]"
drug:Velaglucerase alfa	"Velaglucerase alfa is a gene-activated human recombinant glucocerebrosidase used for the treatment of Type 1 Gaucher disease, caused by a deficiency of the lysosomal enzyme glucocerebrosidase. Additionally, Velaglucerase alfa has also been investigated for use in Type 3 Gaucher disease. "
drug:Vemurafenib	"Vemurafenib is a BRAF enzyme inhibitor developed by Plexxikon and Genentech for the treatment of late-stage melanoma. [Wikipedia] The cobas® 4800 BRAF B600 mutation test provided by Roche Molecular Systems is the diagnostic test to confirm eligibility for treatment. FDA approved on August 17, 2011 under the company Hoffmann La Roche. "
drug:Venlafaxine	"Venlafaxine (Effexor) is an antidepressant of the serotonin-norepinephrine reuptake inhibitor (SNRI) class first introduced by Wyeth in 1993. It is prescribed for the treatment of clinical depression and anxiety disorders. Due to the pronounced side effects and suspicions that venlafaxine may significantly increase the risk of suicide it is not recommended as a first line treatment of depression. However, it is often effective for depression not responding to SSRIs. Venlafaxine was the sixth most widely-used antidepressant based on the amount of retail prescriptions in the US (17.1 million) in 2006. [Wikipedia]"
drug:Verapamil	"A calcium channel blocker that is a class IV anti-arrhythmia agent. [PubChem]"
drug:Verdoheme	" experimental This compound belongs to the substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. Substituted Pyrroles Organic Compounds Heterocyclic Compounds Pyrroles Substituted Pyrroles Polyamines Enolates Carboxylic Acids carboxylic acid derivative enolate carboxylic acid polyamine organonitrogen compound logP 6.06 ALOGPS logS -5.8 ALOGPS Water Solubility 1.22e-03 g/l ALOGPS logP 7.26 ChemAxon IUPAC Name iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2$l^{4}-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1^{3,6}.1^{8,11}]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide ChemAxon Traditional IUPAC Name iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2$l^{4}-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1^{3,6}.1^{8,11}]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide ChemAxon Molecular Weight 549.421 ChemAxon Monoisotopic Weight 549.158907947 ChemAxon SMILES [Fe+4].CC(=C)\C1=N\C=C/C2=C(CCC(O)=O)C(C)=C([N-]2)\C=C2/N=C(/[O+]=C3\[N-]\C(=C/1)C(C)=C3C=C)C(C)=C2C=C ChemAxon Molecular Formula C30H29FeN4O3 ChemAxon InChI InChI=1S/C30H30N4O3.Fe/c1-8-20-19(7)29-34-27(20)15-25-18(6)22(10-11-28(35)36)23(32-25)12-13-31-24(16(3)4)14-26-17(5)21(9-2)30(33-26)37-29;/h8-9,12-15H,1-3,10-11H2,4-7H3,(H2-,31,32,33,34,35,36);/q;+4/p-1 ChemAxon InChIKey InChIKey=QNHRNHLUNLNYAK-UHFFFAOYSA-M ChemAxon Polar Surface Area (PSA) 102 ChemAxon Refractivity 149.89 ChemAxon Polarizability 57.22 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.76 ChemAxon pKa (strongest basic) 4.58 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 23644280 PubChem Substance 46506747 PDB VER BE0000735 Heme oxygenase 1 Human unknown Heme oxygenase 1 Involved in heme oxygenase (decyclizing) activity Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed HMOX1 22q12|22q13.1 Microsome 265-287 8.68 32819.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5013 GenAtlas HMOX1 GeneCards HMOX1 GenBank Gene Database X06985 GenBank Protein Database 35173 UniProtKB P09601 UniProt Accession HMOX1_HUMAN EC 1.14.99.3 HO-1 >Heme oxygenase 1 MERPQPDSMPQDLSEALKEATKEVHTQAENAEFMRNFQKGQVTRDGFKLVMASLYHIYVA LEEEIERNKESPVFAPVYFPEELHRKAALEQDLAFWYGPRWQEVIPYTPAMQRYVKRLHE VGRTEPELLVAHAYTRYLGDLSGGQVLKKIAQKALDLPSSGEGLAFFTFPNIASATKFKQ LYRSRMNSLEMTPAVRQRVIEEAKTAFLLNIQLFEELQELLTHDTKDQSPSRAPGLRQRA SNKVQDSAPVETPRGKPPLNTRSQAPLLRWVLTLSFLVATVAVGLYAM >867 bp ATGGAGCGTCCGCAACCCGACAGCATGCCCCAGGATTTGTCAGAGGCCCTGAAGGAGGCC ACCAAGGAGGTGCACACCCAGGCAGAGAATGCTGAGTTCATGAGGAACTTTCAGAAGGGC CAGGTGACCCGAGACGGCTTCAAGCTGGTGATGGCCTCCCTGTACCACATCTATGTGGCC CTGGAGGAGGAGATTGAGCGCAACAAGGAGAGCCCAGTCTTCGCCCCTGTCTACTTCCCA GAAGAGCTGCACCGCAAGGCTGCCCTGGAGCAGGACCTGGCCTTCTGGTACGGGCCCCGC TGGCAGGAGGTCATCCCCTACACACCAGCCATGCAGCGCTATGTGAAGCGGCTCCACGAG GTGGGGCGCACAGAGCCCGAGCTGCTGGTGGCCCACGCCTACACCCGCTACCTGGGTGAC CTGTCTGGGGGCCAGGTGCTCAAAAAGATTGCCCAGAAAGCCCTGGACCTGCCCAGCTCT GGCGAGGGCCTGGCCTTCTTCACCTTCCCCAACATTGCCAGTGCCACCAAGTTCAAGCAG CTCTACCGCTCCCGCATGAACTCCCTGGAGATGACTCCCGCAGTCAGGCAGAGGGTGATA GAAGAGGCCAAGACTGCGTTCCTGCTCAACATCCAGCTCTTTGAGGAGTTGCAGGAGCTG CTGACCCATGACACCAAGGACCAGAGCCCCTCACGGGCACCAGGGCTTCGCCAGCGGGCC AGCAACAAAGTGCAAGATTCTGCCCCCGTGGAGACTCCCAGAGGGAAGCCCCCACTCAAC ACCCGCTCCCAGGCTCCGCTTCTCCGATGGGTCCTTACACTCAGCTTTCTGGTGGCGACA GTTGCTGTAGGGCTTTATGCCATGTGA PF01126 Heme_oxygenase function oxidoreductase activity function oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen function heme oxygenase (decyclizing) activity function catalytic activity process metabolism process cellular metabolism process heterocycle metabolism process porphyrin metabolism process heme metabolism process heme oxidation process physiological process "
drug:Verteporfin	"Verteporfin, otherwise known as benzoporphyrin derivative (trade name Visudyne®), is a medication used as a photosensitizer for photodynamic therapy to eliminate the abnormal blood vessels in the eye associated with conditions such as the wet form of macular degeneration. Verteporfin accumulates in these abnormal blood vessels and, when stimulated by nonthermal red light with a wavelength of 693 nm in the presence of oxygen, produces highly reactive short-lived singlet oxygen and other reactive oxygen radicals, resulting in local damage to the endothelium and blockage of the vessels."
drug:Vibriolysin	"Vibriolysin is a proteolytic enzyme secreted by the marine microorganism Vibrio proteolyticus. It is a new agent for enzymatic debridement, shown to rapidly and thoroughly hydrolyze burn wound eschar within full-thickness wounds."
drug:Vidarabine	"A nucleoside antibiotic isolated from Streptomyces antibioticus. It has some antineoplastic properties and has broad spectrum activity against DNA viruses in cell cultures and significant antiviral activity against infections caused by a variety of viruses such as the herpes viruses, the vaccinia VIRUS and varicella zoster virus. [PubChem]"
drug:Vigabatrin	"An analogue of gamma-aminobutyric acid, vigabatrin is an irreversible inhibitor of 4-aminobutyrate transaminase, the enzyme responsible for the catabolism of gamma-aminobutyric acid. (From Martindale The Extra Pharmacopoeia, 31st ed). Off-label uses include treatment of cocaine dependence. "
drug:Vilazodone	"Vilazodone is a novel compound with combined high affinity and selectivity for the 5-hydroxytryptamine (5-HT) transporter and 5-HT(1A) receptors. It has been shown to be equally efficacious as other antidepressants with similar gastrointestinal side effects and possibly with reduced sexual side effects and weight gain. Vilazodone is an antidepressant agent that can used as an alternative for patients who cannot tolerate therapy with other antidepressant classes such as selective serotonin reuptake inhibitors or serotonin norepinephrine reuptake inhibitors. Treatment should be titrated towards the target dose, which is 40mg per day."
drug:Vildagliptin	"Vildagliptin, previously identified as LAF237, is a new oral anti-hyperglycemic agent (anti-diabetic drug) of the new dipeptidyl peptidase-4 (DPP-4) inhibitor class of drugs. Vildagliptin inhibits the inactivation of GLP-1 and GIP by DPP-4, allowing GLP-1 and GIP to potentiate the secretion of insulin in the beta cells and suppress glucaon release by the alpha cells of the islets of Langerhans in the pancreas. It is currently in clinical trials in the U.S. and has been shown to reduce hyperglycemia in type 2 diabetes mellitus. While the drug is still not approved for use in the US, it was approved in Feb 2008 by European Medicines Agency for use within the EU and is listed on the Australian PBS with certain restrictions."
drug:Vinblastine	"Antitumor alkaloid isolated from Vinca rosea. (Merck, 11th ed.)"
drug:Vincristine	"Vincristine is an antitumor vinca alkaloid isolated from Vinca Rosea. It is marketed under several brand names, many of which have different formulations such as Marqibo (liposomal injection) and Vincasar. Vincristine is indicated for the treatment of acute leukaemia, malignant lymphoma, Hodgkin's disease, acute erythraemia, and acute panmyelosis. vincristine sulfate is often chosen as part of polychemotherapy because of lack of significant bone–marrow suppression (at recommended doses) and of unique clinical toxicity (neuropathy). "
drug:Vindesine	"Vinblastine derivative with antineoplastic activity against cancer. Major side effects are myelosuppression and neurotoxicity. Vindesine is used extensively in chemotherapy protocols (antineoplastic combined chemotherapy protocols). [PubChem]"
drug:Vinorelbine	"Vinorelbine (Navelbine&reg;) is an anti-mitotic chemotherapy drug that is given as a treatment for some types of cancer, including breast cancer and non-small cell lung cancer. [Wikipedia]"
drug:Vinylglycine	"Vinylglycine is an irreversible inhibitor of aspartate aminotransferase."
drug:Vinylsulphonic Acid	" experimental This compound belongs to the sulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R ≠ H). Sulfonic Acids Organic Compounds Organic Acids and Derivatives Sulfonic Acids and Derivatives Sulfonic Acids Sulfonyls Organic Sulfites Polyamines polyamine logP -1.9 ALOGPS logS -0.73 ALOGPS Water Solubility 2.02e+01 g/l ALOGPS logP -0.23 ChemAxon IUPAC Name ethenesulfonic acid ChemAxon Traditional IUPAC Name vinylsulphonic acid ChemAxon Molecular Weight 108.116 ChemAxon Monoisotopic Weight 107.988114684 ChemAxon SMILES OS(=O)(=O)C=C ChemAxon Molecular Formula C2H4O3S ChemAxon InChI InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5) ChemAxon InChIKey InChIKey=NLVXSWCKKBEXTG-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 54.37 ChemAxon Refractivity 20.69 ChemAxon Polarizability 8.59 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) -1.3 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 62474 PubChem Substance 46507963 PDB VSO BE0003136 Phosphonoacetaldehyde hydrolase Bacillus cereus unknown Phosphonoacetaldehyde hydrolase Involved in catalytic activity Involved in phosphonate degradation phnX Cytoplasmic None 4.5 30060.0 Bacillus cereus UniProtKB O31156 UniProt Accession PHNX_BACCE EC 3.11.1.1 Phosphonatase Phosphonoacetaldehyde phosphonohydrolase >Phosphonoacetaldehyde hydrolase MKIEAVIFDWAGTTVDYGCFAPLEVFMEIFHKRGVAITAEEARKPMGLLKIDHVRALTEM PRIASEWNRVFRQLPTEADIQEMYEEFEEILFAILPRYASPINGVKEVIASLRERGIKIG STTGYTREMMDIVAKEAALQGYKPDFLVTPDDVPAGRPYPWMCYKNAMELGVYPMNHMIK VGDTVSDMKEGRNAGMWTVGVILGSSELGLTEEEVENMDSVELREKIEVVRNRFVENGAH FTIETMQELESVMEHIEKQELIIS PF00702 Hydrolase function catalytic activity function hydrolase activity function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoglycolate phosphatase activity process physiological process process metabolism "
drug:Violaxanthin	" experimental This compound belongs to the xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Xanthophylls Organic Compounds Lipids Prenol Lipids Tetraterpenes Cyclohexanols Oxepanes Cyclic Alcohols and Derivatives Ethers Epoxides Polyamines cyclohexanol oxepane cyclic alcohol secondary alcohol ether polyamine oxirane alcohol logP 8.33 ALOGPS logS -6 ALOGPS Water Solubility 5.68e-04 g/l ALOGPS logP 7.26 ChemAxon IUPAC Name (1R,3R,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol ChemAxon Traditional IUPAC Name violaxanthin ChemAxon Molecular Weight 600.8702 ChemAxon Monoisotopic Weight 600.41786028 ChemAxon SMILES O[C@H]1C[C@]2(C)O[C@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@H](O)CC3(C)C)C(C)(C)C1 ChemAxon Molecular Formula C40H56O4 ChemAxon InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37-,38+,39+,40-/m1/s1 ChemAxon InChIKey InChIKey=SZCBXWMUOPQSOX-PSXNNQPNSA-N ChemAxon Polar Surface Area (PSA) 65.52 ChemAxon Refractivity 192.33 ChemAxon Polarizability 74.29 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.84 ChemAxon pKa (strongest basic) -2.7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936684 PubChem Substance 46505440 PDB XAT "
drug:Viomycin	"Viomycin is a member of the tuberactinomycin family, a group of nonribosomal peptide antibiotics exhibiting anti-tuberculosis properties. The tuberactinomycin family is an essential component in the drug cocktail currently used to fight infections of Mycobacterium tuberculosis. Viomycin was the first member of the tuberactinomycins to be isolated and identified and was used to treat TB until it was replaced by the less toxic, but structurally related compound, capreomycin. The tuberactinomycins target bacterial ribosomes, binding RNA and disrupting bacterial protein biosynthesis. It is produced by the actinomycete Streptomyces puniceus, that binds to RNA and inhibits prokaryotic protein synthesis and certain forms of RNA splicing. [Wikipedia]"
drug:Virginiamycin M1	"Pristinamycin IIA is a macrolide antibiotic. It is a member of the streptogramin A group of antibiotics and one component of pristinamycin (the other being pristinamycin IA). It is produced by Streptomyces graminofaciens and other bacteria."
drug:Virginiamycin factor S1	"One of the components of virginiamycin, a cyclic polypeptide antibiotic complex from streptomyces virginiae, s. Loidensis, s. Mitakaensis, s. Pristina-spiralis, s. Ostreogriseus, and others. It is used to treat infections with gram-positive organisms and as a growth promoter in cattle, swine, and poultry."
drug:Vismodegib	"Vismodegib inhibits the hedgehog signalling pathway and is indicated for treatment of adult basal cell carcinoma. FDA approved on Jan 30, 2012. "
drug:Vitamin A	"Retinol and derivatives of retinol that play an essential role in metabolic functioning of the retina, the growth of and differentiation of epithelial tissue, the growth of bone, reproduction, and the immune response. Dietary vitamin A is derived from a variety of carotenoids found in plants. It is enriched in the liver, egg yolks, and the fat component of dairy products. [PubChem]"
drug:Vitamin B6 Complexed with 2-Amino-Hexanoic Acid	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Organic Phosphoric Acids Pyridines and Derivatives Organophosphate Esters Polyols Enolates Dialkylamines Carboxylic Acids Polyamines pyridine phosphoric acid ester organic phosphate polyol carboxylic acid polyamine secondary amine enolate secondary aliphatic amine amine organonitrogen compound logP -0.29 ALOGPS logS -2.7 ALOGPS Water Solubility 6.87e-01 g/l ALOGPS logP -2.7 ChemAxon IUPAC Name (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid ChemAxon Traditional IUPAC Name (2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid ChemAxon Molecular Weight 362.3154 ChemAxon Monoisotopic Weight 362.124287612 ChemAxon SMILES CCCC[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C14H23N2O7P ChemAxon InChI InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m1/s1 ChemAxon InChIKey InChIKey=NHVFCSUYJRWFNW-GFCCVEGCSA-N ChemAxon Polar Surface Area (PSA) 149.21 ChemAxon Refractivity 85.71 ChemAxon Polarizability 34.75 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.19 ChemAxon pKa (strongest basic) 10.08 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936548 PubChem Substance 46508563 PDB PY6 BE0001217 Aspartate aminotransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Aspartate aminotransferase Amino acid transport and metabolism L-aspartate + 2-oxoglutarate = oxaloacetate + L-glutamate aspC Cytoplasm None 5.5 43574.0 Escherichia coli (strain K12) GenBank Gene Database X03629 GenBank Protein Database 41011 UniProtKB P00509 UniProt Accession AAT_ECOLI ASPAT EC 2.6.1.1 Transaminase A >Aspartate aminotransferase MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENE TTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSV KRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGC CHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIV ASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSN DALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLR LREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL >1191 bp ATGTTTGAGAACATTACCGCCGCTCCTGCCGACCCGATTCTGGGCCTGGCCGATCTGTTT CGTGCCGATGAACGTCCCGGCAAAATTAACCTCGGGATTGGTGTCTATAAAGATGAGACG GGCAAAACCCCGGTACTGACCAGCGTGAAAAAGGCTGAACAGTATCTGCTCGAAAATGAA ACCACCAAAAATTACCTCGGCATTGACGGCATCCCTGAATTTGGTCGCTGCACTCAGGAA CTGCTGTTTGGTAAAGGTAGCGCCCTGATCAATGACAAACGTGCTCGCACGGCACAGACT CCGGGGGGCACTGGCGCACTACGCGTGGCTGCCGATTTCCTGGCAAAAAATACCAGCGTT AAGCGTGTGTGGGTGAGCAACCCAAGCTGGCCGAACCATAAGAGCGTCTTTAACTCTGCA GGTCTGGAAGTTCGTGAATACGCTTATTATGATGCGGAAAATCACACTCTTGACTTCGAT GCACTGATTAACAGCCTGAATGAAGCTCAGGCTGGCGACGTAGTGCTGTTCCATGGCTGC TGCCATAACCCAACCGGTATCGACCCTACGCTGGAACAATGGCAAACACTGGCACAACTC TCCGTTGAGAAAGGCTGGTTACCGCTGTTTGACTTCGCTTACCAGGGTTTTGCCCGTGGT CTGGAAGAAGATGCTGAAGGACTGCGCGCTTTCGCGGCTATGCATAAAGAGCTGATTGTT GCCAGTTCCTACTCTAAAAACTTTGGCCTGTACAACGAGCGTGTTGGCGCTTGTACTCTG GTTGCTGCCGACAGTGAAACCGTTGATCGCGCATTCAGCCAAATGAAAGCGGCGATTCGC GCTAACTACTCTAACCCACCAGCACACGGCGCTTCTGTTGTTGCCACCATCCTGAGCAAC GATGCGTTACGTGCGATTTGGGAACAAGAGCTGACTGATATGCGCCAGCGTATTCAGCGT ATGCGTCAGTTGTTCGTCAATACGCTGCAGGAAAAAGGCGCAAACCGCGACTTCAGCTTT ATCATCAAACAGAACGGCATGTTCTCCTTCAGTGGCCTGACAAAAGAACAAGTGCTGCGT CTGCGCGAAGAGTTTGGCGTATATGCGGTTGCTTCTGGTCGCGTAAATGTGGCCGGGATG ACACCAGATAACATGGCTCCGCTGTGCGAAGCGATTGTGGCAGTGCTGTAA PF00155 Aminotran_1_2 function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process biosynthesis process physiological process "
drug:Vitamin B6 Complexed with 2-Amino-Pentanoic Acid	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Organic Phosphoric Acids Pyridines and Derivatives Organophosphate Esters Polyols Enolates Dialkylamines Carboxylic Acids Polyamines pyridine phosphoric acid ester organic phosphate polyol carboxylic acid polyamine secondary amine enolate secondary aliphatic amine amine organonitrogen compound logP -1.1 ALOGPS logS -2.5 ALOGPS Water Solubility 1.00e+00 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid ChemAxon Traditional IUPAC Name (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid ChemAxon Molecular Weight 348.2888 ChemAxon Monoisotopic Weight 348.108637548 ChemAxon SMILES CCC[C@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O ChemAxon Molecular Formula C13H21N2O7P ChemAxon InChI InChI=1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1 ChemAxon InChIKey InChIKey=YYAMSLLSQINIQO-NSHDSACASA-N ChemAxon Polar Surface Area (PSA) 149.21 ChemAxon Refractivity 81.11 ChemAxon Polarizability 33.03 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.14 ChemAxon pKa (strongest basic) 10.08 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 444861 PubChem Substance 46508757 PDB PY5 BE0001217 Aspartate aminotransferase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Aspartate aminotransferase Amino acid transport and metabolism L-aspartate + 2-oxoglutarate = oxaloacetate + L-glutamate aspC Cytoplasm None 5.5 43574.0 Escherichia coli (strain K12) GenBank Gene Database X03629 GenBank Protein Database 41011 UniProtKB P00509 UniProt Accession AAT_ECOLI ASPAT EC 2.6.1.1 Transaminase A >Aspartate aminotransferase MFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENE TTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSV KRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGC CHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIV ASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSN DALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLR LREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL >1191 bp ATGTTTGAGAACATTACCGCCGCTCCTGCCGACCCGATTCTGGGCCTGGCCGATCTGTTT CGTGCCGATGAACGTCCCGGCAAAATTAACCTCGGGATTGGTGTCTATAAAGATGAGACG GGCAAAACCCCGGTACTGACCAGCGTGAAAAAGGCTGAACAGTATCTGCTCGAAAATGAA ACCACCAAAAATTACCTCGGCATTGACGGCATCCCTGAATTTGGTCGCTGCACTCAGGAA CTGCTGTTTGGTAAAGGTAGCGCCCTGATCAATGACAAACGTGCTCGCACGGCACAGACT CCGGGGGGCACTGGCGCACTACGCGTGGCTGCCGATTTCCTGGCAAAAAATACCAGCGTT AAGCGTGTGTGGGTGAGCAACCCAAGCTGGCCGAACCATAAGAGCGTCTTTAACTCTGCA GGTCTGGAAGTTCGTGAATACGCTTATTATGATGCGGAAAATCACACTCTTGACTTCGAT GCACTGATTAACAGCCTGAATGAAGCTCAGGCTGGCGACGTAGTGCTGTTCCATGGCTGC TGCCATAACCCAACCGGTATCGACCCTACGCTGGAACAATGGCAAACACTGGCACAACTC TCCGTTGAGAAAGGCTGGTTACCGCTGTTTGACTTCGCTTACCAGGGTTTTGCCCGTGGT CTGGAAGAAGATGCTGAAGGACTGCGCGCTTTCGCGGCTATGCATAAAGAGCTGATTGTT GCCAGTTCCTACTCTAAAAACTTTGGCCTGTACAACGAGCGTGTTGGCGCTTGTACTCTG GTTGCTGCCGACAGTGAAACCGTTGATCGCGCATTCAGCCAAATGAAAGCGGCGATTCGC GCTAACTACTCTAACCCACCAGCACACGGCGCTTCTGTTGTTGCCACCATCCTGAGCAAC GATGCGTTACGTGCGATTTGGGAACAAGAGCTGACTGATATGCGCCAGCGTATTCAGCGT ATGCGTCAGTTGTTCGTCAATACGCTGCAGGAAAAAGGCGCAAACCGCGACTTCAGCTTT ATCATCAAACAGAACGGCATGTTCTCCTTCAGTGGCCTGACAAAAGAACAAGTGCTGCGT CTGCGCGAAGAGTTTGGCGTATATGCGGTTGCTTCTGGTCGCGTAAATGTGGCCGGGATG ACACCAGATAACATGGCTCCGCTGTGCGAAGCGATTGTGGCAGTGCTGTAA PF00155 Aminotran_1_2 function transferase activity function transferase activity, transferring nitrogenous groups function transaminase activity function catalytic activity process biosynthesis process physiological process process metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism "
drug:Vitamin C	"A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant. [PubChem]"
drug:Vitamin E	"A generic descriptor for all tocopherols and tocotrienols that exhibit alpha-tocopherol activity. By virtue of the phenolic hydrogen on the 2H-1-benzopyran-6-ol nucleus, these compounds exhibit varying degree of antioxidant activity, depending on the site and number of methyl groups and the type of isoprenoids. [PubChem]"
drug:Voacamine	"Voacamine is an alkaloid isolated from the bark of the <i>Pescheria fuchsiae folia</i> tree. It is an antimalarial drug approved for use in several African countries. Voacamine is also under investigation for use in modulating multidrug-resistance in tumor cells. "
drug:Voglibose	"Voglibose (INN and USAN) is an alpha-glucosidase inhibitor used for lowering post-prandial blood glucose levels in people with diabetes mellitus. It is made in India by Ranbaxy Labs and sold under the trade name Volix. [Wikipedia]"
drug:Voriconazole	"Voriconazole (Vfend®, Pfizer) is a triazole antifungal medication used to treat serious fungal infections. It is used to treat invasive fungal infections that are generally seen in patients who are immunocompromised. These include invasive candidiasis, invasive aspergillosis, and emerging fungal infections."
drug:Vorinostat	"Vorinostat (rINN) or suberoylanilide hydroxamic acid (SAHA), is a drug currently under investigation for the treatment of cutaneous T cell lymphoma (CTCL), a type of skin cancer, to be used when the disease persists, gets worse, or comes back during or after treatment with other medicines. It is the first in a new class of agents known as histone deacetylase inhibitors. A recent study suggested that vorinostat also possesses some activity against recurrent glioblastoma multiforme, resulting in a median overall survival of 5.7 months (compared to 4 - 4.4 months in earlier studies). Further brain tumor trials are planned in which vorinostat will be combined with other drugs. [Wikipedia]"
drug:WAY-151693	" experimental This compound belongs to the sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. Sulfanilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Sulfanilides Benzenesulfonamides Aminobenzamides Benzoyl Derivatives Anisoles Toluenes Alkyl Aryl Ethers Pyridines and Derivatives Sulfonyls Sulfonamides Hydroxamic Acids Polyamines Enolates benzoyl anisole phenol ether alkyl aryl ether toluene pyridine sulfonamide sulfonic acid derivative sulfonyl hydroxamic acid carboxamide group polyamine ether enolate carboxylic acid derivative amine organonitrogen compound n-hydroxy-2-[(4-methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-amino]-3-methyl-benzamide Humans and other mammals logP 2.43 ALOGPS logS -4.5 ALOGPS Water Solubility 1.24e-02 g/l ALOGPS logP 2.39 ChemAxon IUPAC Name N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)(4-methoxybenzene)sulfonamido]benzamide ChemAxon Traditional IUPAC Name N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)(4-methoxybenzene)sulfonamido]benzamide ChemAxon Molecular Weight 427.474 ChemAxon Monoisotopic Weight 427.120191487 ChemAxon SMILES COC1=CC=C(C=C1)S(=O)(=O)N(CC1=CC=CN=C1)C1=C(C=CC=C1C)C(=O)NO ChemAxon Molecular Formula C21H21N3O5S ChemAxon InChI InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25) ChemAxon InChIKey InChIKey=AINJYWXKBKRQSX-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 108.83 ChemAxon Refractivity 112.59 ChemAxon Polarizability 42.25 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.5 ChemAxon pKa (strongest basic) 4.81 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 4368 PubChem Substance 46508910 ChemSpider 4215 PDB WAY BE0000966 Collagenase 3 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Collagenase 3 Involved in protease activity Degrades collagen type I. Does not act on gelatin or casein. Could have a role in tumoral process MMP13 11q22.3 Cytoplasmic None 5.31 53820.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7159 GenAtlas MMP13 GeneCards MMP13 GenBank Gene Database X75308 GenBank Protein Database 516386 UniProtKB P45452 UniProt Accession MMP13_HUMAN Collagenase 3 precursor EC 3.4.24.- Matrix metalloproteinase-13 MMP-13 >Collagenase 3 precursor MHPGVLAAFLFLSWTHCRALPLPSGGDEDDLSEEDLQFAERYLRSYYHPTNLAGILKENA ASSMTERLREMQSFFGLEVTGKLDDNTLDVMKKPRCGVPDVGEYNVFPRTLKWSKMNLTY RIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDG PSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALM FPIYTYTGKSHFMLPDDDVQGIQSLYGPGDEDPNPKHPKTPDKCDPSLSLDAITSLRGET MIFKDRFFWRLHPQQVDAELFLTKSFWPELPNRIDAAYEHPSHDLIFIFRGRKFWALNGY DILEGYPKKISELGLPKEVKKISAAVHFEDTGKTLLFSGNQVWRYDDTNHIMDKDYPRLI EEDFPGIGDKVDAVYEKNGYIYFFNGPIQFEYSIWSNRIVRVMPANSILWC >1416 bp ATGCATCCAGGGGTCCTGGCTGCCTTCCTCTTCTTGAGCTGGACTCATTGTCGGGCCCTG CCCCTTCCCAGTGGTGGTGATGAAGATGATTTGTCTGAGGAAGACCTCCAGTTTGCAGAG CGCTACCTGAGATCATACTACCATCCTACAAATCTCGCGGGAATCCTGAAGGAGAATGCA GCAAGCTCCATGACTGAGAGGCTCCGAGAAATGCAGTCTTTCTTCGGCTTAGAGGTGACT GGCAAACTTGACGATAACACCTTAGATGTCATGAAAAAGCCAAGATGCGGGGTTCCTGAT GTGGGTGAATACAATGTTTTCCCTCGAACTCTTAAATGGTCCAAAATGAATTTAACCTAC AGAATTGTGAATTACACCCCTGATATGACTCATTCTGAAGTCGAAAAGGCATTCAAAAAA GCCTTCAAAGTTTGGTCCGATGTAACTCCTCTGAATTTTACCAGACTTCACGATGGCATT GCTGACATCATGATCTCTTTTGGAATTAAGGAGCATGGCGACTTCTACCCATTTGATGGG CCCTCTGGCCTGCTGGCTCATGCTTTTCCTCCTGGGCCAAATTATGGAGGAGATGCCCAT TTTGATGATGATGAAACCTGGACAAGTAGTTCCAAAGGCTACAACTTGTTTCTTGTTGCT GCGCATGAGTTCGGCCACTCCTTAGGTCTTGACCACTCCAAGGACCCTGGAGCACTCATG TTTCCTATCTACACCTACACCGGCAAAAGCCACTTTATGCTTCCTGATGACGATGTACAA GGGATCCAGTCTCTCTATGGTCCAGGAGATGAAGACCCCAACCCTAAACATCCAAAAACG CCAGACAAATGTGACCCTTCCTTATCCCTTGATGCCATTACCAGTCTCCGAGGAGAAACA ATGATCTTTAAAGACAGATTCTTCTGGCGCCTGCATCCTCAGCAGGTTGATGCGGAGCTG TTTTTAACGAAATCATTTTGGCCAGAACTTCCCAACCGTATTGATGCTGCATATGAGCAC CCTTCTCATGACCTCATCTTCATCTTCAGAGGTAGAAAATTTTGGGCTCTTAATGGTTAT GACATTCTGGAAGGTTATCCCAAAAAAATATCTGAACTGGGTCTTCCAAAAGAAGTTAAG AAGATAAGTGCAGCTGTTCACTTTGAGGATACAGGCAAGACTCTCCTGTTCTCAGGAAAC CAGGTCTGGAGATATGATGATACTAACCATATTATGGATAAAGACTATCCGAGACTAATA GAAGAAGACTTCCCAGGAATTGGTGATAAAGTAGATGCTGTCTATGAGAAAAATGGTTAT ATCTATTTTTTCAACGGACCCATACAGTTTGAATACAGCATCTGGAGTAACCGTATTGTT CGCGTCATGCCAGCAAATTCCATTTTGTGGTGTTAA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process "
drug:WF10	"WF10 is a chlorite-based, immunomodulating drug is developed by Nuvo Research Inc. Certain preclinical evidence and clinical pilot data suggest that WF10 may be effective in treating certain cancers. The Corporation believes the research to-date demonstrates that WF10 acts on macrophages (a type of white blood cell) by modulating the balance between inflammation and phagocytosis, a state in which the body digests foreign, potentially harmful substances. The Corporation has commenced a Phase II clinical trial in an effort to demonstrate the efficacy of WF10 in combination with Xeloda (capecitabine) in the treatment of pancreatic cancer. The trial is being conducted in Germany at the University of Heidelberg and the National Centre for Tumor Diseases."
drug:WL-1002	"WL-1002 is developed by Winston Laboratories which is a topical cream formulation of 075% zucapaicin (also known as civamide), for the treatment of pain due to osteoarthritis."
drug:WRR-112	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Phenylpropylamines Beta Hydroxy Acids and Derivatives Secondary Alcohols Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Polyamines Aldehydes phenylpropylamine beta-hydroxy acid hydroxy acid benzene carboxamide group secondary alcohol secondary carboxylic acid amide carboxylic acid enolate polyamine alcohol amine organonitrogen compound aldehyde logP 1.26 ALOGPS logS -3.4 ALOGPS Water Solubility 1.49e-01 g/l ALOGPS logP 1.48 ChemAxon IUPAC Name (3S)-3-hydroxy-3-{[(1S)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid ChemAxon Traditional IUPAC Name (3S)-3-hydroxy-3-{[(1S)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid ChemAxon Molecular Weight 364.436 ChemAxon Monoisotopic Weight 364.199822016 ChemAxon SMILES [H][C@](O)(CC(O)=O)C(=O)N[C@@]([H])(CCC1=CC=CC=C1)C(=O)NCCC(C)C ChemAxon Molecular Formula C19H28N2O5 ChemAxon InChI InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16-/m0/s1 ChemAxon InChIKey InChIKey=KVZMXOVSHIMGNA-HOTGVXAUSA-N ChemAxon Polar Surface Area (PSA) 115.73 ChemAxon Refractivity 96.53 ChemAxon Polarizability 39.79 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 4 ChemAxon pKa (strongest basic) -3.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289294 PubChem Substance 46504442 ChemSpider 4451288 PDB RL2 BE0001292 Cruzipain Trypanosoma cruzi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cruzipain Involved in cysteine-type endopeptidase activity The cysteine protease may play an important role in the development and differentiation of the parasites at several stages of their life cycle Cytoplasmic None 6.01 49836.0 Trypanosoma cruzi GenBank Gene Database M84342 GenBank Protein Database 162048 UniProtKB P25779 UniProt Accession CYSP_TRYCR Cruzaine Cruzipain precursor EC 3.4.22.51 Major cysteine proteinase >Cruzipain precursor MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLS VFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEV VGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDK TDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVEL PQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYW IIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSY FVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVR SSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL >1404 bp ATGTCTGGCTGGGCGCGTGCGCTGTTGCTCGCGGCCGTCCTGGTCGTCATGGCGTGCCTC GTCCCCGCGGCGACGGCGAGCCTGCATGCGGAGGAGACGCTGACGTCGCAATTCGCAGAA TTCAAGCAGAAGCATGGCAGGGTGTACGAGAGCGCCGCGGAGGAGGCGTTCCGCCTGAGC GTGTTCAGGGAGAACCTGTTTCTTGCGAGGCTGCACGCCGCGGCAAACCCACACGCGACC TTCGGCGTCACGCCCTTCTCGGACCTCACGCGCGAGGAATTCCGGTCCCGCTACCACAAC GGCGCGGCGCACTTTGCGGCGGCGCAGGAGCGCGCGAGAGTGCCGGTGAAGGTGGAGGTA GTTGGCGCGCCCGCGGCAGTGGATTGGCGTGCGAGAGGCGCCGTGACAGCCGTCAAGGAC CAGGGCCAATGCGGTTCGTGCTGGGCCTTCTCCGCCATTGGCAACGTTGAGTGCCAGTGG TTTCTTGCCGGCCACCCGCTGACGAACCTGTCGGAGCAGATGCTCGTGTCGTGCGACAAA ACGGACTCTGGCTGCAGTGGTGGCCTGATGAACAACGCCTTTGAGTGGATTGTGCAGGAG AATAACGGCGCCGTGTACACGGAGGACAGCTACCCTTATGCGTCGGGCGAGGGGATATCG CCGCCGTGCACGACGTCAGGCCACACGGTGGGTGCCACGATTACCGGTCACGTTGAATTA CCTCAGGACGAGGCCCAAATAGCCGCATGGCTTGCAGTCAATGGCCCGGTTGCCGTTGCC GTCGACGCCAGCAGCTGGATGACCTACACGGGCGGCGTTATGACGAGCTGCGTCTCCGAG CAGCTGGATCACGGCGTTCTTCTCGTCGGCTACAATGACAGCGCCGCAGTGCCGTACTGG ATCATCAAGAACTCGTGGACCACGCAGTGGGGCGAGGAAGGCTACATCCGCATTGCAAAG GGCTCGAACCAGTGCCTTGTCAAGGAGGAGGCGAGCTCCGCGGTGGTCGGTGGTCCCGGA CCCACTCCCGAGCCAACCACCACGACAACCACAAGTGCCCCAGGACCGTCCCCATCGTAC TTTGTGCAGATGTCCTGCACTGACGCTGCGTGCATTGTCGGGTGCGAGAACGTGACGTTA CCGACCGGTCAGTGTCTCCTGACCACCAGCGGCGTCTCTGCCATTGTCACGTGCGGTGCT GAGACTCTCACAGAAGAAGTCTTCCTTACGAGTACGCACTGCAGCGGCCCATCGGTGAGG TCCTCTGTTCCTCTCAACAAATGCAACCGGCTTTTAAGAGGCTCCGTTGAGTTCTTCTGC GGCTCCAGCTCCAGTGGCCGACTGGCCGACGTGGACAGGCAGCGTCGCCATCAGCCATAC CACAGCCGTCATCGCCGCCTCTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function hydrolase activity function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0001504 Cathepsin F Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cathepsin F Involved in cysteine-type endopeptidase activity Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis CTSF 11q13 Lysosome None 8.33 53366.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2531 GenAtlas CTSF GeneCards CTSF GenBank Gene Database AJ007331 GenBank Protein Database 4826528 UniProtKB Q9UBX1 UniProt Accession CATF_HUMAN Cathepsin F precursor CATSF EC 3.4.22.41 >Cathepsin F precursor MAPWLQLLSLLGLLPGAVAAPAQPRAASFQAWGPPSPELLAPTRFALEMFNRGRAAGTRA VLGLVRGRVRRAGQGSLYSLEATLEEPPCNDPMVCRLPVSKKTLLCSFQVLDELGRHVLL RKDCGPVDTKVPGAGEPKSAFTQGSAMISSLSQNHPDNRNETFSSVISLLNEDPLSQDLP VKMASIFKNFVITYNRTYESKEEARWRLSVFVNNMVRAQKIQALDRGTAQYGVTKFSDLT EEEFRTIYLNTLLRKEPGNKMKQAKSVGDLAPPEWDWRSKGAVTKVKDQGMCGSCWAFSV TGNVEGQWFLNQGTLLSLSEQELLDCDKMDKACMGGLPSNAYSAIKNLGGLETEDDYSYQ GHMQSCNFSAEKAKVYINDSVELSQNEQKLAAWLAKRGPISVAINAFGMQFYRHGISRPL RPLCSPWLIDHAVLLVGYGNRSDVPFWAIKNSWGTDWGEKGYYYLHRGSGACGVNTMASS AVVD >1455 bp ATGGCGCCCTGGCTGCAGCTCCTGTCGCTGCTGGGGCTGCTCCCGGGCGCAGTGGCCGCC CCCGCCCAGCCCCGAGCCGCCAGCTTTCAGGCCTGGGGGCCGCCGTCCCCGGAGCTGCTG GCGCCCACCCGCTTCGCGCTGGAGATGTTCAACCGCGGCCGGGCTGCGGGGACGCGGGCC GTGCTGGGCCTTGTGCGCGGCCGCGTCCGCCGGGCGGGTCAGGGGTCGCTGTACTCCCTG GAGGCCACCCTGGAGGAGCCACCCTGCAACGACCCCATGGTGTGCCGGCTCCCCGTGTCC AAGAAAACCCTGCTCTGCAGCTTCCAAGTCCTGGATGAGCTCGGAAGACACGTGCTGCTG CGGAAGGACTGTGGCCCAGTGGACACCAAGGTTCCAGGTGCTGGGGAGCCCAAGTCAGCC TTCACTCAGGGCTCAGCCATGATTTCTTCTCTGTCCCAAAACCATCCAGACAACAGAAAC GAGACTTTCAGCTCAGTCATTTCCCTGTTGAATGAGGATCCCCTGTCCCAGGACTTGCCT GTGAAGATGGCTTCAATCTTCAAGAACTTTGTCATTACCTATAACCGGACATATGAGTCA AAGGAAGAAGCCCGGTGGCGCCTGTCCGTCTTTGTCAATAACATGGTGCGAGCACAGAAG ATCCAGGCCCTGGACCGTGGGACAGCTCAGTATGGAGTCACCAAGTTCAGTGATCTCACA GAGGAGGAGTTCCGCACTATCTACCTGAATACTCTCCTGAGGAAAGAGCCTGGCAACAAG ATGAAGCAAGCCAAGTCTGTGGGTGACCTCGCCCCACCTGAATGGGACTGGAGGAGTAAG GGGGCTGTCACAAAAGTCAAAGACCAGGGCATGTGTGGCTCCTGCTGGGCCTTCTCAGTC ACAGGCAATGTGGAGGGCCAGTGGTTTCTCAACCAGGGGACCCTGCTCTCCCTCTCTGAA CAGGAGCTCTTGGACTGTGACAAGATGGACAAGGCCTGCATGGGCGGCTTGCCCTCCAAT GCCTACTCGGCCATAAAGAATTTGGGAGGGCTGGAGACAGAGGATGACTACAGCTACCAG GGTCACATGCAGTCCTGCAACTTCTCAGCAGAGAAGGCCAAGGTCTACATCAATGACTCC GTGGAGCTGAGCCAGAACGAGCAGAAGCTGGCAGCCTGGCTGGCCAAGAGAGGCCCAATC TCCGTGGCCATCAATGCCTTTGGCATGCAGTTTTACCGCCACGGGATCTCCCGCCCTCTC CGGCCCCTCTGCAGCCCTTGGCTCATTGACCATGCGGTGTTGCTTGTGGGCTACGGCAAC CGCTCTGACGTTCCCTTTTGGGCCATCAAGAACAGCTGGGGCACTGACTGGGGTGAGAAG GGTTACTACTACTTGCATCGTGGGTCCGGGGCCTGTGGCGTGAACACCATGGCCAGCTCG GCGGTGGTGGACTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function hydrolase activity function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:WRR-204	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Amphetamines and Derivatives Benzyloxycarbonyls Phenylpropylamines Benzylethers Sulfonyls Organic Sulfites Sulfonic Acids and Derivatives Carbamic Acids and Derivatives Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Enolates Ethers amphetamine or derivative benzyloxycarbonyl phenylpropylamine benzylether benzene sulfonyl organic sulfite sulfonic acid derivative carbamic acid derivative carboxamide group secondary carboxylic acid amide polyamine ether enolate carboxylic acid amine organonitrogen compound logP 4.54 ALOGPS logS -7 ALOGPS Water Solubility 5.70e-05 g/l ALOGPS logP 6.29 ChemAxon IUPAC Name benzyl N-[(1S)-1-{[(3R)-1-(phenoxysulfonyl)-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate ChemAxon Traditional IUPAC Name benzyl N-[(1S)-1-{[(3R)-1-(phenoxysulfonyl)-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate ChemAxon Molecular Weight 600.724 ChemAxon Monoisotopic Weight 600.229407584 ChemAxon SMILES O=C(N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CCC1=CC=CC=C1)CCS(=O)(=O)OC1=CC=CC=C1)OCC1=CC=CC=C1 ChemAxon Molecular Formula C34H36N2O6S ChemAxon InChI InChI=1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32+/m1/s1 ChemAxon InChIKey InChIKey=SUGQHICXCRBQOI-BHYZAODMSA-N ChemAxon Polar Surface Area (PSA) 110.8 ChemAxon Refractivity 164.97 ChemAxon Polarizability 64.37 ChemAxon Rotatable Bond Count 16 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.16 ChemAxon pKa (strongest basic) -3.6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936992 PubChem Substance 46505139 PDB VSC BE0001292 Cruzipain Trypanosoma cruzi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cruzipain Involved in cysteine-type endopeptidase activity The cysteine protease may play an important role in the development and differentiation of the parasites at several stages of their life cycle Cytoplasmic None 6.01 49836.0 Trypanosoma cruzi GenBank Gene Database M84342 GenBank Protein Database 162048 UniProtKB P25779 UniProt Accession CYSP_TRYCR Cruzaine Cruzipain precursor EC 3.4.22.51 Major cysteine proteinase >Cruzipain precursor MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLS VFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEV VGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDK TDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVEL PQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYW IIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSY FVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVR SSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL >1404 bp ATGTCTGGCTGGGCGCGTGCGCTGTTGCTCGCGGCCGTCCTGGTCGTCATGGCGTGCCTC GTCCCCGCGGCGACGGCGAGCCTGCATGCGGAGGAGACGCTGACGTCGCAATTCGCAGAA TTCAAGCAGAAGCATGGCAGGGTGTACGAGAGCGCCGCGGAGGAGGCGTTCCGCCTGAGC GTGTTCAGGGAGAACCTGTTTCTTGCGAGGCTGCACGCCGCGGCAAACCCACACGCGACC TTCGGCGTCACGCCCTTCTCGGACCTCACGCGCGAGGAATTCCGGTCCCGCTACCACAAC GGCGCGGCGCACTTTGCGGCGGCGCAGGAGCGCGCGAGAGTGCCGGTGAAGGTGGAGGTA GTTGGCGCGCCCGCGGCAGTGGATTGGCGTGCGAGAGGCGCCGTGACAGCCGTCAAGGAC CAGGGCCAATGCGGTTCGTGCTGGGCCTTCTCCGCCATTGGCAACGTTGAGTGCCAGTGG TTTCTTGCCGGCCACCCGCTGACGAACCTGTCGGAGCAGATGCTCGTGTCGTGCGACAAA ACGGACTCTGGCTGCAGTGGTGGCCTGATGAACAACGCCTTTGAGTGGATTGTGCAGGAG AATAACGGCGCCGTGTACACGGAGGACAGCTACCCTTATGCGTCGGGCGAGGGGATATCG CCGCCGTGCACGACGTCAGGCCACACGGTGGGTGCCACGATTACCGGTCACGTTGAATTA CCTCAGGACGAGGCCCAAATAGCCGCATGGCTTGCAGTCAATGGCCCGGTTGCCGTTGCC GTCGACGCCAGCAGCTGGATGACCTACACGGGCGGCGTTATGACGAGCTGCGTCTCCGAG CAGCTGGATCACGGCGTTCTTCTCGTCGGCTACAATGACAGCGCCGCAGTGCCGTACTGG ATCATCAAGAACTCGTGGACCACGCAGTGGGGCGAGGAAGGCTACATCCGCATTGCAAAG GGCTCGAACCAGTGCCTTGTCAAGGAGGAGGCGAGCTCCGCGGTGGTCGGTGGTCCCGGA CCCACTCCCGAGCCAACCACCACGACAACCACAAGTGCCCCAGGACCGTCCCCATCGTAC TTTGTGCAGATGTCCTGCACTGACGCTGCGTGCATTGTCGGGTGCGAGAACGTGACGTTA CCGACCGGTCAGTGTCTCCTGACCACCAGCGGCGTCTCTGCCATTGTCACGTGCGGTGCT GAGACTCTCACAGAAGAAGTCTTCCTTACGAGTACGCACTGCAGCGGCCCATCGGTGAGG TCCTCTGTTCCTCTCAACAAATGCAACCGGCTTTTAAGAGGCTCCGTTGAGTTCTTCTGC GGCTCCAGCTCCAGTGGCCGACTGGCCGACGTGGACAGGCAGCGTCGCCATCAGCCATAC CACAGCCGTCATCGCCGCCTCTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis "
drug:WRR-99	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Phenylpropylamines Beta Hydroxy Acids and Derivatives Secondary Alcohols Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Polyamines Aldehydes phenylpropylamine beta-hydroxy acid hydroxy acid benzene carboxamide group secondary alcohol secondary carboxylic acid amide carboxylic acid enolate polyamine alcohol amine organonitrogen compound aldehyde logP 1.26 ALOGPS logS -3.4 ALOGPS Water Solubility 1.49e-01 g/l ALOGPS logP 1.48 ChemAxon IUPAC Name (3S)-3-hydroxy-3-{[(1R)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid ChemAxon Traditional IUPAC Name (3S)-3-hydroxy-3-{[(1R)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid ChemAxon Molecular Weight 364.436 ChemAxon Monoisotopic Weight 364.199822016 ChemAxon SMILES [H][C@](O)(CC(O)=O)C(=O)N[C@]([H])(CCC1=CC=CC=C1)C(=O)NCCC(C)C ChemAxon Molecular Formula C19H28N2O5 ChemAxon InChI InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1 ChemAxon InChIKey InChIKey=KVZMXOVSHIMGNA-CVEARBPZSA-N ChemAxon Polar Surface Area (PSA) 115.73 ChemAxon Refractivity 96.53 ChemAxon Polarizability 39.79 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 4 ChemAxon pKa (strongest basic) -3.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289258 PubChem Substance 46505552 ChemSpider 4451259 PDB R99 BE0001292 Cruzipain Trypanosoma cruzi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cruzipain Involved in cysteine-type endopeptidase activity The cysteine protease may play an important role in the development and differentiation of the parasites at several stages of their life cycle Cytoplasmic None 6.01 49836.0 Trypanosoma cruzi GenBank Gene Database M84342 GenBank Protein Database 162048 UniProtKB P25779 UniProt Accession CYSP_TRYCR Cruzaine Cruzipain precursor EC 3.4.22.51 Major cysteine proteinase >Cruzipain precursor MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLS VFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEV VGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDK TDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVEL PQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYW IIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSY FVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVR SSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL >1404 bp ATGTCTGGCTGGGCGCGTGCGCTGTTGCTCGCGGCCGTCCTGGTCGTCATGGCGTGCCTC GTCCCCGCGGCGACGGCGAGCCTGCATGCGGAGGAGACGCTGACGTCGCAATTCGCAGAA TTCAAGCAGAAGCATGGCAGGGTGTACGAGAGCGCCGCGGAGGAGGCGTTCCGCCTGAGC GTGTTCAGGGAGAACCTGTTTCTTGCGAGGCTGCACGCCGCGGCAAACCCACACGCGACC TTCGGCGTCACGCCCTTCTCGGACCTCACGCGCGAGGAATTCCGGTCCCGCTACCACAAC GGCGCGGCGCACTTTGCGGCGGCGCAGGAGCGCGCGAGAGTGCCGGTGAAGGTGGAGGTA GTTGGCGCGCCCGCGGCAGTGGATTGGCGTGCGAGAGGCGCCGTGACAGCCGTCAAGGAC CAGGGCCAATGCGGTTCGTGCTGGGCCTTCTCCGCCATTGGCAACGTTGAGTGCCAGTGG TTTCTTGCCGGCCACCCGCTGACGAACCTGTCGGAGCAGATGCTCGTGTCGTGCGACAAA ACGGACTCTGGCTGCAGTGGTGGCCTGATGAACAACGCCTTTGAGTGGATTGTGCAGGAG AATAACGGCGCCGTGTACACGGAGGACAGCTACCCTTATGCGTCGGGCGAGGGGATATCG CCGCCGTGCACGACGTCAGGCCACACGGTGGGTGCCACGATTACCGGTCACGTTGAATTA CCTCAGGACGAGGCCCAAATAGCCGCATGGCTTGCAGTCAATGGCCCGGTTGCCGTTGCC GTCGACGCCAGCAGCTGGATGACCTACACGGGCGGCGTTATGACGAGCTGCGTCTCCGAG CAGCTGGATCACGGCGTTCTTCTCGTCGGCTACAATGACAGCGCCGCAGTGCCGTACTGG ATCATCAAGAACTCGTGGACCACGCAGTGGGGCGAGGAAGGCTACATCCGCATTGCAAAG GGCTCGAACCAGTGCCTTGTCAAGGAGGAGGCGAGCTCCGCGGTGGTCGGTGGTCCCGGA CCCACTCCCGAGCCAACCACCACGACAACCACAAGTGCCCCAGGACCGTCCCCATCGTAC TTTGTGCAGATGTCCTGCACTGACGCTGCGTGCATTGTCGGGTGCGAGAACGTGACGTTA CCGACCGGTCAGTGTCTCCTGACCACCAGCGGCGTCTCTGCCATTGTCACGTGCGGTGCT GAGACTCTCACAGAAGAAGTCTTCCTTACGAGTACGCACTGCAGCGGCCCATCGGTGAGG TCCTCTGTTCCTCTCAACAAATGCAACCGGCTTTTAAGAGGCTCCGTTGAGTTCTTCTGC GGCTCCAGCTCCAGTGGCCGACTGGCCGACGTGGACAGGCAGCGTCGCCATCAGCCATAC CACAGCCGTCATCGCCGCCTCTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function hydrolase activity function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0001504 Cathepsin F Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cathepsin F Involved in cysteine-type endopeptidase activity Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis CTSF 11q13 Lysosome None 8.33 53366.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2531 GenAtlas CTSF GeneCards CTSF GenBank Gene Database AJ007331 GenBank Protein Database 4826528 UniProtKB Q9UBX1 UniProt Accession CATF_HUMAN Cathepsin F precursor CATSF EC 3.4.22.41 >Cathepsin F precursor MAPWLQLLSLLGLLPGAVAAPAQPRAASFQAWGPPSPELLAPTRFALEMFNRGRAAGTRA VLGLVRGRVRRAGQGSLYSLEATLEEPPCNDPMVCRLPVSKKTLLCSFQVLDELGRHVLL RKDCGPVDTKVPGAGEPKSAFTQGSAMISSLSQNHPDNRNETFSSVISLLNEDPLSQDLP VKMASIFKNFVITYNRTYESKEEARWRLSVFVNNMVRAQKIQALDRGTAQYGVTKFSDLT EEEFRTIYLNTLLRKEPGNKMKQAKSVGDLAPPEWDWRSKGAVTKVKDQGMCGSCWAFSV TGNVEGQWFLNQGTLLSLSEQELLDCDKMDKACMGGLPSNAYSAIKNLGGLETEDDYSYQ GHMQSCNFSAEKAKVYINDSVELSQNEQKLAAWLAKRGPISVAINAFGMQFYRHGISRPL RPLCSPWLIDHAVLLVGYGNRSDVPFWAIKNSWGTDWGEKGYYYLHRGSGACGVNTMASS AVVD >1455 bp ATGGCGCCCTGGCTGCAGCTCCTGTCGCTGCTGGGGCTGCTCCCGGGCGCAGTGGCCGCC CCCGCCCAGCCCCGAGCCGCCAGCTTTCAGGCCTGGGGGCCGCCGTCCCCGGAGCTGCTG GCGCCCACCCGCTTCGCGCTGGAGATGTTCAACCGCGGCCGGGCTGCGGGGACGCGGGCC GTGCTGGGCCTTGTGCGCGGCCGCGTCCGCCGGGCGGGTCAGGGGTCGCTGTACTCCCTG GAGGCCACCCTGGAGGAGCCACCCTGCAACGACCCCATGGTGTGCCGGCTCCCCGTGTCC AAGAAAACCCTGCTCTGCAGCTTCCAAGTCCTGGATGAGCTCGGAAGACACGTGCTGCTG CGGAAGGACTGTGGCCCAGTGGACACCAAGGTTCCAGGTGCTGGGGAGCCCAAGTCAGCC TTCACTCAGGGCTCAGCCATGATTTCTTCTCTGTCCCAAAACCATCCAGACAACAGAAAC GAGACTTTCAGCTCAGTCATTTCCCTGTTGAATGAGGATCCCCTGTCCCAGGACTTGCCT GTGAAGATGGCTTCAATCTTCAAGAACTTTGTCATTACCTATAACCGGACATATGAGTCA AAGGAAGAAGCCCGGTGGCGCCTGTCCGTCTTTGTCAATAACATGGTGCGAGCACAGAAG ATCCAGGCCCTGGACCGTGGGACAGCTCAGTATGGAGTCACCAAGTTCAGTGATCTCACA GAGGAGGAGTTCCGCACTATCTACCTGAATACTCTCCTGAGGAAAGAGCCTGGCAACAAG ATGAAGCAAGCCAAGTCTGTGGGTGACCTCGCCCCACCTGAATGGGACTGGAGGAGTAAG GGGGCTGTCACAAAAGTCAAAGACCAGGGCATGTGTGGCTCCTGCTGGGCCTTCTCAGTC ACAGGCAATGTGGAGGGCCAGTGGTTTCTCAACCAGGGGACCCTGCTCTCCCTCTCTGAA CAGGAGCTCTTGGACTGTGACAAGATGGACAAGGCCTGCATGGGCGGCTTGCCCTCCAAT GCCTACTCGGCCATAAAGAATTTGGGAGGGCTGGAGACAGAGGATGACTACAGCTACCAG GGTCACATGCAGTCCTGCAACTTCTCAGCAGAGAAGGCCAAGGTCTACATCAATGACTCC GTGGAGCTGAGCCAGAACGAGCAGAAGCTGGCAGCCTGGCTGGCCAAGAGAGGCCCAATC TCCGTGGCCATCAATGCCTTTGGCATGCAGTTTTACCGCCACGGGATCTCCCGCCCTCTC CGGCCCCTCTGCAGCCCTTGGCTCATTGACCATGCGGTGTTGCTTGTGGGCTACGGCAAC CGCTCTGACGTTCCCTTTTGGGCCATCAAGAACAGCTGGGGCACTGACTGGGGTGAGAAG GGTTACTACTACTTGCATCGTGGGTCCGGGGCCTGTGGCGTGAACACCATGGCCAGCTCG GCGGTGGTGGACTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function hydrolase activity function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:WX-G250	"WX-G250 is a monoclonal chimeric (mouse/human) antibody directed against carbonic anhydrase IX, an antigen expressed in 95% of clear cell renal cell carcinomas (RCC). "
drug:WX-UK1	"WX-UK1 is a 3-amidinophenylalanine-based non-cytotoxic small molecule that belongs to a new class of drugs. In animal models, WX-UK1 blocks tumor cell invasion, metastasis and primary tumor growth by inhibiting serine proteases and the urokinase Plasminogen Activator (uPA) system, which have been shown to play a key role in metastasis and primary tumor growth of breast, gastric, colon cancer, and various other solid tumors. Independent studies show that administration of Wx-UK1 resulted in a decrease of tumor cell invasion, suggesting its efficacy as a an adjuvant antimetastatic therapy of carcinomas. "
drug:Warfarin	"Warfarin is an anticoagulant drug normally used to prevent blood clot formation as well as migration. Although originally marketed as a pesticide (d-Con, Rodex, among others), Warfarin has since become the most frequently prescribed oral anticoagulant in North America. Warfarin has several properties that should be noted when used medicinally, including its ability to cross the placental barrier during pregnancy which can result in fetal bleeding, spontaneous abortion, preterm birth, stillbirth, and neonatal death. Additional adverse effects such as necrosis, purple toe syndrome, osteoporosis, valve and artery calcification, and drug interactions have also been documented with warfarin use. Warfarin does not actually affect blood viscosity, rather, it inhibits vitamin-k dependent synthesis of biologically active forms of various clotting factors in addition to several regulatory factors. "
drug:Willardiine	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Pyrimidones Hydropyrimidines Enolates Polyamines Carboxylic Acids Monoalkylamines pyrimidone hydropyrimidine pyrimidine polyamine enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -2.5 ALOGPS logS -0.96 ALOGPS Water Solubility 2.17e+01 g/l ALOGPS logP -4 ChemAxon IUPAC Name (2S)-2-amino-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid ChemAxon Traditional IUPAC Name willardiine ChemAxon Molecular Weight 199.1641 ChemAxon Monoisotopic Weight 199.059305791 ChemAxon SMILES N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O ChemAxon Molecular Formula C7H9N3O4 ChemAxon InChI InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1 ChemAxon InChIKey InChIKey=FACUYWPMDKTVFU-BYPYZUCNSA-N ChemAxon Polar Surface Area (PSA) 112.73 ChemAxon Refractivity 44.65 ChemAxon Polarizability 17.62 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.78 ChemAxon pKa (strongest basic) 8.46 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 15851 PubChem Compound 440053 PubChem Substance 46504988 BindingDB 17661 PDB HWD BE0000829 Glutamate receptor 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glutamate receptor 2 Amino acid transport and metabolism Receptor for glutamate. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. The postsynaptic actions of Glu are mediated by a variety of receptors that are named according to their selective agonists. This receptor binds AMPA(quisqualate) > glutamate > kainate GRIA2 4q32-q33 Membrane; multi-pass membrane protein 485-505 544-564 625-645 813-833 7.66 98822.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4572 GenAtlas GRIA2 GeneCards GRIA2 GenBank Gene Database L20814 GenBank Protein Database 493134 IUPHAR 445 Guide to Pharmacology 75 UniProtKB P42262 UniProt Accession GRIA2_HUMAN AMPA-selective glutamate receptor 2 GluR-2 GluR-B GluR-K2 Glutamate receptor 2 precursor Glutamate receptor ionotropic, AMPA 2 >Glutamate receptor 2 precursor MQKIMHISVLLSPVLWGLIFGVSSNSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTP HIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDG THPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINV GNINNDKKDEMYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANL GFTDGDLLKIQFGGANVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTTTIKYTSALT YDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEIERALKQVQVEGLSGNI KFDQNGKRINYTINIMELKTNGPRKIGYWSEVDKMVVTLTELPSGNDTSGLENKTVVVTT ILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKI WNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKPQKSKPGVFSFLD PLAYEIWMCIVFAYIGVSVVLFLVSRFSPYEWHTEEFEDGRETQSSESTNEFGIFNSLWF SLGAFMQQGCDISPRSLSGRIVGGVWWFFTLIIISSYTANLAAFLTVERMVSPIESAEDL SKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGK YAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLRNAVNLAVLKLNEQGLL DKLKNKWWYDKGECGSGGGDSKEKTSALSLSNVAGVFYILVGGLGLAMLVALIEFCYKSR AEAKRMKVAKNAQNINPSSSQNSQNFATYKEGYNVYGIESVKI >2652 bp ATGCAAAAGATTATGCATATTTCTGTCCTCCTTTCTCCTGTTTTATGGGGACTGATTTTT GGTGTCTCTTCTAACAGCATACAGATAGGGGGGCTATTTCCTAGGGGCGCCGATCAAGAA TACAGTGCATTTCGAGTAGGGATGGTTCAGTTTTCCACTTCGGAGTTCAGACTGACACCC CACATCGACAATTTGGAGGTGGCAAACAGCTTCGCAGTCACTAATGCTTTCTGCTCCCAG TTTTCGAGAGGAGTCTATGCTATTTTTGGATTTTATGACAAGAAGTCTGTAAATACCATC ACATCATTTTGCGGAACACTCCACGTCTCCTTCATCACTCCCAGCTTCCCAACAGATGGC ACACATCCATTTGTCATTCAGATGAGACCCGACCTCAAAGGAGCTCTCCTTAGCTTGATT GAATACTATCAATGGGACAAGTTTGCATACCTCTATGACAGTGACAGAGGCTTATCAACA CTGCAAGCTGTGCTGGATTCTGCTGCTGAAAAGAAATGGCAAGTGACTGCTATCAATGTG GGAAACATTAACAATGACAAGAAAGATGAGATGTACCGATCACTTTTTCAAGATCTGGAG TTAAAAAAGGAACGGCGTGTAATTCTGGACTGTGAAAGGGATAAAGTAAACGACATTGTA GACCAGGTTATTACCATTGGAAAACACGTTAAAGGGTACCACTACATCATTGCAAATCTG GAATTTACTGATGGAGACCTATTAAAAATCCAGTTTGGAGGTGCAAATGTCTCTGGATTT CAGATAGTGGACTATGATGATTCGTTGGTATCTAAATTTATAGAAAGATGGTCAACACTG GAAGAAAAAGAATACCCTGGAGCTCACACAACAACAATTAAGTATACTTCTGCTCTGACC TATGATGCCGTTCAAGTGATGACTGAAGCCTTCCGCAACCTAAGGAAGCAAAGAATTGAA ATCTCCCGAAGGGGGAATGCAGGAGACTGTCTGGCAAACCCAGCAGTGCCCTGGGGACAA GGTGTAGAAATAGAAAGGGCCCTCAAACAGGTTCAGGTTGAAGGTCTCTCAGGAAATATA AAGTTTGACCAGAATGGAAAAAGAATAAACTATACAATTAACATCATGGAGCTCAAAACT AATGGGCCCCGGAAGATTGGCTACTGGAGTGAAGTGGACAAAATGGTTGTTACCCTTACT GAGCTCCCTTCTGGAAATGACACCTCTGGGCTTGAGAATAAGACTGTTGTTGTCACCACA ATTTTGGAATCTCCGTATGTTATGATGAAGAAAAATCATGAAATGCTTGAAGGCAATGAG CGCTATGAGGGCTACTGTGTTGACCTGGCTGCAGAAATCGCCAAACATTGTGGGTTCAAG TACAAGTTGACAATTGTTGGTGATGGCAAGTATGGGGCCAGGGATGCAGACACGAAAATT TGGAATGGGATGGTTGGAGAACTTGTATATGGGAAAGCTGATATTGCAATTGCTCCATTA ACTATTACCCTTGTGAGAGAAGAGGTGATTGACTTCTCAAAGCCCTTCATGAGCCTCGGG ATATCTATCATGATCAAGAAGCCTCAGAAGTCCAAACCAGGAGTGTTTTCCTTTCTTGAT CCTTTAGCCTATGAGATCTGGATGTGCATTGTTTTTGCCTACATTGGGGTCAGTGTAGTT TTATTCCTGGTCAGCAGATTTAGCCCCTACGAGTGGCACACTGAGGAGTTTGAAGATGGA AGAGAAACACAAAGTAGTGAATCAACTAATGAATTTGGGATTTTTAATAGTCTCTGGTTT TCCTTGGGTGCCTTTATGCGGCAAGGATGCGATATTTCGCCAAGATCCCTCTCTGGGCGC ATTGTTGGAGGTGTGTGGTGGTTCTTTACCCTGATCATAATCTCCTCCTACACGGCTAAC TTAGCTGCCTTCCTGACTGTAGAGAGGATGGTGTCTCCCATCGAAAGTGCTGAGGATCTT TCTAAGCAAACAGAAATTGCTTATGGAACATTAGACTCTGGCTCCACTAAAGAGTTTTTC AGGAGATCTAAAATTGCAGTGTTTGATAAAATGTGGACCTACATGCGGAGTGCGGAGCCC TCTGTGTTTGTGAGGACTACGGCCGAAGGGGTGGCTAGAGTGCGGAAGTCCAAAGGGAAA TATGCCTACTTGTTGGAGTCCACGATGAACGAGTACATTGAGCAAAGGAAGCCTTGCGAC ACCATGAAAGTTGGTGGAAACCTGGATTCCAAAGGCTATGGCATCGCAACACCTAAAGGA TCCTCATTAGGAACCCCAGTAAATCTTGCAGTATTGAAACTCAGTGAGCAAGGCGTCTTA GACAAGCTGAAAAACAAATGGTGGTACGATAAAGGTGAATGTGGAGCCAAGGACTCTGGA AGTAAGGAAAAGACCAGTGCCCTCAGTCTGAGCAACGTTGCTGGAGTATTCTACATCCTT GTCGGGGGCCTTGGTTTGGCAATGCTGGTGGCTTTGATTGAGTTCTGTTACAAGTCAAGG GCCGAGGCGAAACGAATGAAGGTGGCAAAGAATGCACAGAATATTAACCCATCTTCCTCG CAGAATTCACAGAATTTTGCAACTTATAAGGAAGGTTACAACGTATATGGCATCGAAAGT GTTAAAATTTAG PF01094 ANF_receptor PF00060 Lig_chan component cell component membrane function transporter activity function extracellular ligand-gated ion channel activity function excitatory extracellular ligand-gated ion channel activity function glutamate-gated ion channel activity function ion transporter activity function glutamate receptor activity function ion channel activity function ionotropic glutamate receptor activity function signal transducer activity function receptor activity function transmembrane receptor activity function ligand-gated ion channel activity process transport process ion transport process physiological process process cellular physiological process "
drug:XEN2174	"Xen2174 is a synthetic drug modeled on a peptide from the venom of a cone shell found on Australia's Great Barrier Reef. Xen2174 represents a new class of molecules, called the chi conopeptides that selectively inhibit the Norepinephrine Transporter (NET). NET is the primary mechanism regulating the biological effects of norepinephrine (NE) on the body. In episodes of pain, inhibition of NET by Xen2174 elevates the levels of NE leading to the activation of inhibitory pathways preventing pain signals from reaching the brain. "
drug:XL019	"XL019 is a selective inhibitor of the cytoplasmic tyrosine kinase JAK2. An IND for XL019 was filed by Exelixis in May 2007."
drug:XL147	"XL147 is an orally available small molecule that selectively inhibits the activity of phosphoinositide-3 kinase (PI3K)."
drug:XL184	"XL184 is an orally bioavailable, small molecule receptor tyrosine kinase (RTK) inhibitor with potential antineoplastic activity. XL184 strongly binds to and inhibits several tyrosine receptor kinases. Specifically, XL184 appears to have a strong affinity for the hepatocyte growth factor receptor (Met) and vascular endothelial growth factor receptor 2 (VEGFR2), which may result in inhibition of tumor growth and angiogenesis, and tumor regression. This agent has also been shown to inhibit mast/stem cell growth factor (KIT), FMS-like tyrosine kinase 3 (Flt3) and tyrosine-protein kinase receptor (Tie-2). "
drug:XL228	"XL228 is a novel anticancer compound designed to inhibit the insulin-like growth factor type-1 receptor (IGF1R), Src and Abl tyrosine kinases – targets that play crucial roles in cancer cell proliferation, survival and metastasis."
drug:XL281	"XL281 is a novel anticancer compound designed to potently inhibit the RAS/RAF/MEK/ERK signaling pathway. Mutational activation of RAS occurs in about 30 percent of all human tumors, including non-small cell lung, pancreatic, and colon cancer. XL281 is a specific inhibitor of RAF kinases, including the mutant form of B-RAF, which is activated in 60 percent of melanomas, 24-44 percent of thyroid cancers, and 9 percent of colon cancers. "
drug:XL418	"XL418 is a novel anticancer compound."
drug:XL518	"XL518 is an orally active small molecule, targeting mitogen-activated protein kinase kinase 1 (MAP2K1 or MEK1), with potential antineoplastic activity being developed by Exelixis."
drug:XL647	"XL647 is a potent inhibitor of multiple RTKs implicated in driving tumor cell proliferation and tumor vascularization (blood vessel formation). XL647 inhibits the EGF, HER2, and VEGF RTKs, each of which is a target of currently approved cancer therapies. In addition, XL647 inhibits EphB4, an RTK that is highly expressed in many human tumors and plays a role in promoting angiogenesis. In a broad array of preclinical tumor models including breast, lung, colon and prostate cancer, XL647 demonstrated potent inhibition of tumor growth and causes tumor regression. In cell culture models, XL647 retains significant potency against mutant EGFRs that are resistant to current EGFR inhibitors."
drug:XL765	"XL765 is an orally available small molecule that has been shown in preclinical studies to selectively inhibit the activity of phosphoinositide-3 kinase (PI3K) and mammalian target of rapamycin (mTOR). It is being developed by Exelixis, Inc."
drug:XL784	"XL784 is a potent inhibitor of the ADAM-10 metalloprotease enzyme, a target of significant interest because of its important role in blood vessel formation and cell proliferation. XL784 was specifically optimized to be MMP-1 sparing, thus potentially enhancing its safety profile and enabling higher dosing compared with other previously studied metalloprotease inhibitors. Results of single dose Phase I clinical trials of XL784 administered orally to 96 healthy volunteers have demonstrated that XL784 has attractive safety and pharmacokinetic profiles. It is being developed by Exelixis, Inc."
drug:XL820	"XL820 is a novel small molecule anticancer compound that potently inhibits receptor tyrosine kinases (RTKs) implicated in tumor proliferation and vascularization. XL820 inhibits the VEGF receptor, KIT and the PDGF receptor, which are clinically validated targets implicated in a variety of human cancers. XL820 exhibits dose-dependent growth inhibition in models of breast carcinoma, gliomas and leukemia."
drug:XL844	"XL844 is developed for the treatment of solid tumors. It is a potent inhibitor of the checkpoint kinases CHK1 and CHK2, which induce cell cycle arrest in response to a variety of DNA damaging agents. "
drug:XL880	"XL880 is an orally available small molecule compound designed to target multiple RTKs implicated in the development, progression and spread of cancer. It inhibits the activation of MET, RON, ERK and AKT, decreased proliferation and increased apoptosis. "
drug:XL999	"XL999 has the potential to provide benefit to patients with lung cancer and acute myelogenous leukemia. XL999 is a new chemical entity that inhibits a spectrum of receptor tyrosine kinases (RTKs) with growth promoting and angiogenic properties, including FGFR 1/3, PDGFRα/β, VEGFR2/KDR, KIT, and FLT3. XL999 also inhibits FLT4 and SRC. XL999 has the potential to prevent tumor growth — both directly by a novel effect on tumor cell proliferation and indirectly through inhibition of the host angiogenic response. XL999 induces a cell-cycle block by a mechanism distinct from those previously identified and exhibits broad antitumor activity in xenograft models. "
drug:XMT-1001	"XMT-1001 is a polymer-based prodrug of camptothecin (CPT), a well-characterized topoisomerase I inhibitor with potent anti-tumor activity. It is a water-soluble macromolecular conjugate of camptothecin (CPT). In this novel CPT pro-drug, CPT is conjugated with a 70 kDa biodegradable hydrophilic polyacetal, poly (1-hydroxymethylene hydroxylmethylformal). XMT-1001 has demonstrated an improved therapeutic window as compared with CPT and irinotecan in human tumor xenografts models"
drug:XOMA 052	"XOMA 052 is a potent anti-inflammatory monoclonal antibody targeting IL-1b and is being developed as a modulator of cytokine imbalance in IL-1 mediated disease states. It has a very high binding affinity of 300fM and blocks the activation of IL-1 receptors. XOMA 052 is also an IgG2 isotype, which reduces the possibility of antibody dependent cellular cytotoxicity. Blocking IL-1β with XOMA 052 offers a novel approach to the treatment and control of Type 2 diabetes. "
drug:XP12B	"XP12B is being developed by Xanodyne Pharmaceuticals for the treatment of menorrhagia (heavy menstrual bleeding). It was granted Fast Track status for this indication by the FDA in November 2004."
drug:XP13512	"XP13512 is a patented new chemical entity internally discovered at XenoPort. It is in clinical development for the potential treatment of restless legs syndrome, or RLS, and neuropathic pain. It is a Transported Prodrug of gabapentin, a drug that has been sold by Pfizer Inc as Neurontin since 1993 and is currently sold as a generic drug by a number of companies. XP13512 is being investigated by XenoPort, Inc."
drug:XP19986	"XP19986 is in clinical development for the potential treatment of GERD, and is also a potential treatment for the symptoms of spasticity. XP19986 is a Transported Prodrug of the R-isomer of baclofen. Baclofen is a generic drug that is currently approved to treat spasticity and has been shown in investigator-led studies to be effective in the treatment of GERD. XP19986 is designed to overcome the deficiencies of baclofen by targeting high-capacity nutrient transporter mechanisms expressed throughout the length of the entire GI tract, including the colon. XP19986 is well absorbed and rapidly converted to the R-isomer of baclofen."
drug:XTL-001	"XTL001 is an investigational monoclonal antibody (MAb) product developed by XTL Biopharmaceuticals to evaluate the safety profile and antiviral activity of the compound in patients chronically infected with hepatitis B virus (HBV)."
drug:XTL-6865	"XTL-6865 is a combination of two fully human monoclonal antibodies (Ab68 and Ab65) against the hepatitis C virus E2 envelope protein. It is being developed to prevent HCV re-infection following a liver transplant and for the treatment of chronic HCV disease."
drug:XV638	" 183854-11-7 experimental This compound belongs to the benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Benzamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzamides Benzoyl Derivatives Aminothiazoles Secondary Alcohols Secondary Carboxylic Acid Amides Tertiary Amines 1,2-Diols Carboxylic Acids Polyamines Enolates benzoyl 1,3-thiazolamine thiazole azole tertiary amine secondary carboxylic acid amide secondary alcohol carboxamide group 1,2-diol carboxylic acid carboxylic acid derivative enolate polyamine alcohol amine organonitrogen compound logP 4.43 ALOGPS logS -5.6 ALOGPS Water Solubility 1.90e-03 g/l ALOGPS logP 6.56 ChemAxon IUPAC Name 3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide ChemAxon Traditional IUPAC Name 3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide ChemAxon Molecular Weight 758.908 ChemAxon Monoisotopic Weight 758.234509736 ChemAxon SMILES O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)[C@H]1CC1=CC=CC=C1 ChemAxon Molecular Formula C41H38N6O5S2 ChemAxon InChI InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34+,35-,36-/m0/s1 ChemAxon InChIKey InChIKey=JDALSSGOBMTZEP-WLPVSNDTSA-N ChemAxon Polar Surface Area (PSA) 147.99 ChemAxon Refractivity 210.42 ChemAxon Polarizability 78.12 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.15 ChemAxon pKa (strongest basic) 0.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 7 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936461 PubChem Substance 46507591 KEGG Compound C06488 ChemSpider 3668791 BindingDB 154 PDB 638 BE0001594 Gag-Pol polyprotein HIV-1 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Gag-Pol polyprotein Involved in RNA binding Integrase catalyzes viral DNA integration into the host chromosome, by performing a series of DNA cutting and joining reactions. This enzyme activity takes place after virion entry into a cell and reverse transcription of the RNA genome in dsDNA. The first step in the integration process is 3' processing. This step requires a complex comprising the viral genome, matrix protein, Vpr and integrase. This complex is called the pre- integration complex (PIC). The integrase protein removes 2 nucleotides from each 3' end of the viral DNA, leaving recessed CA OH's at the 3' ends. In the second step, the PIC enters cell nucleus. This process is mediated through integrase and Vpr proteins, and allow the virus to infect a non dividing cell. This ability to enter the nucleus is specific of lentiviruses, other retroviruses cannot and rely on cell division to access cell chromosomes. In the third step, termed strand transfer, the integrase protein joins the previously processed 3' ends to the 5' ends of strands of target cellular DNA at the site of integration. The 5' ends are produced by integrase-catalyzed staggered cuts, 5 bp apart. A Y-shaped, gapped, recombination intermediate results, with the 5' ends of the viral DNA strands and the 3' ends of target DNA strands remaining unjoined, flanking a gap of 5 bp. The last step is viral DNA integration into host chromosome. This involves host DNA repair synthesis in which the 5 bp gaps between the unjoined strands are filled in and then ligated. Since this process occurs at both cuts flanking the HIV genome, a 5 bp duplication of host DNA is produced at the ends of HIV-1 integration. Alternatively, Integrase may catalyze the excision of viral DNA just after strand transfer, this is termed disintegration gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.02 162044.0 HIV-1 GenBank Gene Database K03455 GenBank Protein Database 1906384 UniProtKB P04585 UniProt Accession POL_HV1H2 Pr160Gag-Pol >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSNQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNSATIMMQRGNFRNQRKIVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTRRELQVWGRDNNSPSEAGADR QGTVSFNFPQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGG FIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKLK PGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRK LVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIP SINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDL EIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT VNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEP VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQ KITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEP IVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEV NIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVS AGIRKVLFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQ VDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTI HTDNGSNFTGATVRAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLK TAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRNP LWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED >2739 bp ATGAGTTTGCCAGGAAGATGGAAACCAAAAATGATAGGGGGAATTGGAGGTTTTATCAAA GTAAGACAGTATGATCAGATACTCATAGAAATCTGTGGACATAAAGCTATAGGTACAGTA TTAGTAGGACCTACACCTGTCAACATAATTGGAAGAAATCTGTTGACTCAGATTGGTTGC ACTTTAAATTTTCCCATTAGCCCTATTGAGACTGTACCAGTAAAATTAAAGCCAGGAATG GATGGCCCAAAAGTTAAACAATGGCCATTGACAGAAGAAAAAATAAAAGCATTAGTAGAA ATTTGTACAGAGATGGAAAAGGAAGGGAAAATTTCAAAAATTGGGCCTGAAAATCCATAC AATACTCCAGTATTTGCCATAAAGAAAAAAGACAGTACTAAATGGAGAAAATTAGTAGAT TTCAGAGAACTTAATAAGAGAACTCAAGACTTCTGGGAAGTTCAATTAGGAATACCACAT CCCGCAGGGTTAAAAAAGAAAAAATCAGTAACAGTACTGGATGTGGGTGATGCATATTTT TCAGTTCCCTTAGATGAAGACTTCAGGAAGTATACTGCATTTACCATACCTAGTATAAAC AATGAGACACCAGGGATTAGATATCAGTACAATGTGCTTCCACAGGGATGGAAAGGATCA CCAGCAATATTCCAAAGTAGCATGACAAAAATCTTAGAGCCTTTTAGAAAACAAAATCCA GACATAGTTATCTATCAATACATGGATGATTTGTATGTAGGATCTGACTTAGAAATAGGG CAGCATAGAACAAAAATAGAGGAGCTGAGACAACATCTGTTGAGGTGGGGACTTACCACA CCAGACAAAAAACATCAGAAAGAACCTCCATTCCTTTGGATGGGTTATGAACTCCATCCT GATAAATGGACAGTACAGCCTATAGTGCTGCCAGAAAAAGACAGCTGGACTGTCAATGAC ATACAGAAGTTAGTGGGGAAATTGAATTGGGCAAGTCAGATTTACCCAGGGATTAAAGTA AGGCAATTATGTAAACTCCTTAGAGGAACCAAAGCACTAACAGAAGTAATACCACTAACA GAAGAAGCAGAGCTAGAACTGGCAGAAAACAGAGAGATTCTAAAAGAACCAGTACATGGA GTGTATTATGACCCATCAAAAGACTTAATAGCAGAAATACAGAAGCAGGGGCAAGGCCAA TGGACATATCAAATTTATCAAGAGCCATTTAAAAATCTGAAAACAGGAAAATATGCAAGA ATGAGGGGTGCCCACACTAATGATGTAAAACAATTAACAGAGGCAGTGCAAAAAATAACC ACAGAAAGCATAGTAATATGGGGAAAGACTCCTAAATTTAAACTGCCCATACAAAAGGAA ACATGGGAAACATGGTGGACAGAGTATTGGCAAGCCACCTGGATTCCTGAGTGGGAGTTT GTTAATACCCCTCCCTTAGTGAAATTATGGTACCAGTTAGAGAAAGAACCCATAGTAGGA GCAGAAACCTTCTATGTAGATGGGGCAGCTAACAGGGAGACTAAATTAGGAAAAGCAGGA TATGTTACTAATAGAGGAAGACAAAAAGTTGTCACCCTAACTGACACAACAAATCAGAAG ACTGAGTTACAAGCAATTTATCTAGCTTTGCAGGATTCGGGATTAGAAGTAAACATAGTA ACAGACTCACAATATGCATTAGGAATCATTCAAGCACAACCAGATCAAAGTGAATCAGAG TTAGTCAATCAAATAATAGAGCAGTTAATAAAAAAGGAAAAGGTCTATCTGGCATGGGTA CCAGCACACAAAGGAATTGGAGGAAATGAACAAGTAGATAAATTAGTCAGTGCTGGAATC AGGAAAGTACTATTTTTAGATGGAATAGATAAGGCCCAAGATGAACATGAGAAATATCAC AGTAATTGGAGAGCAATGGCTAGTGATTTTAACCTGCCACCTGTAGTAGCAAAAGAAATA GTAGCCAGCTGTGATAAATGTCAGCTAAAAGGAGAAGCCATGCATGGACAAGTAGACTGT AGTCCAGGAATATGGCAACTAGATTGTACACATTTAGAAGGAAAAGTTATCCTGGTAGCA GTTCATGTAGCCAGTGGATATATAGAAGCAGAAGTTATTCCAGCAGAAACAGGGCAGGAA ACAGCATATTTTCTTTTAAAATTAGCAGGAAGATGGCCAGTAAAAACAATACATACTGAC AATGGCAGCAATTTCACCGGTGCTACGGTTAGGGCCGCCTGTTGGTGGGCGGGAATCAAG CAGGAATTTGGAATTCCCTACAATCCCCAAAGTCAAGGAGTAGTAGAATCTATGAATAAA GAATTAAAGAAAATTATAGGACAGGTAAGAGATCAGGCTGAACATCTTAAGACAGCAGTA CAAATGGCAGTATTCATCCACAATTTTAAAAGAAAAGGGGGGATTGGGGGGTACAGTGCA GGGGAAAGAATAGTAGACATAATAGCAACAGACATACAAACTAAAGAATTACAAAAACAA ATTACAAAAATTCAAAATTTTCGGGTTTATTACAGGGACAGCAGAAATCCACTTTGGAAA GGACCAGCAAAGCTCCTCTGGAAAGGTGAAGGGGCAGTAGTAATACAAGATAATAGTGAC ATAAAAGTAGTGCCAAGAAGAAAAGCAAAGATCATTAGGGATTATGGAAAACAGATGGCA GGTGATGATTGTGTGGCAAGTAGACAGGATGAGGATTAG PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "
drug:Xanthine	"A purine base found in most body tissues and fluids, certain plants, and some urinary calculi. It is an intermediate in the degradation of adenosine monophosphate to uric acid, being formed by oxidation of hypoxanthine. The methylated xanthine compounds caffeine, theobromine, and theophylline and their derivatives are used in medicine for their bronchodilator effects. (Dorland, 28th ed)"
drug:Xanthophyll	"Xanthophylls are yellow pigments from the carotenoid group that are widespread in nature. They are present in egg yolk, algae, and petals of yellow flowers, among other sources. The xanthophylls include lutein, zeaxanthin, neoxanthin, violaxanthin, and α- and β-cryptoxanthin, of which lutein is the primary ingested one."
drug:Ximelagatran	"Ximelagatran (Exanta® or Exarta®, H 376/95) is an anticoagulant that has been investigated extensively as a replacement for warfarin that would overcome the problematic dietary, drug interaction, and monitoring issues associated with warfarin therapy. In 2006, its manufacturer AstraZeneca announced that it would not attempt to market ximelagatran after reports of hepatotoxicity (liver damage) during trials, and to discontinue its distribution in countries where the drug had been approved."
drug:Xylarohydroxamate	" experimental This compound belongs to the tetroses. These are tetrasaccharides whose saccharide units are all hexoses. Tetroses Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Monosaccharides Beta Hydroxy Acids and Derivatives Secondary Alcohols Hydroxamic Acids 1,2-Diols Carboxylic Acid Salts Enolates Polyamines Aldehydes beta-hydroxy acid hydroxy acid carboxamide group secondary alcohol hydroxamic acid 1,2-diol polyol carboxylic acid derivative carboxylic acid salt enolate polyamine alcohol amine organonitrogen compound aldehyde logP -2.3 ALOGPS logS -0.23 ALOGPS Water Solubility 1.25e+02 g/l ALOGPS logP -3.3 ChemAxon IUPAC Name (2R,3R,4R)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butanoate ChemAxon Traditional IUPAC Name xylarohydroxamate ChemAxon Molecular Weight 194.1195 ChemAxon Monoisotopic Weight 194.030076615 ChemAxon SMILES ONC(=O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O ChemAxon Molecular Formula C5H8NO7 ChemAxon InChI InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-1/t1-,2-,3-/m1/s1 ChemAxon InChIKey InChIKey=DMGBHBFPSRKPBV-ADNNCPOWSA-M ChemAxon Polar Surface Area (PSA) 150.15 ChemAxon Refractivity 46.6 ChemAxon Polarizability 15.38 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 3.17 ChemAxon pKa (strongest basic) -3.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936773 PubChem Substance 46508938 PDB XYH BE0002036 Glucarate dehydratase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glucarate dehydratase Cell wall/membrane/envelope biogenesis Catalyzes the dehydration of glucarate to 5-keto-4- deoxy-D-glucarate (5-kdGluc). Also acts on L-idarate gudD None 5.99 49142.0 Escherichia coli (strain K12) GenBank Gene Database U00096 GenBank Protein Database 1786182 UniProtKB P0AES2 UniProt Accession GUDD_ECOLI EC 4.2.1.40 GDH GlucD >Glucarate dehydratase MSSQFTTPVVTEMQVIPVAGHDSMLMNLSGAHAPFFTRNIVIIKDNSGHTGVGEIPGGEK IRKTLEDAIPLVVGKTLGEYKNVLTLVRNTFADRDAGGRGLQTFDLRTTIHVVTGIEAAM LDLLGQHLGVNVASLLGDGQQRSEVEMLGYLFFVGNRKATPLPYQSQPDDSCDWYRLRHE EAMTPDAVVRLAEAAYEKYGFNDFKLKGGVLAGEEEAESIVALAQRFPQARITLDPNGAW SLNEAIKIGKYLKGSLAYAEDPCGAEQGFSGREVMAEFRRATGLPTATNMIATDWRQMGH TLSLQSVDIPLADPHFWTMQGSVRVAQMCHEFGLTWGSHSNNHFDISLAMFTHVAAAAPG KITAIDTHWIWQEGNQRLTKEPFEIKGGLVQVPEKPGLGVEIDMDQVMKAHELYQKHGLG ARDDAMGMQYLIPGWTFDNKRPCMVR >1341 bp TTAACGCACCATGCACGGGCGCTTGTTATCGAACGTCCAGCCAGGAATCAGATACTGCAT TCCCATCGCATCGTCACGCGCGCCAAGCCCGTGTTTCTGATACAGCTCATGGGCTTTCAT CACTTGATCCATATCGATTTCTACACCCAGCCCCGGTTTTTCTGGCACCTGTACCAGCCC GCCTTTGATCTCAAACGGTTCTTTGGTCAGGCGCTGATTGCCTTCCTGCCAAATCCAGTG CGTATCAATAGCAGTAATTTTACCCGGTGCAGCGGCGGCAACATGGGTAAACATCGCCAG GGAAATATCGAAGTGGTTGTTAGAGTGTGAACCCCAGGTCAGGCCAAATTCATGGCACAT TTGCGCCACACGTACCGAACCTTGCATTGTCCAGAAATGCGGATCCGCCAGCGGGATATC AACGGATTGCAGGGAGAGCGTATGGCCCATTTGCCGCCAGTCGGTGGCGATCATATTGGT TGCAGTCGGTAGACCTGTCGCGCGACGGAACTCTGCCATCACTTCACGCCCGGAGAAACC TTGCTCCGCACCACACGGATCTTCTGCATAAGCCAGCGAACCTTTCAGGTATTTACCGAT TTTAATCGCTTCGTTCAGCGACCAGGCACCGTTAGGATCGAGCGTAATACGCGCCTGCGG GAAGCGTTGCGCCAGTGCCACAATAGACTCGGCCTCTTCTTCCCCGGCCAGTACACCGCC CTTCAGTTTGAAATCGTTGAAGCCATATTTTTCATATGCCGCTTCCGCCAGGCGCACCAC CGCATCCGGCGTCATCGCTTCTTCATGACGCAGGCGATACCAGTCGCATGAGTCATCCGG CTGGCTTTGATACGGCAGCGGCGTGGCTTTGCGATTACCGACGAAGAACAGATAACCGAG CATTTCGACTTCGCTACGCTGTTGACCATCGCCCAGCAGCGATGCCACGTTTACCCCCAG ATGCTGCCCCAGCAGATCCAGCATTGCCGCTTCTATCCCGGTAACTACATGAATAGTGGT ACGTAGGTCAAATGTCTGCAAACCGCGCCCACCAGCATCACGATCGGCAAAAGTATTACG CACCAGCGTCAGAACGTTTTTGTATTCACCCAGCGTTTTACCTACCACCAGCGGAATCGC ATCTTCCAGCGTTTTACGGATTTTCTCGCCGCCGGGAATTTCCCCTACGCCAGTGTGACC AGAATTATCTTTGATAATCACAATATTACGCGTAAAGAACGGTGCGTGTGCACCACTCAG ATTCATCAGCATACTGTCATGACCCGCCACCGGGATAACCTGCATTTCAGTAACAACAGG CGTCGTAAATTGAGAACTCAT PF01188 MR_MLE function catalytic activity process metabolism process physiological process "
drug:Xylometazoline	"A nasal vasoconstricting decongestant drug which acts by binding to the same receptors as adrenaline. It is applied as a spray or as drops into the nose to ease inflammation and congestion of the nasal passageways. It binds alpha-adrenergic receptors to activate the adrenal system which causes systemic vasoconstriction, thereby easing nasal congestion."
drug:Xylose-Derived Imidazole	" experimental This compound belongs to the imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazopyridines Organic Compounds Heterocyclic Compounds Imidazopyridines N-substituted Imidazoles Secondary Alcohols 1,2-Diols Polyamines n-substituted imidazole imidazole azole polyol secondary alcohol 1,2-diol polyamine alcohol organonitrogen compound logP -1.4 ALOGPS logS -0.83 ALOGPS Water Solubility 2.51e+01 g/l ALOGPS logP -1.8 ChemAxon IUPAC Name (6S,7R,8R)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol ChemAxon Traditional IUPAC Name xylose-derived imidazole ChemAxon Molecular Weight 170.1659 ChemAxon Monoisotopic Weight 170.069142196 ChemAxon SMILES O[C@H]1CN2C=CN=C2[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C7H10N2O3 ChemAxon InChI InChI=1S/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2/t4-,5+,6-/m0/s1 ChemAxon InChIKey InChIKey=QMHSBFMMOLGPGR-JKUQZMGJSA-N ChemAxon Polar Surface Area (PSA) 78.51 ChemAxon Refractivity 39.75 ChemAxon Polarizability 16.28 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.36 ChemAxon pKa (strongest basic) 5.61 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 11041133 PubChem Substance 46506871 ChemSpider 2645220 PDB XIM BE0001339 Exoglucanase/xylanase Cellulomonas fimi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Exoglucanase/xylanase Carbohydrate transport and metabolism The biological conversion of cellulose to glucose generally requires three types of hydrolytic enzymes:(1) Endoglucanases which cut internal beta-1,4-glucosidic bonds; (2) Exocellobiohydrolases that cut the dissaccharide cellobiose from the nonreducing end of the cellulose polymer chain; (3) Beta-1,4- glucosidases which hydrolyze the cellobiose and other short cello- oligosaccharides to glucose cex Cytoplasmic None 6.62 51291.0 Cellulomonas fimi GenBank Gene Database M15824 GenBank Protein Database 144425 UniProtKB P07986 UniProt Accession GUX_CELFI 1,4-beta-cellobiohydrolase Beta-1,4- glycanase CEX EC 3.2.1.8 EC 3.2.1.91 Endo-1,4-beta-xylanase B Exocellobiohydrolase Exoglucanase/xylanase >Exoglucanase/xylanase precursor [Includes: Exoglucanase MPRTTPAPGHPARGARTALRTTRRRAATLVVGATVVLPAQAATTLKEAADGAGRDFGFAL DPNRLSEAQYKAIADSEFNLVVAENAMKWDATEPSQNSFSFGAGDRVASYAADTGKELYG HTLVWHSQLPDWAKNLNGSAFESAMVNHVTKVADHFEGKVASWDVVNEAFADGDGPPQDS AFQQKLGNGYIETAFRAARAADPTAKLCINDYNVEGINAKSNSLYDLVKDFKARGVPLDC VGFQSHLIVGQVPGDFRQNLQRFADLGVDVRITELDIRMRTPSDATKLATQAADYKKVVQ ACMQVTRCQGVTVWGITDKYSWVPDVFPGEGAALVWDASYAKKPAYAAVMEAFGASPTPT PTTPTPTPTTPTPTPTSGPAGCQVLWGVNQWNTGFTANVTVKNTSSAPVDGWTLTFSFPS GQQVTQAWSSTVTQSGSAVTVRNAPWNGSIPAGGTAQFGFNGSHTGTNAAPTAFSLNGTP CTVG >1455 bp ATGCCTAGGACCACGCCCGCACCCGGCCACCCGGCCCGCGGCGCCCGCACCGCTCTGCGC ACGACGCGCCGCCGCGCGGCGACGCTCGTCGTCGGCGCCACGGTCGTGCTGCCCGCCCAG GCCGCGACCACGCTCAAGGAGGCCGCCGACGGCGCCGGCCGGGACTTCGGCTTCGCGCTC GACCCCAACCGGCTCTCGGAGGCGCAGTACAAGGCGATCGCCGACAGCGAGTTCAACCTC GTCGTCGCCGAGAACGCGATGAAGTGGGACGCCACCGAGCCCTCGCAGAACAGCTTCTCC TTCGGCGCGGGCGACCGCGTCGCGAGCTACGCCGCCGACACCGGCAAGGAGCTGTACGGC CACACGCTCGTCTGGCACTCGCAGCTGCCCGACTGGGCGAAGAACCTCAACGGCTCCGCG TTCGAGAGCGCGATGGTCAACCACGTGACGAAGGTCGCCGACCACTTCGAGGGCAAGGTC GCGTCGTGGGACGTCGTCAACGAGGCGTTCGCCGACGGCGACGGCCCGCCGCAGGACTCG GCGTTCCAGCAGAAGCTCGGCAACGGCTACATCGAGACCGCGTTCCGGGCGGCACGTGCG GCGGACCCGACCGCCAAGCTGTGCATCAACGACTACAACGTCGAGGGCATCAACGCGAAG AGCAACTCGCTCTACGACCTCGTCAAGGACTTCAAGGCGCGCGGCGTCCCGCTCGACTGC GTCGGGTTCCAGTCGCACCTCATCGTCGGCCAGGTGCCGGGCGACTTCCGGCAGAACCTG CAGCGGTTCGCGGACCTGGGCGTGGACGTGCGCATCACCGAGCTCGACATCCGCATGCGG ACGCCCTCCGACGCGACCAAGCTCGCGACCCAGGCGGCCGACTACAAGAAGGTCGTGCAG GCCTGCATGCAGGTGACCCGCTGCCAGGGCGTGACCGTCTGGGGCATCACCGACAAGTAC TCGTGGGTGCCGGACGTCTTCCCGGGCGAGGGGGCCGCGCTGGTGTGGGACGCGAGCTAC GCCAAGAAGCCGGCCTACGCCGCCGTGATGGAGGCCTTCGGCGCGAGCCCGACGCCGACG CCCACCACGCCGACCCCGACGCCCACGACGCCGACGCCGACCCCGACGTCCGGTCCGGCC GGGTGCCAGGTGCTGTGGGGCGTCAACCAGTGGAACACCGGCTTCACCGCGAACGTCACC GTGAAGAACACGTCCTCCGCTCCGGTCGACGGCTGGACGCTCACGTTCAGCTTCCCGTCC GGCCAGCAGGTCACCCAGGCGTGGAGCTCGACGGTCACGCAGTCCGGCTCGGCCGTGACG GTCCGCAACGCCCCGTGGAACGGCTCGATCCCGGCGGGCGGCACCGCGCAGTTCGGCTTC AACGGCTCGCACACGGGCACCAACGCCGCGCCGACGGCGTTCTCGCTCAACGGCACGCCC TGCACGGTCGGCTGA PF00553 CBM_2 PF00331 Glyco_hydro_10 function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function pattern binding function polysaccharide binding function binding function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism "
drug:Xylose-Derived Lactam Oxime	" experimental This compound belongs to the aminopiperidines. Aminopiperidines Organic Compounds Heterocyclic Compounds Piperidines Aminopiperidines Secondary Alcohols 1,2-Diols Polyamines polyol secondary alcohol 1,2-diol polyamine alcohol organonitrogen compound logP -2.4 ALOGPS logS -0.33 ALOGPS Water Solubility 7.67e+01 g/l ALOGPS logP -2.7 ChemAxon IUPAC Name (2Z,3S,4S,5R)-2-(hydroxyimino)piperidine-3,4,5-triol ChemAxon Traditional IUPAC Name (2Z,3S,4S,5R)-2-(hydroxyimino)piperidine-3,4,5-triol ChemAxon Molecular Weight 162.1439 ChemAxon Monoisotopic Weight 162.064056818 ChemAxon SMILES O\N=C1/NC[C@@H](O)[C@H](O)[C@H]1O ChemAxon Molecular Formula C5H10N2O4 ChemAxon InChI InChI=1S/C5H10N2O4/c8-2-1-6-5(7-11)4(10)3(2)9/h2-4,8-11H,1H2,(H,6,7)/t2-,3+,4-/m1/s1 ChemAxon InChIKey InChIKey=JDBSITHMKSTORG-FLRLBIABSA-N ChemAxon Polar Surface Area (PSA) 105.31 ChemAxon Refractivity 34.59 ChemAxon Polarizability 14.37 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 9.74 ChemAxon pKa (strongest basic) 1.48 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 445614 PubChem Substance 46508648 ChemSpider 3675101 PDB LOX BE0001339 Exoglucanase/xylanase Cellulomonas fimi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Exoglucanase/xylanase Carbohydrate transport and metabolism The biological conversion of cellulose to glucose generally requires three types of hydrolytic enzymes:(1) Endoglucanases which cut internal beta-1,4-glucosidic bonds; (2) Exocellobiohydrolases that cut the dissaccharide cellobiose from the nonreducing end of the cellulose polymer chain; (3) Beta-1,4- glucosidases which hydrolyze the cellobiose and other short cello- oligosaccharides to glucose cex Cytoplasmic None 6.62 51291.0 Cellulomonas fimi GenBank Gene Database M15824 GenBank Protein Database 144425 UniProtKB P07986 UniProt Accession GUX_CELFI 1,4-beta-cellobiohydrolase Beta-1,4- glycanase CEX EC 3.2.1.8 EC 3.2.1.91 Endo-1,4-beta-xylanase B Exocellobiohydrolase Exoglucanase/xylanase >Exoglucanase/xylanase precursor [Includes: Exoglucanase MPRTTPAPGHPARGARTALRTTRRRAATLVVGATVVLPAQAATTLKEAADGAGRDFGFAL DPNRLSEAQYKAIADSEFNLVVAENAMKWDATEPSQNSFSFGAGDRVASYAADTGKELYG HTLVWHSQLPDWAKNLNGSAFESAMVNHVTKVADHFEGKVASWDVVNEAFADGDGPPQDS AFQQKLGNGYIETAFRAARAADPTAKLCINDYNVEGINAKSNSLYDLVKDFKARGVPLDC VGFQSHLIVGQVPGDFRQNLQRFADLGVDVRITELDIRMRTPSDATKLATQAADYKKVVQ ACMQVTRCQGVTVWGITDKYSWVPDVFPGEGAALVWDASYAKKPAYAAVMEAFGASPTPT PTTPTPTPTTPTPTPTSGPAGCQVLWGVNQWNTGFTANVTVKNTSSAPVDGWTLTFSFPS GQQVTQAWSSTVTQSGSAVTVRNAPWNGSIPAGGTAQFGFNGSHTGTNAAPTAFSLNGTP CTVG >1455 bp ATGCCTAGGACCACGCCCGCACCCGGCCACCCGGCCCGCGGCGCCCGCACCGCTCTGCGC ACGACGCGCCGCCGCGCGGCGACGCTCGTCGTCGGCGCCACGGTCGTGCTGCCCGCCCAG GCCGCGACCACGCTCAAGGAGGCCGCCGACGGCGCCGGCCGGGACTTCGGCTTCGCGCTC GACCCCAACCGGCTCTCGGAGGCGCAGTACAAGGCGATCGCCGACAGCGAGTTCAACCTC GTCGTCGCCGAGAACGCGATGAAGTGGGACGCCACCGAGCCCTCGCAGAACAGCTTCTCC TTCGGCGCGGGCGACCGCGTCGCGAGCTACGCCGCCGACACCGGCAAGGAGCTGTACGGC CACACGCTCGTCTGGCACTCGCAGCTGCCCGACTGGGCGAAGAACCTCAACGGCTCCGCG TTCGAGAGCGCGATGGTCAACCACGTGACGAAGGTCGCCGACCACTTCGAGGGCAAGGTC GCGTCGTGGGACGTCGTCAACGAGGCGTTCGCCGACGGCGACGGCCCGCCGCAGGACTCG GCGTTCCAGCAGAAGCTCGGCAACGGCTACATCGAGACCGCGTTCCGGGCGGCACGTGCG GCGGACCCGACCGCCAAGCTGTGCATCAACGACTACAACGTCGAGGGCATCAACGCGAAG AGCAACTCGCTCTACGACCTCGTCAAGGACTTCAAGGCGCGCGGCGTCCCGCTCGACTGC GTCGGGTTCCAGTCGCACCTCATCGTCGGCCAGGTGCCGGGCGACTTCCGGCAGAACCTG CAGCGGTTCGCGGACCTGGGCGTGGACGTGCGCATCACCGAGCTCGACATCCGCATGCGG ACGCCCTCCGACGCGACCAAGCTCGCGACCCAGGCGGCCGACTACAAGAAGGTCGTGCAG GCCTGCATGCAGGTGACCCGCTGCCAGGGCGTGACCGTCTGGGGCATCACCGACAAGTAC TCGTGGGTGCCGGACGTCTTCCCGGGCGAGGGGGCCGCGCTGGTGTGGGACGCGAGCTAC GCCAAGAAGCCGGCCTACGCCGCCGTGATGGAGGCCTTCGGCGCGAGCCCGACGCCGACG CCCACCACGCCGACCCCGACGCCCACGACGCCGACGCCGACCCCGACGTCCGGTCCGGCC GGGTGCCAGGTGCTGTGGGGCGTCAACCAGTGGAACACCGGCTTCACCGCGAACGTCACC GTGAAGAACACGTCCTCCGCTCCGGTCGACGGCTGGACGCTCACGTTCAGCTTCCCGTCC GGCCAGCAGGTCACCCAGGCGTGGAGCTCGACGGTCACGCAGTCCGGCTCGGCCGTGACG GTCCGCAACGCCCCGTGGAACGGCTCGATCCCGGCGGGCGGCACCGCGCAGTTCGGCTTC AACGGCTCGCACACGGGCACCAACGCCGCGCCGACGGCGTTCTCGCTCAACGGCACGCCC TGCACGGTCGGCTGA PF00553 CBM_2 PF00331 Glyco_hydro_10 function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function pattern binding function polysaccharide binding function binding function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism "
drug:Y-700	" experimental This compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Phenylpyrazoles Organic Compounds Heterocyclic Compounds Azoles Pyrazoles Pyrazole Carboxylic Acids and Derivatives Benzonitriles Phenol Ethers Alkyl Aryl Ethers Enolates Carboxylic Acids Polyamines Nitriles phenol ether benzonitrile pyrazole-4-carboxylic acid or derivative alkyl aryl ether benzene polyamine ether carbonitrile nitrile enolate carboxylic acid carboxylic acid derivative amine organonitrogen compound logP 2.83 ALOGPS logS -3.5 ALOGPS Water Solubility 9.31e-02 g/l ALOGPS logP 3.04 ChemAxon IUPAC Name 1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1H-pyrazole-4-carboxylic acid ChemAxon Traditional IUPAC Name niraxostat ChemAxon Molecular Weight 299.3245 ChemAxon Monoisotopic Weight 299.126991425 ChemAxon SMILES CC(C)(C)COC1=C(C=C(C=C1)N1C=C(C=N1)C(O)=O)C#N ChemAxon Molecular Formula C16H17N3O3 ChemAxon InChI InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21) ChemAxon InChIKey InChIKey=AETHRPHBGJAIBT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 88.14 ChemAxon Refractivity 82 ChemAxon Polarizability 31.88 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.42 ChemAxon pKa (strongest basic) 0.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 449035 PubChem Substance 46506546 ChemSpider 395667 PDB YSH BE0002204 Xanthine dehydrogenase/oxidase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Xanthine dehydrogenase/oxidase Nucleotide transport and metabolism This enzyme can be converted from the dehydrogenase form (D) to the oxidase form (O) irreversibly by proteolysis or reversibly through the oxidation of sulfhydryl groups XDH 2p23.1 Peroxisome None 7.7 146426.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12805 GenAtlas XDH GeneCards XDH GenBank Gene Database D11456 GenBank Protein Database 10336525 UniProtKB P47989 UniProt Accession XDH_HUMAN EC 1.17.1.4 EC 1.17.3.2 Xanthine oxidase XD XO >Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase MTADKLVFFVNGRKVVEKNADPETTLLAYLRRKLGLSGTKLGCGEGGCGACTVMLSKYDR LQNKIVHFSANACLAPICSLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGI VMSMYTLLRNQPEPTMEEIENAFQGNLCRCTGYRPILQGFRTFARDGGCCGGDGNNPNCC MNQKKDHSVSLSPSLFKPEEFTPLDPTQEPIFPPELLRLKDTPRKQLRFEGERVTWIQAS TLKELLDLKAQHPDAKLVVGNTEIGIEMKFKNMLFPMIVCPAWIPELNSVEHGPDGISFG AACPLSIVEKTLVDAVAKLPAQKTEVFRGVLEQLRWFAGKQVKSVASVGGNIITASPISD LNPVFMASGAKLTLVSRGTRRTVQMDHTFFPGYRKTLLSPEEILLSIEIPYSREGEYFSA FKQASRREDDIAKVTSGMRVLFKPGTTEVQELALCYGGMANRTISALKTTQRQLSKLWKE ELLQDVCAGLAEELHLPPDAPGGMVDFRCTLTLSFFFKFYLTVLQKLGQENLEDKCGKLD PTFASATLLFQKDPPADVQLFQEVPKGQSEEDMVGRPLPHLAADMQASGEAVYCDDIPRY ENELSLRLVTSTRAHAKIKSIDTSEAKKVPGFVCFISADDVPGSNITGICNDETVFAKDK VTCVGHIIGAVVADTPEHTQRAAQGVKITYEELPAIITIEDAIKNNSFYGPELKIEKGDL KKGFSEADNVVSGEIYIGGQEHFYLETHCTIAVPKGEAGEMELFVSTQNTMKTQSFVAKM LGVPANRIVVRVKRMGGGFGGKETRSTVVSTAVALAAYKTGRPVRCMLDRDEDMLITGGR HPFLARYKVGFMKTGTVVALEVDHFSNVGNTQDLSQSIMERALFHMDNCYKIPNIRGTGR LCKTNLPSNTAFRGFGGPQGMLIAECWMSEVAVTCGMPAEEVRRKNLYKEGDLTHFNQKL EGFTLPRCWEECLASSQYHARKSEVDKFNKENCWKKRGLCIIPTKFGISFTVPFLNQAGA LLHVYTDGSVLLTHGGTEMGQGLHTKMVQVASRALKIPTSKIYISETSTNTVPNTSPTAA SVSADLNGQAVYAACQTILKRLEPYKKKNPSGSWEDWVTAAYMDTVSLSATGFYRTPNLG YSFETNSGNPFHYFSYGVACSEVEIDCLTGDHKNLRTDIVMDVGSSLNPAIDIGQVEGAF VQGLGLFTLEELHYSPEGSLHTRGPSTYKIPAFGSIPIEFRVSLLRDCPNKKAIYASKAV GEPPLFLAASIFFAIKDAIRAARAQHTGNNVKELFRLDSPATPEKIRNACVDKFTTLCVT GVPENCKPWSVRV >4002 bp ATGACAGCAGACAAATTGGTTTTCTTTGTGAATGGCAGAAAGGTGGTGGAGAAAAATGCA GATCCAGAGACAACCCTTTTGGCCTACCTGAGAAGAAAGTTGGGGCTGAGTGGAACCAAG CTCGGCTGTGGAGAGGGGGGCTGCGGGGCTTGCACAGTGATGCTCTCCAAGTATGATCGT CTGCAGAACAAGATCGTCCACTTTTCTGCCAATGCCTGCCTGGCCCCCATCTGCTCCTTG CACCATGTTGCAGTGACAACTGTGGAAGGAATAGGAAGCACCAAGACGAGGCTGCATCCT GTGCAGGAGAGAATTGCCAAAAGCCACGGCTCCCAGTGCGGGTTCTGCACCCCTGGCATC GTCATGAGTATGTACACACTGCTCCGGAATCAGCCCGAGCCCACCATGGAGGAGATTGAG AATGCCTTCCAAGGAAATCTGTGCCGCTGCACAGGCTACAGACCCATCCTCCAGGGCTTC CGGACCTTTGCCAGGGATGGTGGATGCTGTGGAGGAGATGGGAATAATCCAAATTGCTGC ATGAACCAGAAGAAAGACCACTCAGTCAGCCTCTCGCCATCTTTATTCAAACCAGAGGAG TTCACGCCCCTGGATCCAACCCAGGAGCCCATTTTTCCCCCAGAGTTGCTGAGGCTGAAA GACACTCCTCGGAAGCAGCTGCGATTTGAAGGGGAGCGTGTGACGTGGATACAGGCCTCA ACCCTCAAGGAGCTGCTGGACCTCAAGGCTCAGCACCCTGACGCCAAGCTGGTCGTGGGG AACACGGAGATTGGCATTGAGATGAAGTTCAAGAATATGCTGTTTCCTATGATTGTCTGC CCAGCCTGGATCCCTGAGCTGAATTCGGTAGAACATGGACCCGACGGTATCTCCTTTGGA GCTGCTTGCCCCCTGAGCATTGTGGAAAAAACCCTGGTGGATGCTGTTGCTAAGCTTCCT GCCCAAAAGACAGAGGTGTTCAGAGGGGTCCTGGAGCAGCTGCGCTGGTTTGCTGGGAAG CAAGTCAAGTCTGTGGCGTCCGTTGGAGGGAACATCATCACTGCCAGCCCCATCTCCGAC CTCAACCCCGTGTTCATGGCCAGTGGGGCCAAGCTGACACTTGTGTCCAGAGGCACCAGG AGAACTGTCCAGATGGACCACACCTTCTTCCCTGGCTACAGAAAGACCCTGCTGAGCCCG GAGGAGATACTGCTCTCCATAGAGATCCCCTACAGCAGGGAGGGGGAGTATTTCTCAGCA TTCAAGCAGGCCTCCCGGAGAGAAGATGACATTGCCAAGGTAACCAGTGGCATGAGAGTT TTATTCAAGCCAGGAACCACAGAGGTACAGGAGCTGGCCCTTTGCTATGGTGGAATGGCC AACAGAACCATCTCAGCCCTCAAGACCACTCAGAGGCAGCTTTCCAAGCTCTGGAAGGAG GAGCTGCTGCAGGACGTGTGTGCAGGACTGGCAGAGGAGCTGCATCTGCCTCCCGATGCC CCTGGTGGCATGGTGGACTTCCGGTGCACCCTCACCCTCAGCTTCTTCTTCAAGTTCTAC CTGACAGTCCTTCAGAAGCTGGGCCAAGAGAACCTGGAAGACAAGTGTGGTAAACTGGAC CCCACTTTCGCCAGTGCAACTTTACTGTTTCAGAAAGACCCCCCAGCCGATGTCCAGCTC TTCCAAGAGGTGCCCAAGGGTCAGTCTGAGGAGGACATGGTGGGCCGGCCCCTGCCCCAC CTGGCAGCGGACATGCAGGCCTCTGGTGAGGCCGTGTACTGTGACGACATTCCTCGCTAC GAGAATGAGCTGTCTCTCCGGCTGGTCACCAGCACCCGGGCCCACGCCAAGATCAAGTCC ATAGATACATCAGAAGCTAAGAAGGTTCCAGGGTTTGTTTGTTTCATTTCCGCTGATGAT GTTCCTGGGAGTAACATAACTGGAATTTGTAATGATGAGACAGTCTTTGCGAAGGATAAG GTTACTTGTGTTGGGCATATCATTGGTGCTGTGGTTGCTGACACCCCGGAACACACACAG AGAGCTGCCCAAGGGGTGAAAATCACCTATGAAGAACTACCAGCCATTATCACAATTGAG GATGCTATAAAGAACAACTCCTTTTATGGACCTGAGCTGAAGATCGAGAAAGGGGACCTA AAGAAGGGGTTTTCCGAAGCAGATAATGTTGTGTCAGGGGAGATATACATCGGTGGCCAA GAGCACTTCTACCTGGAGACTCACTGCACCATTGCTGTTCCAAAAGGCGAGGCAGGGGAG ATGGAGCTCTTTGTGTCTACACAGAACACCATGAAGACCCAGAGCTTTGTTGCAAAAATG TTGGGGGTTCCAGCAAACCGGATTGTGGTTCGAGTGAAGAGAATGGGAGGAGGCTTTGGA GGCAAGGAGACCCGGAGCACTGTGGTGTCCACGGCAGTGGCCCTGGCTGCATATAAGACC GGCCGCCCTGTGCGATGCATGCTGGACCGTGATGAGGACATGCTGATAACTGGTGGCAGA CATCCCTTCCTGGCCAGATACAAGGTTGGCTTCATGAAGACTGGGACAGTTGTGGCTCTT GAGGTGGACCACTTCAGCAATGTGGGGAACACCCAGGATCTCTCTCAGAGTATTATGGAA CGAGCTTTATTCCACATGGACAACTGCTATAAAATCCCCAACATCCGGGGCACTGGGCGG CTGTGCAAAACCAACCTTCCCTCCAACACGGCCTTCCGGGGCTTTGGGGGGCCCCAGGGG ATGCTCATTGCCGAGTGCTGGATGAGTGAAGTTGCAGTGACCTGTGGGATGCCTGCAGAG GAGGTGCGGAGAAAAAACCTGTACAAAGAAGGGGACCTGACACACTTCAACCAGAAGCTT GAGGGTTTCACCTTGCCCAGATGCTGGGAAGAATGCCTAGCAAGCTCTCAGTATCATGCT CGGAAGAGTGAGGTTGACAAGTTCAACAAGGAGAATTGTTGGAAAAAGAGAGGATTGTGC ATAATTCCCACCAAGTTTGGAATAAGCTTCACAGTTCCTTTTCTGAATCAGGCAGGAGCC CTACTTCATGTGTACACAGATGGCTCTGTGCTGCTGACCCACGGGGGGACTGAGATGGGC CAAGGCCTTCATACCAAAATGGTCCAGGTGGCCAGTAGAGCTCTGAAAATCCCCACCTCT AAGATTTATATCAGCGAGACAAGCACTAACACTGTGCCCAACACCTCTCCCACGGCTGCC TCTGTCAGCGCTGACCTCAATGGACAGGCCGTCTATGCGGCTTGTCAGACCATCTTGAAA AGGCTGGAACCCTACAAGAAGAAGAATCCCAGTGGCTCCTGGGAAGACTGGGTCACAGCT GCCTACATGGACACAGTGAGCTTGTCTGCCACTGGGTTTTATAGAACACCCAATCTGGGC TACAGCTTTGAGACTAACTCAGGGAACCCCTTCCACTACTTCAGCTATGGGGTGGCTTGC TCTGAAGTAGAAATCGACTGCCTAACAGGAGATCATAAGAACCTCCGCACAGATATTGTC ATGGATGTTGGCTCCAGTCTAAACCCTGCCATTGATATTGGACAGGTGGAAGGGGCATTT GTCCAGGGCCTTGGCCTCTTCACCCTAGAGGAGCTACACTATTCCCCCGAGGGGAGCCTG CACACCCGTGGCCCTAGCACCTACAAGATCCCGGCATTTGGCAGCATCCCCATTGAGTTC AGGGTGTCCCTGCTCCGCGACTGCCCCAACAAGAAGGCCATCTATGCATCGAAGGCTGTT GGAGAGCCGCCCCTCTTCCTGGCTGCTTCTATCTTCTTTGCCATCAAAGATGCCATCCGT GCAGCTCGAGCTCAGCACACAGGTAATAACGTGAAGGAACTCTTCCGGCTAGACAGCCCT GCCACCCCGGAGAAGATCCGCAATGCCTGCGTGGACAAGTTCACCACCCTGTGTGTCACT GGTGTCCCAGAAAACTGCAAACCCTGGTCTGTGAGGGTCTAA PF00111 Fer2 PF01315 Ald_Xan_dh_C PF02738 Ald_Xan_dh_C2 PF01799 Fer2_2 PF03450 CO_deh_flav_C PF00941 FAD_binding_5 function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function transporter activity function binding function electron transporter activity function catalytic activity function metal ion binding process physiological process process generation of precursor metabolites and energy process electron transport process metabolism process cellular metabolism "
drug:YKP-10A	"YKP10A is a novel, new antidepressant that may affect dopamine neurotransmission. It provides antidepressant activity in patients with major depression."
drug:YSIL6	"YSIL6 is a small-molecule drug in development for the treatment of inflammatory diseases, including rheumatoid arthritis and psoriasis. The molecule works by inhibiting TNF-alpha and IL-6 production in T-cells and macrophages, and by inhibiting T-cell proliferation and migration."
drug:Yohimbine	"A plant alkaloid with alpha-2-adrenergic blocking activity. Yohimbine has been used as a mydriatic and in the treatment of impotence. It is also alleged to be an aphrodisiac. [PubChem]"
drug:Z-Ala Prolinal	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues N-acyl-alpha Amino Acids Alpha Amino Acid Amides Benzyloxycarbonyls Benzylethers Pyrrolidine Carboxylic Acids Dicarboxylic Acids and Derivatives Tertiary Carboxylic Acid Amides Carbamic Acids and Derivatives Tertiary Amines Ethers Polyamines Carboxylic Acids Enolates n-acyl-alpha-amino acid n-acyl-alpha amino acid or derivative alpha-amino acid amide benzyloxycarbonyl alpha-amino acid or derivative benzylether pyrrolidine carboxylic acid or derivative pyrrolidine carboxylic acid benzene dicarboxylic acid derivative pyrrolidine tertiary carboxylic acid amide carbamic acid derivative carboxamide group tertiary amine ether polyamine enolate carboxylic acid amine organonitrogen compound logP 0.97 ALOGPS logS -2.5 ALOGPS Water Solubility 8.97e-01 g/l ALOGPS logP 1.32 ChemAxon IUPAC Name (2S)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]pyrrolidine-2-carboxylic acid ChemAxon Traditional IUPAC Name (2S)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]pyrrolidine-2-carboxylic acid ChemAxon Molecular Weight 320.3404 ChemAxon Monoisotopic Weight 320.13722176 ChemAxon SMILES [H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(O)=O ChemAxon Molecular Formula C16H20N2O5 ChemAxon InChI InChI=1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1 ChemAxon InChIKey InChIKey=RSSOZTMMMIWOJB-AAEUAGOBSA-N ChemAxon Polar Surface Area (PSA) 95.94 ChemAxon Refractivity 81.16 ChemAxon Polarizability 32.82 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.63 ChemAxon pKa (strongest basic) -4.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5388928 PubChem Substance 46508805 ChemSpider 4534974 PDB ZAH BE0003194 Prolyl endopeptidase Pep Myxococcus xanthus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prolyl endopeptidase Pep Involved in prolyl oligopeptidase activity pep Cytoplasmic None 7.04 76848.0 Myxococcus xanthus GenBank Gene Database AF127082 UniProtKB Q9X5N2 UniProt Accession Q9X5N2_MYXXA >Prolyl endopeptidase Pep MSYPATRAEQVVDTLHGVQVADPYRWLEDEKAPEVQTWMTAQNAHAREALAKFPGREALA ARFKELFYTDSVSTPSRRNGRFFYVRTHKDKEKAILYWRQGESGQEKVLLDPNGWSKDGT VSLGTWAVSWDGKKVAFAQKPNAADEAVLHVIDVDSGEWSKVDVIEGGKYATPKWTPDSK GFYYEWLPTDPSIKVDERPGYTTIRYHTLGTEPSKDTVVHERTGDPTTFLQSDLSRDGKY LFVYILRGWSENDVYWKRPGEKDFRLLVKGVGAKYEVHAWKDRFYVLTDEGAPRQRVFEV DPAKPARASWKEIVPEDSSASLLSVSIVGGHLSLEYLKDATSEVRVATLKGKPVRTVQLP GVGAASNLMGLEDLDDAYYVFTSFTTPRQIYKTSVSTGKSELWAKVDVPMNPEQYQVEQV FYASKDGTKVPMFVVHRKDLKRDGNAPTLLYGYGGFNVNMEANFRSSILPWLDAGGVYAV ANLRGGGEYGKAWHDAGRLDKKQNVFDDFHAAAEYLVQQKYTQPKRLAIYGGSNGGLLVG AAMTQRPELYGAVVCAVPLLDMVRYHLFGSGRTWIPEYGTAEKPEDFKTLHAYSPYHHVR PDVRYPALLMMAADHDDRVDPMHARKFVAAVQNSPGNPATALLRIEANAGHGGADQVAKA IESSVDLYSFLFQVLDVQGAQGGVAAQGR >2070 bp ATGTCCTACCCGGCGACCCGGGCGGAGCAGGTTGTCGACACGTTGCACGGCGTCCAGGTA GCGGACCCGTATCGCTGGCTCGAGGACGAGAAGGCCCCCGAGGTCCAGACGTGGATGACG GCGCAGAACGCGCACGCCCGCGAAGCGCTGGCGAAGTTCCCCGGCCGTGAGGCCCTGGCC GCGCGCTTCAAGGAGCTGTTCTACACCGACTCCGTCTCCACCCCGTCGCGCCGCAACGGG CGCTTCTTCTACGTCCGCACCCACAAGGACAAGGAGAAGGCCATCCTCTACTGGCGCCAG GGGGAGAGCGGGCAGGAGAAGGTGCTGTTGGATCCGAACGGCTGGAGCAAGGACGGCACC GTGTCCCTGGGGACGTGGGCCGTGTCCTGGGACGGCAAGAAGGTGGCCTTCGCCCAGAAG CCCAACGCCGCGGATGAGGCGGTGCTGCACGTCATCGACGTGGACTCTGGCGAGTGGTCC AAGGTGGACGTCATCGAGGGCGGCAAGTACGCCACGCCCAAGTGGACGCCCGACAGCAAG GGCTTCTATTACGAGTGGCTGCCCACGGACCCGTCCATCAAGGTGGACGAGCGCCCCGGC TACACCACCATCCGCTACCACACGCTGGGCACGGAGCCGTCGAAGGACACCGTGGTGCAC GAGCGCACCGGCGACCCGACGACGTTCCTCCAGAGCGACCTGAGCCGCGACGGCAAGTAC CTGTTCGTCTACATCCTCCGCGGCTGGAGCGAGAACGACGTCTACTGGAAGCGGCCGGGT GAGAAGGACTTCCGCCTGCTGGTGAAGGGCGTGGGCGCCAAGTACGAGGTGCACGCCTGG AAGGACCGCTTCTACGTCCTCACCGACGAGGGCGCCCCGCGCCAGCGCGTCTTCGAGGTG GATCCGGCGAAGCCGGCCCGCGCGTCGTGGAAGGAGATTGTCCCCGAGGACTCGTCCGCG TCCCTGCTGTCCGTCAGCATCGTCGGCGGGCACCTGTCGCTGGAGTACCTCAAGGACGCG ACGTCCGAGGTGCGCGTGGCCACGCTGAAGGGCAAGCCGGTGCGCACGGTGCAGCTGCCG GGCGTGGGCGCGGCGTCCAACCTGATGGGGCTGGAGGACCTGGATGACGCCTACTACGTC TTCACGTCCTTCACCACGCCCCGTCAAATCTACAAGACGTCCGTCAGCACCGGGAAGTCT GAGCTCTGGGCCAAGGTGGACGTGCCCATGAACCCGGAGCAGTACCAGGTCGAGCAGGTC TTCTACGCGTCCAAGGACGGGACGAAGGTGCCCATGTTCGTGGTGCACCGCAAGGACCTG AAGCGTGACGGCAACGCGCCCACGCTGCTCTACGGCTACGGCGGCTTCAACGTGAACATG GAGGCCAACTTCCGCTCGAGCATCCTGCCCTGGCTGGACGCGGGCGGCGTGTACGCGGTG GCCAACCTGCGCGGCGGCGGCGAGTACGGCAAGGCCTGGCACGACGCCGGCCGCCTGGAC AAGAAGCAGAACGTCTTCGACGACTTCCACGCGGCGGCCGAGTACTTGGTCCAGCAGAAG TACACGCAGCCCAAGCGGCTGGCCATCTACGGCGGCAGCAACGGCGGCCTGCTGGTGGGC GCGGCCATGACGCAGCGGCCGGAGCTGTACGGCGCGGTGGTGTGCGCGGTGCCCCTGCTG GACATGGTGCGCTACCACCTCTTCGGCAGCGGCCGGACCTGGATTCCGGAGTACGGCACG GCGGAGAAGCCCGAGGACTTCAAGACGCTGCACGCCTACTCGCCCTACCACCACGTGCGG CCGGACGTGCGCTACCCCGCGCTGCTGATGATGGCGGCGGACCACGACGACCGGGTGGAC CCCATGCACGCCCGCAAGTTCGTGGCGGCGGTGCAGAACTCGCCCGGAAACCCGGCGACG GCCCTGCTGCGCATCGAGGCCAACGCGGGCCACGGTGGCGCGGATCAGGTGGCCAAGGCC ATTGAGTCCAGCGTGGACCTGTATTCGTTCCTGTTCCAAGTCCTGGATGTCCAGGGGGCA CAGGGTGGGGTGGCGGCGCAGGGCCGCTGA PF00326 Peptidase_S9 PF02897 Peptidase_S9_N function prolyl oligopeptidase activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function serine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:Z-Dehydrobutyrine	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amino Fatty Acids Enones Enolates Enamines Carboxylic Acids Polyamines enone enolate enamine carboxylic acid polyamine amine organonitrogen compound logP 0.26 ALOGPS logS 0.27 ALOGPS Water Solubility 1.88e+02 g/l ALOGPS logP -2.5 ChemAxon IUPAC Name (2Z)-2-aminobut-2-enoic acid ChemAxon Traditional IUPAC Name Z-dehydrobutyrine ChemAxon Molecular Weight 101.1039 ChemAxon Monoisotopic Weight 101.047678473 ChemAxon SMILES C\C=C(/N)C(O)=O ChemAxon Molecular Formula C4H7NO2 ChemAxon InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- ChemAxon InChIKey InChIKey=PAWSVPVNIXFKOS-IHWYPQMZSA-N ChemAxon Polar Surface Area (PSA) 63.32 ChemAxon Refractivity 26.59 ChemAxon Polarizability 9.75 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.88 ChemAxon pKa (strongest basic) 8.46 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 6449989 PubChem Substance 46507827 PDB DBU "
drug:Z-Pro-Prolinal	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzyloxycarbonyls Benzylethers Pyrrolidinecarboxamides Pyrrolidine Carboxylic Acids Tertiary Carboxylic Acid Amides Tertiary Amines Carbamic Acids and Derivatives Ethers Enolates Carboxylic Acids Polyamines Aldehydes benzyloxycarbonyl benzylether pyrrolidine carboxylic acid pyrrolidine carboxylic acid or derivative pyrrolidine-2-carboxamide benzene tertiary carboxylic acid amide pyrrolidine carbamic acid derivative carboxamide group tertiary amine polyamine enolate ether carboxylic acid amine organonitrogen compound aldehyde logP 1.25 ALOGPS logS -2.3 ALOGPS Water Solubility 1.53e+00 g/l ALOGPS logP 1.43 ChemAxon IUPAC Name benzyl (2S)-2-{[(2S)-2-formylpyrrolidin-1-yl]carbonyl}pyrrolidine-1-carboxylate ChemAxon Traditional IUPAC Name Z-pro-prolinal ChemAxon Molecular Weight 330.3783 ChemAxon Monoisotopic Weight 330.157957202 ChemAxon SMILES [H][C@]1(CCCN1C(=O)[C@]1([H])CCCN1C(=O)OCC1=CC=CC=C1)C=O ChemAxon Molecular Formula C18H22N2O4 ChemAxon InChI InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1 ChemAxon InChIKey InChIKey=ORZXYSPOAVJYRU-HOTGVXAUSA-N ChemAxon Polar Surface Area (PSA) 66.92 ChemAxon Refractivity 87.93 ChemAxon Polarizability 34.45 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 15.37 ChemAxon pKa (strongest basic) -4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 122623 PubChem Substance 46507956 ChemSpider 109328 PDB ZPR BE0002148 Prolyl endopeptidase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prolyl endopeptidase Amino acid transport and metabolism Cleaves peptide bonds on the C-terminal side of prolyl residues within peptides that are up to approximately 30 amino acids long PREP 6q22 Cytoplasm None 5.58 80764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9358 GenAtlas PREP GeneCards PREP GenBank Gene Database X74496 GenBank Protein Database 558596 UniProtKB P48147 UniProt Accession PPCE_HUMAN EC 3.4.21.26 PE Post-proline cleaving enzyme >Prolyl endopeptidase MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIR GLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILS DDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTH DGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAEL SDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVF TFKTNRQSPNYRVINIDFWDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNI LQLHDLTTGALLKTFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPR VFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISI TPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKE GYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYG CSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIV GRSRKQSNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP >2133 bp ATGCTGTCCTTCCAGTACCCCGACGTGTACCGCGACGAGACCGCCGTACAGGATTATCAT GGTCATAAAATTTGTGACCCTTACGCCTGGCTTGAAGACCCCGACAGTGAACAGACTAAG GCCTTTGTGGAGGCCCAGAATAAGATTACTGTGCCATTTCTTGAGCAGTGTCCCATCAGA GGTTTATACAAAGAGAGAATGACTGAACTATATGATTATCCCAAGTATAGTTGCCACTTC AAGAAAGGAAAACGGTATTTTTATTTTTACAATACAGGTTTGCAGAACCAGCGAGTATTA TATGTACAGGATTCCTTAGAGGGGGAGGCCAGAGTGTTCCTGGACCCCAACATACTGTCT GACGATGGCACAGTGGCACTCCGAGGTTATGCGTTCAGCGAAGATGGTGAATATTTTGCC TATGGTCTGAGTGCCAGTGGCTCAGACTGGGTGACAATCAAGTTCATGAAAGTTGATGGT GCCAAAGAGCTTCCAGATGTGCTTGAAAGAGTCAAGTTCAGCTGTATGGCCTGGACCCAT GATGGGAAGGGAATGTTCTACAACTCATACCCTCAACAGGATGGAAAAAGTGATGGCACA GAGACATCTACCAATCTCCACCAAAAGCTCTACTACCATGTCTTGGGAACCGATCAGTCA GAAGATATTTTGTGTGCTGAGTTTCCTGATGAACCTAAATGGATGGGTGGAGCTGAGTTA TCTGATGATGGCCGCTATGTCTTGTTATCAATAAGGGAAGGATGTGATCCAGTAAACCGA CTCTGGTACTGTGACCTACAGCAGGAATCCAGTGGCATCGCGGGAATCCTGAAGTGGGTA AAACTGATTGACAACTTTGAAGGGGAATATGACTACGTGACCAATGAGGGGACGGTGTTC ACATTCAAGACGAATCGCCAGTCTCCCAACTATCGCGTGATCAACATTGACTTCTGGGAT CCTGAAGAGTCTAAGTGGAAAGTACTTGTTCCTGAGCATGAGAAAGATGTCTTAGAATGG ATAGCTTGTGTCAGGTCCAACTTCTTGGTCTTATGCTACCTCCATGACGTCAAGAACATT CTGCAGCTCCATGACCTGACTACTGGTGCTCTCCTTAAGACCTTCCCGCTCGATGTCGGC AGCATTGTAGGGTACAGCGGTCAGAAGAAGGACACTGAAATCTTCTATCAGTTTACTTCC TTTTTATCTCCAGGTATCATTTATCACTGTGATCTTACCAAAGAGGAGCTGGAGCCAAGA GTTTTCCGAGAGGTGACCGTAAAAGGAATTGATGCTTCTGATTACCAGACAGTCCAGATT TTCTACCCTAGCAAGGATGGTACGAAGATTCCAATGTTCATTGTGCATAAAAAAGGCATA AAATTGGATGGCTCTCATCCAGCTTTCTTATATGGCTATGGCGGCTTCAACATATCCATC ACACCCAACTACAGTGTTTCCAGGCTTATTTTTGTGAGACACATGGGTGGTATCCTGGCA GTGGCCAACATCAGAGGAGGTGGCGAATATGGAGAGACGTGGCATAAAGGTGGTATCTTG GCCAACAAACAAAACTGCTTTGATGACTTTCAGTGTGCTGCTGAGTATCTGATCAAGGAA GGTTACACATCTCCCAAGAGGCTGACTATTAATGGAGGTTCAAATGGAGGCCTCTTAGTG GCTGCTTGTGCAAATCAGAGACCTGACCTCTTTGGTTGTGTTATTGCCCAAGTTGGAGTA ATGGACATGCTGAAGTTTCATAAATATACCATCGGCCATGCTTGGACCACTGATTATGGG TGCTCGGACAGCAAACAACACTTTGAATGGCTTGTCAAATACTCTCCATTGCATAATGTG AAGTTACCAGAAGCAGATGACATCCAGTACCCGTCCATGCTGCTCCTCACTGCTGACCAT GATGACCGCGTGGTCCCGCTTCACTCCCTGAAGTTCATTGCCACCCTTCAGTACATCGTG GGCCGCAGCAGGAAGCAAAGCAACCCCCTGCTTATCCACGTGGACACCAAGGCGGGCCAC GGGGCGGGGAAGCCCACAGCCAAAGTGATAGAGGAAGTCTCAGACATGTTTGCGTTCATC GCGCGGTGCCTGAATGTCGACTGGATTCCATAA PF00326 Peptidase_S9 PF02897 Peptidase_S9_N function prolyl oligopeptidase activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function serine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process BE0004419 Prolyl endopeptidase Aeromonas punctata # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prolyl endopeptidase Amino acid transport and metabolism Cytoplasmic None 6.03 76635.9 Aeromonas punctata GenBank Gene Database AF143951 GenBank Protein Database 4973227 UniProtKB Q9X6R4 UniProt Accession Q9X6R4_AERPU >Prolyl endopeptidase MSGKARLHYPVTRQGEQVDHYFGQAVADPYRWLEDDRSPETEAWVKAQNAVTQDYLAQIP YRAAIKEKLAASWNYAKEGAPFREGRYHYFFKNDGLQNQNVLWRQKEGKPAEVFLDPNTL SPDGTTALDQLSFSRDGRILAYSLSLAGSDWREIHLMDVESKQPLETPLKDVKFSGISWL GNEGFFYSSYDKPDGSELSARTDQHKVYFHRLGTAQEDDRLVFGAIPAQHHRYVGATVTE DDRFLLISAANSTSGNRLYVKDLSQENAPLLTVQGDLDADVSLVDNKGSTLYLLTNRDAP NRRLVTVDAANPGPAHWRDLIPERHRVLTVHSGTAYLFAEYMVDATAPVEQFDYEGKRVR EVALPGLGSVSGFNGKHDDPALYFGFENYAQPPTLYRFEPKSGAISLYRASAAPFKPEDY VSEQRFYQSKDGTRVPLIISYRKGLKLDGSNPTILYGYGGFDVSLTPSFSVSVANWLDLG GVYAVANLRGGGEYGQAWHLAGTQQNKQNVFDDFIAAAEYLKAEGYTRTDRLAIRGGSNG GLLVGAVMTQRPDLMRVALPAVGVLDMLRYHTFTAGAGWAYDYGTSADSEAMFDYLKGYS PLHNVRPGVSYPSTMVTTADHDDRVVPAHSFKFAATLQADNAGPHPQLIRIETNAGHGAG TPVAKLIEQSADIYAFTLYEMGYRELPRQP >2073 bp ATGTCAGGGAAAGCGCGCCTTCACTACCCCGTCACCCGCCAGGGTGAGCAGGTGGATCAC TACTTCGGCCAGGCCGTGGCCGACCCCTATCGCTGGCTGGAGGATGATCGCAGCCCCGAG ACCGAGGCCTGGGTCAAGGCCCAGAATGCCGTGACCCAGGACTACCTGGCACAGATCCCG TATCGCGCTGCCATCAAGGAGAAGCTGGCCGCCTCCTGGAACTACGCCAAGGAGGGGGCG CCGTTTCGCGAGGGGCGCTACCACTACTTCTTCAAGAACGACGGCCTGCAGAACCAGAAC GTGCTGTGGCGCCAGAAGGAGGGCAAACCGGCGGAGGTGTTCCTAGATCCCAATACCCTC AGCCCCGACGGCACCACGGCGCTGGATCAGCTGAGCTTCTCCCGCGATGGCCGCATCCTG GCCTACTCGCTGTCGCTGGCGGGTAGCGACTGGCGCGAGATCCACCTGATGGACGTGGAG AGCAAGCAGCCGCTGGAGACCCCTCTCAAGGACGTGAAATTCAGCGGCATCAGCTGGCTC GGCAACGAGGGCTTCTTCTACTCGAGCTACGACAAGCCCGATGGCAGCGAGCTGTCGGCC AGGACTGATCAGCACAAGGTCTATTTCCACCGGCTCGGCACGGCGCAGGAGGATGACCGG CTGGTGTTCGGCGCCATCCCGGCCCAGCACCACCGCTACGTGGGGGCGACCGTCACCGAA GATGACCGCTTCCTGCTCATCTCGGCGGCGAACTCCACCTCCGGCAACCGCCTCTATGTG AAGGATCTGAGCCAGGAGAACGCGCCGCTGCTGACGGTGCAGGGGGATCTGGACGCGGAC GTGAGCCTGGTGGACAACAAGGGCAGCACCCTATACCTGCTGACCAACCGGGACGCCCCC AACCGCCGGCTGGTGACGGTGGATGCCGCCAACCCGGGGCCGGCCCACTGGCGCGACCTT ATCCCCGAGCGTCACAGGGTGCTGACGGTGCACAGCGGCACGGCCTATCTGTTCGCCGAG TACATGGTGGATGCCACCGCCCCGGTCGAGCAGTTCGACTACGAGGGCAAGCGGGTGCGC GAGGTGGCGCTGCCCGGCCTTGGCAGCGTCAGCGGCTTCAACGGCAAGCACGACGACCCC GCCCTCTACTTCGGCTTCGAGAACTATGCCCAGCCGCCCACTCTCTATCGGTTCGAGCCA AAGAGCGGCGCCATCAGCCTCTATCGCGCCTCGGCGGCGCCGTTCAAGCCGGAGGATTAC GTCTCCGAGCAGCGCTTCTACCAGAGCAAGGACGGCACCCGGGTGCCGCTCATCATCAGC TACCGCAAGGGGCTGAAACTCGATGGCAGCAACCCGACCATCCTCTACGGCTATGGCGGT TTTGACGTGAGCCTTACCCCGAGCTTCAGCGTATCGGTGGCCAACTGGCTGGATCTGGGG GGCGTCTATGCGGTGGCCAACCTGCGTGGGGGCGGCGAGTACGGCCAGGCCTGGCACCTG GCGGGCACCCAGCAGAACAAACAGAACGTGTTCGACGACTTCATCGCGGCGGCCGAGTAC CTCAAGGCCGAGGGCTACACCCGCACCGATCGGCTGGCGATCCGCGGTGGCTCCAACGGC GGTCTGCTGGTGGGGGCCGTGATGACCCAGCGGCCGGATCTGATGCGGGTCGCCCTGCCA GCGGTGGGGGTGCTCGACATGCTGCGCTACCACACCTTCACCGCCGGGGCGGGCTGGGCC TATGACTACGGCACCAGTGCCGACAGCGAGGCGATGTTCGACTACCTGAAGGGCTACTCG CCGCTGCACAACGTCCGACCCGGGGTCAGCTACCCCTCGACTATGGTGACCACGGCGGAT CACGACGATCGGGTGGTACCGGCTCACTCCTTCAAGTTTGCCGCCACCCTGCAGGCCGAC AATGCGGGCCCCCATCCCCAGCTCATCCGCATCGAGACCAATGCCGGGCACGGGGCGGGT ACGCCGGTGGCGAAGCTGATTGAGCAGAGTGCGGACATCTATGCCTTCACCCTGTACGAG ATGGGCTACCGGGAGCTGCCGCGTCAGCCTTGA PF00326 Peptidase_S9 PF02897 Peptidase_S9_N function prolyl oligopeptidase activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function serine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:ZEN-012	"ZEN-012 is a novel small molecule and the first anti-cancer drug in development involving two mechanisms of action: tubulin and topoisomerase II inhibition. ZEN-012 also expresses additional modes of action such as pro-apoptotic and anti-angiogenic properties. It is developed for the treatment of solid tumors."
drug:ZK-800270	" experimental This compound belongs to the benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Benzimidazoles Organic Compounds Heterocyclic Compounds Benzimidazoles Benzene and Substituted Derivatives Polyamines Carboxylic Acids and Derivatives Monoalkylamines benzene polyamine carboxylic acid derivative amine primary amine primary aliphatic amine organonitrogen compound 2H-BENZOIMIDAZOL-2-YLAMINE Humans and other mammals logP -0.19 ALOGPS logS -1.8 ALOGPS Water Solubility 1.95e+00 g/l ALOGPS logP 1.55 ChemAxon IUPAC Name 2H-1,3-benzodiazol-2-amine ChemAxon Traditional IUPAC Name 2H-1,3-benzodiazol-2-amine ChemAxon Molecular Weight 133.1506 ChemAxon Monoisotopic Weight 133.063997239 ChemAxon SMILES NC1N=C2C=CC=CC2=N1 ChemAxon Molecular Formula C7H7N3 ChemAxon InChI InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2 ChemAxon InChIKey InChIKey=DERVZEOWPBCBHO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 50.74 ChemAxon Refractivity 41.31 ChemAxon Polarizability 13.6 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 14.86 ChemAxon pKa (strongest basic) 3.29 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4469371 PubChem Substance 46508114 ChemSpider 3667796 PDB 270 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:ZK-805623	" experimental This compound belongs to the diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Diarylethers Organic Compounds Organooxygen Compounds Ethers Diarylethers Phenol Ethers Pyridinones Aryl Fluorides Pyridinium Derivatives Polyamines Carboxamidines Organofluorides phenol ether pyridinone benzene aryl fluoride pyridine pyridinium aryl halide amidine carboxylic acid amidine polyamine organofluoride organohalogen amine organonitrogen compound logP 1.2 ALOGPS logS -5.1 ALOGPS Water Solubility 3.15e-03 g/l ALOGPS logP 3.58 ChemAxon IUPAC Name 2,6-bis(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-1-ium ChemAxon Traditional IUPAC Name 2,6-bis(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-1-ium ChemAxon Molecular Weight 398.386 ChemAxon Monoisotopic Weight 398.142856255 ChemAxon SMILES CC1=C(F)C(OC2=CC(=CC=C2)C(N)=N)=[NH+]C(OC2=CC=CC(=C2)C(N)=N)=C1F ChemAxon Molecular Formula C20H18F2N5O2 ChemAxon InChI InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1 ChemAxon InChIKey InChIKey=ZXIHYCYAQUQHSG-UHFFFAOYSA-O ChemAxon Polar Surface Area (PSA) 132.34 ChemAxon Refractivity 124.97 ChemAxon Polarizability 37.65 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest basic) 11.34 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 4470378 PubChem Substance 46504634 ChemSpider 3668789 PDB 623 BE0001739 Trypsin-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:ZK-806711	" experimental logP 4.83 ALOGPS logS -5.3 ALOGPS Water Solubility 2.22e-03 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl-1,3-benzodiazol-1-ium ChemAxon Traditional IUPAC Name 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl-1,3-benzodiazol-1-ium ChemAxon Molecular Weight 454.5667 ChemAxon Monoisotopic Weight 454.248109612 ChemAxon SMILES CC(=N)N1CCC(CC1)Oc1ccc2nc(C)[n+](CC3=CC=C4C=CC(=CC4=C3)C(N)=N)c2c1 ChemAxon Molecular Formula C27H30N6O ChemAxon Polar Surface Area (PSA) 102.96 ChemAxon Refractivity 156.1 ChemAxon Polarizability 50.51 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest basic) 12.45 ChemAxon Physiological Charge 3 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4470568 PubChem Substance 46506212 PDB 711 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:ZK-Epothilone	"ZK-Epothilone is a so-called fully synthetic epothilone and is the first such compound to be in clinical development to combat several forms of cancer. Epothilones are 16-member ring macrolides with antimicrotubule activity that share a similar mechanism of action to the taxanes but have demonstrated potent antiproliferative activity in several different multidrug-resistant and paclitaxel-resistant tumor cell lines in vitro and in vivo."
drug:ZYC300	"ZYC300 is a plasmid DNA of CYP1B1 encapsulated in biodegradable poly-DL-lactide-coglycolide microparticles. It is designed as a vaccine, intended to increase immune system sensitivity to CYP1B1, an enzyme highly prevalent in tumor cells."
drug:Zafirlukast	"Zafirlukast is an oral leukotriene receptor antagonist (LTRA) for the maintenance treatment of asthma, often used in conjunction with an inhaled steroid and/or long-acting bronchodilator. It is available as a tablet and is usually dosed twice daily. Another leukotriene receptor antagonist is montelukast (Singulair), which is usually taken just once daily. Zafirlukast blocks the action of the cysteinyl leukotrienes on the CysLT1 receptors, thus reducing constriction of the airways, build-up of mucus in the lungs and inflammation of the breathing passages. "
drug:Zalcitabine	"A dideoxynucleoside compound in which the 3'-hydroxyl group on the sugar moiety has been replaced by a hydrogen. This modification prevents the formation of 5' to 3' phosphodiester linkages, which are needed for the elongation of DNA chains, thus resulting in the termination of viral DNA growth. The compound is a potent inhibitor of HIV replication at low concentrations, acting as a chain-terminator of viral DNA by binding to reverse transcriptase. Its principal toxic side effect is axonal degeneration resulting in peripheral neuropathy. [PubChem]"
drug:Zaleplon	"Zaleplon is a sedative/hypnotic, mainly used for insomnia. It is known as a nonbenzodiazepine hypnotic. Zaleplon interacts with the GABA receptor complex and shares some of the pharmacological properties of the benzodiazepines. Zaleplon is a schedule IV drug in the United States."
drug:Zanamivir	"A guanido-neuraminic acid that is used to inhibit neuraminidase. [PubChem]"
drug:Zanapezil	"Zanapezil (TAK-147) is a selective acetylcholine (ACh) esterase inhibitor under investigation as a drug for Alzheimer's disease (AD) treatment."
drug:Zebularine	"A chemically stable, cytidine analog that displays anti-tumor properties. Acts as a transition state analog inhibitor of cytidine deaminase by binding to the active size as covalent hydrates. Also shown to inhibit DNA methylation and tumor growth both in vitro and in vivo."
drug:Zidovudine	"A dideoxynucleoside compound in which the 3&#39;-hydroxy group on the sugar moiety has been replaced by an azido group. This modification prevents the formation of phosphodiester linkages which are needed for the completion of nucleic acid chains. The compound is a potent inhibitor of HIV replication, acting as a chain-terminator of viral DNA during reverse transcription. It improves immunologic function, partially reverses the HIV-induced neurological dysfunction, and improves certain other clinical abnormalities associated with AIDS. Its principal toxic effect is dose-dependent suppression of bone marrow, resulting in anemia and leukopenia. [PubChem]"
drug:Zileuton	"Leukotrienes are substances that induce numerous biological effects including augmentation of neutrophil and eosinophil migration, neutrophil and monocyte aggregation, leukocyte adhesion, increased capillary permeability, and smooth muscle contraction. These effects contribute to inflammation, edema, mucus secretion, and bronchoconstriction in the airways of asthmatic patients. Zileuton relieves such symptoms through its selective inhibition of 5-lipoxygenase, the enzyme that catalyzes the formation of leukotrienes from arachidonic acid. Specifically, it inhibits leukotriene LTB4, LTC4, LTD4, and LTE4 formation. Both the R(+) and S(-) enantiomers are pharmacologically active as 5-lipoxygenase inhibitors in in vitro systems. The immediate release tablet of Zileuton has been withdrawn from the US market. "
drug:Zimelidine	"Zimelidine has been banned worldwide due to serious, sometimes fatal, cases of central and/or peripheral neuropathy known as Guillain-Barré syndrome and due to a peculiar hypersensitivity reaction involving many organs including skin exanthema, flu-like symptoms, arthralgias, and sometimes eosinophilia. Additionally, zimelidine was charged to cause an increase in suicidal ideation and/or attempts among depressive patients. After its ban, it was succeeded by fluvoxamine and fluoxetine (derived from the antihistamine diphenhydramine) in that order, and the other SSRIs."
drug:Zinc	"A metallic element of atomic number 30 and atomic weight 65.38. It is a necessary trace element in the diet, forming an essential part of many enzymes, and playing an important role in protein synthesis and in cell division. Zinc deficiency is associated with anemia, short stature, hypogonadism, impaired wound healing, and geophagia. It is known by the symbol Zn."
drug:Zinc Substituted Heme C	" experimental This compound belongs to the metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Metallotetrapyrroles Organic Compounds Heterocyclic Compounds Tetrapyrroles and Derivatives Metallotetrapyrroles Substituted Pyrroles Dicarboxylic Acids and Derivatives Polyols Metalloheterocyclic Compounds Enolates Polyamines Carboxylic Acids substituted pyrrole dicarboxylic acid derivative pyrrole polyol carboxylic acid derivative polyamine enolate carboxylic acid organonitrogen compound logP 4.26 ALOGPS logS -2.8 ALOGPS Water Solubility 1.08e+00 g/l ALOGPS logP -0.12 ChemAxon IUPAC Name 3-[(1S,10Z,15Z)-20-(2-carboxyethyl)-10,15-diethylidene-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid ChemAxon Traditional IUPAC Name zinc substituted heme C ChemAxon Molecular Weight 628.067 ChemAxon Monoisotopic Weight 626.187152174 ChemAxon SMILES C\C=C1\C(C)=C2C=C3N4C(=CC5=C(CCC(O)=O)C(C)=C6C=C7N8C(C=C1N2[Zn@]48N56)=C(C)\C7=C\C)C(CCC(O)=O)=C3C ChemAxon Molecular Formula C34H34N4O4Zn ChemAxon InChI InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7-,22-8-,26-13-,29-14-,30-15-,31-16-; ChemAxon InChIKey InChIKey=OSHBEULYPOLYCE-STIJKOADSA-N ChemAxon Polar Surface Area (PSA) 89.25 ChemAxon Refractivity 174.1 ChemAxon Polarizability 69.97 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.15 ChemAxon pKa (strongest basic) 9.11 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 8 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936932 PubChem Substance 46508051 PDB HES BE0001009 Cytochrome c Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cytochrome c Energy production and conversion Plays a role in apoptosis. Suppression of the anti- apoptotic members or activation of the pro-apoptotic members of the Bcl-2 family leads to altered mitochondrial membrane permeability resulting in release of cytochrome c into the cytosol. Binding of cytochrome c to Apaf-1 triggers the activation of caspase-9, which then accelerates apoptosis by activating other caspases CYCS 7p15.2 Mitochondrion; mitochondrial matrix None 10.16 11749.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:19986 GenAtlas CYCS GeneCards CYCS GenBank Gene Database M22877 GenBank Protein Database 181242 UniProtKB P99999 UniProt Accession CYC_HUMAN >Cytochrome c MGDVEKGKKIFIMKCSQCHTVEKGGKHKTGPNLHGLFGRKTGQAPGYSYTAANKNKGIIW GEDTLMEYLENPKKYIPGTKMIFVGIKKKEERADLIAYLKKATNE >318 bp ATGGGTGATGTTGAGAAAGGCAAGAAGATTTTTATTATGAAGTGTTCCCAGTGCCACACC GTTGAAAAGGGAGGCAAGCACAAGACTGGGCCAAATCTCCATGGTCTCTTTGGGCGGAAG ACAGGTCAGGCCCCTGGATACTCTTACACAGCCGCCAATAAGAACAAAGGCATCATCTGG GGAGAGGATACACTGATGGAGTATTTGGAGAATCCCAAGAAGTACATCCCTGGAACAAAA ATGATCTTTGTCGGCATTAAGAAGAAGGAAGAAAGGGCAGACTTAATAGCTTATCTCAAA AAAGCTACTAATGAGTAA PF00034 Cytochrom_C function transporter activity function electron transporter activity function tetrapyrrole binding function heme binding function binding process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process "
drug:Zinc Trihydroxide	" experimental This compound belongs to the transition metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a transition metal. Transition Metal Oxides Inorganic Compounds Mixed Metal/Non-metal Compounds Transition Metal Organides Transition Metal Oxides logP -1.5 ChemAxon IUPAC Name trihydroxyzincuide ChemAxon Traditional IUPAC Name zinc trihydroxide ChemAxon Molecular Weight 116.431 ChemAxon Monoisotopic Weight 114.93736554 ChemAxon SMILES O[Zn-](O)O ChemAxon Molecular Formula H3O3Zn ChemAxon InChI InChI=1S/3H2O.Zn/h3*1H2;/q;;;+2/p-3 ChemAxon InChIKey InChIKey=FTXMHASAYZWVCS-UHFFFAOYSA-K ChemAxon Polar Surface Area (PSA) 60.69 ChemAxon Refractivity 7.69 ChemAxon Polarizability 6.07 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest basic) 0.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 445443 PubChem Substance 46506339 ChemSpider 20016302 PDB ZH3 BE0000807 Glutathione S-transferase Mu 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glutathione S-transferase Mu 1 Involved in glutathione transferase activity Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles GSTM1 1p13.3 Cytoplasm None 6.67 25581.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4632 GenAtlas GSTM1 GeneCards GSTM1 GenBank Gene Database X08020 GenBank Protein Database 31924 UniProtKB P09488 UniProt Accession GSTM1_HUMAN EC 2.5.1.18 GST class-mu 1 GSTM1-1 GSTM1a-1a GSTM1b-1b GTH4 HB subunit 4 >Glutathione S-transferase Mu 1 PMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLP YLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFE KLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNL KDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNK >657 bp ATGCCCATGATACTGGGGTACTGGGACATCCGCGGGCTGGCCCACGCCATCCGCCTGCTC CTGGAATACACAGACTCAAGCTATGAGGAAAAGAAGTACACGATGGGGGACGCTCCTGAT TATGACAGAAGCCAGTGGCTGAATGAAAAATTCAAGCTGGGCCTGGACTTTCCCAATCTG CCCTACTTGATTGATGGGGCTCACAAGATCACCCAGAGCAACGCCATCTTGTGCTACATT GCCCGCAAGCACAACCTGTGTGGGGAGACAGAAGAGGAGAAGATTCGTGTGGACATTTTG GAGAACCAGACCATGGACAACCATATGCAGCTGGGCATGATCTGCTACAATCCAGAATTT GAGAAACTGAAGCCAAAGTACTTGGAGGAACTCCCTGAAAAGCTAAAGCTCTACTCAGAG TTTCTGGGGAAGCGGCCATGGTTTGCAGGAAACAAGATCACTTTTGTAGATTTTCTCGTC TATGATGTCCTTGACCTCCACCGTATATTTGAGCCCAAGTGCTTGGACGCCTTCCCAAAT CTGAAGGACTTCATCTCCCGCTTTGAGGGCTTGGAGAAGATCTCTGCCTACATGAAGTCC AGCCGCTTCCTCCCAAGACCTGTGTTCTCAAAGATGGCTGTCTGGGGCAACAAGTAG PF00043 GST_C PF02798 GST_N function catalytic activity function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function glutathione transferase activity process physiological process process metabolism "
drug:Ziprasidone	"Ziprasidone (marketed as Geodon, Zeldox) was the fifth atypical antipsychotic to gain FDA approval (February 2001). Ziprasidone is Food and Drug Administration (FDA) approved for the treatment of schizophrenia, and the intramuscular injection form of ziprasidone is approved for acute agitation in schizophrenic patients. Ziprasidone has also received approval for acute treatment of mania associated with bipolar disorder. [Wikipedia]"
drug:Zk-806450	" experimental This compound belongs to the carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Carbazoles Organic Compounds Heterocyclic Compounds Indoles and Derivatives Carbazoles Naphthalenes Indoles Phenol Ethers Alkyl Aryl Ethers Piperidines N-substituted Pyrroles Tertiary Amines Carboxamidines Polyamines acene naphthalene indole phenol ether alkyl aryl ether n-substituted pyrrole substituted pyrrole piperidine benzene pyrrole tertiary amine polyamine ether carboxylic acid amidine amidine amine organonitrogen compound logP 5.12 ALOGPS logS -4.6 ALOGPS Water Solubility 1.21e-02 g/l ALOGPS logP 4.21 ChemAxon IUPAC Name 7-({2-[(1-ethanimidoylpiperidin-4-yl)oxy]-9H-carbazol-9-yl}methyl)naphthalene-2-carboximidamide ChemAxon Traditional IUPAC Name 7-({2-[(1-ethanimidoylpiperidin-4-yl)oxy]carbazol-9-yl}methyl)naphthalene-2-carboximidamide ChemAxon Molecular Weight 489.6107 ChemAxon Monoisotopic Weight 489.252860639 ChemAxon SMILES CC(=N)N1CCC(CC1)OC1=CC=C2C(=C1)N(CC1=CC=C3C=CC(=CC3=C1)C(N)=N)C1=C2C=CC=C1 ChemAxon Molecular Formula C31H31N5O ChemAxon InChI InChI=1S/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34) ChemAxon InChIKey InChIKey=DZLGSWPXZYDHBD-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 91.12 ChemAxon Refractivity 170.16 ChemAxon Polarizability 56.48 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest basic) 12.45 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 448062 PubChem Substance 46508622 ChemSpider 21542324 BindingDB 17281 PDB 806 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:Zn(Ii)-(20-Oxo-Protoporphyrin Ix)	" experimental This compound belongs to the metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Metallotetrapyrroles Organic Compounds Heterocyclic Compounds Tetrapyrroles and Derivatives Metallotetrapyrroles Substituted Pyrroles Dicarboxylic Acids and Derivatives Polyols Metalloheterocyclic Compounds Enolates Polyamines Carboxylic Acids substituted pyrrole dicarboxylic acid derivative pyrrole polyol carboxylic acid derivative polyamine enolate carboxylic acid organonitrogen compound IUPAC Name 10,14-bis(2-carboxyethyl)-4,19-diethenyl-7-hydroxy-5,9,15,20-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1-bis(ylium)-2,23-diuide ChemAxon Traditional IUPAC Name 10,14-bis(2-carboxyethyl)-4,19-diethenyl-7-hydroxy-5,9,15,20-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1-bis(ylium)-2,23-diuide ChemAxon Molecular Weight 642.051 ChemAxon Monoisotopic Weight 640.166416732 ChemAxon SMILES CC1=C(C=C)C2=CC3=[N-]4C(=CC5=C(CCC(O)=O)C(C)=C6N5[Zn++]44N2C1=CC1=[N-]4C(C(C)=C1C=C)=C6O)C(CCC(O)=O)=C3C ChemAxon Molecular Formula C34H32N4O5Zn ChemAxon InChI InChI=1S/C34H34N4O5.Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(43)33-19(6)23(10-12-31(41)42)29(38-33)15-28-22(9-11-30(39)40)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+; ChemAxon InChIKey InChIKey=GKGQUBKNYNPVCL-GYHFSKQYSA-L ChemAxon Polar Surface Area (PSA) 109.02 ChemAxon Refractivity 178.08 ChemAxon Polarizability 70.41 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 8 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Substance 46507398 PDB ZEM "
drug:Zoledronate	"Zoledronate (zoledronic acid, marketed by Novartis under the trade names Zometa and Reclast) is a bisphosphonate. Zometa is used to prevent skeletal fractures in patients with cancers such as multiple myeloma and prostate cancer. It can also be used to treat hypercalcemia of malignancy and can be helpful for treating pain from bone metastases. An annual dose of Zoledronate may also prevent recurring fractures in patients with a previous hip fracture. Zoledronate is a single 5 mg infusion for the treatment of Paget's disease of bone. In 2007, the FDA also approved Reclast for the treatment of postmenopausal osteoporosis."
drug:Zolmitriptan	"Zolmitriptan is a synthetic tryptamine derivative and appears as a white powder that is readily soluble in water. [Wikipedia]"
drug:Zolpidem	"Zolpidem is a prescription short-acting nonbenzodiazepine hypnotic that potentiates gamma-aminobutyric acid (GABA), an inhibitory neurotransmitter, by binding to benzodiazepine receptors which are located on the gamma-aminobutyric acid receptors. Zolpidem is used for the short-term treatment of insomnia. It works quickly (usually within 15 minutes) and has a short half-life (2-3 hours). It is classified as an imidazopyridine. As an anticonvulsant and muscle relaxant, the beneficial effects start to emerge at 10 and 20 times the dose required for sedation, respectively. For that reason, it has never been approved for either muscle relaxation or seizure prevention. Recently, zolpidem has been cited in various medical reports mainly in the United Kingdom as waking persistent vegetative state (PVS) patients, and dramatically improving the conditions of people with brain injuries. [Wikipedia]"
drug:Zomepirac	"Zomepirac, formerly marketed as Zomax tablets, was associated with fatal and near-fatal anaphylactoid reactions. The manufacturer voluntarily removed Zomax tablets from the Canadian, US, and UK markets in March 1983."
drug:Zonisamide	"Zonisamide is a sulfonamide anticonvulsant approved for use as an adjunctive therapy in adults with partial-onset seizures. Zonisamide may be a carbonic anhydrase inhibitor although this is not one of the primary mechanisms of action. Zonisamide may act by blocking repetitive firing of voltage-gated sodium channels leading to a reduction of T-type calcium channel currents, or by binding allosterically to GABA receptors. This latter action may inhibit the uptake of the inhibitory neurotransmitter GABA while enhancing the uptake of the excitatory neurotransmitter glutamate."
drug:Zopiclone	"Zopiclone is a novel hypnotic agent used in the treatment of insomnia. Its mechanism of action is based on modulating benzodiazepine receptors. In addition to zopiclone's benzodiazepine pharmacological properties it also has some barbiturate like properties."
drug:Zuclopenthixol	"A thioxanthene-based neuroleptic with therapeutic actions similar to the phenothiazine antipsychotics. It is an antagonist at D1 and D2 dopamine receptors. Zuclopenthixol is not approved for use in the United States."
drug:Zuclopenthixol acetate	"Zuclopenthixol acetate is a thioxanthene neuroleptic drug used for the management of acute psychoses. It is not approved for use in the United States. "
drug:Zuclopenthixol decanoate	"Zuclopenthixol decanoate is an antipsychotic thioxanthene drug indicated for the longer term maintenance therapy of schizophrenic episodes. "
drug:[(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester	" experimental This compound belongs to the benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Benzimidazoles Organic Compounds Heterocyclic Compounds Benzimidazoles Benzene and Substituted Derivatives Pyridines and Derivatives N-substituted Imidazoles Oxime Ethers Carboxylic Acid Esters Secondary Amines Ethers Enolates Polyamines Carboxamidines Imines benzene n-substituted imidazole pyridine azole imidazole oxime ether carboxylic acid ester amidine carboxylic acid amidine secondary amine carboxylic acid derivative enolate ether polyamine imine amine organonitrogen compound logP 4.19 ALOGPS logS -4.3 ALOGPS Water Solubility 2.89e-02 g/l ALOGPS logP 3.24 ChemAxon IUPAC Name ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate ChemAxon Traditional IUPAC Name ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate ChemAxon Molecular Weight 525.6015 ChemAxon Monoisotopic Weight 525.248837893 ChemAxon SMILES CCOC(=O)CO\N=C(\C1=CC=CC=N1)C1(CC1)C1=CC=C2N(C)C(CNC3=CC=C(C=C3)C(N)=N)=NC2=C1 ChemAxon Molecular Formula C29H31N7O3 ChemAxon InChI InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27- ChemAxon InChIKey InChIKey=RNOYCNIZOAIUSV-LSWMGQQCSA-N ChemAxon Polar Surface Area (PSA) 140.5 ChemAxon Refractivity 159.45 ChemAxon Polarizability 58.66 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 18.16 ChemAxon pKa (strongest basic) 12.52 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 9600423 PubChem Substance 46505224 BindingDB 17295 PDB T87 BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:[(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID	" experimental This compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Naphthalenes Organic Compounds Benzenoids Acenes and Derivatives Naphthalenes Anilides Benzothiophenes Chlorobenzenes Aryl Chlorides Thiophenes Organic Phosphonic Acids Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Enolates Organochlorides chlorobenzene aryl chloride aryl halide benzene phosphonic acid thiophene phosphonic acid derivative carboxamide group secondary carboxylic acid amide carboxylic acid derivative enolate carboxylic acid polyamine organochloride organohalogen amine organonitrogen compound logP 3.25 ALOGPS logS -4.8 ALOGPS Water Solubility 7.15e-03 g/l ALOGPS logP 4.21 ChemAxon IUPAC Name [(S)-(5-chloro-1-benzothiophen-3-yl)[(naphthalen-2-yl)carbamoyl]methyl]phosphonic acid ChemAxon Traditional IUPAC Name (S)-(5-chloro-1-benzothiophen-3-yl)[(naphthalen-2-yl)carbamoyl]methylphosphonic acid ChemAxon Molecular Weight 431.829 ChemAxon Monoisotopic Weight 431.014792882 ChemAxon SMILES [H][C@@](C(=O)NC1=CC=C2C=CC=CC2=C1)(C1=CSC2=C1C=C(Cl)C=C2)P(O)(O)=O ChemAxon Molecular Formula C20H15ClNO4PS ChemAxon InChI InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/t19-/m0/s1 ChemAxon InChIKey InChIKey=HUJXISJLAPAFBO-IBGZPJMESA-N ChemAxon Polar Surface Area (PSA) 86.63 ChemAxon Refractivity 110.86 ChemAxon Polarizability 40.15 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.52 ChemAxon pKa (strongest basic) -8.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16122567 PubChem Substance 99444151 ChemSpider 17279485 PDB DRX BE0001038 Chymase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Chymase Involved in protease activity Major secreted protease of mast cells with suspected roles in vasoactive peptide generation, extracellular matrix degradation, and regulation of gland secretion CMA1 14q11.2 Secreted protein. Cytoplasmic granule. Note=Mast cell granules None 9.71 27325.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2097 GenAtlas CMA1 GeneCards CMA1 GenBank Gene Database M64269 GenBank Protein Database 180542 UniProtKB P23946 UniProt Accession CMA1_HUMAN Chymase precursor EC 3.4.21.39 Mast cell protease I >Chymase precursor MLLLPLPLLLFLLCSRAEAGEIIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNF VLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKA SLTLAVGTLPFPSQFNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRD FDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGVAQGIVSYGRSDAKPPAVFTRISHYRPWI NQILQAN >744 bp ATGCTGCTTCTTCCTCTCCCCCTGCTGCTCTTTCTCTTGTGCTCCAGAGCTGAAGCTGGG GAGATCATCGGGGGCACAGAATGCAAGCCACATTCCCGCCCCTACATGGCCTACCTGGAA ATTGTAACTTCCAACGGTCCCTCAAAATTTTGTGGTGGTTTCCTTATAAGACGGAACTTT GTGCTGACGGCTGCTCATTGTGCAGGAAGGTCTATAACAGTCACCCTTGGAGCCCATAAC ATAACAGAGGAAGAAGACACATGGCAGAAGCTTGAGGTTATAAAGCAATTCCGTCATCCA AAATATAACACTTCTACTCTTCACCACGATATCATGTTACTAAAGTTGAAGGAGAAAGCC AGCCTGACCCTGGCTGTGGGGACACTCCCCTTCCCATCACAATTCAACTTTGTCCCACCT GGGAGAATGTGCCGGGTGGCTGGCTGGGGAAGAACAGGTGTGTTGAAGCCGGGCTCAGAC ACTCTGCAAGAGGTGAAGCTGAGACTCATGGATCCCCAGGCCTGCAGCCACTTCAGAGAC TTTGACCACAATCTTCAGCTGTGTGTGGGCAATCCCAGGAAGACAAAATCTGCATTTAAG GGAGACTCTGGGGGCCCTCTTCTGTGTGCTGGGGTGGCCCAGGGCATCGTATCCTATGGA CGGTCGGATGCAAAGCCCCCTGCTGTCTTCACCCGAATCTCCCATTACCGGCCCTGGATC AACCAGATCCTGCAGGCAAATTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:[(1e)-4-Phenylbut-1-Enyl]Benzene	" experimental This compound belongs to the phenylpropenes. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group. Phenylpropenes Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylpropenes Styrenes Polyamines Cyclic Olefins styrene cyclic olefin polyamine olefin hydrocarbon logP 5.49 ALOGPS logS -5.8 ALOGPS Water Solubility 3.09e-04 g/l ALOGPS logP 5.12 ChemAxon IUPAC Name [(1E)-4-phenylbut-1-en-1-yl]benzene ChemAxon Traditional IUPAC Name [(1E)-4-phenylbut-1-en-1-yl]benzene ChemAxon Molecular Weight 208.2982 ChemAxon Monoisotopic Weight 208.125200512 ChemAxon SMILES C(CC1=CC=CC=C1)\C=C\C1=CC=CC=C1 ChemAxon Molecular Formula C16H16 ChemAxon InChI InChI=1S/C16H16/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-7,9-13H,8,14H2/b13-7+ ChemAxon InChIKey InChIKey=NJJOGKAVAWZLAU-NTUHNPAUSA-N ChemAxon Polar Surface Area (PSA) 0 ChemAxon Refractivity 70.71 ChemAxon Polarizability 25.46 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 5287453 PubChem Substance 46505313 ChemSpider 4449832 PDB 1PB BE0002196 Amine oxidase [flavin-containing] B Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Amine oxidase [flavin-containing] B Amino acid transport and metabolism Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine MAOB Xp11.23 Mitochondrion 490-516 7.55 58764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6834 GenAtlas MAOB GeneCards MAOB GenBank Gene Database S62734 GenBank Protein Database 398415 UniProtKB P27338 UniProt Accession AOFB_HUMAN EC 1.4.3.4 MAO-B Monoamine oxidase type B >Amine oxidase [flavin-containing] B MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSY VGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWR TMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEV SALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQ TRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVY YKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEER LKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDR IYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTT FLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV >1560 bp ATGAGCAACAAATGCGACGTGGTCGTGGTGGGGGGCGGCATCTCAGGTATGGCAGCAGCC AAACTTCTGCATGACTCTGGACTGAATGTGGTTGTTCTGGAAGCCCGGGACCGTGTGGGA GGCAGGACTTACACTCTTAGGAACCAAAAGGTTAAATATGTGGACCTTGGAGGATCCTAT GTTGGACCAACCCAGAATCGTATCTTGAGATTAGCCAAGGAGCTAGGATTGGAGACCTAC AAAGTGAATGAGGTTGAGCGTCTGATCCACCATGTAAAGGGCAAATCATACCCCTTCAGG GGGCCATTCCCACCTGTATGGAATCCAATTACCTACTTAGATCATAACAACTTTTGGAGG ACAATGGATGACATGGGGCGAGAGATTCCGAGTGATGCCCCATGGAAGGCTCCCCTTGCA GAAGAGTGGGACAACATGACAATGAAGGAGCTACTGGACAAGCTCTGCTGGACTGAATCT GCAAAGCAGCTTGCCACTCTCTTTGTGAACCTGTGTGTCACTGCAGAGACCCATGAGGTC TCTGCTCTCTGGTTCCTGTGGTATGTGAAGCAGTGTGGAGGCACAACAAGAATCATCTCG ACAACAAATGGAGGACAGGAGAGGAAATTTGTGGGCGGATCTGGTCAAGTGAGTGAGCGG ATAATGGACCTCCTTGGAGACCGAGTGAAGCTGGAGAGGCCTGTGATCTACATTGACCAG ACAAGAGAAAATGTCCTTGTGGAGACCCTAAACCATGAGATGTATGAGGCTAAATATGTG ATTAGTGCTATTCCTCCTACTCTGGGCATGAAGATTCACTTCAATCCCCCTCTGCCAATG ATGAGAAACCAGATGATCACTCGTGTGCCTTTGGGTTCAGTCATCAAGTGTATAGTTTAT TATAAAGAGCCTTTCTGGAGGAAAAAGGATTACTGTGGAACCATGATTATTGATGGAGAA GAAGCTCCAGTTGCCTACACGTTGGATGATACCAAACCTGAAGGCAACTATGCTGCCATA ATGGGATTTATCCTGGCCCACAAAGCCAGAAAACTGGCACGTCTTACCAAAGAGGAAAGG TTGAAGAAACTTTGTGAACTCTATGCCAAGGTTCTGGGTTCCCTAGAAGCTCTGGAGCCA GTGCATTATGAAGAAAAGAACTGGTGTGAGGAGCAGTACTCTGGGGGCTGCTACACAACT TATTTCCCCCCTGGGATCCTGACTCAATATGGAAGGGTTCTACGCCAGCCAGTGGACAGG ATTTACTTTGCAGGCACCGAGACTGCCACACACTGGAGCGGCTACATGGAGGGGGCTGTA GAGGCCGGGGAGAGAGCAGCCCGAGAGATCCTGCATGCCATGGGGAAGATTCCAGAGGAT GAAATCTGGCAGTCAGAACCAGAGTCTGTGGATGTCCCTGCACAGCCCATCACCACCACC TTTTTGGAGAGACATTTGCCCTCCGTGCCAGGCCTGCTCAGGCTGATTGGATTGACCACC ATCTTTTCAGCAACGGCTCTTGGCTTCCTGGCCCACAAAAGGGGGCTACTTGTGAGAGTC PF01593 Amino_oxidase function oxidoreductase activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process BE0002196 Amine oxidase [flavin-containing] B Human unknown Amine oxidase [flavin-containing] B Amino acid transport and metabolism Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine MAOB Xp11.23 Mitochondrion 490-516 7.55 58764.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6834 GenAtlas MAOB GeneCards MAOB GenBank Gene Database S62734 GenBank Protein Database 398415 UniProtKB P27338 UniProt Accession AOFB_HUMAN EC 1.4.3.4 MAO-B Monoamine oxidase type B >Amine oxidase [flavin-containing] B MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSY VGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWR TMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEV SALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQ TRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVY YKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEER LKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDR IYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTT FLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV >1560 bp ATGAGCAACAAATGCGACGTGGTCGTGGTGGGGGGCGGCATCTCAGGTATGGCAGCAGCC AAACTTCTGCATGACTCTGGACTGAATGTGGTTGTTCTGGAAGCCCGGGACCGTGTGGGA GGCAGGACTTACACTCTTAGGAACCAAAAGGTTAAATATGTGGACCTTGGAGGATCCTAT GTTGGACCAACCCAGAATCGTATCTTGAGATTAGCCAAGGAGCTAGGATTGGAGACCTAC AAAGTGAATGAGGTTGAGCGTCTGATCCACCATGTAAAGGGCAAATCATACCCCTTCAGG GGGCCATTCCCACCTGTATGGAATCCAATTACCTACTTAGATCATAACAACTTTTGGAGG ACAATGGATGACATGGGGCGAGAGATTCCGAGTGATGCCCCATGGAAGGCTCCCCTTGCA GAAGAGTGGGACAACATGACAATGAAGGAGCTACTGGACAAGCTCTGCTGGACTGAATCT GCAAAGCAGCTTGCCACTCTCTTTGTGAACCTGTGTGTCACTGCAGAGACCCATGAGGTC TCTGCTCTCTGGTTCCTGTGGTATGTGAAGCAGTGTGGAGGCACAACAAGAATCATCTCG ACAACAAATGGAGGACAGGAGAGGAAATTTGTGGGCGGATCTGGTCAAGTGAGTGAGCGG ATAATGGACCTCCTTGGAGACCGAGTGAAGCTGGAGAGGCCTGTGATCTACATTGACCAG ACAAGAGAAAATGTCCTTGTGGAGACCCTAAACCATGAGATGTATGAGGCTAAATATGTG ATTAGTGCTATTCCTCCTACTCTGGGCATGAAGATTCACTTCAATCCCCCTCTGCCAATG ATGAGAAACCAGATGATCACTCGTGTGCCTTTGGGTTCAGTCATCAAGTGTATAGTTTAT TATAAAGAGCCTTTCTGGAGGAAAAAGGATTACTGTGGAACCATGATTATTGATGGAGAA GAAGCTCCAGTTGCCTACACGTTGGATGATACCAAACCTGAAGGCAACTATGCTGCCATA ATGGGATTTATCCTGGCCCACAAAGCCAGAAAACTGGCACGTCTTACCAAAGAGGAAAGG TTGAAGAAACTTTGTGAACTCTATGCCAAGGTTCTGGGTTCCCTAGAAGCTCTGGAGCCA GTGCATTATGAAGAAAAGAACTGGTGTGAGGAGCAGTACTCTGGGGGCTGCTACACAACT TATTTCCCCCCTGGGATCCTGACTCAATATGGAAGGGTTCTACGCCAGCCAGTGGACAGG ATTTACTTTGCAGGCACCGAGACTGCCACACACTGGAGCGGCTACATGGAGGGGGCTGTA GAGGCCGGGGAGAGAGCAGCCCGAGAGATCCTGCATGCCATGGGGAAGATTCCAGAGGAT GAAATCTGGCAGTCAGAACCAGAGTCTGTGGATGTCCCTGCACAGCCCATCACCACCACC TTTTTGGAGAGACATTTGCCCTCCGTGCCAGGCCTGCTCAGGCTGATTGGATTGACCACC ATCTTTTCAGCAACGGCTCTTGGCTTCCTGGCCCACAAAAGGGGGCTACTTGTGAGAGTC PF01593 Amino_oxidase function oxidoreductase activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process physiological process unknown unknown "
drug:[(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues 2,4-disubstituted Thiazoles Primary Aromatic Amines Aminothiazoles Boronic Acids Secondary Carboxylic Acid Amides Oxime Ethers Enolates Polyamines Carboxylic Acids Organoboron Compounds Imines 2,4-disubstituted 1,3-thiazole 1,3-thiazolamine boronic acid primary aromatic amine thiazole azole oxime ether secondary carboxylic acid amide boronic acid derivative carboxamide group carboxylic acid enolate polyamine organic metalloid moeity primary amine imine amine organonitrogen compound organoboron compound logP -0.48 ALOGPS logS -3.1 ALOGPS Water Solubility 2.07e-01 g/l ALOGPS logP 0.4 ChemAxon IUPAC Name {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]methyl}boronic acid ChemAxon Traditional IUPAC Name [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]methylboronic acid ChemAxon Molecular Weight 258.063 ChemAxon Monoisotopic Weight 258.059406016 ChemAxon SMILES CO\N=C(/C(=O)NCB(O)O)C1=CSC(N)=N1 ChemAxon Molecular Formula C7H11BN4O4S ChemAxon InChI InChI=1S/C7H11BN4O4S/c1-16-12-5(4-2-17-7(9)11-4)6(13)10-3-8(14)15/h2,14-15H,3H2,1H3,(H2,9,11)(H,10,13)/b12-5- ChemAxon InChIKey InChIKey=FMYGJTQJYFMFCR-XGICHPGQSA-N ChemAxon Polar Surface Area (PSA) 130.06 ChemAxon Refractivity 56.14 ChemAxon Polarizability 24.85 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 11.93 ChemAxon pKa (strongest basic) 3.95 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9600412 PubChem Substance 99444070 ChemSpider 7874552 PDB CXB BE0003894 Beta-lactamase TEM Escherichia coli # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase TEM Defense mechanisms TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins. TEM-3 and TEM-4 are capable of hydrolyzing cefotaxime and ceftazidime. TEM-5 is capable of hydrolyzing ceftazidime. TEM-6 is capable of hydrolyzing ceftazidime and aztreonam. TEM-8/CAZ-2, TEM-16/CAZ-7 and TEM-24/CAZ-6 are markedly active against ceftazidime. IRT-4 shows resistance to beta- lactamase inhibitors bla Cytoplasmic None 5.92 31514.9 Escherichia coli GeneCards bla GenBank Gene Database J01749 GenBank Protein Database 208959 UniProtKB P62593 UniProt Accession BLAT_ECOLX IRT-4 Penicillinase TEM-1 TEM-16/CAZ-7 TEM-2 TEM-24/CAZ-6 TEM-3 TEM-4 TEM-5 TEM-6 TEM-8/CAZ-2 >Beta-lactamase TEM MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRP EERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVREL CSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTM PAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGS RGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW >1191 bp ATGAAATCTAACAATGCGCTCATCGTCATCCTCGGCACCGTCACCCTGGATGCTGTAGGC ATAGGCTTGGTTATGCCGGTACTGCCGGGCCTCTTGCGGGATATCGTCCATTCCGACAGC ATCGCCAGTCACTATGGCGTGCTGCTAGCGCTATATGCGTTGATGCAATTTCTATGCGCA CCCGTTCTCGGAGCACTGTCCGACCGCTTTGGCCGCCGCCCAGTCCTGCTCGCTTCGCTA CTTGGAGCCACTATCGACTACGCGATCATGGCGACCACACCCGTCCTGTGGATCCTCTAC GCCGGACGCATCGTGGCCGGCATCACCGGCGCCACAGGTGCGGTTGCTGGCGCCTATATC GCCGACATCACCGATGGGGAAGATCGGGCTCGCCACTTCGGGCTCATGAGCGCTTGTTTC GGCGTGGGTATGGTGGCAGGCCCCGTGGCCGGGGGACTGTTGGGCGCCATCTCCTTGCAT GCACCATTCCTTGCGGCGGCGGTGCTCAACGGCCTCAACCTACTACTGGGCTGCTTCCTA ATGCAGGAGTCGCATAAGGGAGAGCGTCGACCGATGCCCTTGAGAGCCTTCAACCCAGTC AGCTCCTTCCGGTGGGCGCGGGGCATGACTATCGTCGCCGCACTTATGACTGTCTTCTTT ATCATGCAACTCGTAGGACAGGTGCCGGCAGCGCTCTGGGTCATTTTCGGCGAGGACCGC TTTCGCTGGAGCGCGACGATGATCGGCCTGTCGCTTGCGGTATTCGGAATCTTGCACGCC CTCGCTCAAGCCTTCGTCACTGGTCCCGCCACCAAACGTTTCGGCGAGAAGCAGGCCATT ATCGCCGGCATGGCGGCCGACGCGCTGGGCTACGTCTTGCTGGCGTTCGCGACGCGAGGC TGGATGGCCTTCCCCATTATGATTCTTCTCGCTTCCGGCGGCATCGGGATGCCCGCGTTG CAGGCCATGCTGTCCAGGCAGGTAGATGACGACCATCAGGGACAGCTTCAAGGATCGCTC GCGGCTCTTACCAGCCTAACTTCGATCACTGGACCGCTGATCGTCACGGCGATTTATGCC GCCTCGGCGAGCACATGGAACGGGTTGGCATGGATTGTAGGCGCCGCCCTATACCTTGTC TGCCTCCCCGCGTTGCGTCGCGGTGCATGGAGCCGGGCCACCTCGACCTGA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism "
drug:[(2-Ethoxy-1-Naphthoyl)Amino]Methylboronic Acid	" experimental This compound belongs to the naphthalenecarboxamides. These are polycyclic compounds structurally characterized by a naphthalene moiety bearing at least on carboxamide group. Naphthalenecarboxamides Organic Compounds Benzenoids Acenes and Derivatives Naphthalenes Salicylic Acid and Derivatives Benzamides Benzoyl Derivatives Phenol Ethers Alkyl Aryl Ethers Boronic Acids Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Enolates Organoboron Compounds salicylic acid or derivative benzamide benzoyl phenol ether alkyl aryl ether benzene boronic acid carboxamide group boronic acid derivative secondary carboxylic acid amide polyamine ether carboxylic acid carboxylic acid derivative enolate organic metalloid moeity amine organonitrogen compound organoboron compound logP 1.45 ALOGPS logS -3.5 ALOGPS Water Solubility 8.15e-02 g/l ALOGPS logP 2.21 ChemAxon IUPAC Name {[(2-ethoxynaphthalen-1-yl)formamido]methyl}boronic acid ChemAxon Traditional IUPAC Name [(2-ethoxynaphthalen-1-yl)formamido]methylboronic acid ChemAxon Molecular Weight 273.092 ChemAxon Monoisotopic Weight 273.117238471 ChemAxon SMILES CCOC1=C(C(=O)NCB(O)O)C2=C(C=CC=C2)C=C1 ChemAxon Molecular Formula C14H16BNO4 ChemAxon InChI InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17) ChemAxon InChIKey InChIKey=VGXJNGVFESCMME-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 78.79 ChemAxon Refractivity 71.55 ChemAxon Polarizability 28.87 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 14.35 ChemAxon pKa (strongest basic) -1.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288987 PubChem Substance 46508531 ChemSpider 4451044 PDB NBF BE0002718 Beta-lactamase Escherichia coli # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Involved in beta-lactamase activity blaCTX-M-9a Cytoplasmic None 9.38 30952.0 Escherichia coli GenBank Gene Database AF252621 UniProtKB Q9L5C8 UniProt Accession Q9L5C8_ECOLX Beta-lactamase Betalactamase CTX-M-9 CTX-M-9 beta-lactamase >Beta-lactamase CTX-M-9a MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQ VLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTM TLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDP RDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGS GDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL >876 bp ATGGTGACAAAGAGAGTGCAACGGATGATGTTCGCGGCGGCGGCGTGCATTCCGCTGCTG CTGGGCAGCGCGCCGCTTTATGCGCAGACGAGTGCGGTGCAGCAAAAGCTGGCGGCGCTG GAGAAAAGCAGCGGAGGGCGGCTGGGCGTCGCGCTCATCGATACCGCAGATAATACGCAG GTGCTTTATCGCGGTGATGAACGCTTTCCAATGTGCAGTACCAGTAAAGTTATGGCGGCC GCGGCGGTGCTTAAGCAGAGTGAAACGCAAAAGCAGCTGCTTAATCAGCCTGTCGAGATC AAGCCTGCCGATCTGGTTAACTACAATCCGATTGCCGAAAAACACGTCAACGGCACAATG ACGCTGGCAGAGCTGAGCGCGGCCGCGTTGCAGTACAGCGACAATACCGCCATGAACAAA TTGATTGCCCAGCTCGGTGGCCCGGGAGGCGTGACGGCTTTTGCCCGCGCGATCGGCGAT GAGACGTTTCGTCTGGATCGCACTGAACCTACGCTGAATACCGCCATTCCCGGCGACCCG AGAGACACCACCACGCCGCGGGCGATGGCACAGACGTTGCGTCAGCTTACGCTGGGTCAT GCGCTGGGCGAAACCCAGCGGGCGCAGTTGGTGACGTGGCTCAAAGGCAATACGACCGGC GCAGCCAGCATTCGGGCCGGCTTACCGACGTCGTGGACTGCAGGTGATAAGACCGGCAGC GGCGACTACGGCACCACCAATGATATTGCGGTGATCTGGCCGCAGGGTCGTGCGCCGCTG GTTCTGGTGACCTATTTTACCCAGCCGCAACAGAACGCAGAGAGCCGCCGCGATGTGCTG GCTTCAGCGGCGAGAATCATCGCCGAAGGGCTGTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism BE0001568 Beta-lactamase TEM Salmonella typhi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase TEM Defense mechanisms and antibioitic degradation TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins bla Cytoplasmic None 5.92 31516.0 Salmonella typhi GenBank Gene Database AL513383 GenBank Protein Database 16505919 UniProtKB P62594 UniProt Accession BLAT_SALTI Beta-lactamase TEM precursor EC 3.5.2.6 Penicillinase >Beta-lactamase TEM precursor MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRP EERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVREL CSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTM PAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGS RGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW >861 bp ATGAGTATTCAACATTTTCGTGTCGCCCTTATTCCCTTTTTTGCGGCATTTTGCCTTCCT GTTTTTGCTCACCCAGAAACGCTGGTGAAAGTAAAAGATGCTGAAGATCAGTTGGGTGCA CGAGTGGGTTACATCGAACTGGATCTCAACAGCGGTAAGATCCTTGAGAGTTTTCGCCCC GAAGAACGTTTTCCAATGATGAGCACTTTTAAAGTTCTGCTATGTGGTGCGGTATTATCC CGTGTTGACGCCGGGCAAGAGCAACTCGGTCGCCGCATACACTATTCTCAGAATGACTTG GTTGAGTACTCACCAGTCACAGAAAAGCATCTTACGGATGGCATGACAGTAAGAGAATTA TGCAGTGCTGCCATAACCATGAGTGATAACACTGCGGCCAACTTACTTCTGACAACGATC GGAGGACCGAAGGAGCTAACCGCTTTTTTGCACAACATGGGGGATCATGTAACTCGCCTT GATCGTTGGGAACCGGAGCTGAATGAAGCCATACCAAACGACGAGCGTGACACCACGATG CCTGCAGCAATGGCAACAACGTTGCGCAAACTATTAACTGGCGAACTACTTACTCTAGCT TCCCGGCAACAATTAATAGACTGGATGGAGGCGGATAAAGTTGCAGGACCACTTCTGCGC TCGGCCCTTCCGGCTGGCTGGTTTATTGCTGATAAATCTGGAGCCGGTGAGCGTGGGTCT CGCGGTATCATTGCAGCACTGGGGCCAGATGGTAAGCCCTCCCGTATCGTAGTTATCTAC ACGACGGGGAGTCAGGCAACTATGGATGAACGAAATAGACAGATCGCTGAGATAGGTGCC TCACTGATTAAGCATTGGTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug BE0003894 Beta-lactamase TEM Escherichia coli # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase TEM Defense mechanisms TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins. TEM-3 and TEM-4 are capable of hydrolyzing cefotaxime and ceftazidime. TEM-5 is capable of hydrolyzing ceftazidime. TEM-6 is capable of hydrolyzing ceftazidime and aztreonam. TEM-8/CAZ-2, TEM-16/CAZ-7 and TEM-24/CAZ-6 are markedly active against ceftazidime. IRT-4 shows resistance to beta- lactamase inhibitors bla Cytoplasmic None 5.92 31514.9 Escherichia coli GeneCards bla GenBank Gene Database J01749 GenBank Protein Database 208959 UniProtKB P62593 UniProt Accession BLAT_ECOLX IRT-4 Penicillinase TEM-1 TEM-16/CAZ-7 TEM-2 TEM-24/CAZ-6 TEM-3 TEM-4 TEM-5 TEM-6 TEM-8/CAZ-2 >Beta-lactamase TEM MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRP EERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVREL CSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTM PAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGS RGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW >1191 bp ATGAAATCTAACAATGCGCTCATCGTCATCCTCGGCACCGTCACCCTGGATGCTGTAGGC ATAGGCTTGGTTATGCCGGTACTGCCGGGCCTCTTGCGGGATATCGTCCATTCCGACAGC ATCGCCAGTCACTATGGCGTGCTGCTAGCGCTATATGCGTTGATGCAATTTCTATGCGCA CCCGTTCTCGGAGCACTGTCCGACCGCTTTGGCCGCCGCCCAGTCCTGCTCGCTTCGCTA CTTGGAGCCACTATCGACTACGCGATCATGGCGACCACACCCGTCCTGTGGATCCTCTAC GCCGGACGCATCGTGGCCGGCATCACCGGCGCCACAGGTGCGGTTGCTGGCGCCTATATC GCCGACATCACCGATGGGGAAGATCGGGCTCGCCACTTCGGGCTCATGAGCGCTTGTTTC GGCGTGGGTATGGTGGCAGGCCCCGTGGCCGGGGGACTGTTGGGCGCCATCTCCTTGCAT GCACCATTCCTTGCGGCGGCGGTGCTCAACGGCCTCAACCTACTACTGGGCTGCTTCCTA ATGCAGGAGTCGCATAAGGGAGAGCGTCGACCGATGCCCTTGAGAGCCTTCAACCCAGTC AGCTCCTTCCGGTGGGCGCGGGGCATGACTATCGTCGCCGCACTTATGACTGTCTTCTTT ATCATGCAACTCGTAGGACAGGTGCCGGCAGCGCTCTGGGTCATTTTCGGCGAGGACCGC TTTCGCTGGAGCGCGACGATGATCGGCCTGTCGCTTGCGGTATTCGGAATCTTGCACGCC CTCGCTCAAGCCTTCGTCACTGGTCCCGCCACCAAACGTTTCGGCGAGAAGCAGGCCATT ATCGCCGGCATGGCGGCCGACGCGCTGGGCTACGTCTTGCTGGCGTTCGCGACGCGAGGC TGGATGGCCTTCCCCATTATGATTCTTCTCGCTTCCGGCGGCATCGGGATGCCCGCGTTG CAGGCCATGCTGTCCAGGCAGGTAGATGACGACCATCAGGGACAGCTTCAAGGATCGCTC GCGGCTCTTACCAGCCTAACTTCGATCACTGGACCGCTGATCGTCACGGCGATTTATGCC GCCTCGGCGAGCACATGGAACGGGTTGGCATGGATTGTAGGCGCCGCCCTATACCTTGTC TGCCTCCCCGCGTTGCGTCGCGGTGCATGGAGCCGGGCCACCTCGACCTGA PF00144 Beta-lactamase function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process "
drug:[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid	" experimental This compound belongs to the benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms). Benzodiazepines Organic Compounds Heterocyclic Compounds Benzodiazepines Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Enolates Carboxylic Acids Secondary Amines Alcohols and Polyols benzene tertiary carboxylic acid amide carboxamide group tertiary amine secondary amine polyamine enolate carboxylic acid carboxylic acid derivative amine alcohol organonitrogen compound logP 0.39 ALOGPS logS -1.8 ALOGPS Water Solubility 3.67e+00 g/l ALOGPS logP 0.24 ChemAxon IUPAC Name 2-[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid ChemAxon Traditional IUPAC Name [(2S)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid ChemAxon Molecular Weight 234.2512 ChemAxon Monoisotopic Weight 234.100442324 ChemAxon SMILES [H][C@@]1(CC(O)=O)NC2=CC=CC=C2CN(C)C1=O ChemAxon Molecular Formula C12H14N2O3 ChemAxon InChI InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1 ChemAxon InChIKey InChIKey=CLWDLBDPVUWYEW-JTQLQIEISA-N ChemAxon Polar Surface Area (PSA) 69.64 ChemAxon Refractivity 63.04 ChemAxon Polarizability 23.6 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.42 ChemAxon pKa (strongest basic) 1.34 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 9293106 PDB W22 BE0004387 Carboxylesterase Alcaligenes sp. # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carboxylesterase None 8.32 35647.6 Alcaligenes sp. UniProtKB Q7SIA5 UniProt Accession Q7SIA5_ALCSP >Carboxylesterase APPPVPKTPAGPLTLSGQGSFFVGGRDVTSETLSLSPKYDAHGTVTVDQMYVRYQIPQRA KRYPITLIHGCCLTGMTWETTPDGRMGWDEYFLRKGYSTYVIDQSGRGRSATDISAINAV KLGKAPASSLPDLFAAGHEAAWAIFRFGPRYPDAFKDTQFPVQAQAELWQQMVPDWLGSM PTPNPTVANLSKLAIKLDGTVLLSHSQSGIYPFQTAAMNPKGITAIVSVEPGECPKPEDV KPLTSIPVLVVFGDHIEEFPRWAPRLKACHAFIDALNAAGGKGQLMSLPALGVHGNSHMM MQDRNNLQVADLILDWIGRNTAKPAHGR "
drug:[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate	" experimental This compound belongs to the purine nucleosides and analogues. These are compounds comprising a purine base attached to a sugar. Purine Nucleosides and Analogues Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pentoses Purines and Purine Derivatives Aminopyrimidines and Derivatives N-substituted Imidazoles Primary Aromatic Amines Tetrahydrofurans Sulfuric Acid Amide Esters Organic Sulfites Oxolanes 1,2-Diols Secondary Alcohols Ethers Polyamines pentose monosaccharide imidazopyrimidine purine aminopyrimidine primary aromatic amine sulfuric acid amide ester pyrimidine monosaccharide n-substituted imidazole tetrahydrofuran sulfuric acid derivative azole imidazole organic sulfite oxolane secondary alcohol 1,2-diol polyamine ether primary amine amine organonitrogen compound alcohol logP -1.3 ALOGPS logS -1.8 ALOGPS Water Solubility 5.93e+00 g/l ALOGPS logP -2.6 ChemAxon IUPAC Name [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate ChemAxon Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate ChemAxon Molecular Weight 346.32 ChemAxon Monoisotopic Weight 346.0695529 ChemAxon SMILES NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](COS(N)(=O)=O)[C@H](O)[C@H]1O ChemAxon Molecular Formula C10H14N6O6S ChemAxon InChI InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7+,10+/m0/s1 ChemAxon InChIKey InChIKey=GNZLUJQJDPRUTD-FCIPNVEPSA-N ChemAxon Polar Surface Area (PSA) 188.7 ChemAxon Refractivity 74.72 ChemAxon Polarizability 31.11 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 11.3 ChemAxon pKa (strongest basic) 4.99 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936528 PubChem Substance 46508884 PDB LMS "
drug:[(2r,3s,4s,5r)-3,4,5-Trihydroxytetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate	" experimental This compound belongs to the pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Pentose Phosphates Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Monosaccharides Monosaccharide Phosphates Organophosphate Esters Organic Phosphoric Acids Tetrahydrofurans Oxolanes Secondary Alcohols 1,2-Diols Hemiacetals Polyamines monosaccharide phosphate phosphoric acid ester organic phosphate tetrahydrofuran oxolane polyol hemiacetal 1,2-diol secondary alcohol polyamine ether alcohol logP -2.1 ALOGPS logS -0.84 ALOGPS Water Solubility 3.36e+01 g/l ALOGPS logP -2.4 ChemAxon IUPAC Name {[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphonic acid ChemAxon Molecular Weight 230.1098 ChemAxon Monoisotopic Weight 230.01915384 ChemAxon SMILES O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O ChemAxon Molecular Formula C5H11O8P ChemAxon InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m1/s1 ChemAxon InChIKey InChIKey=KTVPXOYAKDPRHY-MBMOQRBOSA-N ChemAxon Polar Surface Area (PSA) 136.68 ChemAxon Refractivity 40.83 ChemAxon Polarizability 18.23 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.22 ChemAxon pKa (strongest basic) -3.7 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46876838 PubChem Substance 46506522 PDB RP5 BE0001942 D-ribose pyranase Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown D-ribose pyranase Carbohydrate transport and metabolism Involved in the high-affinity ribose membrane transport system rbsD Cell membrane; peripheral membrane protein (Potential) None 4.95 14228.0 Bacillus subtilis (strain 168) GenBank Gene Database Z25798 GenBank Protein Database 397496 UniProtKB P36946 UniProt Accession RBSD_BACSU >High affinity ribose transport protein rbsD MKKHGILNSHLAKILADLGHTDKIVIADAGLPVPDGVLKIDLSLKPGLPAFQDTAAVLAE EMAVEKVIAAAEIKASNQENAKFLENLFSEQEIEYLSHEEFKLLTKDAKAVIRTGEFTPY ANCILQAGVLF >396 bp ATGAAAAAACACGGTATACTGAACAGCCATCTTGCCAAGATTTTAGCCGACCTTGGCCAC ACTGATAAAATTGTCATCGCGGATGCCGGACTGCCGGTTCCTGACGGCGTTTTGAAAATT GATCTTTCACTGAAGCCGGGCCTTCCGGCTTTCCAAGATACAGCGGCAGTACTGGCTGAG GAAATGGCGGTCGAAAAAGTCATTGCTGCAGCTGAAATAAAAGCATCCAATCAGGAGAAT GCGAAATTTCTAGAAAATCTTTTCTCTGAACAAGAGATTGAATACCTTTCTCACGAGGAG TTTAAGCTGCTGACAAAAGATGCAAAGGCAGTCATAAGAACAGGAGAATTCACACCATAT GCCAACTGCATCCTGCAGGCAGGTGTACTTTTCTAG PF05025 RbsD_FucU process transport process carbohydrate transport process physiological process process cellular physiological process BE0001935 ADP-ribose pyrophosphatase, mitochondrial Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown ADP-ribose pyrophosphatase, mitochondrial Involved in hydrolase activity Hydrolyzes ADP-ribose (ADPR) to AMP and ribose 5'- phosphate NUDT9 4q22.1 Isoform 1:Mitochondrion None 8.45 39125.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:8056 GenAtlas NUDT9 GeneCards NUDT9 GenBank Gene Database AY026252 GenBank Protein Database 14160858 UniProtKB Q9BW91 UniProt Accession NUDT9_HUMAN Adenosine diphosphoribose pyrophosphatase ADP-ribose diphosphatase ADP-ribose phosphohydrolase ADP-ribose pyrophosphatase, mitochondrial precursor ADPR-PPase EC 3.6.1.13 Nucleoside diphosphate- linked moiety X motif 9 Nudix motif 9 >ADP-ribose pyrophosphatase, mitochondrial precursor MAGRLLGKALAAVSLSLALASVTIRSSRCRGIQAFRNSFSSSWFHLNTNVMSGSNGSKEN SHNKARTSPYPGSKVERSQVPNEKVGWLVEWQDYKPVEYTAVSVLAGPRWADPQISESNF SPKFNEKDGHVERKSKNGLYEIENGRPRNPAGRTGLVGRGLLGRWGPNHAADPIITRWKR DSSGNKIMHPVSGKHILQFVAIKRKDCGEWAIPGGMVDPGEKISATLKREFGEEALNSLQ KTSAEKREIEEKLHKLFSQDHLVIYKGYVDDPRNTDNAWMETEAVNYHDETGEIMDNLML EAGDDAGKVKWVDINDKLKLYASHSQFIKLVAEKRDAHWSEDSEADCHAL >1053 bp ATGGCGGGACGCCTCCTGGGAAAGGCTTTAGCCGCGGTGTCTCTCTCTCTGGCCTTGGCC TCTGTGACTATCAGGTCCTCGCGCTGCCGCGGCATCCAGGCGTTCAGAAACTCGTTTTCA TCTTCTTGGTTTCATCTTAATACCAACGTCATGTCTGGTTCTAATGGTTCCAAAGAAAAT TCTCACAATAAGGCTCGGACGTCTCCTTACCCAGGTTCAAAAGTTGAACGAAGCCAGGTT CCTAATGAGAAAGTGGGCTGGCTTGTTGAGTGGCAAGACTATAAGCCTGTGGAATACACT GCAGTCTCTGTCTTGGCTGGACCCAGGTGGGCAGATCCTCAGATCAGTGAAAGTAATTTT TCTCCCAAGTTTAACGAAAAGGATGGGCATGTTGAGAGAAAGAGCAAGAATGGCCTGTAT GAGATTGAAAATGGAAGACCGAGAAATCCTGCAGGACGGACTGGACTGGTGGGCCGGGGG CTTTTGGGGCGATGGGGCCCAAATCACGCTGCAGATCCCATTATAACCAGATGGAAAAGG GATAGCAGTGGAAATAAAATCATGCATCCTGTTTCTGGGAAGCATATCTTACAATTTGTT GCAATAAAAAGGAAAGACTGTGGAGAATGGGCAATCCCAGGGGGGATGGTGGATCCAGGA GAGAAGATTAGTGCCACACTGAAAAGAGAATTTGGTGAGGAAGCTCTCAACTCCTTACAG AAAACCAGTGCTGAGAAGAGAGAAATAGAGGAAAAGTTGCACAAACTCTTCAGCCAAGAC CACCTAGTGATATATAAGGGATATGTTGATGATCCTCGAAACACTGATAATGCATGGATG GAGACAGAAGCTGTGAACTACCATGACGAAACAGGTGAGATAATGGATAATCTTATGCTA GAAGCTGGAGATGATGCTGGAAAAGTGAAATGGGTGGACATCAATGATAAACTGAAGCTT TATGCCAGTCACTCTCAATTCATCAAACTTGTGGCTGAGAAACGAGATGCACACTGGAGC GAGGACTCTGAAGCTGACTGCCATGCGTTGTAG PF00293 NUDIX "
drug:[(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID	" experimental This compound belongs to the sesquiterpenes. These are terpenes with three consecutive isoprene units. Sesquiterpenes Organic Compounds Lipids Prenol Lipids Sesquiterpenes Organic Phosphonic Acids Polyamines Enolates Carboxylic Acid Amides phosphonic acid derivative phosphonic acid carboxamide group carboxylic acid derivative polyamine enolate amine organonitrogen compound logP 2.79 ALOGPS logS -4.9 ALOGPS Water Solubility 4.40e-03 g/l ALOGPS logP 2.61 ChemAxon IUPAC Name [({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}carbamoyl)methyl]phosphonic acid ChemAxon Traditional IUPAC Name ({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}carbamoyl)methylphosphonic acid ChemAxon Molecular Weight 359.3976 ChemAxon Monoisotopic Weight 359.186159587 ChemAxon SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CONC(=O)CP(O)(O)=O ChemAxon Molecular Formula C17H30NO5P ChemAxon InChI InChI=1S/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+ ChemAxon InChIKey InChIKey=JAOBYUCYSAOLHS-XGGJEREUSA-N ChemAxon Polar Surface Area (PSA) 95.86 ChemAxon Refractivity 98.43 ChemAxon Polarizability 39.39 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.66 ChemAxon pKa (strongest basic) -4.6 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 445015 PubChem Substance 99444242 ChemSpider 392777 PDB FII BE0004071 GTPase KRas Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown GTPase KRas Involved in GTP binding Ras proteins bind GDP/GTP and possess intrinsic GTPase activity KRAS 12p12.1 Cell membrane None 6.76 21655.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:6407 GeneCards KRAS GenBank Gene Database M54968 GenBank Protein Database 186764 UniProtKB P01116 UniProt Accession RASK_HUMAN c-K-ras c-Ki-ras GTPase KRas, N-terminally processed K-Ras 2 Ki-Ras >GTPase KRas MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGC VKIKKCIIM >567 bp ATGACTGAATATAAACTTGTGGTAGTTGGAGCTTGTGGCGTAGGCAAGAGTGCCTTGACG ATACAGCTAATTCAGAATCATTTTGTGGACGAATATGATCCAACAATAGAGGATTCCTAC AGGAAGCAAGTAGTAATTGATGGAGAAACCTGTCTCTTGGATATTCTCGACACAGCAGGT CAAGAGGAGTACAGTGCAATGAGGGACCAGTACATGAGGACTGGGGAGGGCTTTCTTTGT GTATTTGCCATAAATAATACTAAATCATTTGAAGATATTCACCATTATAGAGAACAAATT AAAAGAGTTAAGGACTCTGAAGATGTACCTATGGTCCTAGTAGGAAATAAATGTGATTTG CCTTCTAGAACAGTAGACACAAAACAGGCTCAGGACTTAGCAAGAAGTTATGGAATTCCT TTTATTGAAACATCAGCAAAGACAAGACAGGGTGTTGATGATGCCTTCTATACATTAGTT CGAGAAATTCGAAAACATAAAGAAAAGATGAGCAAAGATGGTAAAAAGAAGAAAAAGAAG TCAAAGACAAAGTGTGTAATTATGTAA PF00071 Ras function nucleotide binding function purine nucleotide binding function guanyl nucleotide binding function GTP binding function binding process cellular process process cell communication process signal transduction process intracellular signaling cascade process small GTPase mediated signal transduction BE0002373 Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Involved in protein prenyltransferase activity Catalyzes the transfer of a farnesyl or geranyl-geranyl moiety from farnesyl or geranyl-geranyl pyrophosphate to a cysteine at the fourth position from the C-terminus of several proteins having the C-terminal sequence Cys-aliphatic-aliphatic-X. The alpha subunit is thought to participate in a stable complex with the substrate. The beta subunit binds the peptide substrate FNTA 8p11 None 4.72 44409.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3782 GenAtlas FNTA GeneCards FNTA GenBank Gene Database L10413 UniProtKB P49354 UniProt Accession FNTA_HUMAN CAAX farnesyltransferase alpha subunit EC 2.5.1.58 EC 2.5.1.59 FTase-alpha GGTase-I-alpha Ras proteins prenyltransferase alpha Type I protein geranyl-geranyltransferase alpha subunit >Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDS PSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLT RDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLR DPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQR YFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLL DLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIG RSLQSKHSTENDSPTNVQQ >1140 bp ATGGCGGCCACCGAGGGGGTCGGGGAGGCTGCGCAAGGGGGCGAGCCCGGGCAGCCGGCG CAACCCCCGCCCCAGCCGCACCCACCGCCGCCCCAGCAGCAGCACAAGGAAGAGATGGCG GCCGAGGCTGGGGAAGCCGTGGCGTCCCCCATGGACGACGGGTTTGTGAGCCTGGACTCG CCCTCCTATGTCCTGTACAGGGACAGAGCAGAATGGGCTGATATAGATCCGGTGCCGCAG AATGATGGCCCCAATCCCGTGGTCCAGATCATTTATAGTGACAAATTTAGAGATGTTTAT GATTACTTCCGAGCTGTCCTGCAGCGTGATGAAAGAAGTGAACGAGCTTTTAAGCTAACC CGGGATGCTATTGAGTTAAATGCAGCCAATTATACAGTGTGGCATTTCCGGAGAGTTCTT TTGAAGTCACTTCAGAAGGATCTACATGAGGAAATGAACTACATCACTGCAATAATTGAG GAGCAGCCCAAAAACTATCAAGTTTGGCATCATAGGCGAGTATTAGTGGAATGGCTAAGA GATCCATCTCAGGAGCTTGAATTTATTGCTGATATTCTTAATCAGGATGCAAAGAATTAT CATGCCTGGCAGCATCGACAATGGGTTATTCAGGAATTTAAACTTTGGGATAATGAGCTG CAGTATGTGGACCAACTTCTGAAAGAGGATGTGAGAAATAACTCTGTCTGGAACCAAAGA TACTTCGTTATTTCTAACACCACTGGCTACAATGATCGTGCTGTATTGGAGAGAGAAGTC CAATACACTCTGGAAATGATTAAACTAGTACCACATAATGAAAGTGCATGGAACTATTTG AAAGGGATTTTGCAGGATCGTGGTCTTTCCAAATATCCTAATCTGTTAAATCAATTACTT GATTTACAACCAAGTCATAGTTCCCCCTACCTAATTGCCTTTCTTGTGGATATCTATGAA GACATGCTAGAAAATCAGTGTGACAATAAGGAAGACATTCTTAATAAAGCATTAGAGTTA TGTGAAATCCTAGCTAAAGAAAAGGACACTATAAGAAAGGAATATTGGAGATACATTGGA AGATCCCTTCAAAGCAAACACAGCACAGAAAATGACTCACCAACAAATGTACAGCAATAA PF01239 PPTA function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function prenyltransferase activity function protein prenyltransferase activity function catalytic activity process biopolymer modification process protein modification process protein amino acid lipidation process physiological process process protein prenylation process metabolism process protein amino acid prenylation process macromolecule metabolism process biopolymer metabolism BE0002372 Protein farnesyltransferase subunit beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Protein farnesyltransferase subunit beta Involved in catalytic activity Catalyzes the transfer of a farnesyl moiety from farnesyl pyrophosphate to a cysteine at the fourth position from the C-terminus of several proteins. The beta subunit is responsible for peptide-binding FNTB 14q23-q24 None 5.67 48774.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3785 GenAtlas FNTB GeneCards FNTB GenBank Gene Database L00635 UniProtKB P49356 UniProt Accession FNTB_HUMAN CAAX farnesyltransferase subunit beta EC 2.5.1.58 FTase-beta RAS proteins prenyltransferase beta >Protein farnesyltransferase subunit beta MASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFS SYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQ IVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQY LYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIG GVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCY SFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDF YHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPV PGFEELKDETSAEPATD >1314 bp ATGGCTTCTCCGAGTTCTTTCACCTACTATTGCCCTCCATCTTCCTCCCCCGTCTGGTCA GAGCCGCTGTACAGTCTGAGGCCCGAGCACGCGCGAGAGCGGTTGCAGGACGACTCGGTG GAAACAGTCACGTCCATAGAACAGGCAAAAGTAGAAGAAAAGATCCAAGAGGTCTTCAGT TCTTACAAGTTCAACCACCTTGTACCAAGGCTTGTTTTGCAGAGGGAGAAGCACTTCCAT TATCTGAAAAGAGGCCTTCGACAACTGACAGATGCCTATGAGTGTCTGGATGCCAGCCGC CCATGGCTCTGCTATTGGATCCTGCACAGCTTGGAACTGCTAGATGAACCCATCCCCCAG ATAGTGGCTACAGATGTGTGTCAGTTCCTGGAGCTGTGTCAGAGCCCAGAAGGTGGCTTT GGAGGAGGACCCGGTCAGTATCCACACCTTGCACCCACATATGCAGCAGTCAATGCATTG TGCATCATTGGCACCGAGGAGGCCTATGACATCATTAACAGAGAGAAGCTTCTTCAGTAT TTGTACTCCCTGAAGCAACCTGACGGCTCCTTTCTCATGCATGTCGGAGGTGAGGTGGAT GTGAGAAGCGCATACTGTGCTGCCTCCGTAGCCTCGCTGACCAACATCATCACTCCAGAC CTCTTTGAGGGCACTGCTGAATGGATAGCAAGGTGTCAGAACTGGGAAGGTGGCATTGGC GGGGTACCAGGGATGGAAGCCCATGGTGGCTATACCTTCTGTGGCCTGGCCGCGCTGGTA ATCCTCAAGAGGGAACGTTCCTTGAACTTGAAGAGCTTATTACAATGGGTGACAAGCCGG CAGATGCGATTTGAAGGAGGATTTCAGGGCCGCTGCAACAAGCTGGTGGATGGCTGCTAC TCCTTCTGGCAGGCGGGGCTCCTGCCCCTGCTCCACCGCGCACTGCACGCCCAAGGTGAC CCTGCCCTTAGCATGAGCCACTGGATGTTCCATCAGCAGGCCCTGCAGGAGTACATCCTG ATGTGCTGCCAGTGCCCTGCGGGGGGGCTTCTGGATAAACCTGGCAAGTCGCGTGATTTC TACCACACCTGCTACTGCCTGAGCGGCCTGTCCATAGCCCAGCACTTCGGCAGCGGAGCC ATGTTGCATGATGTGGTCCTGGGTGTGCCCGAAAACGCTCTGCAGCCCACTCACCCAGTG TACAACATTGGACCAGACAAGGTGATCCAGGCCACTACATACTTTCTACAGAAGCCAGTC CCAGGTTTTGAGGAGCTTAAGGATGAGACATCGGCAGAGCCTGCAACCGACTAG PF00432 Prenyltrans function catalytic activity "
drug:[(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL	" experimental This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Isoquinolines and Derivatives Organic Compounds Heterocyclic Compounds Isoquinolines and Derivatives Nitrobenzenes Nitro Compounds 1,2-Aminoalcohols Nitronic Acids Organic Oxoazanium Compounds Polyamines Dialkylamines Primary Alcohols benzene nitronic acid nitro compound 1,2-aminoalcohol secondary aliphatic amine organic oxoazanium polyamine primary alcohol secondary amine amine alcohol organonitrogen compound logP 0.43 ALOGPS logS -2 ALOGPS Water Solubility 1.97e+00 g/l ALOGPS logP 0.88 ChemAxon IUPAC Name [(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol ChemAxon Traditional IUPAC Name [(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol ChemAxon Molecular Weight 208.2139 ChemAxon Monoisotopic Weight 208.08479226 ChemAxon SMILES [H][C@]1(CO)CC2=CC=C(C=C2CN1)[N+]([O-])=O ChemAxon Molecular Formula C10H12N2O3 ChemAxon InChI InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1 ChemAxon InChIKey InChIKey=RNUCRXHRBPLYTA-SECBINFHSA-N ChemAxon Polar Surface Area (PSA) 78.08 ChemAxon Refractivity 55.9 ChemAxon Polarizability 20.68 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 15.11 ChemAxon pKa (strongest basic) 8.38 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10822243 PubChem Substance 99444377 ChemSpider 8997544 PDB HNT BE0000865 Phenylethanolamine N-methyltransferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phenylethanolamine N-methyltransferase Involved in methyltransferase activity Converts noradrenaline to adrenaline PNMT 17q21-q22 None 5.96 30855.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9160 GenAtlas PNMT GeneCards PNMT GenBank Gene Database J03727 GenBank Protein Database 190142 UniProtKB P11086 UniProt Accession PNMT_HUMAN EC 2.1.1.28 Noradrenaline N-methyltransferase PNMTase >Phenylethanolamine N-methyltransferase MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRC LAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGA FNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVS AFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVR EALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL >849 bp ATGAGCGGCGCAGACCGTAGCCCCAATGCGGGCGCAGCCCCTGACTCGGCCCCGGGCCAG GCGGCGGTGGCTTCGGCCTACCAGCGCTTCGAGCCGCGCGCCTACCTCCGCAACAACTAC GCGCCCCCTCGCGGGGACCTGTGCAACCCGAACGGCGTCGGGCCGTGGAAGCTGCGCTGC TTGGCGCAGACCTTCGCCACCGGTGAAGTGTCCGGACGCACCCTCATCGACATTGGTTCA GGCCCCACCGTGTACCAGCTGCTCAGTGCCTGCAGCCACTTTGAGGACATCACCATGACA GATTTCCTGGAGGTCAACCGCCAGGAGCTGGGGCGCTGGCTGCAGGAGGAGCCGGGGGCC TTCAACTGGAGCATGTACAGCCAACATGCCTGCCTCATTGAGGGCAAGGGGGAATGCTGG CAGGATAAGGAGCGCCAGCTGCGAGCCAGGGTGAAACGGGTCCTGCCCATCGACGTGCAC CAGCCCCAGCCCCTGGGTGCTGGGAGCCCAGCTCCCCTGCCTGCTGACGCCCTGGTCTCT GCCTTCTGCTTGGAGGCTGTGAGCCCAGATCTTGCCAGCTTTCAGCGGGCCCTGGACCAC ATCACCACGCTGCTGAGGCCTGGGGGGCACCTCCTCCTCATCGGGGCCCTGGAGGAGTCG TGGTACCTGGCTGGGGAGGCCAGGCTGACGGTGGTGCCAGTGTCTGAGGAGGAGGTGAGG GAGGCCCTGGTGCGTAGTGGCTACAAGGTCCGGGACCTCCGCACCTATATCATGCCTGCC CACCTTCAGACAGGCGTAGATGATGTCAAGGGCGTCTTCTTCGCCTGGGCTCAGAAGGTT GGGCTGTGA PF01234 NNMT_PNMT_TEMT function transferase activity, transferring one-carbon groups function methyltransferase activity function catalytic activity function transferase activity "
drug:[(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID	" experimental This compound belongs to the secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Secondary Alcohols Organic Compounds Organooxygen Compounds Alcohols and Polyols Secondary Alcohols Ketones Polyamines Enolates Aldehydes enolate polyamine carbonyl group aldehyde logP -0.34 ALOGPS logS -0.68 ALOGPS Water Solubility 4.05e+01 g/l ALOGPS logP -0.13 ChemAxon IUPAC Name [(3R,4S)-4-hydroxy-3-methyl-2-oxohexyl]phosphinic acid ChemAxon Traditional IUPAC Name (3R,4S)-4-hydroxy-3-methyl-2-oxohexylphosphinic acid ChemAxon Molecular Weight 194.1654 ChemAxon Monoisotopic Weight 194.07079548 ChemAxon SMILES [H][C@](C)(C(=O)C[P@]([H])(O)=O)[C@@]([H])(O)CC ChemAxon Molecular Formula C7H15O4P ChemAxon InChI InChI=1S/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1 ChemAxon InChIKey InChIKey=UXHVQAJQXZWLAW-RITPCOANSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 45.26 ChemAxon Polarizability 18.54 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.09 ChemAxon pKa (strongest basic) -2.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937150 PubChem Substance 99444902 PDB PSK BE0004058 Type I polyketide synthase PikAIV Streptomyces venezuelae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Type I polyketide synthase PikAIV Secondary metabolites biosynthesis, transport and catabolism pikAIV Cytoplasmic None 4.68 141912.8 Streptomyces venezuelae GeneCards pikAIV GenBank Gene Database AF079138 GenBank Protein Database 3800832 UniProtKB Q9ZGI2 UniProt Accession Q9ZGI2_STRVZ >Type I polyketide synthase PikAIV MTSSNEQLVDALRASLKENEELRKESRRRADRRQEPMAIVGMSCRFAGGIRSPEDLWDAV AAGKDLVSEVPEERGWDIDSLYDPVPGRKGTTYVRNAAFLDDAAGFDAAFFGISPREALA MDPQQRQLLEASWEVFERAGIDPASVRGTDVGVYVGCGYQDYAPDIRVAPEGTGGYVVTG NSSAVASGRIAYSLGLEGPAVTVDTACSSSLVALHLALKGLRNGDCSTALVGGVAVLATP GAFIEFSSQQAMAADGRTKGFASAADGLAWGEGVAVLLLERLSDARRKGHRVLAVVRGSA INQDGASNGLTAPHGPSQQHLIRQALADARLTSSDVDVVEGHGTGTRLGDPIEAQALLAT YGQGRAPGQPLRLGTLKSNIGHTQAASGVAGVIKMVQALRHGVLPKTLHVDEPTDQVDWS AGSVELLTEAVDWPERPGRLRRAGVSAFGVGGTNAHVVLEEAPAVEESPAVEPPAGGGVV PWPVSAKTSAALDAQIGQLAAYAEDRTDVDPAVAARALVDSRTAMEHRAVAVGDSREALR DALRMPEGLVRGTVTDPGRVAFVFPGQGTQWAGMGAELLDSSPEFAAAMAECETALSPYV DWSLEAVVRQAPSAPTLDRVDVVQPVTFAVMVSLAKVWQHHGITPEAVIGHSQGEIAAAY VAGALTLDDAARVVTLRSKSIAAHLAGKGGMISLALSEEATRQRIENLHGLSIAAVNGPT ATVVSGDPTQIQELAQACEADGIRARIIPVDYASHSAHVETIENELADVLAGLSPQTPQV PFFSTLEGTWITEPALDGGYWYRNLRHRVGFAPAVETLATDEGFTHFIEVSAHPVLTMTL PDKVTGLATLRREDGGQHRLTTSLAEAWANGLALDWASLLPATGALSPAVPDLPTYAFQH RSYWISPAGPGEAPAHTASGREAVAETGLAWGPGAEDLDEEGRRSAVLAMVMRQAASVLR CDSPEEVPVDRPLREIGFDSLTAVDFRNRVNRLTGLQLPPTVVFQHPTPVALAERISDEL AERNWAVAEPSDHEQAEEEKAAAPAGARSGADTGAGAGMFRALFRQAVEDDRYGEFLDVL AEASAFRPQFASPEACSERLDPVLLAGGPTDRAEGRAVLVGCTGTAANGGPHEFLRLSTS FQEERDFLAVPLPGYGTGTGTGTALLPADLDTALDAQARAILRAAGDAPVVLLGHSGGAL LAHELAFRLERAHGAPPAGIVLVDPYPPGHQEPIEVWSRQLGEGLFAGELEPMSDARLLA MGRYARFLAGPRPGRSSAPVLLVRASEPLGDWQEERGDWRAHWDLPHTVADVPGDHFTMM RDHAPAVAEAVLSWLDAIEGIEGAGK >969 bp ATGGCATTTTCCCCGCAGGGCGGCCGACACGAGCTCGGTCAGAACTTCCTCGTCGACCGG TCAGTGATCGACGAGATCGACGGCCTGGTGGCCAGGACCAAGGGTCCGATACTGGAGATC GGTCCGGGTGACGGCGCCCTGACCCTGCCGCTGAGCAGGCACGGCAGGCCGATCACCGCC GTCGAGCTCGACGGCCGGCGCGCGCAGCGCCTCGGTGCCCGCACCCCCGGTCATGTGACC GTGGTGCACCACGACTTCCTGCAGTACCCGCTGCCGCGCAACCCGCATGTGGTCGTCGGC AACGTCCCCTTCCATCTGACGACGGCGATCATGCGGCGGCTGCTCGACGCCCAGCACTGG CACACCGCCGTCCTCCTCGTCCAGTGGGAGGTCGCCCGGCGCCGGGCCGGCGTCGGCGGG TCGACGCTGCTGACGGCCGGCTGGGCGCCCTGGTACGAGTTCGACCTGCACTCCCGGGTC CCCGCGCGGGCCTTCCGTCCGATGCCGGGCGTGGACGGAGGAGTACTGGCCATCCGGCGG CGGTCCGCGCCGCTCGTGGGCCAGGTGAAGACGTACCAGGACTTCGTACGCCAGGTGTTC ACCGGCAAGGGGAACGGGCTGAAGGAGATCCTGCGGCGGACCGGGCGGATCTCGCAGCGG GACCTGGCGACCTGGCTGCGGAGGAACGAGATCTCGCCGCACGCGCTGCCCAAGGACCTG AAGCCCGGGCAGTGGGCGTCGCTGTGGGAGCTGACCGGCGGCACGGCCGACGGATCCTTC GACGGTACGGCGGGCGGTGGCGCGGCCGGATCGCACGGGGCGGCTCGGGTCGGGGCCGGT CACCCGGGCGGCCGGGTGTCCGCGAGCCGGCGGGGCGTGCCGCAGGCGCGGCGCGGCCGG GGGCATGCGGTACGGAGCTCCACGGGGACCGAGCCGAGGTGGGGCAGGGGGCGGGCGGAG AGCGCGTGA PF00550 PP-binding PF00109 ketoacyl-synt PF02801 Ketoacyl-synt_C PF00698 Acyl_transf_1 PF00975 Thioesterase function cofactor binding function transferase activity function hydrolase activity, acting on ester bonds function binding function catalytic activity function hydrolase activity process biosynthesis process organic acid metabolism process carboxylic acid metabolism process physiological process process fatty acid metabolism process fatty acid biosynthesis process metabolism process cellular metabolism "
drug:[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID	" experimental This compound belongs to the secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Secondary Alcohols Organic Compounds Organooxygen Compounds Alcohols and Polyols Secondary Alcohols Ketones Primary Alcohols Polyamines Enolates Aldehydes enolate primary alcohol polyamine carbonyl group aldehyde logP -0.21 ALOGPS logS -1.8 ALOGPS Water Solubility 4.31e+00 g/l ALOGPS logP 0.017 ChemAxon IUPAC Name [(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphinic acid ChemAxon Traditional IUPAC Name (3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctylphosphinic acid ChemAxon Molecular Weight 266.2711 ChemAxon Monoisotopic Weight 266.128310358 ChemAxon SMILES [H][C@](C)(CO)C[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)C[P@@]([H])(O)=O ChemAxon Molecular Formula C11H23O5P ChemAxon InChI InChI=1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1 ChemAxon InChIKey InChIKey=OMENZZONRIXNPG-HJGDQZAQSA-N ChemAxon Polar Surface Area (PSA) 94.83 ChemAxon Refractivity 65.33 ChemAxon Polarizability 26.85 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.09 ChemAxon pKa (strongest basic) -1.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PDB YML BE0004058 Type I polyketide synthase PikAIV Streptomyces venezuelae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Type I polyketide synthase PikAIV Secondary metabolites biosynthesis, transport and catabolism pikAIV Cytoplasmic None 4.68 141912.8 Streptomyces venezuelae GeneCards pikAIV GenBank Gene Database AF079138 GenBank Protein Database 3800832 UniProtKB Q9ZGI2 UniProt Accession Q9ZGI2_STRVZ >Type I polyketide synthase PikAIV MTSSNEQLVDALRASLKENEELRKESRRRADRRQEPMAIVGMSCRFAGGIRSPEDLWDAV AAGKDLVSEVPEERGWDIDSLYDPVPGRKGTTYVRNAAFLDDAAGFDAAFFGISPREALA MDPQQRQLLEASWEVFERAGIDPASVRGTDVGVYVGCGYQDYAPDIRVAPEGTGGYVVTG NSSAVASGRIAYSLGLEGPAVTVDTACSSSLVALHLALKGLRNGDCSTALVGGVAVLATP GAFIEFSSQQAMAADGRTKGFASAADGLAWGEGVAVLLLERLSDARRKGHRVLAVVRGSA INQDGASNGLTAPHGPSQQHLIRQALADARLTSSDVDVVEGHGTGTRLGDPIEAQALLAT YGQGRAPGQPLRLGTLKSNIGHTQAASGVAGVIKMVQALRHGVLPKTLHVDEPTDQVDWS AGSVELLTEAVDWPERPGRLRRAGVSAFGVGGTNAHVVLEEAPAVEESPAVEPPAGGGVV PWPVSAKTSAALDAQIGQLAAYAEDRTDVDPAVAARALVDSRTAMEHRAVAVGDSREALR DALRMPEGLVRGTVTDPGRVAFVFPGQGTQWAGMGAELLDSSPEFAAAMAECETALSPYV DWSLEAVVRQAPSAPTLDRVDVVQPVTFAVMVSLAKVWQHHGITPEAVIGHSQGEIAAAY VAGALTLDDAARVVTLRSKSIAAHLAGKGGMISLALSEEATRQRIENLHGLSIAAVNGPT ATVVSGDPTQIQELAQACEADGIRARIIPVDYASHSAHVETIENELADVLAGLSPQTPQV PFFSTLEGTWITEPALDGGYWYRNLRHRVGFAPAVETLATDEGFTHFIEVSAHPVLTMTL PDKVTGLATLRREDGGQHRLTTSLAEAWANGLALDWASLLPATGALSPAVPDLPTYAFQH RSYWISPAGPGEAPAHTASGREAVAETGLAWGPGAEDLDEEGRRSAVLAMVMRQAASVLR CDSPEEVPVDRPLREIGFDSLTAVDFRNRVNRLTGLQLPPTVVFQHPTPVALAERISDEL AERNWAVAEPSDHEQAEEEKAAAPAGARSGADTGAGAGMFRALFRQAVEDDRYGEFLDVL AEASAFRPQFASPEACSERLDPVLLAGGPTDRAEGRAVLVGCTGTAANGGPHEFLRLSTS FQEERDFLAVPLPGYGTGTGTGTALLPADLDTALDAQARAILRAAGDAPVVLLGHSGGAL LAHELAFRLERAHGAPPAGIVLVDPYPPGHQEPIEVWSRQLGEGLFAGELEPMSDARLLA MGRYARFLAGPRPGRSSAPVLLVRASEPLGDWQEERGDWRAHWDLPHTVADVPGDHFTMM RDHAPAVAEAVLSWLDAIEGIEGAGK >969 bp ATGGCATTTTCCCCGCAGGGCGGCCGACACGAGCTCGGTCAGAACTTCCTCGTCGACCGG TCAGTGATCGACGAGATCGACGGCCTGGTGGCCAGGACCAAGGGTCCGATACTGGAGATC GGTCCGGGTGACGGCGCCCTGACCCTGCCGCTGAGCAGGCACGGCAGGCCGATCACCGCC GTCGAGCTCGACGGCCGGCGCGCGCAGCGCCTCGGTGCCCGCACCCCCGGTCATGTGACC GTGGTGCACCACGACTTCCTGCAGTACCCGCTGCCGCGCAACCCGCATGTGGTCGTCGGC AACGTCCCCTTCCATCTGACGACGGCGATCATGCGGCGGCTGCTCGACGCCCAGCACTGG CACACCGCCGTCCTCCTCGTCCAGTGGGAGGTCGCCCGGCGCCGGGCCGGCGTCGGCGGG TCGACGCTGCTGACGGCCGGCTGGGCGCCCTGGTACGAGTTCGACCTGCACTCCCGGGTC CCCGCGCGGGCCTTCCGTCCGATGCCGGGCGTGGACGGAGGAGTACTGGCCATCCGGCGG CGGTCCGCGCCGCTCGTGGGCCAGGTGAAGACGTACCAGGACTTCGTACGCCAGGTGTTC ACCGGCAAGGGGAACGGGCTGAAGGAGATCCTGCGGCGGACCGGGCGGATCTCGCAGCGG GACCTGGCGACCTGGCTGCGGAGGAACGAGATCTCGCCGCACGCGCTGCCCAAGGACCTG AAGCCCGGGCAGTGGGCGTCGCTGTGGGAGCTGACCGGCGGCACGGCCGACGGATCCTTC GACGGTACGGCGGGCGGTGGCGCGGCCGGATCGCACGGGGCGGCTCGGGTCGGGGCCGGT CACCCGGGCGGCCGGGTGTCCGCGAGCCGGCGGGGCGTGCCGCAGGCGCGGCGCGGCCGG GGGCATGCGGTACGGAGCTCCACGGGGACCGAGCCGAGGTGGGGCAGGGGGCGGGCGGAG AGCGCGTGA PF00550 PP-binding PF00109 ketoacyl-synt PF02801 Ketoacyl-synt_C PF00698 Acyl_transf_1 PF00975 Thioesterase function cofactor binding function transferase activity function hydrolase activity, acting on ester bonds function binding function catalytic activity function hydrolase activity process biosynthesis process organic acid metabolism process carboxylic acid metabolism process physiological process process fatty acid metabolism process fatty acid biosynthesis process metabolism process cellular metabolism "
drug:[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid	" experimental This compound belongs to the naphthopyranones. These are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthopyranones Organic Compounds Heterocyclic Compounds Naphthopyrans Naphthopyranones Naphthalenes Pyranones and Derivatives Phenols and Derivatives Ketones Polyols Polyamines Enols Enolates Carboxylic Acids acene naphthalene phenol derivative pyranone pyran benzene ketone polyol carboxylic acid enol polyamine enolate carboxylic acid derivative carbonyl group logP 2.01 ALOGPS logS -3.3 ALOGPS Water Solubility 1.30e-01 g/l ALOGPS logP 1.94 ChemAxon IUPAC Name 2-[(3S)-9-hydroxy-1-methyl-10-oxo-3H,4H,10H-naphtho[2,3-c]pyran-3-yl]acetic acid ChemAxon Traditional IUPAC Name [(3S)-9-hydroxy-1-methyl-10-oxo-3H,4H-naphtho[2,3-c]pyran-3-yl]acetic acid ChemAxon Molecular Weight 286.2794 ChemAxon Monoisotopic Weight 286.084123558 ChemAxon SMILES [H][C@@]1(CC(O)=O)CC2=CC3=C(C(O)=CC=C3)C(=O)C2=C(C)O1 ChemAxon Molecular Formula C16H14O5 ChemAxon InChI InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1 ChemAxon InChIKey InChIKey=HHXSOTFPYPQSBU-NSHDSACASA-N ChemAxon Polar Surface Area (PSA) 83.83 ChemAxon Refractivity 77.35 ChemAxon Polarizability 29.21 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.73 ChemAxon pKa (strongest basic) -4.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 443833 PubChem Substance 99445012 PDB SDN BE0004336 ActII protein Streptomyces coelicolor # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown ActII protein Transcription actII Cytoplasmic None 4.94 28267.9 Streptomyces coelicolor GeneCards actII GenBank Gene Database M64683 GenBank Protein Database 455360 UniProtKB Q53901 UniProt Accession Q53901_STRCH SubName: ActII protein >Putative transcriptional regulatory protein MSRSEEGRPMPEEIPVPPWRRPKKAPPRMPLTQDRIVVTALGILDAEGLDALSMRRLAQE LKTGHASLYAHVGNRDELLDLVFDIVLTEVEVPEPEPGRWAEQVKEMCRSLRRMFLAHRD LARIAIDRVPLGPNGMVGMERTMNLLRSGGLHDELAAYGGDLLSTFVTAEALEQSSRNPG TEQGREQAGVFADQLHGYLKSLPATSFPNLVHLAGPITSLDSDRRFELGLEIIIAGLLAG AGEAADDQVRTAGSPPAES >1737 bp ATGAGTTCCGTTGAAGCCGACGAGCCGGACAGGGCCACGGCCCCGCCGTCGGCGTTACTG CCCGAGGACGGCCCCGGACCGGACGGAACCGCGGCCGGACCCCCGCCCTACGCGCGCCGT TGGGCCGCGCTGGGAGTCATCCTCGGCGCCGAGATCATGGACCTGCTCGACGGCACGGTC ATGAACGTGGCCGCGCCCGCCGTCCGCGCGGACCTGGGCGGCAGCCTCAGCGTCATCCAG TGGATCACCGTCGGGTACACGCTCGCGTTCGCCGTCCTGCTCGTGGTGGGCGGCCGGCTG GGCGACATCTACGGCCGCAAGCGCATGTTCGTCGTCGGCGCCGTCGGCTTCACCGCGGCC TCCGTGCTGTGCTCGGTGGCGGCCGGTCCCGAGATGCTCACCGCGGCACGCTTCCTTCAG GGCGGGCTCGGCGCGCTGATGATTCCGCAAGGGCTCGGTCTCATCAAGCAAATGTTCCCG CCCAAGGAGACGGCGGCGGCGTTCGGCGCGTTCGGACCCGCCATCGGGCTGGGCGCCGTG CTCGGCCCGATCGTCGCCGGGTTCCTGGTCGACGCCGACCTGTTCGGCACGGGCTGGCGG TCCGTCTTCCTGATCAATCTGCCGATCGGCGTGGCCGTGATCGTCGGCGCGGTCCTGCTG CTGCCCGAGGGCAAGGCGCCCGTGCGGCCGAAGTTCGACGTCGTCGGCATGGCGCTGGTG ACGTCCGGGCTCACCCTGCTCATCTTCCCGCTCGTCCAGGGGCGCGAACGCGGCTGGCCC GCCTGGGCGTTCGTGCTGATGCTGGCCGGAGCGGCCGTGCTCGTCGGCTTCGTCGCCCAC GAACTGCGGCAGGAGAGGCGCGGCGGCGCCACGCTCATCGAGCTCAGCCTGCTGCGCAGG TCCCGCTACGCCGCGGGACTGGCGGTGGCACTGGTGTTCTTCACCGGCGTCTCCGGAATG TCGCTGCTGCTCGCCCTGCACCTGCAGATCGGCCTGGGCTTCAGCCCCACCAGGGCCGCG CTGACCATGACGCCCTGGTCGGTGTTCCTCGTCGTCGGCGCGATCCTGACCGGGGCGGTG CTGGGATCGAAGTTCGGCCGCAAGGCCCTGCACGGCGGGCTCGTGGTGCTGGCGCTGGGC GTGCTGATCATGCTGTTGACGATCGGCGACCAGGCCGGCGGGCTGACCAGCTGGGAGCTC GTCCCCGGTATCGCCGTTGCCGGGCTCGGCATGGGCATCATGATCGGACTGCTCTTCGAC ATCGCCCTGGCCGACGTCGACAAGCAGGAGGCCGGTACCGCCTCCGGCGTCCTCACCGCG GTCCAGCAGCTCGGCTTCACCGTGGGCGTCGCGGTGCTCGGGACCCTGTTCTTCGGGCTG CTCGGCTCACAGGCCACGGCGAGCGTCGACGACGGCGCGAGCCGGGCCCGCACCGAACTC GCCGCCGCCGGGGCGAGCACGACCGAGCAGGACCGGCTCCTGGCCGACCTGCGGGTGTGC CTGCGGGAATCGGCGAGTCAGCAGGACTCCGAACGGACGCCGGACAGCTGCCGAAACCTC CAGCAGGCCCGGCCGGCGGTGGCCGAGGCCACGGCGCGGGCCTGGCGGACGGCCCACACC GAGAACTTCAGCACCGCGATGGTCCGCACGCTCTGGGTGGTGATCGCACTGCTGGCGGTC TCCTTCGCGCTGGCCTTCCGGCTGCCGCCCAAGCCGCGTGAGGAAGAGGGCTTCTGA PF00440 TetR_N PF02909 TetR_C function binding function transcription regulator activity function nucleic acid binding function transcriptional repressor activity function transcription factor activity function specific transcriptional repressor activity function DNA binding process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process negative regulation of transcription process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism "
drug:[(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Organic Phosphonic Acids Polyamines Organofluorides Alkyl Fluorides phosphonic acid phosphonic acid derivative polyamine organofluoride organohalogen alkyl halide alkyl fluoride logP 2.73 ALOGPS logS -3.8 ALOGPS Water Solubility 7.69e-02 g/l ALOGPS logP 3.97 ChemAxon IUPAC Name {[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethyl}phosphonic acid ChemAxon Traditional IUPAC Name [4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethylphosphonic acid ChemAxon Molecular Weight 470.2889 ChemAxon Monoisotopic Weight 470.067124216 ChemAxon SMILES OP(O)(=O)C(F)(F)C1=CC=C(CCCCC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)C=C1 ChemAxon Molecular Formula C18H20F4O6P2 ChemAxon InChI InChI=1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28) ChemAxon InChIKey InChIKey=SRHSAABKYJDBDV-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 115.06 ChemAxon Refractivity 103.04 ChemAxon Polarizability 40.06 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 0.19 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 446665 PubChem Substance 46504784 ChemSpider 393960 PDB FEP BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function protein tyrosine phosphatase activity function hydrolase activity function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification process physiological process "
drug:[(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE	" experimental This compound belongs to the phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group. Phosphonic Acid Esters Organic Compounds Organophosphorus Compounds Organic Phosphonic Acids and Derivatives Phosphonic Acid Esters 1,3-Dioxolanes Organic Phosphonic Acids Acetals Polyamines meta-dioxolane phosphonic acid ether acetal polyamine logP 1.15 ALOGPS logS -1.5 ALOGPS Water Solubility 9.50e+00 g/l ALOGPS logP 1.72 ChemAxon IUPAC Name {[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}(hex-5-en-1-yl)phosphinic acid ChemAxon Traditional IUPAC Name [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy(hex-5-en-1-yl)phosphinic acid ChemAxon Molecular Weight 278.2818 ChemAxon Monoisotopic Weight 278.128310358 ChemAxon SMILES [H][C@@]1(CO[P@](O)(=O)CCCCC=C)COC(C)(C)O1 ChemAxon Molecular Formula C12H23O5P ChemAxon InChI InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m0/s1 ChemAxon InChIKey InChIKey=BUTLRPVAJSANIT-NSHDSACASA-N ChemAxon Polar Surface Area (PSA) 64.99 ChemAxon Refractivity 69.37 ChemAxon Polarizability 28.87 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 1.36 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289293 PubChem Substance 99444946 ChemSpider 4451287 PDB RIL BE0004332 Lipase EstA Bacillus subtilis (strain 168) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lipase EstA Involved in triacylglycerol lipase activity Active toward p-nitrophenyl esters and triacylglycerides with a marked preference for esters with C8 acyl groups estA Secreted None 10.22 22791.1 Bacillus subtilis (strain 168) GeneCards estA GenBank Gene Database M74010 GenBank Protein Database 143154 UniProtKB P37957 UniProt Accession ESTA_BACSU Lipase A Triacylglycerol lipase >Lipase estA MKFVKRRIIALVTILMLSVTSLFALQPSAKAAEHNPVVMVHGIGGASFNFAGIKSYLVSQ GWSRDKLYAVDFWDKTGTNYNNGPVLSRFVQKVLDETGAKKVDIVAHSMGGANTLYYIKN LDGGNKVANVVTLGGANRLTTGKALPGTDPNQKILYTSIYSSADMIVMNYLSRLDGARNV QIHGVGHIGLLYSSQVNSLIKEGLNGGGQNTN >639 bp ATGAAATTTGTAAAAAGAAGGATCATTGCACTTGTAACAATTTTGATGCTGTCTGTTACA TCGCTGTTTGCGTTGCAGCCGTCAGCAAAAGCCGCTGAACACAATCCAGTCGTTATGGTT CACGGTATTGGAGGGGCATCATTCAATTTTGCGGGAATTAAGAGCTATCTCGTATCTCAG GGCTGGTCGCGGGACAAGCTGTATGCAGTTGATTTTTGGGACAAGACAGGCACAAATTAT AACAATGGACCGGTATTATCACGATTTGTGCAAAAGGTTTTAGATGAAACGGGTGCGAAA AAAGTGGATATTGTCGCTCACAGCATGGGGGGCGCGAACACACTTTACTACATAAAAAAT CTGGACGGCGGAAATAAAGTTGCAAACGTCGTGACGGTTGGCGGCGCGAACCGTTTGACG ACAGGCAAGGCGCTTCCGGGAACAGATCCAAATCAAAAGATTTTATACACATCCATTTAC AGCAGTGCCGATATGATTGTCATGAATTACTTATCAAGATTAGATGGTGCTAGAAACGTT CAAATCCATGGCGTTGGACACATCGGCCTTCTGTACAGCAGCCAAGTCAACAGCCTGATT AAAGAAGGGCTGAACGGCGGGGGCCAGAATACGAATTAA PF01674 Lipase_2 function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function lipase activity function catalytic activity function hydrolase activity process lipid metabolism process lipid catabolism process physiological process process metabolism process primary metabolism "
drug:[(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE	" experimental This compound belongs to the chalcones and dihydrochalcones. These are organic compounds containing 1,3-Diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar,or its derivatives formed by substitution. Chalcones and Dihydrochalcones Organic Compounds Phenylpropanoids and Polyketides Flavonoids Chalcones and Dihydrochalcones Acetophenones Benzoyl Derivatives Pyrimidinethiones Phenols and Derivatives Hydropyrimidines Ketones Organic Thiocarbonic Acid Derivatives Tertiary Amines Enols Enamines Polyamines Enolates acetophenone benzoyl pyrimidinethione phenol derivative benzene hydropyrimidine pyrimidine tertiary amine thiocarbonic acid derivative ketone polyamine enamine enol enolate amine carbonyl group organonitrogen compound logP 3.23 ALOGPS logS -4.4 ALOGPS Water Solubility 1.49e-02 g/l ALOGPS logP 3.07 ChemAxon IUPAC Name (4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-thione ChemAxon Traditional IUPAC Name (4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-3,4-dihydropyrimidine-2-thione ChemAxon Molecular Weight 338.423 ChemAxon Monoisotopic Weight 338.10889852 ChemAxon SMILES [H][C@@]1(NC(=S)N(C)C(C)=C1C(=O)C1=CC=CC=C1)C1=CC(O)=CC=C1 ChemAxon Molecular Formula C19H18N2O2S ChemAxon InChI InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1 ChemAxon InChIKey InChIKey=JGBBILLMZPWNFU-QGZVFWFLSA-N ChemAxon Polar Surface Area (PSA) 52.57 ChemAxon Refractivity 100.6 ChemAxon Polarizability 35.55 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.39 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 15942673 PubChem Substance 99444669 ChemSpider 13085342 PDB MOY BE0001852 Kinesin-like protein KIF11 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Kinesin-like protein KIF11 Replication, recombination and repair Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays KIF11 10q24.1 None 5.36 119160.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6388 GenAtlas KIF11 GeneCards KIF11 GenBank Gene Database X85137 GenBank Protein Database 1155084 UniProtKB P52732 UniProt Accession KIF11_HUMAN Kinesin-like protein 1 Kinesin-like spindle protein HKSP Kinesin-related motor protein Eg5 Thyroid receptor-interacting protein 5 TRIP-5 >Kinesin-like protein KIF11 MASQPNSSAKKKEEKGKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADK SSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERS PNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSE RLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFS VTIHMKETTIDGEELVKIGKLNLVDLAGSENIGRSGAVDKRAREAGNINQSLLTLGRVIT ALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNIL NKPEVNQKLTKKALIKEYTEEIERLKRDLAAAREKNGVYISEENFRVMSGKLTVQEEQIV ELIEKIGAVEEELNRVTELFMDNKNELDQCKSDLQNKTQELETTQKHLQETKLQLVKEEY ITSALESTEEKLHDAASKLLNTVEETTKDVSGLHSKLDRKKAVDQHNAEAQDIFGKNLNS LFNNMEELIKDGSSKQKAMLEVHKTLFGNLLSSSVSALDTITTVALGSLTSIPENVSTHV SQIFNMILKEQSLAAESKTVLQELINVLKTDLLSSLEMILSPTVVSILKINSQLKHIFKT SLTVADKIEDQKKELDGFLSILCNNLHELQENTICSLVESQKQCGNLTEDLKTIKQTHSQ ELCKLMNLWTERFCALEEKCENIQKPLSSVQENIQQKSKDIVNKMTFHSQKFCADSDGFS QELRNFNQEGTKLVEESVKHSDKLNGNLEKISQETEQRCESLNTRTVYFSEQWVSSLNER EQELHNLLEVVSQCCEASSSDITEKSDGRKAAHEKQHNIFLDQMTIDEDKLIAQNLELNE TIKIGLTKLNCFLEQDLKLDIPTGTTPQRKSYLYPSTLVRTEPREHLLDQLKRKQPELLM MLNCSENNKEETIPDVDVEEAVLGQYTEEPLSQEPSVDAGVDCSSIGGVPFFQHKKSHGK DKENRGINTLERSKVEETTEHLVTKSRLPLRAQINL >3174 bp ATGGCGTCGCAGCCAAATTCGTCTGCGAAGAAGAAAGAGGAGAAGGGGAAGAACATCCAG GTGGTGGTGAGATGCAGACCATTTAATTTGGCAGAGCGGAAAGCTAGCGCCCATTCAATA GTAGAATGTGATCCTGTACGAAAAGAAGTTAGTGTACGAACTGGAGGATTGGCTGACAAG AGCTCAAGGAAAACATACACTTTTGATATGGTGTTTGGAGCATCTACTAAACAGATTGAT GTTTACCGAAGTGTTGTTTGTCCAATTCTGGATGAAGTTATTATGGGCTATAATTGCACT ATCTTTGCGTATGGCCAAACTGGCACTGGAAAAACTTTTACAATGGAAGGTGAAAGGTCA CCTAATGAAGAGTATACCTGGGAAGAGGATCCCTTGGCTGGTATAATTCCACGTACCCTT CATCAAATTTTTGAGAAACTTACTGATAATGGTACTGAATTTTCAGTCAAAGTGTCTCTG TTGGAGATCTATAATGAAGAGCTTTTTGATCTTCTTAATCCATCATCTGATGTTTCTGAG AGACTACAGATGTTTGATGATCCCCGTAACAAGAGAGGAGTGATAATTAAAGGTTTAGAA GAAATTACAGTACACAACAAGGATGAAGTCTATCAAATTTTAGAAAAGGGGGCAGCAAAA AGGACAACTGCAGCTACTCTGATGAATGCATACTCTAGTCGTTCCCACTCAGTTTTCTCT GTTACAATACATATGAAAGAAACTACGATTGATGGAGAAGAGCTTGTTAAAATCGGAAAG TTGAACTTGGTTGATCTTGCAGGAAGTGAAAACATTGGCCGTTCTGGAGCTGTTGATAAG AGAGCTCGGGAAGCTGGAAATATAAATCAATCCCTGTTGACTTTGGGAAGGGTCATTACT GCCCTTGTAGAAAGAACACCTCATGTTCCTTATCGAGAATCTAAACTAACTAGAATCCTC CAGGATTCTCTTGGAGGGCGTACAAGAACATCTATAATTGCAACAATTTCTCCTGCATCT CTCAATCTTGAGGAAACTCTGAGTACATTGGAATATGCTCATAGAGCAAAGAACATATTG AATAAGCCTGAAGTGAATCAGAAACTCACCAAAAAAGCTCTTATTAAGGAGTATACGGAG GAGATAGAACGTTTAAAACGAGATCTTGCTGCAGCCCGTGAGAAAAATGGAGTGTATATT TCTGAAGAAAATTTTAGAGTCATGAGTGGAAAATTAACTGTTCAAGAAGAGCAGATTGTA GAATTGATTGAAAAAATTGGTGCTGTTGAGGAGGAGCTGAATAGGGTTACAGAGTTGTTT ATGGATAATAAAAATGAACTTGACCAGTGTAAATCTGACCTGCAAAATAAAACACAAGAA CTTGAAACCACTCAAAAACATTTGCAAGAAACTAAATTACAACTTGTTAAAGAAGAATAT ATCACATCAGCTTTGGAAAGTACTGAGGAGAAACTTCATGATGCTGCCAGCAAGCTGCTT AACACAGTTGAAGAAACTACAAAAGATGTATCTGGTCTCCATTCCAAACTGGATCGTAAG AAGGCAGTTGACCAACACAATGCAGAAGCTCAGGATATTTTTGGCAAAAACCTGAATAGT CTGTTTAATAATATGGAAGAATTAATTAAGGATGGCAGCTCAAAGCAAAAGGCCATGCTA GAAGTACATAAGACCTTATTTGGTAATCTGCTGTCTTCCAGTGTCTCTGCATTAGATACC ATTACTACAGTAGCACTTGGATCTCTCACATCTATTCCAGAAAATGTGTCTACTCATGTT TCTCAGATTTTTAATATGATACTAAAAGAACAATCATTAGCAGCAGAAAGTAAAACTGTA CTACAGGAATTGATTAATGTACTCAAGACTGATCTTCTAAGTTCACTGGAAATGATTTTA TCCCCAACTGTGGTGTCTATACTGAAAATCAATAGTCAACTAAAGCATATTTTCAAGACT TCATTGACAGTGGCCGATAAGATAGAAGATCAAAAAAAAAGGAACTCAGATGGCTTTCTC AGTATACTGTGTAACAATCTACATGAACTACAAGAAAATACCATTTGTTCCTTGGTTGAG TCACAAAAGCAATGTGGAAACCTAACTGAAGACCTGAAGACAATAAAGCAGACCCATTCC CAGGAACTTTGCAAGTTAATGAATCTTTGGACAGAGAGATTCTGTGCTTTGGAGGAAAAG TGTGAAAATATACAGAAACCACTTAGTAGTGTCCAGGAAAATATACAGCAGAAATCTAAG GATATAGTCAACAAAATGACTTTTCACAGTCAAAAATTTTGTGCTGATTCTGATGGCTTC TCACAGGAACTCAGAAATTTTAACCAAGAAGGTACAAAATTGGTTGAAGAATCTGTGAAA CACTCTGATAAACTCAATGGCAACCTGGAAAAAATATCTCAAGAGACTGAACAGAGATGT GAATCTCTGAACACAAGAACAGTTTATTTTTCTGAACAGTGGGTATCTTCCTTAAATGAA AGGGAACAGGAACTTCACAACTTATTGGAGGTTGTAAGCCAATGTTGTGAGGCTTCAAGT TCAGACATCACTGAGAAATCAGATGGACGTAAGGCAGCTCATGAGAAACAGCATAACATT TTTCTTGATCAGATGACTATTGATGAAGATAAATTGATAGCACAAAATCTAGAACTTAAT GAAACCATAAAAATTGGTTTGACTAAGCTTAATTGCTTTCTGGAACAGGATCTGAAACTG GATATCCCAACAGGTACGACACCACAGAGGAAAAGTTATTTATACCCATCAACACTGGTA AGAACTGAACCACGTGAACATCTCCTTGATCAGCTGAAAAGGAAACAGCCTGAGCTGTTA ATGATGCTAAACTGTTCAGAAAACAACAAAGAAGAGACAATTCCGGATGTGGATGTAGAA GAGGCAGTTCTGGGGCAGTATACTGAAGAACCTCTAAGTCAAGAGCCATCTGTAGATGCT GGTGTGGATTGTTCATCAATTGGCGGGGTTCCATTTTTCCAGCATAAAAAATCACATGGA AAAGACAAAGAAAACAGAGGCATTAACACACTGGAGAGGTCTAAAGTGGAAGAAACTACA GAGCACTTGGTTACAAAGAGCAGATTACCTCTGCGAGCCCAGATCAACCTTTAA PF00225 Kinesin component microtubule associated complex component protein complex function ATP binding function binding function motor activity function microtubule motor activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding process organelle organization and biogenesis process cytoskeleton organization and biogenesis process microtubule-based process process physiological process process microtubule-based movement process cellular physiological process process cell organization and biogenesis "
drug:[(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE	" experimental This compound belongs to the phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group. Phosphonic Acid Esters Organic Compounds Organophosphorus Compounds Organic Phosphonic Acids and Derivatives Phosphonic Acid Esters 1,3-Dioxolanes Organic Phosphonic Acids Acetals Polyamines meta-dioxolane phosphonic acid ether acetal polyamine logP 1.15 ALOGPS logS -1.5 ALOGPS Water Solubility 9.50e+00 g/l ALOGPS logP 1.72 ChemAxon IUPAC Name {[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}(hex-5-en-1-yl)phosphinic acid ChemAxon Traditional IUPAC Name [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy(hex-5-en-1-yl)phosphinic acid ChemAxon Molecular Weight 278.2818 ChemAxon Monoisotopic Weight 278.128310358 ChemAxon SMILES [H][C@]1(CO[P@](O)(=O)CCCCC=C)COC(C)(C)O1 ChemAxon Molecular Formula C12H23O5P ChemAxon InChI InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m1/s1 ChemAxon InChIKey InChIKey=BUTLRPVAJSANIT-LLVKDONJSA-N ChemAxon Polar Surface Area (PSA) 64.99 ChemAxon Refractivity 69.37 ChemAxon Polarizability 28.82 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 1.36 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289374 PubChem Substance 99445019 ChemSpider 4451360 PDB SIL BE0004332 Lipase EstA Bacillus subtilis (strain 168) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lipase EstA Involved in triacylglycerol lipase activity Active toward p-nitrophenyl esters and triacylglycerides with a marked preference for esters with C8 acyl groups estA Secreted None 10.22 22791.1 Bacillus subtilis (strain 168) GeneCards estA GenBank Gene Database M74010 GenBank Protein Database 143154 UniProtKB P37957 UniProt Accession ESTA_BACSU Lipase A Triacylglycerol lipase >Lipase estA MKFVKRRIIALVTILMLSVTSLFALQPSAKAAEHNPVVMVHGIGGASFNFAGIKSYLVSQ GWSRDKLYAVDFWDKTGTNYNNGPVLSRFVQKVLDETGAKKVDIVAHSMGGANTLYYIKN LDGGNKVANVVTLGGANRLTTGKALPGTDPNQKILYTSIYSSADMIVMNYLSRLDGARNV QIHGVGHIGLLYSSQVNSLIKEGLNGGGQNTN >639 bp ATGAAATTTGTAAAAAGAAGGATCATTGCACTTGTAACAATTTTGATGCTGTCTGTTACA TCGCTGTTTGCGTTGCAGCCGTCAGCAAAAGCCGCTGAACACAATCCAGTCGTTATGGTT CACGGTATTGGAGGGGCATCATTCAATTTTGCGGGAATTAAGAGCTATCTCGTATCTCAG GGCTGGTCGCGGGACAAGCTGTATGCAGTTGATTTTTGGGACAAGACAGGCACAAATTAT AACAATGGACCGGTATTATCACGATTTGTGCAAAAGGTTTTAGATGAAACGGGTGCGAAA AAAGTGGATATTGTCGCTCACAGCATGGGGGGCGCGAACACACTTTACTACATAAAAAAT CTGGACGGCGGAAATAAAGTTGCAAACGTCGTGACGGTTGGCGGCGCGAACCGTTTGACG ACAGGCAAGGCGCTTCCGGGAACAGATCCAAATCAAAAGATTTTATACACATCCATTTAC AGCAGTGCCGATATGATTGTCATGAATTACTTATCAAGATTAGATGGTGCTAGAAACGTT CAAATCCATGGCGTTGGACACATCGGCCTTCTGTACAGCAGCCAAGTCAACAGCCTGATT AAAGAAGGGCTGAACGGCGGGGGCCAGAATACGAATTAA PF01674 Lipase_2 function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function lipase activity function catalytic activity function hydrolase activity process lipid metabolism process lipid catabolism process physiological process process metabolism process primary metabolism "
drug:[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues o-Bromophenols m-Bromophenols Phenol Ethers Alkyl Aryl Ethers Bromobenzenes Thiazolidinethiones Thiazolidinones Aryl Bromides Tertiary Carboxylic Acid Amides Tertiary Amines Organic Thiocarbonic Acid Derivatives Polyols Enols Carboxylic Acids Enolates Polyamines Organobromides 3-bromophenol 2-bromophenol 2-halophenol 3-halophenol phenol ether bromobenzene phenol derivative alkyl aryl ether thiazolidinethione aryl halide benzene thiazolidinone aryl bromide tertiary carboxylic acid amide thiazolidine tertiary amine carboxamide group polyol thiocarbonic acid derivative enolate carboxylic acid ether enol polyamine organohalogen organobromide organonitrogen compound amine logP 4.14 ALOGPS logS -4.9 ALOGPS Water Solubility 6.71e-03 g/l ALOGPS logP 3.97 ChemAxon IUPAC Name 2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid ChemAxon Traditional IUPAC Name [(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid ChemAxon Molecular Weight 499.195 ChemAxon Monoisotopic Weight 496.860189205 ChemAxon SMILES [H][C@]1(CC2=C(Br)C(Br)=C(O)C(OCC)=C2)SC(=S)N(CC(O)=O)C1=O ChemAxon Molecular Formula C14H13Br2NO5S2 ChemAxon InChI InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1 ChemAxon InChIKey InChIKey=ABQHPGHMYXJJIV-MRVPVSSYSA-N ChemAxon Polar Surface Area (PSA) 87.07 ChemAxon Refractivity 102.06 ChemAxon Polarizability 40.06 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.3 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 24860533 PubChem Substance 99443469 PDB 322 BE0003771 DNA polymerase III subunit beta Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown DNA polymerase III subunit beta Replication, recombination and repair DNA polymerase III is a complex, multichain enzyme responsible for most of the replicative synthesis in bacteria. This DNA polymerase also exhibits 3' to 5' exonuclease activity. The beta chain is required for initiation of replication once it is clamped onto DNA, it slides freely (bidirectional and ATP- independent) along duplex DNA dnaN Cytoplasm None 5.05 40586.3 Escherichia coli (strain K12) GeneCards dnaN GenBank Gene Database J01602 GenBank Protein Database 145759 UniProtKB P0A988 UniProt Accession DPO3B_ECOLI >DNA polymerase III subunit beta MKFTVEREHLLKPLQQVSGPLGGRPTLPILGNLLLQVADGTLSLTGTDLEMEMVARVALV QPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLD DWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVC SMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGR FPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQE EAEEILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYV VMPMRL >1404 bp ACTTTTGTTCGAGTGGAGTCCGCCGTGTCACTTTCGCTTTGGCAGCAGTGTCTTGCCCGA TTGCAGGATGAGTTACCAGCCACAGAATTCAGTATGTGGATACGCCCATTGCAGGCGGAA CTGAGCGATAACACGCTGGCCCTGTACGCGCCAAACCGTTTTGTCCTCGATTGGGTACGG GACAAGTACCTTAATAATATCAATGGACTGCTAACCAGTTTCTGCGGAGCGGATGCCCCA CAGCTGCGTTTTGAAGTCGGCACCAAACCGGTGACGCAAACGCCACAAGCGGCAGTGACG AGCAACGTCGCGGCCCCTGCACAGGTGGCGCAAACGCAGCCGCAACGTGCTGCGCCTTCT ACGCGCTCAGGTTGGGATAACGTCCCGGCCCCGGCAGAACCGACCTATCGTTCTAACGTA AACGTCAAACACACGTTTGATAACTTCGTTGAAGGTAAATCTAACCAACTGGCGCGCGCG GCGGCTCGCCAGGTGGCGGATAACCCTGGCGGTGCCTATAACCCGTTGTTCCTTTATGGC GGCACGGGTCTGGGTAAAACTCACCTGCTGCATGCGGTGGGTAACGGCATTATGGCGCGC AAGCCGAATGCCAAAGTGGTTTATATGCACTCCGAGCGCTTTGTTCAGGACATGGTTAAA GCCCTGCAAAACAACGCGATCGAAGAGTTTAAACGCTACTACCGTTCCGTAGATGCACTG CTGATCGACGATATTCAGTTTTTTGCTAATAAAGAACGATCTCAGGAAGAGTTTTTCCAC ACCTTCAACGCCCTGCTGGAAGGTAATCAACAGATCATTCTCACCTCGGATCGCTATCCG AAAGAGATCAACGGCGTTGAGGATCGTTTGAAATCCCGCTTCGGTTGGGGACTGACTGTG GCGATCGAACCGCCAGAGCTGGAAACCCGTGTGGCGATCCTGATGAAAAAGGCCGACGAA AACGACATTCGTTTGCCGGGCGAAGTGGCGTTCTTTATCGCCAAGCGTCTACGATCTAAC GTACGTGAGCTGGAAGGGGCGCTGAACCGCGTCATTGCCAATGCCAACTTTACCGGACGG GCGATCACCATCGACTTCGTGCGTGAGGCGCTGCGCGACTTGCTGGCATTGCAGGAAAAA CTGGTCACCATCGACAATATTCAGAAGACGGTGGCGGAGTACTACAAGATCAAAGTCGCG GATCTCCTTTCCAAGCGTCGATCCCGCTCGGTGGCGCGTCCGCGCCAGATGGCGATGGCG CTGGCGAAAGAGCTGACTAACCACAGTCTGCCGGAGATTGGCGATGCGTTTGGTGGCCGT GACCACACGACGGTGCTTCATGCCTGCCGTAAGATCGAGCAGTTGCGTGAAGAGAGCCAC GATATCAAAGAAGATTTTTCAAAT PF00712 DNA_pol3_beta PF02767 DNA_pol3_beta_2 PF02768 DNA_pol3_beta_3 function catalytic activity function nucleotidyltransferase activity function DNA-directed DNA polymerase activity function hydrolase activity function nuclease activity function transferase activity function exonuclease activity function transferase activity, transferring phosphorus-containing groups function 3'-5' exonuclease activity function nucleic acid binding function hydrolase activity, acting on ester bonds function binding function DNA binding process DNA replication process DNA metabolism process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process "
drug:[1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Phenylpropylamines Benzyloxycarbonyls Amphetamines and Derivatives Benzylethers Secondary Carboxylic Acid Amides Ketones Carbamic Acids and Derivatives Enolates Carboxylic Acids Ethers Polyamines Primary Alcohols Aldehydes phenylpropylamine amphetamine or derivative benzyloxycarbonyl benzylether benzene carboxamide group carbamic acid derivative secondary carboxylic acid amide ketone polyamine primary alcohol enolate ether carboxylic acid carbonyl group amine alcohol organonitrogen compound aldehyde logP 2.72 ALOGPS logS -5.5 ALOGPS Water Solubility 1.55e-03 g/l ALOGPS logP 3.87 ChemAxon IUPAC Name benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate ChemAxon Traditional IUPAC Name benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate ChemAxon Molecular Weight 460.5216 ChemAxon Monoisotopic Weight 460.199822016 ChemAxon SMILES [H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CO ChemAxon Molecular Formula C27H28N2O5 ChemAxon InChI InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1 ChemAxon InChIKey InChIKey=OACUXIVGLLCILS-ZEQRLZLVSA-N ChemAxon Polar Surface Area (PSA) 104.73 ChemAxon Refractivity 127.97 ChemAxon Polarizability 48.92 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.54 ChemAxon pKa (strongest basic) -3.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5289424 PubChem Substance 46507866 ChemSpider 4451401 PDB T10 BE0001292 Cruzipain Trypanosoma cruzi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cruzipain Involved in cysteine-type endopeptidase activity The cysteine protease may play an important role in the development and differentiation of the parasites at several stages of their life cycle Cytoplasmic None 6.01 49836.0 Trypanosoma cruzi GenBank Gene Database M84342 GenBank Protein Database 162048 UniProtKB P25779 UniProt Accession CYSP_TRYCR Cruzaine Cruzipain precursor EC 3.4.22.51 Major cysteine proteinase >Cruzipain precursor MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLS VFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEV VGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDK TDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVEL PQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYW IIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSY FVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVR SSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL >1404 bp ATGTCTGGCTGGGCGCGTGCGCTGTTGCTCGCGGCCGTCCTGGTCGTCATGGCGTGCCTC GTCCCCGCGGCGACGGCGAGCCTGCATGCGGAGGAGACGCTGACGTCGCAATTCGCAGAA TTCAAGCAGAAGCATGGCAGGGTGTACGAGAGCGCCGCGGAGGAGGCGTTCCGCCTGAGC GTGTTCAGGGAGAACCTGTTTCTTGCGAGGCTGCACGCCGCGGCAAACCCACACGCGACC TTCGGCGTCACGCCCTTCTCGGACCTCACGCGCGAGGAATTCCGGTCCCGCTACCACAAC GGCGCGGCGCACTTTGCGGCGGCGCAGGAGCGCGCGAGAGTGCCGGTGAAGGTGGAGGTA GTTGGCGCGCCCGCGGCAGTGGATTGGCGTGCGAGAGGCGCCGTGACAGCCGTCAAGGAC CAGGGCCAATGCGGTTCGTGCTGGGCCTTCTCCGCCATTGGCAACGTTGAGTGCCAGTGG TTTCTTGCCGGCCACCCGCTGACGAACCTGTCGGAGCAGATGCTCGTGTCGTGCGACAAA ACGGACTCTGGCTGCAGTGGTGGCCTGATGAACAACGCCTTTGAGTGGATTGTGCAGGAG AATAACGGCGCCGTGTACACGGAGGACAGCTACCCTTATGCGTCGGGCGAGGGGATATCG CCGCCGTGCACGACGTCAGGCCACACGGTGGGTGCCACGATTACCGGTCACGTTGAATTA CCTCAGGACGAGGCCCAAATAGCCGCATGGCTTGCAGTCAATGGCCCGGTTGCCGTTGCC GTCGACGCCAGCAGCTGGATGACCTACACGGGCGGCGTTATGACGAGCTGCGTCTCCGAG CAGCTGGATCACGGCGTTCTTCTCGTCGGCTACAATGACAGCGCCGCAGTGCCGTACTGG ATCATCAAGAACTCGTGGACCACGCAGTGGGGCGAGGAAGGCTACATCCGCATTGCAAAG GGCTCGAACCAGTGCCTTGTCAAGGAGGAGGCGAGCTCCGCGGTGGTCGGTGGTCCCGGA CCCACTCCCGAGCCAACCACCACGACAACCACAAGTGCCCCAGGACCGTCCCCATCGTAC TTTGTGCAGATGTCCTGCACTGACGCTGCGTGCATTGTCGGGTGCGAGAACGTGACGTTA CCGACCGGTCAGTGTCTCCTGACCACCAGCGGCGTCTCTGCCATTGTCACGTGCGGTGCT GAGACTCTCACAGAAGAAGTCTTCCTTACGAGTACGCACTGCAGCGGCCCATCGGTGAGG TCCTCTGTTCCTCTCAACAAATGCAACCGGCTTTTAAGAGGCTCCGTTGAGTTCTTCTGC GGCTCCAGCTCCAGTGGCCGACTGGCCGACGTGGACAGGCAGCGTCGCCATCAGCCATAC CACAGCCGTCATCGCCGCCTCTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity function hydrolase activity process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism BE0001504 Cathepsin F Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cathepsin F Involved in cysteine-type endopeptidase activity Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis CTSF 11q13 Lysosome None 8.33 53366.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2531 GenAtlas CTSF GeneCards CTSF GenBank Gene Database AJ007331 GenBank Protein Database 4826528 UniProtKB Q9UBX1 UniProt Accession CATF_HUMAN Cathepsin F precursor CATSF EC 3.4.22.41 >Cathepsin F precursor MAPWLQLLSLLGLLPGAVAAPAQPRAASFQAWGPPSPELLAPTRFALEMFNRGRAAGTRA VLGLVRGRVRRAGQGSLYSLEATLEEPPCNDPMVCRLPVSKKTLLCSFQVLDELGRHVLL RKDCGPVDTKVPGAGEPKSAFTQGSAMISSLSQNHPDNRNETFSSVISLLNEDPLSQDLP VKMASIFKNFVITYNRTYESKEEARWRLSVFVNNMVRAQKIQALDRGTAQYGVTKFSDLT EEEFRTIYLNTLLRKEPGNKMKQAKSVGDLAPPEWDWRSKGAVTKVKDQGMCGSCWAFSV TGNVEGQWFLNQGTLLSLSEQELLDCDKMDKACMGGLPSNAYSAIKNLGGLETEDDYSYQ GHMQSCNFSAEKAKVYINDSVELSQNEQKLAAWLAKRGPISVAINAFGMQFYRHGISRPL RPLCSPWLIDHAVLLVGYGNRSDVPFWAIKNSWGTDWGEKGYYYLHRGSGACGVNTMASS AVVD >1455 bp ATGGCGCCCTGGCTGCAGCTCCTGTCGCTGCTGGGGCTGCTCCCGGGCGCAGTGGCCGCC CCCGCCCAGCCCCGAGCCGCCAGCTTTCAGGCCTGGGGGCCGCCGTCCCCGGAGCTGCTG GCGCCCACCCGCTTCGCGCTGGAGATGTTCAACCGCGGCCGGGCTGCGGGGACGCGGGCC GTGCTGGGCCTTGTGCGCGGCCGCGTCCGCCGGGCGGGTCAGGGGTCGCTGTACTCCCTG GAGGCCACCCTGGAGGAGCCACCCTGCAACGACCCCATGGTGTGCCGGCTCCCCGTGTCC AAGAAAACCCTGCTCTGCAGCTTCCAAGTCCTGGATGAGCTCGGAAGACACGTGCTGCTG CGGAAGGACTGTGGCCCAGTGGACACCAAGGTTCCAGGTGCTGGGGAGCCCAAGTCAGCC TTCACTCAGGGCTCAGCCATGATTTCTTCTCTGTCCCAAAACCATCCAGACAACAGAAAC GAGACTTTCAGCTCAGTCATTTCCCTGTTGAATGAGGATCCCCTGTCCCAGGACTTGCCT GTGAAGATGGCTTCAATCTTCAAGAACTTTGTCATTACCTATAACCGGACATATGAGTCA AAGGAAGAAGCCCGGTGGCGCCTGTCCGTCTTTGTCAATAACATGGTGCGAGCACAGAAG ATCCAGGCCCTGGACCGTGGGACAGCTCAGTATGGAGTCACCAAGTTCAGTGATCTCACA GAGGAGGAGTTCCGCACTATCTACCTGAATACTCTCCTGAGGAAAGAGCCTGGCAACAAG ATGAAGCAAGCCAAGTCTGTGGGTGACCTCGCCCCACCTGAATGGGACTGGAGGAGTAAG GGGGCTGTCACAAAAGTCAAAGACCAGGGCATGTGTGGCTCCTGCTGGGCCTTCTCAGTC ACAGGCAATGTGGAGGGCCAGTGGTTTCTCAACCAGGGGACCCTGCTCTCCCTCTCTGAA CAGGAGCTCTTGGACTGTGACAAGATGGACAAGGCCTGCATGGGCGGCTTGCCCTCCAAT GCCTACTCGGCCATAAAGAATTTGGGAGGGCTGGAGACAGAGGATGACTACAGCTACCAG GGTCACATGCAGTCCTGCAACTTCTCAGCAGAGAAGGCCAAGGTCTACATCAATGACTCC GTGGAGCTGAGCCAGAACGAGCAGAAGCTGGCAGCCTGGCTGGCCAAGAGAGGCCCAATC TCCGTGGCCATCAATGCCTTTGGCATGCAGTTTTACCGCCACGGGATCTCCCGCCCTCTC CGGCCCCTCTGCAGCCCTTGGCTCATTGACCATGCGGTGTTGCTTGTGGGCTACGGCAAC CGCTCTGACGTTCCCTTTTGGGCCATCAAGAACAGCTGGGGCACTGACTGGGGTGAGAAG GGTTACTACTACTTGCATCGTGGGTCCGGGGCCTGTGGCGTGAACACCATGGCCAGCTCG GCGGTGGTGGACTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function hydrolase activity function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:[1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Benzyloxycarbonyls Phenylpropylamines Amphetamines and Derivatives Benzylethers Enones Acryloyl Compounds Secondary Carboxylic Acid Amides Carbamic Acids and Derivatives Ethers Enolates Carboxylic Acids Polyamines Aldehydes phenylpropylamine amphetamine or derivative benzyloxycarbonyl benzylether benzene enone acryloyl-group ketone secondary carboxylic acid amide carboxamide group carbamic acid derivative carboxylic acid polyamine ether enolate carbonyl group organonitrogen compound aldehyde amine logP 2.49 ALOGPS logS -5.4 ALOGPS Water Solubility 1.70e-03 g/l ALOGPS logP 3.65 ChemAxon IUPAC Name benzyl N-[(1R)-1-{[(2S,3E)-5,6-dioxohex-3-en-2-yl]carbamoyl}-2-phenylethyl]carbamate ChemAxon Traditional IUPAC Name benzyl N-[(1R)-1-{[(2S,3E)-5,6-dioxohex-3-en-2-yl]carbamoyl}-2-phenylethyl]carbamate ChemAxon Molecular Weight 408.4471 ChemAxon Monoisotopic Weight 408.168521888 ChemAxon SMILES [H][C@@](C)(NC(=O)[C@@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)\C=C\C(=O)C=O ChemAxon Molecular Formula C23H24N2O5 ChemAxon InChI InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1 ChemAxon InChIKey InChIKey=NOXVWFAAXREWMI-GURWAVDKSA-N ChemAxon Polar Surface Area (PSA) 101.57 ChemAxon Refractivity 112.82 ChemAxon Polarizability 42.29 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.43 ChemAxon pKa (strongest basic) -4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5287438 PubChem Substance 46507094 ChemSpider 4449820 PDB 186 BE0001292 Cruzipain Trypanosoma cruzi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cruzipain Involved in cysteine-type endopeptidase activity The cysteine protease may play an important role in the development and differentiation of the parasites at several stages of their life cycle Cytoplasmic None 6.01 49836.0 Trypanosoma cruzi GenBank Gene Database M84342 GenBank Protein Database 162048 UniProtKB P25779 UniProt Accession CYSP_TRYCR Cruzaine Cruzipain precursor EC 3.4.22.51 Major cysteine proteinase >Cruzipain precursor MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLS VFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEV VGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDK TDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVEL PQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYW IIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSY FVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVR SSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL >1404 bp ATGTCTGGCTGGGCGCGTGCGCTGTTGCTCGCGGCCGTCCTGGTCGTCATGGCGTGCCTC GTCCCCGCGGCGACGGCGAGCCTGCATGCGGAGGAGACGCTGACGTCGCAATTCGCAGAA TTCAAGCAGAAGCATGGCAGGGTGTACGAGAGCGCCGCGGAGGAGGCGTTCCGCCTGAGC GTGTTCAGGGAGAACCTGTTTCTTGCGAGGCTGCACGCCGCGGCAAACCCACACGCGACC TTCGGCGTCACGCCCTTCTCGGACCTCACGCGCGAGGAATTCCGGTCCCGCTACCACAAC GGCGCGGCGCACTTTGCGGCGGCGCAGGAGCGCGCGAGAGTGCCGGTGAAGGTGGAGGTA GTTGGCGCGCCCGCGGCAGTGGATTGGCGTGCGAGAGGCGCCGTGACAGCCGTCAAGGAC CAGGGCCAATGCGGTTCGTGCTGGGCCTTCTCCGCCATTGGCAACGTTGAGTGCCAGTGG TTTCTTGCCGGCCACCCGCTGACGAACCTGTCGGAGCAGATGCTCGTGTCGTGCGACAAA ACGGACTCTGGCTGCAGTGGTGGCCTGATGAACAACGCCTTTGAGTGGATTGTGCAGGAG AATAACGGCGCCGTGTACACGGAGGACAGCTACCCTTATGCGTCGGGCGAGGGGATATCG CCGCCGTGCACGACGTCAGGCCACACGGTGGGTGCCACGATTACCGGTCACGTTGAATTA CCTCAGGACGAGGCCCAAATAGCCGCATGGCTTGCAGTCAATGGCCCGGTTGCCGTTGCC GTCGACGCCAGCAGCTGGATGACCTACACGGGCGGCGTTATGACGAGCTGCGTCTCCGAG CAGCTGGATCACGGCGTTCTTCTCGTCGGCTACAATGACAGCGCCGCAGTGCCGTACTGG ATCATCAAGAACTCGTGGACCACGCAGTGGGGCGAGGAAGGCTACATCCGCATTGCAAAG GGCTCGAACCAGTGCCTTGTCAAGGAGGAGGCGAGCTCCGCGGTGGTCGGTGGTCCCGGA CCCACTCCCGAGCCAACCACCACGACAACCACAAGTGCCCCAGGACCGTCCCCATCGTAC TTTGTGCAGATGTCCTGCACTGACGCTGCGTGCATTGTCGGGTGCGAGAACGTGACGTTA CCGACCGGTCAGTGTCTCCTGACCACCAGCGGCGTCTCTGCCATTGTCACGTGCGGTGCT GAGACTCTCACAGAAGAAGTCTTCCTTACGAGTACGCACTGCAGCGGCCCATCGGTGAGG TCCTCTGTTCCTCTCAACAAATGCAACCGGCTTTTAAGAGGCTCCGTTGAGTTCTTCTGC GGCTCCAGCTCCAGTGGCCGACTGGCCGACGTGGACAGGCAGCGTCGCCATCAGCCATAC CACAGCCGTCATCGCCGCCTCTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity function hydrolase activity process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism BE0001504 Cathepsin F Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cathepsin F Involved in cysteine-type endopeptidase activity Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis CTSF 11q13 Lysosome None 8.33 53366.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2531 GenAtlas CTSF GeneCards CTSF GenBank Gene Database AJ007331 GenBank Protein Database 4826528 UniProtKB Q9UBX1 UniProt Accession CATF_HUMAN Cathepsin F precursor CATSF EC 3.4.22.41 >Cathepsin F precursor MAPWLQLLSLLGLLPGAVAAPAQPRAASFQAWGPPSPELLAPTRFALEMFNRGRAAGTRA VLGLVRGRVRRAGQGSLYSLEATLEEPPCNDPMVCRLPVSKKTLLCSFQVLDELGRHVLL RKDCGPVDTKVPGAGEPKSAFTQGSAMISSLSQNHPDNRNETFSSVISLLNEDPLSQDLP VKMASIFKNFVITYNRTYESKEEARWRLSVFVNNMVRAQKIQALDRGTAQYGVTKFSDLT EEEFRTIYLNTLLRKEPGNKMKQAKSVGDLAPPEWDWRSKGAVTKVKDQGMCGSCWAFSV TGNVEGQWFLNQGTLLSLSEQELLDCDKMDKACMGGLPSNAYSAIKNLGGLETEDDYSYQ GHMQSCNFSAEKAKVYINDSVELSQNEQKLAAWLAKRGPISVAINAFGMQFYRHGISRPL RPLCSPWLIDHAVLLVGYGNRSDVPFWAIKNSWGTDWGEKGYYYLHRGSGACGVNTMASS AVVD >1455 bp ATGGCGCCCTGGCTGCAGCTCCTGTCGCTGCTGGGGCTGCTCCCGGGCGCAGTGGCCGCC CCCGCCCAGCCCCGAGCCGCCAGCTTTCAGGCCTGGGGGCCGCCGTCCCCGGAGCTGCTG GCGCCCACCCGCTTCGCGCTGGAGATGTTCAACCGCGGCCGGGCTGCGGGGACGCGGGCC GTGCTGGGCCTTGTGCGCGGCCGCGTCCGCCGGGCGGGTCAGGGGTCGCTGTACTCCCTG GAGGCCACCCTGGAGGAGCCACCCTGCAACGACCCCATGGTGTGCCGGCTCCCCGTGTCC AAGAAAACCCTGCTCTGCAGCTTCCAAGTCCTGGATGAGCTCGGAAGACACGTGCTGCTG CGGAAGGACTGTGGCCCAGTGGACACCAAGGTTCCAGGTGCTGGGGAGCCCAAGTCAGCC TTCACTCAGGGCTCAGCCATGATTTCTTCTCTGTCCCAAAACCATCCAGACAACAGAAAC GAGACTTTCAGCTCAGTCATTTCCCTGTTGAATGAGGATCCCCTGTCCCAGGACTTGCCT GTGAAGATGGCTTCAATCTTCAAGAACTTTGTCATTACCTATAACCGGACATATGAGTCA AAGGAAGAAGCCCGGTGGCGCCTGTCCGTCTTTGTCAATAACATGGTGCGAGCACAGAAG ATCCAGGCCCTGGACCGTGGGACAGCTCAGTATGGAGTCACCAAGTTCAGTGATCTCACA GAGGAGGAGTTCCGCACTATCTACCTGAATACTCTCCTGAGGAAAGAGCCTGGCAACAAG ATGAAGCAAGCCAAGTCTGTGGGTGACCTCGCCCCACCTGAATGGGACTGGAGGAGTAAG GGGGCTGTCACAAAAGTCAAAGACCAGGGCATGTGTGGCTCCTGCTGGGCCTTCTCAGTC ACAGGCAATGTGGAGGGCCAGTGGTTTCTCAACCAGGGGACCCTGCTCTCCCTCTCTGAA CAGGAGCTCTTGGACTGTGACAAGATGGACAAGGCCTGCATGGGCGGCTTGCCCTCCAAT GCCTACTCGGCCATAAAGAATTTGGGAGGGCTGGAGACAGAGGATGACTACAGCTACCAG GGTCACATGCAGTCCTGCAACTTCTCAGCAGAGAAGGCCAAGGTCTACATCAATGACTCC GTGGAGCTGAGCCAGAACGAGCAGAAGCTGGCAGCCTGGCTGGCCAAGAGAGGCCCAATC TCCGTGGCCATCAATGCCTTTGGCATGCAGTTTTACCGCCACGGGATCTCCCGCCCTCTC CGGCCCCTCTGCAGCCCTTGGCTCATTGACCATGCGGTGTTGCTTGTGGGCTACGGCAAC CGCTCTGACGTTCCCTTTTGGGCCATCAAGAACAGCTGGGGCACTGACTGGGGTGAGAAG GGTTACTACTACTTGCATCGTGGGTCCGGGGCCTGTGGCGTGAACACCATGGCCAGCTCG GCGGTGGTGGACTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function hydrolase activity function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Anilides Benzoyl Derivatives Chlorobenzenes Aryl Chlorides Secondary Carboxylic Acid Amides Carbamic Acids and Derivatives Carboxylic Acids Enolates Ethers Polyamines Organochlorides Aldehydes acetanilide benzoyl chlorobenzene benzene aryl halide aryl chloride secondary carboxylic acid amide carboxamide group carbamic acid derivative ether enolate carboxylic acid polyamine organohalogen organochloride amine organonitrogen compound aldehyde logP 3.15 ALOGPS logS -4.4 ALOGPS Water Solubility 1.34e-02 g/l ALOGPS logP 4.2 ChemAxon IUPAC Name tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate ChemAxon Traditional IUPAC Name tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate ChemAxon Molecular Weight 354.829 ChemAxon Monoisotopic Weight 354.134634941 ChemAxon SMILES [H][C@](NC(=O)OC(C)(C)C)(C(C)C)C(=O)NC1=CC=CC(Cl)=C1C=O ChemAxon Molecular Formula C17H23ClN2O4 ChemAxon InChI InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1 ChemAxon InChIKey InChIKey=GBHYPZDGTWSQFR-AWEZNQCLSA-N ChemAxon Polar Surface Area (PSA) 84.5 ChemAxon Refractivity 94.03 ChemAxon Polarizability 35.67 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 11.96 ChemAxon pKa (strongest basic) -6.2 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5288602 PubChem Substance 99444427 ChemSpider 4450730 PDB ICL BE0003758 Chymotrypsin-like elastase family member 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Chymotrypsin-like elastase family member 1 Involved in calcium ion binding Acts upon elastin CELA1 12q13 Secreted None 8.38 27798.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:3308 GeneCards CELA1 GenBank Gene Database AF120493 GenBank Protein Database 4731318 UniProtKB Q9UNI1 UniProt Accession CELA1_HUMAN Elastase-1 >Chymotrypsin-like elastase family member 1 MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGGTLIRQNWVMT AAHCVDYQKTFRVVAGDHNLSQNDGTEQYVSVQKIVVHPYWNSDNVAAGYDIALLRLAQS VTLNSYVQLGVLPQEGAILANNSPCYITGWGKTKTNGQLAQTLQQAYLPSVDYAICSSSS YWGSTVKNTMVCAGGDGVRSGCQGDSGGPLHCLVNGKYSVHGVTSFVSSRGCNVSRKPTV FTQVSAYISWINNVIASN >777 bp ATGCTGGTCCTTTATGGACACAGCACCCAGGACCTTCCGGAAACCAATGCCCGCGTAGTC GGAGGGACTGAGGCCGGGAGGAATTCCTGGCCCTCTCAGATTTCCCTCCAGTACCGGTCT GGAGGTTCCCGGTATCACACCTGTGGAGGGACCCTTATCAGACAGAACTGGGTGATGACA GCTGCTCACTGCGTGGATTACCAGAAGACTTTCCGCGTGGTGGCTGGAGACCATAACCTG AGCCAGAATGATGGCACTGAGCAGTACGTGAGTGTGCAGAAGATCGTGGTGCATCCATAC TGGAACAGCGATAACGTGGCTGCCGGCTATGACATCGCCCTGCTGCGCCTGGCCCAGAGC GTTACCCTCAATAGCTATGTCCAGCTGGGTGTTCTGCCCCAGGAGGGAGCCATCCTGGCT AACAACAGTCCCTGCTACATCACAGGCTGGGGCAAGACCAAGACCAATGGGCAGCTGGCC CAGACCCTGCAGCAGGCTTACCTGCCCTCTGTGGACTATGCCATCTGCTCCAGCTCCTCC TACTGGGGCTCCACTGTGAAGAACACCATGGTGTGTGCTGGTGGAGATGGAGTTCGCTCT GGATGCCAGGGTGACTCTGGGGGCCCCCTCCATTGCTTGGTGAATGGCAAGTATTCTCTC CATGGAGTGACCAGCTTTGTGTCCAGCCGGGGCTGTAATGTCTCCAGGAAGCCTACAGTC TTCACCCAGGTCTCTGCTTACATCTCCTGGATAAATAATGTCATCGCCTCCAACTGA PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:[1-(3-Hydroxy-2-Oxo-1-Phenethyl-Propylcarbamoyl)2-Phenyl-Ethyl]-Carbamic Acid Pyridin-4-Ylmethyl Ester	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Amphetamines and Derivatives Phenylpropylamines Pyridines and Derivatives Secondary Carboxylic Acid Amides Ketones Carbamic Acids and Derivatives Ethers Carboxylic Acids Enolates Polyamines Primary Alcohols Aldehydes amphetamine or derivative phenylpropylamine pyridine benzene carbamic acid derivative carboxamide group ketone secondary carboxylic acid amide primary alcohol polyamine carboxylic acid enolate ether organonitrogen compound carbonyl group amine alcohol aldehyde logP 1.58 ALOGPS logS -5 ALOGPS Water Solubility 4.92e-03 g/l ALOGPS logP 3.1 ChemAxon IUPAC Name pyridin-3-ylmethyl N-[(1R)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate ChemAxon Traditional IUPAC Name pyridin-3-ylmethyl N-[(1R)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate ChemAxon Molecular Weight 475.5363 ChemAxon Monoisotopic Weight 475.210721053 ChemAxon SMILES OCC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1 ChemAxon Molecular Formula C27H29N3O5 ChemAxon InChI InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24+/m0/s1 ChemAxon InChIKey InChIKey=QCUBCTPTNWPFBC-BJKOFHAPSA-N ChemAxon Polar Surface Area (PSA) 117.62 ChemAxon Refractivity 130.41 ChemAxon Polarizability 49.88 ChemAxon Rotatable Bond Count 13 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.42 ChemAxon pKa (strongest basic) 4.72 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936305 PubChem Substance 46507860 ChemSpider 2530271 PDB P10 BE0001292 Cruzipain Trypanosoma cruzi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Cruzipain Involved in cysteine-type endopeptidase activity The cysteine protease may play an important role in the development and differentiation of the parasites at several stages of their life cycle Cytoplasmic None 6.01 49836.0 Trypanosoma cruzi GenBank Gene Database M84342 GenBank Protein Database 162048 UniProtKB P25779 UniProt Accession CYSP_TRYCR Cruzaine Cruzipain precursor EC 3.4.22.51 Major cysteine proteinase >Cruzipain precursor MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLS VFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEV VGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDK TDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVEL PQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYW IIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSY FVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVR SSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL >1404 bp ATGTCTGGCTGGGCGCGTGCGCTGTTGCTCGCGGCCGTCCTGGTCGTCATGGCGTGCCTC GTCCCCGCGGCGACGGCGAGCCTGCATGCGGAGGAGACGCTGACGTCGCAATTCGCAGAA TTCAAGCAGAAGCATGGCAGGGTGTACGAGAGCGCCGCGGAGGAGGCGTTCCGCCTGAGC GTGTTCAGGGAGAACCTGTTTCTTGCGAGGCTGCACGCCGCGGCAAACCCACACGCGACC TTCGGCGTCACGCCCTTCTCGGACCTCACGCGCGAGGAATTCCGGTCCCGCTACCACAAC GGCGCGGCGCACTTTGCGGCGGCGCAGGAGCGCGCGAGAGTGCCGGTGAAGGTGGAGGTA GTTGGCGCGCCCGCGGCAGTGGATTGGCGTGCGAGAGGCGCCGTGACAGCCGTCAAGGAC CAGGGCCAATGCGGTTCGTGCTGGGCCTTCTCCGCCATTGGCAACGTTGAGTGCCAGTGG TTTCTTGCCGGCCACCCGCTGACGAACCTGTCGGAGCAGATGCTCGTGTCGTGCGACAAA ACGGACTCTGGCTGCAGTGGTGGCCTGATGAACAACGCCTTTGAGTGGATTGTGCAGGAG AATAACGGCGCCGTGTACACGGAGGACAGCTACCCTTATGCGTCGGGCGAGGGGATATCG CCGCCGTGCACGACGTCAGGCCACACGGTGGGTGCCACGATTACCGGTCACGTTGAATTA CCTCAGGACGAGGCCCAAATAGCCGCATGGCTTGCAGTCAATGGCCCGGTTGCCGTTGCC GTCGACGCCAGCAGCTGGATGACCTACACGGGCGGCGTTATGACGAGCTGCGTCTCCGAG CAGCTGGATCACGGCGTTCTTCTCGTCGGCTACAATGACAGCGCCGCAGTGCCGTACTGG ATCATCAAGAACTCGTGGACCACGCAGTGGGGCGAGGAAGGCTACATCCGCATTGCAAAG GGCTCGAACCAGTGCCTTGTCAAGGAGGAGGCGAGCTCCGCGGTGGTCGGTGGTCCCGGA CCCACTCCCGAGCCAACCACCACGACAACCACAAGTGCCCCAGGACCGTCCCCATCGTAC TTTGTGCAGATGTCCTGCACTGACGCTGCGTGCATTGTCGGGTGCGAGAACGTGACGTTA CCGACCGGTCAGTGTCTCCTGACCACCAGCGGCGTCTCTGCCATTGTCACGTGCGGTGCT GAGACTCTCACAGAAGAAGTCTTCCTTACGAGTACGCACTGCAGCGGCCCATCGGTGAGG TCCTCTGTTCCTCTCAACAAATGCAACCGGCTTTTAAGAGGCTCCGTTGAGTTCTTCTGC GGCTCCAGCTCCAGTGGCCGACTGGCCGACGTGGACAGGCAGCGTCGCCATCAGCCATAC CACAGCCGTCATCGCCGCCTCTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity function hydrolase activity process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism "
drug:[1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate	" experimental This compound belongs to the fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring. Fluorobenzenes Organic Compounds Benzenoids Benzene and Substituted Derivatives Halobenzenes Aryl Fluorides Pyrazoles Ketones Secondary Carboxylic Acid Amides Carbamic Acids and Derivatives Enolates Ethers Carboxylic Acids Polyamines Organofluorides aryl fluoride aryl halide pyrazole azole secondary carboxylic acid amide carboxamide group ketone carbamic acid derivative polyamine carboxylic acid derivative enolate ether carboxylic acid organofluoride carbonyl group organohalogen amine organonitrogen compound logP 2.92 ALOGPS logS -5 ALOGPS Water Solubility 4.46e-03 g/l ALOGPS logP 4.71 ChemAxon IUPAC Name {1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(1H-pyrazol-5-yl)carbamoyl]hexan-2-yl]carbamate ChemAxon Traditional IUPAC Name {1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(2H-pyrazol-3-yl)carbamoyl]hexan-2-yl]carbamate ChemAxon Molecular Weight 444.4992 ChemAxon Monoisotopic Weight 444.217283641 ChemAxon SMILES [H][C@@](CCCC)(NC(=O)OCC1(CC2=CC=C(F)C=C2)CCC1)C(=O)C(=O)NC1=CC=NN1 ChemAxon Molecular Formula C23H29FN4O4 ChemAxon InChI InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1 ChemAxon InChIKey InChIKey=QTPYRNAKLBXKNP-SFHVURJKSA-N ChemAxon Polar Surface Area (PSA) 113.18 ChemAxon Refractivity 117.71 ChemAxon Polarizability 46.28 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.9 ChemAxon pKa (strongest basic) 1.86 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5288259 PubChem Substance 46504927 ChemSpider 4450459 BindingDB 50152524 PDB FSP BE0003417 Cathepsin K Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cathepsin K Involved in cysteine-type endopeptidase activity Closely involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an important role in extracellular matrix degradation CTSK 1q21 Lysosome None 8.65 36966.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2536 GenAtlas CTSK GenBank Gene Database U13665 UniProtKB P43235 UniProt Accession CATK_HUMAN Cathepsin K precursor Cathepsin O Cathepsin O2 Cathepsin X EC 3.4.22.38 >Cathepsin K MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIH NLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVD YRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGG YMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVA RVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGE NWGNKGYILMARNKNNACGIANLASFPKM >990 bp ATGTGGGGGCTCAAGGTTCTGCTGCTACCTGTGGTGAGCTTTGCTCTGTACCCTGAGGAG ATACTGGACACCCACTGGGAGCTATGGAAGAAGACCCACAGGAAGCAATATAACAACAAG GTGGATGAAATCTCTCGGCGTTTAATTTGGGAAAAAAACCTGAAGTATATTTCCATCCAT AACCTTGAGGCTTCTCTTGGTGTCCATACATATGAACTGGCTATGAACCACCTGGGGGAC ATGACCAGTGAAGAGGTGGTTCAGAAGATGACTGGACTCAAAGTACCCCTGTCTCATTCC CGCAGTAATGACACCCTTTATATCCCAGAATGGGAAGGTAGAGCCCCAGACTCTGTCGAC TATCGAAAGAAAGGATATGTTACTCCTGTCAAAAATCAGGGTCAGTGTGGTTCCTGTTGG GCTTTTAGCTCTGTGGGTGCCCTGGAGGGCCAACTCAAGAAGAAAACTGGCAAACTCTTA AATCTGAGTCCCCAGAACCTAGTGGATTGTGTGTCTGAGAATGATGGCTGTGGAGGGGGC TACATGACCAATGCCTTCCAATATGTGCAGAAGAACCGGGGTATTGACTCTGAAGATGCC TACCCATATGTGGGACAGGAAGAGAGTTGTATGTACAACCCAACAGGCAAGGCAGCTAAA TGCAGAGGGTACAGAGAGATCCCCGAGGGGAATGAGAAAGCCCTGAAGAGGGCAGTGGCC CGAGTGGGACCTGTCTCTGTGGCCATTGATGCAAGCCTGACCTCCTTCCAGTTTTACAGC AAAGGTGTGTATTATGATGAAAGCTGCAATAGCGATAATCTGAACCATGCGGTTTTGGCA GTGGGATATGGAATCCAGAAGGGAAACAAGCACTGGATAATTAAAAACAGCTGGGGAGAA AACTGGGGAAACAAAGGATATATCCTCATGGCTCGAAATAAGAACAACGCCTGTGGCATT GCCAACCTGGCCAGCTTCCCCAAGATGTGA PF00112 Peptidase_C1 PF08246 Inhibitor_I29 function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function cysteine-type peptidase activity function catalytic activity function hydrolase activity process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism process protein metabolism "
drug:[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid	" experimental This compound belongs to the indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. Indazoles Organic Compounds Heterocyclic Compounds Benzopyrazoles Indazoles Benzene and Substituted Derivatives Pyrazines N-substituted Pyrroles Pyrazoles Polyamines Enolates Carboxylic Acids Secondary Amines substituted pyrrole pyrazine benzene n-substituted pyrrole azole pyrazole pyrrole carboxylic acid derivative enolate secondary amine carboxylic acid polyamine amine organonitrogen compound logP 2.6 ALOGPS logS -3.4 ALOGPS Water Solubility 1.67e-01 g/l ALOGPS logP 1.61 ChemAxon IUPAC Name 2-[1-(6-{6-[(propan-2-yl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid ChemAxon Traditional IUPAC Name (1-{6-[6-(isopropylamino)indazol-1-yl]pyrazin-2-yl}pyrrol-3-yl)acetic acid ChemAxon Molecular Weight 376.4118 ChemAxon Monoisotopic Weight 376.164773914 ChemAxon SMILES CC(C)NC1=CC2=C(C=NN2C2=NC(=CN=C2)N2C=CC(CC(O)=O)=C2)C=C1 ChemAxon Molecular Formula C20H20N6O2 ChemAxon InChI InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28) ChemAxon InChIKey InChIKey=BBYRUZKRFAIQSR-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 97.86 ChemAxon Refractivity 117.48 ChemAxon Polarizability 40.01 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.85 ChemAxon pKa (strongest basic) 4.48 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 16224058 PubChem Substance 99444017 ChemSpider 17351297 PDB CCK BE0003984 Casein kinase II subunit alpha' Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Casein kinase II subunit alpha' Involved in ATP binding Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. The alpha and alpha' chains contain the catalytic site. Participates in Wnt signaling. CK2 phosphorylates 'Ser-392' of p53/TP53 following UV irradiation CSNK2A2 16q21 None 8.82 41212.9 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2459 GeneCards CSNK2A2 GenBank Gene Database M55268 GenBank Protein Database 177838 UniProtKB P19784 UniProt Accession CSK22_HUMAN CK II >Casein kinase II subunit alpha' MPGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVFEAINI TNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKTPALVFEYINNT DFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVKPHNVMIDHQQKKLRLIDWGLA EFYHPAQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNY DQLVRIAKVLGTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALD LLDKLLRYDHQQRLTAKEAMEHPYFYPVVKEQSQPCADNAVLSSGLTAAR >1053 bp ATGCCCGGCCCGGCCGCGGGCAGCAGGGCCCGGGTCTACGCCGAGGTGAACAGTCTGAGG AGCCGCGAGTACTGGGACTACGAGGCTCACGTCCCGAGCTGGGGTAATCAAGATGATTAC CAACTGGTTCGAAAACTTGGTCGGGGAAAATATAGTGAAGTATTTGAGGCCATTAATATC ACCAACAATGAGAGAGTGGTTGTAAAAATCCTGAAGCCAGTGAAGAAAAAGAAGATAAAA CGAGAGGTTAAGATTCTGGAGAACCTTCGTGGTGGAACAAATATCATTAAGCTGATTGAC ACTGTAAAGGACCCCGTGTCAAAGACACCAGCTTTGGTATTTGAATATATCAATAATACA GATTTTAAGCAACTCTACCAGATCCTGACAGACTTTGATATCCGGTTTTATATGTATGAA CTACTTAAAGCTCTGGATTACTGCCACAGCAAGGGAATCATGCACAGGGATGTGAAACCT CACAATGTCATGATAGATCACCAACAGAAAAAGCTGCGACTGATAGATTGGGGTCTGGCA GAATTCTATCATCCTGCTCAGGAGTACAATGTTCGTGTAGCCTCAAGGTACTTCAAGGGA CCAGAGCTCCTCGTGGACTATCAGATGTATGATTATAGCTTGGACATGTGGAGTTTGGGC TGTATGTTAGCAAGCATGATCTTTCGAAGGGAACCATTCTTCCATGGACAGGACAACTAT GACCAGCTTGTTCGCATTGCCAAGGTTCTGGGTACAGAAGAACTGTATGGGTATCTGAAG AAGTATCACATAGACCTAGATCCACACTTCAACGATATCCTGGGACAACATTCACGGAAA CGCTGGGAAAACTTTATCCATAGTGAGAACAGACACCTTGTCAGCCCTGAGGCCCTAGAT CTTCTGGACAAACTTCTGCGATACGACCATCAACAGAGACTGACTGCCAAAGAGGCCATG GAGCACCCATACTTCTACCCTGTGGTGAAGGAGCAGTCCCAGCCTTGTGCAGACAATGCT GTGCTTTCCAGTGGTCTCACGGCAGCACGATGA PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification "
drug:[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)	" experimental This compound belongs to the m-terphenyls. These are terphenyls whose structure contains the 1,3-diphenylbenzene skeleton. m-Terphenyls Organic Compounds Benzenoids Benzene and Substituted Derivatives Terphenyls Biphenyls and Derivatives Phenol Ethers Alkyl Aryl Ethers Organic Phosphonic Acids Polyamines biphenyl phenol ether alkyl aryl ether phosphonic acid derivative phosphonic acid polyamine ether logP 1.84 ALOGPS logS -3.9 ALOGPS Water Solubility 5.26e-02 g/l ALOGPS logP 2.49 ChemAxon IUPAC Name {1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethyl}phosphonic acid ChemAxon Traditional IUPAC Name 1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethylphosphonic acid ChemAxon Molecular Weight 450.3155 ChemAxon Monoisotopic Weight 450.06334064 ChemAxon SMILES OC(COC1=CC=CC(=C1)C1=CC=CC(=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O ChemAxon Molecular Formula C20H20O8P2 ChemAxon InChI InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27) ChemAxon InChIKey InChIKey=NWIARQRYIRVYCM-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 144.52 ChemAxon Refractivity 111.04 ChemAxon Polarizability 42.21 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.65 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 16122556 PubChem Substance 99443897 ChemSpider 17279475 PDB B76 BE0003350 Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) Involved in transferase activity Generates undecaprenyl pyrophosphate (UPP) from isopentenyl pyrophosphate (IPP). UPP is the precursor of glycosyl carrier lipid in the biosynthesis of bacterial cell wall polysaccharide components such as peptidoglycan and lipopolysaccharide uppS None 6.96 28444.0 Escherichia coli (strain K12) GenBank Gene Database U00096 UniProtKB P60472 UniProt Accession UPPS_ECOLI Di-trans,poly-cis-decaprenylcistransferase EC 2.5.1.31 UDS Undecaprenyl diphosphate synthase UPP synthetase >Undecaprenyl pyrophosphate synthetase MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANN GIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRL QERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQH VCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRE RRFGGTEPGDETA >762 bp GTGATGTTGTCTGCTACTCAACCACTTAGCGAAAAATTGCCAGCGCATGGCTGCCGTCAT GTTGCGATCATTATGGACGGCAATGGCCGCTGGGCAAAAAAGCAAGGGAAGATTCGTGCC TTTGGGCATAAAGCCGGGGCAAAATCCGTCCGCCGGGCTGTCTCTTTTGCGGCCAACAAC GGTATTGAGGCGTTAACGCTGTATGCCTTTAGTAGTGAAAACTGGAACCGACCAGCGCAG GAAGTCAGTGCGTTAATGGAACTGTTTGTGTGGGCGCTCGATAGCGAAGTAAAAAGTCTG CACCGACATAACGTGCGTCTGCGTATTATTGGCGATACCAGTCGCTTTAACTCGCGTTTG CAAGAACGTATTCGTAAATCTGAAGCGCTAACAGCCGGGAATACCGGTCTGACGCTGAAT ATTGCGGCGAACTACGGTGGACGTTGGGATATAGTCCAGGGAGTCAGGCAACTGGCTGAA AAGGTGCAGCAAGGAAACCTGCAACCAGATCAGATAGATGAAGAGATGCTAAACCAGCAT GTCTGTATGCATGAACTGGCCCCTGTAGATTTAGTAATTAGGACTGGGGGGGAGCATCGC ATTAGTAACTTTTTGCTTTGGCAAATTGCCTATGCCGAACTTTACTTTACAGATGTTCTC TGGCCCGATTTCGATGAACAAGACTTTGAAGGGGCGTTAAATGCCTTTGCTAATCGAGAG CGTCGTTTCGGCGGCACCGAGCCCGGTGATGAAACAGCCTGA PF01255 Prenyltransf function transferase activity function catalytic activity process metabolism process physiological process "
drug:[2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE	" experimental This compound belongs to the anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Anthracenes Organic Compounds Benzenoids Acenes and Derivatives Anthracenes Benzene and Substituted Derivatives Enolates Organic Peroxides Carboxylic Acids Polyamines benzene polyamine enolate organic peroxide carboxylic acid carboxylic acid derivative logP 3.67 ALOGPS logS -4.3 ALOGPS Water Solubility 1.44e-02 g/l ALOGPS logP 3.31 ChemAxon IUPAC Name 3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid ChemAxon Traditional IUPAC Name 3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid ChemAxon Molecular Weight 296.3172 ChemAxon Monoisotopic Weight 296.104859 ChemAxon SMILES C[C@@]12OO[C@@](CCC(O)=O)(C3=CC=CC=C13)C1=C2C=CC=C1 ChemAxon Molecular Formula C18H16O4 ChemAxon InChI InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+ ChemAxon InChIKey InChIKey=IOWYALZFEJOVHO-HDICACEKSA-N ChemAxon Polar Surface Area (PSA) 55.76 ChemAxon Refractivity 80.24 ChemAxon Polarizability 30.86 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.12 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 446966 PubChem Substance 99444803 ChemSpider 21542399 PDB OX1 BE0002815 Ig gamma-1 chain C region Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ig gamma-1 chain C region IGHG1 14q32.33 None 8.31 36106.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:5525 GenAtlas IGHG1 UniProtKB P01857 UniProt Accession IGHG1_HUMAN >Ig gamma-1 chain C region ASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSS GLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGG PSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYN STYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDE LTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRW QQGNVFSCSVMHEALHNHYTQKSLSLSPGK PF07654 C1-set "
drug:[2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA	" experimental This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Phenylpyrroles Pyrrolopyridines Phenols and Derivatives Pyridines and Derivatives Polyamines Enols pyrrolopyridine phenol derivative pyridine substituted pyrrole pyrrole enol polyamine amine organonitrogen compound logP 2.69 ALOGPS logS -4.8 ALOGPS Water Solubility 5.60e-03 g/l ALOGPS logP 2.16 ChemAxon IUPAC Name {[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}urea ChemAxon Traditional IUPAC Name [3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methylurea ChemAxon Molecular Weight 358.3932 ChemAxon Monoisotopic Weight 358.14297584 ChemAxon SMILES NC(=O)NCC1=CC(=CC=C1)C1=C(O)C(=CC=C1)C1=CC2=C(N1)C=CN=C2 ChemAxon Molecular Formula C21H18N4O2 ChemAxon InChI InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27) ChemAxon InChIKey InChIKey=SRPOHNDQBDHONJ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 104.03 ChemAxon Refractivity 103.71 ChemAxon Polarizability 38.95 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.42 ChemAxon pKa (strongest basic) 8.22 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 15942655 PubChem Substance 99443718 ChemSpider 13085324 PDB 7NH BE0000333 Coagulation factor VII Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Coagulation factor VII Involved in calcium ion binding Initiates the extrinsic pathway of blood coagulation. Serine protease that circulates in the blood in a zymogen form. Factor VII is converted to factor VIIa by factor Xa, factor XIIa, factor IXa, or thrombin by minor proteolysis. In the presence of tissue factor and calcium ions, factor VIIa then converts factor X to factor Xa by limited proteolysis. Factor VIIa will also convert factor IX to factor IXa in the presence of tissue factor and calcium F7 13q34 Cytoplasmic None 7.23 51594.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3544 GenAtlas F7 GeneCards F7 GenBank Gene Database M13232 GenBank Protein Database 182801 UniProtKB P08709 UniProt Accession FA7_HUMAN Coagulation factor VII precursor EC 3.4.21.21 Eptacog alfa Proconvertin Serum prothrombin conversion accelerator SPCA >Coagulation factor VII precursor MVSQALRLLCLLLGLQGCLAAGGVAKASGGETRDMPWKPGPHRVFVTQEEAHGVLHRRRR ANAFLEELRPGSLERECKEEQCSFEEAREIFKDAERTKLFWISYSDGDQCASSPCQNGGS CKDQLQSYICFCLPAFEGRNCETHKDDQLICVNENGGCEQYCSDHTGTKRSCRCHEGYSL LADGVSCTPTVEYPCGKIPILEKRNASKPQGRIVGGKVCPKGECPWQVLLLVNGAQLCGG TLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTN HDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVL NVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTG IVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP >1401 bp ATGGTCTCCCAGGCCCTCAGGCTCCTCTGCCTTCTGCTTGGGCTTCAGGGCTGCCTGGCT GCAGGCGGGGTCGCTAAGGCCTCAGGAGGAGAAACACGGGACATGCCGTGGAAGCCGGGG CCTCACAGAGTCTTCGTAACCCAGGAGGAAGCCCACGGCGTCCTGCACCGGCGCCGGCGC GCCAACGCGTTCCTGGAGGAGCTGCGGCCGGGCTCCCTGGAGAGGGAGTGCAAGGAGGAG CAGTGCTCCTTCGAGGAGGCCCGGGAGATCTTCAAGGACGCGGAGAGGACGAAGCTGTTC TGGATTTCTTACAGTGATGGGGACCAGTGTGCCTCAAGTCCATGCCAGAATGGGGGCTCC TGCAAGGACCAGCTCCAGTCCTATATCTGCTTCTGCCTCCCTGCCTTCGAGGGCCGGAAC TGTGAGACGCACAAGGATGACCAGCTGATCTGTGTGAACGAGAACGGCGGCTGTGAGCAG TACTGCAGTGACCACACGGGCACCAAGCGCTCCTGTCGGTGCCACGAGGGGTACTCTCTG CTGGCAGACGGGGTGTCCTGCACACCCACAGTTGAATATCCATGTGGAAAAATACCTATT CTAGAAAAAAGAAATGCCAGCAAACCCCAAGGCCGAATTGTGGGGGGCAAGGTGTGCCCC AAAGGGGAGTGTCCATGGCAGGTCCTGTTGTTGGTGAATGGAGCTCAGTTGTGTGGGGGG ACCCTGATCAACACCATCTGGGTGGTCTCCGCGGCCCACTGTTTCGACAAAATCAAGAAC TGGAGGAACCTGATCGCGGTGCTGGGCGAGCACGACCTCAGCGAGCACGACGGGGATGAG CAGAGCCGGCGGGTGGCGCAGGTCATCATCCCCAGCACGTACGTCCCGGGCACCACCAAC CACGACATCGCGCTGCTCCGCCTGCACCAGCCCGTGGTCCTCACTGACCATGTGGTGCCC CTCTGCCTGCCCGAACGGACGTTCTCTGAGAGGACGCTGGCCTTCGTGCGCTTCTCATTG GTCAGCGGCTGGGGCCAGCTGCTGGACCGTGGCGCCACGGCCCTGGAGCTCATGGTGCTC AACGTGCCCCGGCTGATGACCCAGGACTGCCTGCAGCAGTCACGGAAGGTGGGAGACTCC CCAAATATCACGGAGTACATGTTCTGTGCCGGCTACTCGGATGGCAGCAAGGACTCCTGC AAGGGGGACAGTGGAGGCCCACATGCCACCCACTACCGGGGCACGTGGTACCTGACGGGC ATCGTCAGCTGGGGCCAGGGCTGCGCAACCGTGGGCCACTTTGGGGTGTACACCAGGGTC TCCCAGTACATCGAGTGGCTGCAAAAGCTCATGCGCTCAGAGCCACGCCCAGGAGTCCTC CTGCGAGCCCCATTTCCCTAG PF00008 EGF PF00594 Gla PF00089 Trypsin component extracellular region function endopeptidase activity function ion binding function serine-type endopeptidase activity function cation binding function binding function catalytic activity function calcium ion binding function hydrolase activity function peptidase activity process macromolecule metabolism process proteolysis process protein metabolism process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis process blood coagulation process metabolism BE0001178 Tissue factor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tissue factor Initiates blood coagulation by forming a complex with circulating factor VII or VIIa. The [TF:VIIa] complex activates factors IX or X by specific limited protolysis. TF plays a role in normal hemostasis by initiating the cell-surface assembly and propagation of the coagulation protease cascade F3 1p22-p21 Membrane; single-pass type I membrane protein 252-274 7.09 33068.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3541 GenAtlas F3 GeneCards F3 GenBank Gene Database M16553 GenBank Protein Database 339504 UniProtKB P13726 UniProt Accession TF_HUMAN CD142 antigen Coagulation factor III TF Thromboplastin Tissue factor precursor >Tissue factor precursor METPAWPRVPRPETAVARTLLLGWVFAQVAGASGTTNTVAAYNLTWKSTNFKTILEWEPK PVNQVYTVQISTKSGDWKSKCFYTTDTECDLTDEIVKDVKQTYLARVFSYPAGNVESTGS AGEPLYENSPEFTPYLETNLGQPTIQSFEQVGTKVNVTVEDERTLVRRNNTFLSLRDVFG KDLIYTLYYWKSSSSGKKTAKTNTNEFLIDVDKGENYCFSVQAVIPSRTVNRKSTDSPVE CMGQEKGEFREIFYIIGAVVFVVIILVIILAISLHKCRKAGVGQSWKENSPLNVS >888 bp ATGGAGACCCCTGCCTGGCCCCGGGTCCCGCGCCCCGAGACCGCCGTCGCTCGGACGCTC CTGCTCGGCTGGGTCTTCGCCCAGGTGGCCGGCGCTTCAGGCACTACAAATACTGTGGCA GCATATAATTTAACTTGGAAATCAACTAATTTCAAGACAATTTTGGAGTGGGAACCCAAA CCCGTCAATCAAGTCTACACTGTTCAAATAAGCACTAAGTCAGGAGATTGGAAAAGCAAA TGCTTTTACACAACAGACACAGAGTGTGACCTCACCGACGAGATTGTGAAGGATGTGAAG CAGACGTACTTGGCACGGGTCTTCTCCTACCCGGCAGGGAATGTGGAGAGCACCGGTTCT GCTGGGGAGCCTCTGTATGAGAACTCCCCAGAGTTCACACCTTACCTGGAGACAAACCTC GGACAGCCAACAATTCAGAGTTTTGAACAGGTGGGAACAAAAGTGAATGTGACCGTAGAA GATGAACGGACTTTAGTCAGAAGGAACAACACTTTCCTAAGCCTCCGGGATGTTTTTGGC AAGGACTTAATTTATACACTTTATTATTGGAAATCTTCAAGTTCAGGAAAGAAAACAGCC AAAACAAACACTAATGAGTTTTTGATTGATGTGGATAAAGGAGAAAACTACTGTTTCAGT GTTCAAGCAGTGATTCCCTCCCGAACAGTTAACCGGAAGAGTACAGACAGCCCGGTAGAG TGTATGGGCCAGGAGAAAGGGGAATTCAGAGAAATATTCTACATCATTGGAGCTGTGGCA TTTGTGGTCATCATCCTTGTCATCATCCTGGCTATATCTCTACACAAGTGTAGAAAGGCA GGAGTGGGGCAGAGCTGGAAGGAGAACTCCCCACTGAATGTTTCATAA PF01108 Tissue_fac component cell component intrinsic to membrane component integral to membrane component membrane process hemostasis process blood coagulation process physiological process process organismal physiological process process regulation of body fluids "
drug:[2(Formyl-Hydroxy-Amino)-Ethyl]-Phosphonic Acid	" experimental This compound belongs to the organic phosphonic acids. These are organic compounds containing phosphonic acid. Organic Phosphonic Acids Organic Compounds Organophosphorus Compounds Organic Phosphonic Acids and Derivatives Organic Phosphonic Acids Polyamines Carboxylic Acids and Derivatives carboxylic acid derivative polyamine amine organonitrogen compound logP -1.2 ALOGPS logS -0.9 ALOGPS Water Solubility 2.15e+01 g/l ALOGPS logP -2.4 ChemAxon IUPAC Name [2-(N-hydroxyformamido)ethyl]phosphonic acid ChemAxon Traditional IUPAC Name 2-(N-hydroxyformamido)ethylphosphonic acid ChemAxon Molecular Weight 169.0731 ChemAxon Monoisotopic Weight 169.014008883 ChemAxon SMILES ON(CCP(O)(O)=O)C=O ChemAxon Molecular Formula C3H8NO5P ChemAxon InChI InChI=1S/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9) ChemAxon InChIKey InChIKey=NBAIGNUEKZLOMI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 98.07 ChemAxon Refractivity 31.97 ChemAxon Polarizability 13.13 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.79 ChemAxon pKa (strongest basic) -5.7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 446273 PubChem Substance 46504457 PDB 129 BE0003844 Triosephosphate isomerase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Triosephosphate isomerase Carbohydrate transport and metabolism D-glyceraldehyde 3-phosphate = glycerone phosphate TPI1 12p13 None 6.91 26669.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:12009 GeneCards TPI1 GenBank Gene Database M10036 GenBank Protein Database 339841 UniProtKB P60174 UniProt Accession TPIS_HUMAN TIM Triose-phosphate isomerase >Triosephosphate isomerase MAPSRKFFVGGNWKMNGRKQSLGELIGTLNAAKVPADTEVVCAPPTAYIDFARQKLDPKI AVAAQNCYKVTNGAFTGEISPGMIKDCGATWVVLGHSERRHVFGESDELIGQKVAHALAE GLGVIACIGEKLDEREAGITEKVVFEQTKVIADNVKDWSKVVLAYEPVWAIGTGKTATPQ QAQEVHEKLRGWLKSNVSDAVAQSTRIIYGGSVTGATCKELASQPDVDGFLVGGASLKPE FVDIINAKQ >750 bp GCGACACTGACCTTCAGCGCCTCGGCTCGGCCATGGCGCCCTCCAGGAAGTTCTTCGTTG GGGGAAACTGGAAGATGAACGGGCGGAAGCAGAGTCTGGGGGAGCTCATCGGCACTCTGA ACGCGGCCAAGGTGCCGGCCGACACCGAGGTGGTTTGTGCTCCCCCTACTGCCTATATCG ACTTCGCCCGGCAGAAGCTAGATCCCAAGATTGCTGTGGCTGCGCAGAACTGCTACAAAG TGACTAATGGGGCTTTTACTGGGGAGATCAGCCCTGGCATGATCAAAGACTGCGGAGCCA CGTGGGTGGTCCTGGGACACTCAGAGAGAAGGCATGTCTTTGGGGAGTCAGATGAGCTGA TTGGGCAGAAAGTGGCCCATGCTCTGGCAGAGGGACTCGGAGTAATCGCCTGCATTGGGG AGAAGCTAGATGAAAGGGAAGCTGGCATCACTGAGAAGGTTGTTTTCGAGCAGACAAAGG TCATCGCAGATAACGTGAAGGACTGGAGCAAGGTCGTCCTCGCCTATGAGCCTGTGTGGG CCATTGGTACTGGCAAGACTGCAACACCCCAACAGGCCCAGGAAGTACACGAGAAGCTCC GAGGATGGCTGAAGTCCAACGTCTCTGATGCGGTGGCTCAGAGCACCCGTATCATTTATG GAGGCTCTGTGACTGGGGCAACCTGCAAGGAGCTGGCCAGCCAGCCTGATGTGGATGGCT TCCTTGTGGGTGGTGCTTCCCTCAAGCCCG PF00121 TIM function intramolecular oxidoreductase activity, interconverting aldoses and ketoses function triose-phosphate isomerase activity function catalytic activity function isomerase activity function intramolecular oxidoreductase activity process physiological process process metabolism "
drug:[2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues N-acyl-alpha Amino Acids Alpha Amino Acid Amides N-acyl Amines Phenylpropylamines Amphetamines and Derivatives Secondary Carboxylic Acid Amides Carboxylic Acids Enolates Polyamines Alkylthiols n-acyl-alpha amino acid or derivative n-acyl-alpha-amino acid alpha-amino acid amide n-acyl-amine phenylpropylamine amphetamine or derivative alpha-amino acid or derivative benzene carboxamide group secondary carboxylic acid amide alkylthiol enolate carboxylic acid polyamine amine organonitrogen compound logP 3.23 ALOGPS logS -4.6 ALOGPS Water Solubility 1.04e-02 g/l ALOGPS logP 3.01 ChemAxon IUPAC Name (2S)-2-[(2S)-3-phenyl-2-[(2S)-2-sulfanylheptanamido]propanamido]propanoic acid ChemAxon Traditional IUPAC Name (2S)-2-[(2S)-3-phenyl-2-[(2S)-2-sulfanylheptanamido]propanamido]propanoic acid ChemAxon Molecular Weight 380.502 ChemAxon Monoisotopic Weight 380.176978084 ChemAxon SMILES [H][C@@](C)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)[C@@]([H])(S)CCCCC)C(O)=O ChemAxon Molecular Formula C19H28N2O4S ChemAxon InChI InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1 ChemAxon InChIKey InChIKey=GOIYKVXXGCPHQU-BPUTZDHNSA-N ChemAxon Polar Surface Area (PSA) 95.5 ChemAxon Refractivity 102.51 ChemAxon Polarizability 41.19 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.83 ChemAxon pKa (strongest basic) -3.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289469 PubChem Substance 46505753 ChemSpider 4451431 PDB TI1 BE0001346 Thermolysin Geobacillus stearothermophilus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Thermolysin Amino acid transport and metabolism Extracellular zinc metalloprotease nprS Secreted protein None 6.15 60617.0 Geobacillus stearothermophilus GenBank Gene Database M34237 GenBank Protein Database 143254 UniProtKB P43133 UniProt Accession THER_GEOSE Bacillolysin precursor EC 3.4.24.28 Neutral protease >Bacillolysin precursor MKRKMKMKLVRFGLAAGLAAQVFFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSP EELVYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTAHV KDGTLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEF VVYVNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTS TVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFAS YDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDG DGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPD WEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLIS QGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVAS VKQAFDAVGVK >1656 bp ATGAAAAGGAAAATGAAAATGAAATTAGTACGTTTTGGTCTTGCAGCAGGACTAGCGGCC CAAGTATTTTTTTTACCTTACAATGCGCTGGCTTCAACGGAACACGTTACATGGAACCAA CAATTTCAAACCCCTCAATTCATCTCCGGTGATCTGCTGAAAGTGAATGGCACATCCCCA GAAGAACTCGTCTATCAATATGTTGAAAAAAACGAAAACAAGTTTAAATTTCATGAAAAC GCTAAGGATACTCTACAATTGAAAGAAAAGAAAAATGATAACCTTGGTTTTACGTTTATG CGCTTCCAACAAACGTATAAAGGGATTCCTGTGTTTGGAGCAGTAGTAACTGCGCACGTG AAAGATGGCACGCTGACGGCGCTATCAGGGACACTGATTCCGAATTTGGACACGAAAGGA TCCTTAAAAAGCGGGAAGAAATTGAGTGAGAAACAAGCGCGTGACATTGCTGAAAAAGAT TTAGTGGCAAATGTAACAAAGGAAGTACCGGAATATGAACAGGGAAAAGACACCGAGTTT GTTGTTTATGTCAATGGGGACGAGGCTTCTTTAGCGTACGTTGTCAATTTAAACTTTTTA ACTCCTGAACCAGGAAACTGGCTGTATATCATTGATGCCGTAGACGGAAAAATTTTAAAT AAATTTAACCAACTTGACGCCGCAAAACCAGGTGATGTGAAGTCGATAACAGGAACATCA ACTGTCGGAGTGGGAAGAGGAGTACTTGGTGATCAAAAAAATATTAATACAACCTACTCT ACGTACTACTATTTACAAGATAATACGCGTGGAAATGGGATTTTCACGTATGATGCGAAA TACCGTACGACATTGCCGGGAAGCTTATGGGCAGATGCAGATAACCAATTTTTTGCGAGC TATGATGCTCCAGCGGTTGATGCTCATTATTACGCTGGTGTGACATATGACTACTATAAA AATGTTCATAACCGTCTCAGTTACGACGGAAATAATGCAGCTATTAGATCATCCGTTCAT TATAGCCAAGGCTATAATAACGCATTTTGGAACGGTTCGCAAATGGTGTATGGCGATGGT GATGGTCAAACATTTATTCCACTTTCTGGTGGTATTGATGTGGTCGCACATGAGTTAACG CATGCGGTAACCGATTATACAGCCGGACTCATTTATCAAAACGAATCTGGTGCAATTAAT GAGGCAATATCTGATATTTTTGGAACGTTAGTCGAATTTTACGCTAACAAAAATCCAGAT TGGGAAATTGGAGAGGATGTGTATACACCTGGTATTTCAGGGGATTCGCTCCGTTCGATG TCCGATCCGGCAAAGTATGGTGATCCAGATCACTATTCAAAGCGCTATACAGGCACGCAA GATAATGGCGGGGTTCATATCAATAGCGGAATTATCAACAAAGCCGCTTATTTGATTAGC CAAGGCGGTACGCATTACGGTGTGAGTGTTGTCGGAATCGGACGCGATAAATTGGGGAAA ATTTTCTATCGTGCATTAACGCAATATTTAACACCAACGTCCAACTTTAGCCAACTTCGT GCTGCCGCTGTTCAATCAGCCACTGACTTGTACGGTTCGACAAGCCAGGAAGTCGCTTCT GTGAAGCAGGCCTTTGATGCGGTAGGGGTGAAATAA PF07504 FTP PF03413 PepSY PF01447 Peptidase_M4 PF02868 Peptidase_M4_C component extracellular region function peptidase activity function catalytic activity function endopeptidase activity function hydrolase activity function metallopeptidase activity function ion binding function metalloendopeptidase activity function cation binding function transition metal ion binding function zinc ion binding function binding process physiological process process metabolism process proteolysis process macromolecule metabolism process protein metabolism process cellular protein metabolism BE0000266 Neprilysin Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Neprilysin Posttranslational modification, protein turnover, chaperones Thermolysin-like specificity, but is almost confined on acting on polypeptides of up to 30 amino acids. Biologically important in the destruction of opioid peptides such as Met- and Leu-enkephalins by cleavage of a Gly-Phe bond. Involved in the degradation of atrial natriuretic factor (ANF) MME 3q25.1-q25.2 Membrane; single-pass type II membrane protein 28-50 5.43 85384.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7154 GenAtlas MME GeneCards MME GenBank Gene Database X07166 GenBank Protein Database 34758 UniProtKB P08473 UniProt Accession NEP_HUMAN Atriopeptidase CALLA CD10 antigen Common acute lymphocytic leukemia antigen EC 3.4.24.11 Enkephalinase NEP Neutral endopeptidase Neutral endopeptidase 24.11 >Neprilysin GKSESQMDITDINTPKPKKKQRWTPLEISLSVLVLLLTIIAVTMIALYATYDDGICKSSD CIKSAARLIQNMDATTEPCTDFFKYACGGWLKRNVIPETSSRYGNFDILRDELEVVLKDV LQEPKTEDIVAVQKAKALYRSCINESAIDSRGGEPLLKLLPDIYGWPVATENWEQKYGAS WTAEKAIAQLNSKYGKKVLINLFVGTDDKNSVNHVIHIDQPRLGLPSRDYYECTGIYKEA CTAYVDFMISVARLIRQEERLPIDENQLALEMNKVMELEKEIANATAKPEDRNDPMLLYN KMTLAQIQNNFSLEINGKPFSWLNFTNEIMSTVNISITNEEDVVVYAPEYLTKLKPILTK YSARDLQNLMSWRFIMDLVSSLSRTYKESRNAFRKALYGTTSETATWRRCANYVNGNMEN AVGRLYVEAAFAGESKHVVEDLIAQIREVFIQTLDDLTWMDAETKKRAEEKALAIKERIG YPDDIVSNDNKLNNEYLELNYKEDEYFENIIQNLKFSQSKQLKKLREKVDKDEWISGAAV VNAFYSSGRNQIVFPAGILQPPFFSAQQSNSLNYGGIGMVIGHEITHGFDDNGRNFNKDG DLVDWWTQQSASNFKEQSQCMVYQYGNFSWDLAGGQHLNGINTLGENIADNGGLGQAYRA YQNYIKKNGEEKLLPGLDLNHKQLFFLNFAQVWCGTYRPEYAVNSIKTDVHSPGNFRIIG TLQNSAEFSEAFHCRKNSYMNPEKKCRVW >2232 bp ATGGATATAACTGATATCAACACTCCAAAGCCAAAGAAGAAACAGCGATGGACTCCACTG GAGATCAGCCTCTCGGTCCTTGTCCTGCTCCTCACCATCATAGCTGTGACAATGATCGCA CTCTATGCAACCTACGATGATGGTATTTGCAAGTCATCAGACTGCATAAAATCAGCTGCT CGACTGATCCAAAACATGGATGCCACCACTGAGCCTTGTACAGACTTTTTCAAATATGCT TGCGGAGGCTGGTTGAAACGTAATGTCATTCCCGAGACCAGCTCCCGTTACGGCAACTTT GACATTTTAAGAGATGAACTAGAAGTCGTTTTGAAAGATGTCCTTCAAGAACCCAAAACT GAAGATATAGTAGCAGTGCAGAAAGCAAAAGCATTGTACAGGTCTTGTATAAATGAATCT GCTATTGATAGCAGAGGTGGAGAACCTCTACTCAAACTGTTACCAGACATATATGGGTGG CCAGTAGCAACAGAAAACTGGGAGCAAAAATATGGTGCTTCTTGGACAGCTGAAAAAGCT ATTGCACAACTGAATTCTAAATATGGGAAAAAAGTCCTTATTAATTTGTTTGTTGGCACT GATGATAAGAATTCTGTGAATCATGTAATTCATATTGACCAACCTCGACTTGGCCTCCCT TCTAGAGATTACTATGAATGCACTGGAATCTATAAAGAGGCTTGTACAGCATATGTGGAT TTTATGATTTCTGTGGCCAGATTGATTCGTCAGGAAGAAAGATTGCCCATCGATGAAAAC CAGCTTGCTTTGGAAATGAATAAAGTTATGGAATTGGAAAAAGAAATTGCCAATGCTACG GCTAAACCTGAAGATCGAAATGATCCAATGCTTCTGTATAACAAGATGACATTGGCCCAG ATCCAAAATAACTTTTCACTAGAGATCAATGGGAAGCCATTCAGCTGGTTGAATTTCACA AATGAAATCATGTCAACTGTGAATATTAGTATTACAAATGAGGAAGATGTGGTTGTTTAT GCTCCAGAATATTTAACCAAACTTAAGCCCATTCTTACCAAATATTCTGCCAGAGATCTT CAAAATTTAATGTCCTGGAGATTCATAATGGATCTTGTAAGCAGCCTCAGCCGAACCTAC AAGGAGTCCAGAAATGCTTTCCGCAAGGCCCTTTATGGTACAACCTCAGAAACAGCAACT TGGAGACGTTGTGCAAACTATGTCAATGGGAATATGGAAAATGCTGTGGGGAGGCTTTAT GTGGAAGCAGCATTTGCTGGAGAGAGTAAACATGTGGTCGAGGATTTGATTGCACAGATC CGAGAAGTTTTTATTCAGACTTTAGATGACCTCACTTGGATGGATGCCGAGACAAAAAAG AGAGCTGAAGAAAAGGCCTTAGCAATTAAAGAAAGGATCGGCTATCCTGATGACATTGTT TCAAATGATAACAAACTGAATAATGAGTACCTCGAGTTGAACTACAAAGAAGATGAATAC TTCGAGAACATAATTCAAAATTTGAAATTCAGCCAAAGTAAACAACTGAAGAAGCTCCGA GAAAAGGTGGACAAAGATGAGTGGATAAGTGGAGCAGCTGTAGTCAATGCATTTTACTCT TCAGGAAGAAATCAGATAGTCTTCCCAGCCGGCATTCTGCAGCCCCCCTTCTTTAGTGCC CAGCAGTCCAACTCATTGAACTATGGGGGCATCGGCATGGTCATAGGACACGAAATCACC CATGGCTTCGATGACAATGGCAGAAACTTTAACAAAGATGGAGACCTCGTTGACTGGTGG ACTCAACAGTCTGCAAGTAACTTTAAGGAGCAATCCCAGTGCATGGTGTATCAGTATGGA AACTTTTCCTGGGACCTGGCAGGTGGACAGCACCTTAATGGAATTAATACACTGGGAGAA AACATTGCTGATAATGGAGGTCTTGGTCAAGCATACAGAGCCTATCAGAATTATATTAAA AAGAATGGCGAAGAAAAATTACTTCCTGGACTTGACCTAAATCACAAACAACTATTTTTC TTGAACTTTGCACAGGTGTGGTGTGGAACCTATAGGCCAGAGTATGCGGTTAACTCCATT AAAACAGATGTGCACAGTCCAGGCAATTTCAGGATTATTGGGACTTTGCAGAACTCTGCA GAGTTTTCAGAAGCCTTTCACTGCCGCAAGAATTCATACATGAATCCAGAAAAGAAGTGC CGGGTTTGGTGA PF01431 Peptidase_M13 PF05649 Peptidase_M13_N component cell component membrane function ion binding function metallopeptidase activity function cation binding function metalloendopeptidase activity function transition metal ion binding function neprilysin activity function zinc ion binding function binding function catalytic activity function peptidase activity function hydrolase activity function endopeptidase activity process physiological process process protein metabolism process cellular protein metabolism process metabolism process macromolecule metabolism process proteolysis BE0003783 Thermolysin Bacillus thermoproteolyticus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Thermolysin Amino acid transport and metabolism Extracellular zinc metalloprotease npr Secreted None 5.63 60103.5 Bacillus thermoproteolyticus GeneCards npr GenBank Gene Database X76986 GenBank Protein Database 441267 UniProtKB P00800 UniProt Accession THER_BACTH Thermostable neutral proteinase >Thermolysin MKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSPEEL VYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTSHVKDG TLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEFVVY VNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTSTVG VGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDA PAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQ TFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEI GEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGG THYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQ AFDAVGVK >1647 bp ATGAAAATGAAAATGAAATTAGCATCGTTTGGTCTTGCAGCAGGACTAGCGGCCCAAGTA TTTTTACCTTACAATGCGCTGGCTTCAACGGAACACGTTACATGGAACCAACAATTTCAA ACCCCTCAATTCATCTCCGGTGATCTGCTGAAAGTGAATGGCACATCCCCAGAAGAACTC GTCTATCAATATGTTGAAAAAAACGAAAACAAGTTTAAATTTCATGAAAACGCTAAGGAT ACTCTACAATTGAAAGAAAAGAAAAATGATAACCTTGGTTTTACGTTTATGCGCTTCCAA CAAACGTATAAAGGGATTCCTGTGTTTGGAGCAGTAGTAACGTCGCACGTGAAAGATGGC ACGCTGACGGCGCTATCAGGGACACTGATTCCGAATTTGGACACGAAAGGATCCTTAAAA AGCGGGAAGAAATTGAGTGAGAAACAAGCGCGTGACATTGCTGAAAAAGATTTAGTGGCA AATGTAACAAAGGAAGTACCGGAATATGAACAGGGAAAAGACACCGAGTTTGTTGTTTAT GTCAATGGGGACGAGGCTTCTTTAGCGTACGTTGTCAATTTAAACTTTTTAACTCCTGAA CCAGGAAACTGGCTGTATATCATTGATGCCGTAGACGGAAAAATTTTAAATAAATTTAAC CAACTTGACGCCGCAAAACCAGGTGATGTGAAGTCGATAACAGGAACATCAACTGTCGGA GTGGGAAGAGGAGTACTTGGTGATCAAAAAAATATTAATACAACCTACTCTACGTACTAC TATTTACAAGATAATACGCGTGGAAATGGGATTTTCACGTATGATGCGAAATACCGTACG ACATTGCCGGGAAGCTTATGGGCAGATGCAGATAACCAATTTTTTGCGAGCTATGATGCT CCAGCGGTTGATGCTCATTATTACGCTGGTGTGACATATGACTACTATAAAAATGTTCAT AACCGTCTCAGTTACGACGGAAATAATGCAGCTATTAGATCATCCGTTCATTATAGCCAA GGCTATAATAACGCATTTTGGAACGGTTCGCAAATGGTGTATGGCGATGGTGATGGTCAA ACATTTATTCCACTTTCTGGTGGTATTGATGTGGTCGCACATGAGTTAACGCATGCGGTA ACCGATTATACAGCCGGACTCATTTATCAAAACGAATCTGGTGCAATTAATGAGGCAATG TCTGATATTTTTGGAACGTTAGTCAAATTTTACGCTAACAAAAATCCAGATTGGGAAATT GGAGAGGATGTGTATACACCTGGTATTTCAGGGGATTCGCTCCGTTCGATGTCCGATCCG GCAAAGTATGGTGATCCAGATCACTATTCAAAGCGCTATACAGGCACGCAAGATAATGGC GGGGTTCATATCAATAGCGGAATTATCAACAAAGCCGCTTATTTGATTAGCCAAGGCGGT ACGCATTACGGTGTGAGTGTTGTCGGAATCGGACGCGATAAATTGGGGAAAATTTTCTAT CGTGCATTAACGCAATATTTAACACCAACGTCCAACTTTAGCCAACTTCGTGCTGCCGCT GTTCAATCAGCCACTGACTTGTACGGTTCGACAAGCCAGGAAGTCGCTTCTGTGAAGCAG GCCTTTGATGCGGTAGGGGTGAAATAA PF07504 FTP PF03413 PepSY PF01447 Peptidase_M4 PF02868 Peptidase_M4_C component extracellular region function peptidase activity function catalytic activity function endopeptidase activity function hydrolase activity function metallopeptidase activity function ion binding function metalloendopeptidase activity function cation binding function transition metal ion binding function zinc ion binding function binding process physiological process process metabolism process proteolysis process macromolecule metabolism process protein metabolism process cellular protein metabolism "
drug:[2,4,6-Triisopropyl-Phenylsulfonyl-L-[3-Amidino-Phenylalanine]]-Piperazine-N'-Beta-Alanine	" experimental This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. Alpha Amino Acid Amides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Beta Amino Acids and Derivatives Benzenesulfonamides Amphetamines and Derivatives Phenylpropylamines Cumenes Piperazines Diazinanes Tertiary Carboxylic Acid Amides Sulfonyls Sulfonamides Tertiary Amines Polyamines Carboxamidines Enolates Carboxylic Acids Monoalkylamines phenylpropylamine benzenesulfonamide amphetamine or derivative cumene 1,4-diazinane piperazine benzene sulfonyl sulfonamide tertiary carboxylic acid amide sulfonic acid derivative carboxamide group tertiary amine carboxylic acid polyamine enolate carboxylic acid amidine amidine primary aliphatic amine amine organonitrogen compound primary amine logP 2.15 ALOGPS logS -4.8 ALOGPS Water Solubility 8.71e-03 g/l ALOGPS logP 2.77 ChemAxon IUPAC Name 3-[(2R)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-{[2,4,6-tris(propan-2-yl)benzene]sulfonamido}propyl]benzene-1-carboximidamide ChemAxon Traditional IUPAC Name 3-[(2R)-3-[4-(3-aminopropanoyl)piperazin-1-yl]-3-oxo-2-(2,4,6-triisopropylbenzenesulfonamido)propyl]benzenecarboximidamide ChemAxon Molecular Weight 612.826 ChemAxon Monoisotopic Weight 612.345774744 ChemAxon SMILES CC(C)C1=CC(C(C)C)=C(C(=C1)C(C)C)S(=O)(=O)N[C@H](CC1=CC=CC(=C1)C(N)=N)C(=O)N1CCN(CC1)C(=O)CCN ChemAxon Molecular Formula C32H48N6O4S ChemAxon InChI InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m1/s1 ChemAxon InChIKey InChIKey=WATXEHGLYJKXOF-MUUNZHRXSA-N ChemAxon Polar Surface Area (PSA) 162.68 ChemAxon Refractivity 182.55 ChemAxon Polarizability 67.7 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 10.56 ChemAxon pKa (strongest basic) 11.51 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936909 PubChem Substance 46507576 BindingDB 23869 PDB UKP BE0000895 Urokinase-type plasminogen activator Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Urokinase-type plasminogen activator Involved in chemotaxis and signal transduction activity Specifically cleave the zymogen plasminogen to form the active enzyme plasmin PLAU 10q24 Secreted protein None 8.48 48526.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9052 GenAtlas PLAU GeneCards PLAU GenBank Gene Database X02419 GenBank Protein Database 1834524 UniProtKB P00749 UniProt Accession UROK_HUMAN EC 3.4.21.73 U-plasminogen activator uPA Urokinase-type plasminogen activator precursor >Urokinase-type plasminogen activator precursor MRALLARLLLCVLVVSDSKGSNELHQVPSNCDCLNGGTCVSNKYFSNIHWCNCPKKFGGQ HCEIDKSKTCYEGNGHFYRGKASTDTMGRPCLPWNSATVLQQTYHAHRSDALQLGLGKHN YCRNPDNRRRPWCYVQVGLKPLVQECMVHDCADGKKPSSPPEELKFQCGQKTLRPRFKII GGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLG RSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICL PSMYNDPQFGTSCEITGFGKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKML CAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIR SHTKEENGLAL >1296 bp ATGAGAGCCCTGCTGGCGCGCCTGCTTCTCTGCGTCCTGGTCGTGAGCGACTCCAAAGGC AGCAATGAACTTCATCAAGTTCCATCGAACTGTGACTGTCTAAATGGAGGAACATGTGTG TCCAACAAGTACTTCTCCAACATTCACTGGTGCAACTGCCCAAAGAAATTCGGAGGGCAG CACTGTGAAATAGATAAGTCAAAAACCTGCTATGAGGGGAATGGTCACTTTTACCGAGGA AAGGCCAGCACTGACACCATGGGCCGGCCCTGCCTGCCCTGGAACTCTGCCACTGTCCTT CAGCAAACGTACCATGCCCACAGATCTGATGCTCTTCAGCTGGGCCTGGGGAAACATAAT TACTGCAGGAACCCAGACAACCGGAGGCGACCCTGGTGCTATGTGCAGGTGGGCCTAAAG CCGCTTGTCCAAGAGTGCATGGTGCATGACTGCGCAGATGGAAAAAAGCCCTCCTCTCCT CCAGAAGAATTAAAATTTCAGTGTGGCCAAAAGACTCTGAGGCCCCGCTTTAAGATTATT GGGGGAGAATTCACCACCATCGAGAACCAGCCCTGGTTTGCGGCCATCTACAGGAGGCAC CGGGGGGGCTCTGTCACCTACGTGTGTGGAGGCAGCCTCATGAGCCCTTGCTGGGTGATC AGCGCCACACACTGCTTCATTGATTACCCAAAGAAGGAGGACTACATCGTCTACCTGGGT CGCTCAAGGCTTAACTCCAACACGCAAGGGGAGATGAAGTTTGAGGTGGAAAACCTCATC CTACACAAGGACTACAGCGCTGACACGCTTGCTCACCACAACGACATTGCCTTGCTGAAG ATCCGTTCCAAGGAGGGCAGGTGTGCGCAGCCATCCCGGACTATACAGACCATCTGCCTG CCCTCGATGTATAACGATCCCCAGTTTGGCACAAGCTGTGAGATCACTGGCTTTGGAAAA GAGAATTCTACCGACTATCTCTATCCGGAGCAGCTGAAAATGACTGTTGTGAAGCTGATT TCCCACCGGGAGTGTCAGCAGCCCCACTACTACGGCTCTGAAGTCACCACCAAAATGCTG TGTGCTGCTGACCCACAGTGGAAAACAGATTCCTGCCAGGGAGACTCAGGGGGACCCCTC GTCTGTTCCCTCCAAGGCCGCATGACTTTGACTGGAATTGTGAGCTGGGGCCGTGGATGT GCCCTGAAGGACAAGCCAGGCGTCTACACGAGAGTCTCACACTTCTTACCCTGGATCCGC AGTCACACCAAGGAAGAGAATGGCCTGGCCCTCTGA PF00051 Kringle PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:[2-(1-Amino-2-Hydroxy-Propyl)-4-(1h-Indol-3-Ylmethylene)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde	" experimental logP 0.99 ALOGPS logS -3.4 ALOGPS Water Solubility 1.21e-01 g/l ALOGPS logP -0.59 ChemAxon IUPAC Name 2-[(4Z)-2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-(indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde ChemAxon Traditional IUPAC Name 2-[(4Z)-2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-(indol-3-ylmethylidene)-5-oxoimidazol-1-yl]acetaldehyde ChemAxon Molecular Weight 325.3419 ChemAxon Monoisotopic Weight 325.13006543 ChemAxon SMILES C[C@H](O)[C@@H](N)C1=N\C(=C/c2cnc3ccccc23)C(=O)N1CC=O ChemAxon Molecular Formula C17H17N4O3 ChemAxon InChI InChI=1S/C17H17N4O3/c1-10(23)15(18)16-20-14(17(24)21(16)6-7-22)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,7-10,15,23H,6,18H2,1H3/b14-8-/t10-,15+/m0/s1 ChemAxon InChIKey InChIKey=LSZBNIBVISMGSN-ZWUDRCEUSA-N ChemAxon Polar Surface Area (PSA) 108.88 ChemAxon Refractivity 88.56 ChemAxon Polarizability 34.11 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.52 ChemAxon pKa (strongest basic) 7.36 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936828 PubChem Substance 46508442 PDB CRF "
drug:[2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid	" experimental logP -0.55 ALOGPS logS -3.1 ALOGPS Water Solubility 3.16e-01 g/l ALOGPS logP -1.9 ChemAxon IUPAC Name 2-{2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-[(4-fluoroindol-3-yl)methyl]-5-hydroxy-1H-imidazol-1-yl}acetic acid ChemAxon Traditional IUPAC Name {2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-[(4-fluoroindol-3-yl)methyl]-5-hydroxyimidazol-1-yl}acetic acid ChemAxon Molecular Weight 361.3476 ChemAxon Monoisotopic Weight 361.131208289 ChemAxon SMILES C[C@@H](O)[C@@H](N)C1=NC(Cc2cnc3cccc(F)c23)=C(O)N1CC(O)=O ChemAxon Molecular Formula C17H18FN4O4 ChemAxon Polar Surface Area (PSA) 134.49 ChemAxon Refractivity 88.59 ChemAxon Polarizability 34.95 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.98 ChemAxon pKa (strongest basic) 7.61 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936186 PubChem Substance 46507810 PDB 4F3 "
drug:[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID	" experimental This compound belongs to the phenylbenzofurans. Phenylbenzofurans Organic Compounds Heterocyclic Compounds Benzofurans Phenylbenzofurans Dibenzofurans Benzene and Substituted Derivatives Furans Organic Phosphonic Acids Polyamines dibenzofuran benzene phosphonic acid derivative furan phosphonic acid polyamine logP 1.73 ALOGPS logS -3.8 ALOGPS Water Solubility 7.14e-02 g/l ALOGPS logP 2.47 ChemAxon IUPAC Name [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-1-phosphonoethyl]phosphonic acid ChemAxon Traditional IUPAC Name 1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-1-phosphonoethylphosphonic acid ChemAxon Molecular Weight 448.2996 ChemAxon Monoisotopic Weight 448.047690576 ChemAxon SMILES OC(CC1=CC(=CC=C1)C1=CC=CC2=C1OC1=C2C=CC=C1)(P(O)(O)=O)P(O)(O)=O ChemAxon Molecular Formula C20H18O8P2 ChemAxon InChI InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27) ChemAxon InChIKey InChIKey=BYVXAUZOTGITQZ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 148.43 ChemAxon Refractivity 109.59 ChemAxon Polarizability 41.28 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.69 ChemAxon pKa (strongest basic) -3.8 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16122553 PubChem Substance 99443881 ChemSpider 17279472 PDB B29 BE0003570 Geranylgeranyl pyrophosphate synthase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Geranylgeranyl pyrophosphate synthase Coenzyme transport and metabolism Catalyzes the trans-addition of the three molecules of IPP onto DMAPP to form geranylgeranyl pyrophosphate, an important precursor of carotenoids and geranylated proteins GGPS1 1q43 Cytoplasm None 6.06 34870.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:4249 GeneCards GGPS1 GenBank Gene Database AB017971 GenBank Protein Database 4520350 UniProtKB O95749 UniProt Accession GGPPS_HUMAN Dimethylallyltranstransferase Farnesyltranstransferase Geranylgeranyl diphosphate synthase Geranyltranstransferase GGPP synthetase GGPPSase >Geranylgeranyl pyrophosphate synthetase MEKTQETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIIIEVTEMLHNAS LLIDDIEDNSKLRRGFPVAHSIYGIPSVINSANYVYFLGLEKVLTLDHPDAVKLFTRQLL ELHQGQGLDIYWRDNYTCPTEEEYKAMVLQKTGGLFGLAVGLMQLFSDYKEDLKPLLNTL GLFFQIRDDYANLHSKEYSENKSFCEDLTEGKFSFPTIHAIWSRPESTQVQNILRQRTEN IDIKKYCVHYLEDVGSFEYTRNTLKELEAKAYKQIDARGGNPELVALVKHLSKMFKEENE PF00348 polyprenyl_synt process primary metabolism process lipid metabolism process cellular lipid metabolism process isoprenoid metabolism process isoprenoid biosynthesis process physiological process process metabolism BE0003350 Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) Involved in transferase activity Generates undecaprenyl pyrophosphate (UPP) from isopentenyl pyrophosphate (IPP). UPP is the precursor of glycosyl carrier lipid in the biosynthesis of bacterial cell wall polysaccharide components such as peptidoglycan and lipopolysaccharide uppS None 6.96 28444.0 Escherichia coli (strain K12) GenBank Gene Database U00096 UniProtKB P60472 UniProt Accession UPPS_ECOLI Di-trans,poly-cis-decaprenylcistransferase EC 2.5.1.31 UDS Undecaprenyl diphosphate synthase UPP synthetase >Undecaprenyl pyrophosphate synthetase MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANN GIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRL QERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQH VCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRE RRFGGTEPGDETA >762 bp GTGATGTTGTCTGCTACTCAACCACTTAGCGAAAAATTGCCAGCGCATGGCTGCCGTCAT GTTGCGATCATTATGGACGGCAATGGCCGCTGGGCAAAAAAGCAAGGGAAGATTCGTGCC TTTGGGCATAAAGCCGGGGCAAAATCCGTCCGCCGGGCTGTCTCTTTTGCGGCCAACAAC GGTATTGAGGCGTTAACGCTGTATGCCTTTAGTAGTGAAAACTGGAACCGACCAGCGCAG GAAGTCAGTGCGTTAATGGAACTGTTTGTGTGGGCGCTCGATAGCGAAGTAAAAAGTCTG CACCGACATAACGTGCGTCTGCGTATTATTGGCGATACCAGTCGCTTTAACTCGCGTTTG CAAGAACGTATTCGTAAATCTGAAGCGCTAACAGCCGGGAATACCGGTCTGACGCTGAAT ATTGCGGCGAACTACGGTGGACGTTGGGATATAGTCCAGGGAGTCAGGCAACTGGCTGAA AAGGTGCAGCAAGGAAACCTGCAACCAGATCAGATAGATGAAGAGATGCTAAACCAGCAT GTCTGTATGCATGAACTGGCCCCTGTAGATTTAGTAATTAGGACTGGGGGGGAGCATCGC ATTAGTAACTTTTTGCTTTGGCAAATTGCCTATGCCGAACTTTACTTTACAGATGTTCTC TGGCCCGATTTCGATGAACAAGACTTTGAAGGGGCGTTAAATGCCTTTGCTAATCGAGAG CGTCGTTTCGGCGGCACCGAGCCCGGTGATGAAACAGCCTGA PF01255 Prenyltransf function transferase activity function catalytic activity process metabolism process physiological process "
drug:[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Phenylpropylamines Benzyloxycarbonyls Benzylethers Aminothiadiazoles Secondary Carboxylic Acid Amides Carbamic Acids and Derivatives Enolates Carboxylic Acids Ethers Polyamines Thiols benzylether 2-amino-1,3,4-thiadiazole benzene thiadiazole azole carboxamide group carbamic acid derivative secondary carboxylic acid amide arylthiol carboxylic acid enolate ether polyamine organonitrogen compound amine logP 3.56 ALOGPS logS -5.1 ALOGPS Water Solubility 3.06e-03 g/l ALOGPS logP 3.71 ChemAxon IUPAC Name benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate ChemAxon Traditional IUPAC Name benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate ChemAxon Molecular Weight 414.501 ChemAxon Monoisotopic Weight 414.082031842 ChemAxon SMILES [H][C@](CC(=O)NC1=NN=C(S)S1)(NC(=O)OCC1=CC=CC=C1)C1=CC=CC=C1 ChemAxon Molecular Formula C19H18N4O3S2 ChemAxon InChI InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1 ChemAxon InChIKey InChIKey=AWAKNMKLVLWIIQ-OAHLLOKOSA-N ChemAxon Polar Surface Area (PSA) 93.21 ChemAxon Refractivity 111.23 ChemAxon Polarizability 42.23 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 6.8 ChemAxon pKa (strongest basic) -1.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 4369082 PubChem Substance 99444458 ChemSpider 3571805 PDB IN8 BE0001116 Stromelysin-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Stromelysin-1 Involved in protease activity Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase MMP3 11q22.3 Cytoplasmic None 6.07 53978.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7173 GenAtlas MMP3 GeneCards MMP3 GenBank Gene Database X05232 GenBank Protein Database 36633 UniProtKB P08254 UniProt Accession MMP3_HUMAN EC 3.4.24.17 Matrix metalloproteinase-3 MMP-3 SL-1 Stromelysin-1 precursor Transin-1 >Stromelysin-1 precursor MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPV VKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVN YTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNV LAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLY HSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVS TLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQF WAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEP GFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC >1434 bp ATGAAGAGTCTTCCAATCCTACTGTTGCTGTGCGTGGCAGTTTGCTCAGCCTATCCATTG GATGGAGCTGCAAGGGGTGAGGACACCAGCATGAACCTTGTTCAGAAATATCTAGAAAAC TACTACGACCTCAAAAAAGATGTGAAACAGTTTGTTAGGAGAAAGGACAGTGGTCCTGTT GTTAAAAAAATCCGAGAAATGCAGAAGTTCCTTGGATTGGAGGTGACGGGGAAGCTGGAC TCCGACACTCTGGAGGTGATGCGCAAGCCCAGGTGTGGAGTTCCTGATGTTGGTCACTTC AGAACCTTTCCTGGCATCCCGAAGTGGAGGAAAACCCACCTTACATACAGGATTGTGAAT TATACACCAGATTTGCCAAAAGATGCTGTTGATTCTGCTGTTGAGAAAGCTCTGAAAGTC TGGGAAGAGGTGACTCCACTCACATTCTCCAGGCTGTATGAAGGAGAGGCTGATATAATG ATCTCTTTTGCAGTTAGAGAACATGGAGACTTTTACCCTTTTGATGGACCTGGAAATGTT TTGGCCCATGCCTATGCCCCTGGGCCAGGGATTAATGGAGATGCCCACTTTGATGATGAT GAACAATGGACAAAGGATACAACAGGGACCAATTTATTTCTCGTTGCTGCTCATGAAATT GGCCACTCCCTGGGTCTCTTTCACTCAGCCAACACTGAAGCTTTGATGTACCCACTCTAT CACTCACTCACAGACCTGACTCGGTTCCGCCTGTCTCAAGATGATATAAATGGCATTCAG TCCCTCTATGGACCTCCCCCTGACTCCCCTGAGACCCCCCTGGTACCCACGGAACCTGTC CCTCCAGAACCTGGGACGCCAGCCAACTGTGATCCTGCTTTGTCCTTTGATGCTGTCAGC ACTCTGAGGGGAGAAATCCTGATCTTTAAAGACAGGCACTTTTGGCGCAAATCCCTCAGG AAGCTTGAACCTGAATTGCATTTGATCTCTTCATTTTGGCCATCTCTTCCTTCAGGCGTG GATGCCGCATATGAAGTTACTAGCAAGGACCTCGTTTTCATTTTTAAAGGAAATCAATTC TGGGCCATCAGAGGAAATGAGGTACGAGCTGGATACCCAAGAGGCATCCACACCCTAGGT TTCCCTCCAACCGTGAGGAAAATCGATGCAGCCATTTCTGATAAGGAAAAGAACAAAACA TATTTCTTTGTAGAGGACAAATACTGGAGATTTGATGAGAAGAGAAATTCCATGGAGCCA GGCTTTCCCAAGCAAATAGCTGAAGACTTTCCAGGGATTGACTCAAAGATTGATGCTGTT TTTGAAGAATTTGGGTTCTTTTATTTCTTTACTGGATCTTCACAGTTGGAGTTTGACCCA AATGCAAAGAAAGTGACACACACTTTGAAGAGTAACAGCTGGCTTAATTGTTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix component extracellular matrix (sensu Metazoa) function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding function catalytic activity function hydrolase activity process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism "
drug:[2-(Methyleneamine)-4-(4-Hydroxy-Benzylidine)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde	" experimental This compound belongs to the phenols and derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group. Phenols and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenols and Derivatives Imidazolinones Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Carboxamidines Carboxylic Acids Enolates Enols Monoalkylamines Aldehydes imidazolinone tertiary carboxylic acid amide carboxamide group tertiary amine carboxylic acid derivative carboxylic acid amidine amidine carboxylic acid polyamine enolate enol organonitrogen compound amine primary amine primary aliphatic amine aldehyde logP 0.23 ALOGPS logS -2.9 ALOGPS Water Solubility 3.30e-01 g/l ALOGPS logP -0.83 ChemAxon IUPAC Name 2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde ChemAxon Traditional IUPAC Name 2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetaldehyde ChemAxon Molecular Weight 259.2606 ChemAxon Monoisotopic Weight 259.095691297 ChemAxon SMILES NCC1=N\C(=C/C2=CC=C(O)C=C2)C(=O)N1CC=O ChemAxon Molecular Formula C13H13N3O3 ChemAxon InChI InChI=1S/C13H13N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6-7,18H,5,8,14H2/b11-7- ChemAxon InChIKey InChIKey=GUQKPGOLRIKTFQ-XFFZJAGNSA-N ChemAxon Polar Surface Area (PSA) 95.99 ChemAxon Refractivity 70.5 ChemAxon Polarizability 26.49 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.24 ChemAxon pKa (strongest basic) 7.59 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 17753918 PubChem Substance 46508376 PDB CR2 "
drug:[2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone	" experimental This compound belongs to the imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazopyridines Organic Compounds Heterocyclic Compounds Imidazopyridines Pyridinecarboxylic Acids and Derivatives Acetophenones Benzoyl Derivatives Fluorobenzenes Carbonylimidazoles Aminoimidazoles Primary Aromatic Amines Aryl Fluorides Ketones Enolates Polyamines Organofluorides benzoyl fluorobenzene imidazole-4-carbonyl group primary aromatic amine aryl halide aryl fluoride pyridine benzene aminoimidazole azole imidazole ketone enolate polyamine organohalogen carbonyl group primary amine organofluoride organonitrogen compound amine logP 3.91 ALOGPS logS -5.2 ALOGPS Water Solubility 2.14e-03 g/l ALOGPS logP 4.3 ChemAxon IUPAC Name 3-benzoyl-6-[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-amine ChemAxon Traditional IUPAC Name 3-benzoyl-6-[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-amine ChemAxon Molecular Weight 377.3436 ChemAxon Monoisotopic Weight 377.097583085 ChemAxon SMILES NC1=C(N2C=C(C=CC2=N1)C(=O)C1=C(F)C=CC=C1F)C(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C21H13F2N3O2 ChemAxon InChI InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2 ChemAxon InChIKey InChIKey=WUGJIPFLBOATGL-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 77.46 ChemAxon Refractivity 102.41 ChemAxon Polarizability 36.31 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 18.86 ChemAxon pKa (strongest basic) 4.64 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289179 PubChem Substance 46508918 ChemSpider 4451194 BindingDB 6676 PDB PM1 BE0001072 Cyclin-dependent kinase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:[2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde	" experimental This compound belongs to the imidazolinones. These are organic compounds containing an imidazolinone moiety, which is an imidazoline ring bearing a ketone. Imidazolinones Organic Compounds Heterocyclic Compounds Azolines Imidazolines Tertiary Carboxylic Acid Amides Ketones Tertiary Amines Carboxamidines Polyamines Carboxylic Acids Enolates Monoalkylamines Aldehydes tertiary carboxylic acid amide carboxamide group tertiary amine ketone amidine carboxylic acid derivative enolate carboxylic acid polyamine carboxylic acid amidine organonitrogen compound amine primary amine carbonyl group primary aliphatic amine aldehyde logP 0.18 ALOGPS logS -2.5 ALOGPS Water Solubility 7.58e-01 g/l ALOGPS logP -1.3 ChemAxon IUPAC Name 2-[(4R)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde ChemAxon Traditional IUPAC Name 2-[(4R)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4H-imidazol-1-yl]acetaldehyde ChemAxon Molecular Weight 261.2765 ChemAxon Monoisotopic Weight 261.111341361 ChemAxon SMILES NCC1=N[C@H](CC2C=CC(=O)C=C2)C(=O)N1CC=O ChemAxon Molecular Formula C13H15N3O3 ChemAxon InChI InChI=1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m1/s1 ChemAxon InChIKey InChIKey=MONOYMGQJZJGBR-LLVKDONJSA-N ChemAxon Polar Surface Area (PSA) 92.83 ChemAxon Refractivity 70.84 ChemAxon Polarizability 26.45 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 8.2 ChemAxon pKa (strongest basic) 7.34 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936335 PubChem Substance 46506199 ChemSpider 2538107 PDB PBI "
drug:[2-Cytidylate-O'-Phosphonyloxyl]-Ethyl-Trimethyl-Ammonium	"Donor of choline in biosynthesis of choline-containing phosphoglycerides. [PubChem]"
drug:[3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid	" experimental This compound belongs to the bromodiphenyl ethers. These are ether derivatives of bromodiphenyl. Bromodiphenyl Ethers Organic Compounds Benzenoids Benzene and Substituted Derivatives Bromodiphenyl Ethers Tyrosols and Derivatives Diarylethers Phenethylamines Phenol Ethers Bromobenzenes Aryl Bromides Hemiaminals Polyols Dialkylamines Polyamines Carbonyl Hydrates Enols Organobromides tyrosol derivative diaryl ether phenethylamine phenol ether bromobenzene phenol derivative aryl bromide aryl halide hemiaminal polyol secondary aliphatic amine polyamine secondary amine carbonyl hydrate ether enol amine organohalogen organobromide organonitrogen compound logP 3.82 ALOGPS logS -4.8 ALOGPS Water Solubility 8.16e-03 g/l ALOGPS logP 4.3 ChemAxon IUPAC Name 2-(3,5-dibromo-4-{4-hydroxy-3-[(R)-hydroxy[(2-phenylethyl)amino]methyl]phenoxy}phenyl)ethane-1,1-diol ChemAxon Traditional IUPAC Name 2-(3,5-dibromo-4-{4-hydroxy-3-[(R)-hydroxy[(2-phenylethyl)amino]methyl]phenoxy}phenyl)ethane-1,1-diol ChemAxon Molecular Weight 553.24 ChemAxon Monoisotopic Weight 550.994298145 ChemAxon SMILES OC(O)CC1=CC(Br)=C(OC2=CC=C(O)C(=C2)[C@@H](O)NCCC2=CC=CC=C2)C(Br)=C1 ChemAxon Molecular Formula C23H23Br2NO5 ChemAxon InChI InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2/t23-/m1/s1 ChemAxon InChIKey InChIKey=KIRQJXNQGZAKGR-HSZRJFAPSA-N ChemAxon Polar Surface Area (PSA) 102.18 ChemAxon Refractivity 125.88 ChemAxon Polarizability 49.37 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 8.69 ChemAxon pKa (strongest basic) 9.73 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 17753786 PubChem Substance 46505732 ChemSpider 4449873 PDB 442 BE0000315 Thyroid hormone receptor beta Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Thyroid hormone receptor beta Involved in transcription factor activity High affinity receptor for triiodothyronine THRB 3p24.2 Nucleus None 7.11 52788.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:11799 GenAtlas THRB GeneCards THRB GenBank Gene Database X04707 GenBank Protein Database 31207 IUPHAR 589 Guide to Pharmacology 84 UniProtKB P10828 UniProt Accession THB_HUMAN >Thyroid hormone receptor beta-1 MTPNSMTENGLTAWDKPKHCPDREHDWKLVGMSEACLHRKSHSERRSTLKNEQSSPHLIQ TTWTSSIFHLDHDDVNDQSVSSAQTFQTEEKKCKGYIPSYLDKDELCVVCGDKATGYHYR CITCEGCKGFFRRTIQKNLHPSYSCKYEGKCVIDKVTRNQCQECRFKKCIYVGMATDLVL DDSKRLAKRKLIEENREKRRREELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWK QKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCED QIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSL SSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPK LLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED >1371 bp ATGACAGAAAATGGCCTTACAGCTTGGGACAAACCGAAGCACTGTCCAGACCGAGAACAC GACTGGAAGCTAGTAGGAATGTCTGAAGCCTGCCTACATAGGAAGAGCCATTCAGAGAGG CGCAGCACGTTGAAAAATGAACAGTCGTCGCCACATCTCATCCAGACCACTTGGACTAGC TCAATATTCCATCTGGACCATGATGATGTGAACGACCAGAGTGTCTCAAGTGCCCAGACC TTCCAAACGGAGGAGAAGAAATGTAAAGGGTACATCCCCAGTTACTTAGACAAGGACGAG CTCTGTGTAGTGTGTGGTGACAAAGCCACCGGGTATCACTACCGCTGTATCACGTGTGAA GGCTGCAAGGGTTTCTTTAGAAGAACCATTCAGAAAAATCTCCATCCATCCTATTCCTGT AAATATGAAGGAAAATGTGTCATAGACAAAGTCACGCGAAATCAGTGCCAGGAATGTCGC TTTAAGAAATGCATCTATGTTGGCATGGCAACAGATTTGGTGCTGGATGACAGCAAGAGG CTGGCCAAGAGGAAGCTGATAGAGGAGAACCGGGAGAAAAGACGGCGGGAAGAGCTGCAG AAGTCCATCGGGCACAAGCCAGAGCCCACAGACGAGGAATGGGAGCTCATCAAAACTGTC ACCGAAGCCCATGTGGCGACCAACGCCCAAGGCAGCCACTGGAAGCAAAAACCGAAATTT CTGCCAGAAGACATTGGACAAGCACCAATAGTCAATGCCCCAGAAGGTGGAAAGGTTGAC TTGGAAGCCTTCAGCCATTTTACAAAAATCATCACACCAGCAATTACCAGAGTGGTGGAT TTTGCCAAAAAGTTGCCTATGTTTTGTGAGCTGCCATGTGAAGACCAGATCATCCTCCTC AAAGGCTGCTGCATGGAGATCATGTCCCTTCGCGCTGCTGTGCGCTATGACCCGGAAAGT GAGACTTTAACCTTGAATGGGGAAATGGCAGTGATACGGGGCCAGCTGAAAAATGGGGGT CTTGGGGTGGTGTCAGACGCCATCTTTGACCTAGGCATGTCTCTGTCTTCTTTCAACCTG GATGACACTGAAGTAGCCCTCCTTCAGGCCGTCCTGCTGATGTCTTCAGATCGCCCGGGG CTTGCCTGTGTTGAGAGAATAGAAAAGTACCAAGATAGTTTCCTGCTGGCCTTTGAACAC TATATCAATTACCGAAAACACCACGTGACACACTTTTGGCCAAAACTCCTGATGAAGGTG ACAGATCTGCGGATGATAGGAGCCTGCCATGCCAGCCGCTTCCTGCACATGAAGGTGGAA TGCCCCACAGAACTCCTCCCCCCTTTGTTCCTGGAAGTGTTCGAGGATTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function thyroid hormone receptor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription "
drug:[3-(1,3,2-Dioxaborolan-2-Yloxy)Propyl]Guanidine	" experimental This compound belongs to the dioxaborolanes. These are compounds containing a five-member saturated aliphatic heterocycle made up of two oxygen atoms, a boron atom, and three carbon atoms. Dioxaborolanes Organic Compounds Heterocyclic Compounds Dioxaborolanes Guanidines Polyamines Amidines Organic Oxoanionic Compounds organic borate guanidine amidine polyamine amine organonitrogen compound logP -0.75 ALOGPS logS -0.78 ALOGPS Water Solubility 3.73e+01 g/l ALOGPS logP 0.99 ChemAxon IUPAC Name [amino({[3-(1,3,2-dioxaborolan-2-yloxy)propyl]amino})methylidene]azanium ChemAxon Traditional IUPAC Name [amino({[3-(1,3,2-dioxaborolan-2-yloxy)propyl]amino})methylidene]azanium ChemAxon Molecular Weight 188.013 ChemAxon Monoisotopic Weight 188.120646827 ChemAxon SMILES NC(=[NH2+])NCCCOB1OCCO1 ChemAxon Molecular Formula C6H15BN3O3 ChemAxon InChI InChI=1S/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)/p+1 ChemAxon InChIKey InChIKey=QHANCKHXGBJANE-UHFFFAOYSA-O ChemAxon Polar Surface Area (PSA) 91.33 ChemAxon Refractivity 53.5 ChemAxon Polarizability 20.57 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest basic) 12.17 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289336 PubChem Substance 46506340 ChemSpider 4451326 PDB SBP BE0001583 Trypsin-3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-3 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS3 9p11.2 Secreted protein None 7.54 32499.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9486 GenAtlas PRSS3 GeneCards PRSS3 GenBank Gene Database X72781 GenBank Protein Database 6066378 UniProtKB P35030 UniProt Accession TRY3_HUMAN Brain trypsinogen EC 3.4.21.4 Mesotrypsinogen Serine protease 3 Serine protease 4 Trypsin III Trypsin IV Trypsin-3 precursor >Trypsin-3 precursor MCGPDDRCPARWPGPGRAVKCGKGLAAARPGRVERGGAQRGGAGLELHPLLGGRTWRAAR DADGCEALGTVAVPFDDDDKIVGGYTCEENSLPYQVSLNSGSHFCGGSLISEQWVVSAAH CYKTRIQVRLGEHNIKVLEGNEQFINAAKIIRHPKYNRDTLDNDIMLIKLSSPAVINARV STISLPTAPPAAGTECLISGWGNTLSFGADYPDELKCLDAPVLTQAECKASYPGKITNSM FCVGFLEGGKDSCQRDSGGPVVCNGQLQGVVSWGHGCAWKNRPGVYTKVYNYVDWIKDTI AANS >787 bp GGGCCTGGAGCTGCACCCGCTTCTGGGTGGACGCACTTGGCGAGCGGCGCGGGATGCAGA CGGCTGCGAGGCGCTGGGCACAGTTGCTGTCCCCTTTGACGATGATGACAAGATTGTTGG GGGCTACACCTGTGAGGAGAATTCTCTCCCCTACCAGGTGTCCCTGAATTCTGGCTCCCA CTTCTGCGGTGGCTCCCTCATCAGCGAACAGTGGGTGGTATCAGCAGCTCACTGCTACAA GACCCGCATCCAGGTGAGACTGGGAGAGCACAACATCAAAGTCCTGGAGGGGAATGAGCA GTTCATCAATGCGGCCAAGATCATCCGCCACCCTAAATACAACAGGGACACTCTGGACAA TGACATCATGCTGATCAAACTCTCCTCACCTGCCGTCATCAATGCCCGCGTGTCCACCAT CTCTCTGCCCACCGCCCCTCCAGCTGCTGGCACTGAGTGCCTCATCTCCGGCTGGGGCAA CACTCTGAGCTTTGGTGCTGACTACCCAGACGAGCTGAAGTGCCTGGATGCTCCGGTGCT GACCCAGGCTGAGTGTAAAGCCTCCTACCCTGGAAAGATTACCAACAGCATGTTCTGTGT GGGCTTCCTTGAGGGAGGCAAGGATTCCTGCCAGCGTGACTCTGGTGGCCCTGTGGTCTG CAACGGACAGCTCCAAGGAGTTGTCTCCTGGGGCCATGGCTGTGCCTGGAAGAACAGGCC TGGAGTCTACACCAAGGTCTACAACTATGTGGACTGGATTAAGGACACCATCGCTGCCAA CAGCTAA PF00089 Trypsin function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:[3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-]-Phosphonic Acid	" experimental This compound belongs to the tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the thrid position by an ethanamine. Tryptamines and Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Tryptamines and Derivatives Indoles Phenol Ethers Alkyl Aryl Ethers N-substituted Pyrroles Organic Phosphonic Acids Primary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates indole phenol ether alkyl aryl ether n-substituted pyrrole benzene substituted pyrrole pyrrole phosphonic acid phosphonic acid derivative carboxamide group primary carboxylic acid amide polyamine carboxylic acid derivative carboxylic acid ether enolate amine organonitrogen compound logP 2.07 ALOGPS logS -4.1 ALOGPS Water Solubility 3.38e-02 g/l ALOGPS logP 1.58 ChemAxon IUPAC Name (3-{[1-benzyl-3-(carbamoylmethyl)-2-methyl-1H-indol-5-yl]oxy}propyl)phosphonic acid ChemAxon Traditional IUPAC Name 3-{[1-benzyl-3-(carbamoylmethyl)-2-methylindol-5-yl]oxy}propylphosphonic acid ChemAxon Molecular Weight 416.4074 ChemAxon Monoisotopic Weight 416.150108432 ChemAxon SMILES CC1=C(CC(N)=O)C2=C(C=CC(OCCCP(O)(O)=O)=C2)N1CC1=CC=CC=C1 ChemAxon Molecular Formula C21H25N2O5P ChemAxon InChI InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27) ChemAxon InChIKey InChIKey=AQEYCNKFBRLUOT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 114.78 ChemAxon Refractivity 111.59 ChemAxon Polarizability 43.47 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.81 ChemAxon pKa (strongest basic) -2.2 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 3711 PubChem Substance 46506847 ChemSpider 3580 PDB 8IN BE0001640 Phospholipase A2, membrane associated Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Phospholipase A2, membrane associated Involved in phospholipase A2 activity Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2- acyl groups in 3-sn-phosphoglycerides PLA2G2A 1p35 Membrane; peripheral membrane protein None 9.51 16083.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9031 GenAtlas PLA2G2A GeneCards PLA2G2A GenBank Gene Database M22430 GenBank Protein Database 190889 UniProtKB P14555 UniProt Accession PA2GA_HUMAN EC 3.1.1.4 GIIC sPLA2 Group IIA phospholipase A2 Non-pancreatic secretory phospholipase A2 NPS-PLA2 Phosphatidylcholine 2-acylhydrolase Phospholipase A2, membrane associated precursor >Phospholipase A2, membrane associated precursor MKTLLLLAVIMIFGLLQAHGNLVNFHRMIKLTTGKEAALSYGFYGCHCGVGGRGSPKDAT DRCCVTHDCCYKRLEKRGCGTKFLSYKFSNSGSRITCAKQDSCRSQLCECDKAAATCFAR NKTTYNKKYQYYSNKHCRGSTPRC >435 bp ATGAAGACCCTCCTACTGTTGGCAGTGATCATGATCTTTGGCCTACTGCAGGCCCATGGG AATTTGGTGAATTTCCACAGAATGATCAAGTTGACGACAGGAAAGGAAGCCGCACTCAGT TATGGCTTCTACGGCTGCCACTGTGGCGTGGGTGGCAGAGGATCCCCCAAGGATGCAACG GATCGCTGCTGTGTCACTCATGACTGTTGCTACAAACGTCTGGAGAAACGTGGATGTGGC ACCAAATTTCTGAGCTACAAGTTTAGCAACTCGGGGAGCAGAATCACCTGTGCAAAACAG GACTCCTGCAGAAGTCAACTGTGTGAGTGTGATAAGGCTGCTGCCACCTGTTTTGCTAGA AACAAGACGACCTACAATAAAAAGTACCAGTACTATTCCAATAAACACTGCAGAGGGAGC ACCCCTCGTTGCTGA PF00068 Phospholip_A2_1 function ion binding function cation binding function calcium ion binding function hydrolase activity, acting on ester bonds function binding function carboxylic ester hydrolase activity function lipase activity function catalytic activity function phospholipase activity function phospholipase A2 activity function hydrolase activity process primary metabolism process lipid metabolism process physiological process process metabolism process lipid catabolism "
drug:[3-(4-Bromo-2-Fluoro-Benzyl)-7-Chloro-2,4-Dioxo-3,4-Dihydro-2h-Quinazolin-1-Yl]-Acetic Acid	" experimental This compound belongs to the quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Quinazolines Organic Compounds Heterocyclic Compounds Naphthyridines Quinazolines Pyrimidones Chlorobenzenes Bromobenzenes Fluorobenzenes Aryl Chlorides Aryl Fluorides Aryl Bromides Enolates Carboxylic Acids Polyamines Organochlorides Organofluorides Organobromides bromobenzene chlorobenzene fluorobenzene pyrimidone benzene pyrimidine aryl chloride aryl fluoride aryl halide aryl bromide polyamine carboxylic acid derivative enolate carboxylic acid organobromide organohalogen organochloride organofluoride amine organonitrogen compound logP 3.26 ALOGPS logS -4.6 ALOGPS Water Solubility 1.01e-02 g/l ALOGPS logP 3.55 ChemAxon IUPAC Name 2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl}acetic acid ChemAxon Traditional IUPAC Name {3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxoquinazolin-1-yl}acetic acid ChemAxon Molecular Weight 441.636 ChemAxon Monoisotopic Weight 439.957475409 ChemAxon SMILES OC(=O)CN1C(=O)N(CC2=C(F)C=C(Br)C=C2)C(=O)C2=C1C=C(Cl)C=C2 ChemAxon Molecular Formula C17H11BrClFN2O4 ChemAxon InChI InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24) ChemAxon InChIKey InChIKey=SXONDGSPUVNZLO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 77.92 ChemAxon Refractivity 95.13 ChemAxon Polarizability 36.5 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.41 ChemAxon pKa (strongest basic) -7.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5724 PubChem Substance 46507491 ChemSpider 5522 BindingDB 16496 PDB ZES BE0000747 Aldose reductase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aldose reductase Involved in oxidoreductase activity Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies AKR1B1 7q35 Cytoplasm None 6.99 35723.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:381 GenAtlas AKR1B1 GeneCards AKR1B1 GenBank Gene Database J04795 GenBank Protein Database 178487 UniProtKB P15121 UniProt Accession ALDR_HUMAN Aldehyde reductase AR EC 1.1.1.21 >Aldose reductase ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQE KLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKE FFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPA VNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKH NKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAL LSCTSHKDYPFHEEF >951 bp ATGGCAAGCCGTCTCCTGCTCAACAACGGCGCCAAGATGCCCATCCTGGGGTTGGGTACC TGGAAGTCCCCTCCAGGGCAGGTGACTGAGGCCGTGAAGGTGGCCATTGACGTCGGGTAC CGCCACATCGACTGTGCCCATGTGTACCAGAATGAGAATGAGGTGGGGGTGGCCATTCAG GAGAAGCTCAGGGAGCAGGTGGTGAAGCGTGAGGAGCTCTTCATCGTCAGCAAGCTGTGG TGCACGTACCATGAGAAGGGCCTGGTGAAAGGAGCCTGCCAGAAGACACTCAGCGACCTG AAGCTGGACTACCTGGACCTCTACCTTATTCACTGGCCGACTGGCTTTAAGCCTGGGAAG GAATTTTTCCCATTGGATGAGTCGGGCAATGTGGTTCCCAGTGACACCAACATTCTGGAC ACGTGGGCGGCCATGGAAGAGCTGGTGGATGAAGGGCTGGTGAAAGCTATTGGCATCTCC AACTTCAACCATCTCCAGGTGGAGATGATCTTAAACAAACCTGGCTTGAAGTATAAGCCT GCAGTTAACCAGATTGAGTGCCACCCATATCTCACTCAGGAGAAGTTAATCCAGTACTGC CAGTCCAAAGGCATCGTGGTGACCGCCTACAGCCCCCTCGGCTCTCCTGACAGGCCCTGG GCCAAGCCCGAGGACCCTTCTCTCCTGGAGGATCCCAGGATCAAGGCGATCGCAGCCAAG CACAATAAAACTACAGCCCAGGTCCTGATCCGGTTCCCCATGCAGAGGAACTTGGTGGTG ATCCCCAAGTCTGTGACACCAGAACGCATTGCTGAGAACTTTAAGGTCTTTGACTTTGAA CTGAGCAGCCAGGATATGACCACCTTACTCAGCTACAACAGGAACTGGAGGGTCTGTGCC TTGTTGAGCTGTACCTCCCACAAGGATTACCCCTTCCATGAAGAGTTTTGA PF00248 Aldo_ket_red function oxidoreductase activity function catalytic activity "
drug:[3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium	" experimental This compound belongs to the n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. N-acyl Amines Organic Compounds Lipids Fatty Amides N-acyl Amines Secondary Carboxylic Acid Amides Enolates Polyamines Carboxylic Acids Amine Oxides and Derivatives secondary carboxylic acid amide carboxamide group carboxylic acid derivative enolate carboxylic acid polyamine organonitrogen compound amine n-oxide logP 2.24 ALOGPS logS -5.2 ALOGPS Water Solubility 1.90e-03 g/l ALOGPS logP 2.85 ChemAxon IUPAC Name N-[3-(dimethyl-oxo-$l^{5}-azanyl)propyl]dodecanamide ChemAxon Traditional IUPAC Name N-[3-(dimethyl-oxo-$l^{5}-azanyl)propyl]dodecanamide ChemAxon Molecular Weight 300.4799 ChemAxon Monoisotopic Weight 300.277678406 ChemAxon SMILES CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-] ChemAxon Molecular Formula C17H36N2O2 ChemAxon InChI InChI=1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20) ChemAxon InChIKey InChIKey=JNGWKQJZIUZUPR-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 55.98 ChemAxon Refractivity 90.33 ChemAxon Polarizability 39.14 ChemAxon Rotatable Bond Count 14 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 15.85 ChemAxon pKa (strongest basic) 4.13 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 94599 PubChem Substance 46506674 ChemSpider 85363 PDB LDM BE0000599 ADP/ATP translocase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown ADP/ATP translocase 1 Involved in nucleotide transporter activity Catalyzes the exchange of ADP and ATP across the mitochondrial inner membrane SLC25A4 4q35 Mitochondrion; mitochondrial inner membrane; multi-pass membrane protein 4-38 74-99 108-142 175-201 206-240 272-297 10.27 32934.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10990 GenAtlas SLC25A4 GeneCards SLC25A4 GenBank Gene Database J02966 GenBank Protein Database 339920 UniProtKB P12235 UniProt Accession ADT1_HUMAN Adenine nucleotide translocator 1 ADP,ATP carrier protein 1 ADP,ATP carrier protein, heart/skeletal muscle isoform T1 ANT 1 Solute carrier family 25 member 4 >ADP/ATP translocase 1 GDHAWSFLKDFLAGGVAAAVSKTAVAPIERVKLLLQVQHASKQISAEKQYKGIIDCVVRI PKEQGFLSFWRGNLANVIRYFPTQALNFAFKDKYKQLFLGGVDRHKQFWRYFAGNLASGG AAGATSLCFVYPLDFARTRLAADVGKGAAQREFHGLGDCIIKIFKSDGLRGLYQGFNVSV QGIIIYRAAYFGVYDTAKGMLPDPKNVHIFVSWMIAQSVTAVAGLVSYPFDTVRRRMMMQ SGRKGADIMYTGTVDCWRKIAKDEGAKAFFKGAWSNVLRGMGGAFVLVLYDEIKKYV >894 bp ATGGGTGATCACGCTTGGAGCTTCCTAAAGGACTTCCTGGCCGGGGCGGTCGCCGCTGCC GTCTCCAAGACCGCGGTCGCCCCCATCGAGAGGGTCAAACTGCTGCTGCAGGTCCAGCAT GCCAGCAAACAGATCAGTGCTGAGAAGCAGTACAAAGGGATCATTGATTGTGTGGTGAGA ATCCCTAAGGAGCAGGGCTTCCTCTCCTTCTGGAGGGGTAACCTGGCCAACGTGATCCGT TACTTCCCCACCCAAGCTCTCAACTTCGCCTTCAAGGACAAGTACAAGCAGCTCTTCTTA GGGGGTGTGGATCGGCATAAGCAGTTCTGGCGCTACTTTGCTGGTAACCTGGCGTCCGGT GGGGCCGCTGGGGCCACCTCCCTTTGCTTTGTCTACCCGCTGGACTTTGCTAGGACCAGG TTGGCTGCTGATGTGGGCAGGCGCGCCCAGCGTGAGTTCCATGGTCTGGGCGACTGTATC ATCAAGATCTTCAAGTCTGATGGCCTGAGGGGGCTCTACCAGGGTTTCAACGTCTCTGTC CAAGGCATCATTATCTATAGAGCTGCCTACTTCGGAGTCTATGATACTGCCAAGGGGATG CTGCCTGACCCCAAGAACGTGCACATTTTTGTGAGCTGGATGATTGCCCAGAGTGTGACG GCAGTCGCAGGGCTGCTGTCCTACCCCTTTGACACTGTTCGTCGTAGAATGATGATGCAG TCCGGCCGGAAAGGGGCCGATATTATGTACACGGGGACAGTTGACTGCTGGAGGAAGATT GCAAAAGACGAAGGAGCCAAGGCCTTCTTCAAAGGTGCCTGGTCCAATGTGCTGAGAGGC ATGGGCGGTGCTTTTGTATTGGTGTTGTATGATGAGATCAAAAAATATGTCTAA PF00153 Mito_carr component cell component organelle component membrane-bound organelle component intracellular membrane-bound organelle component mitochondrion component membrane component organelle membrane component organelle inner membrane component mitochondrial inner membrane function binding function transporter activity process physiological process process cellular physiological process process intracellular transport process transport process mitochondrial transport "
drug:[4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]	" experimental This compound belongs to the pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring. Pyranodioxins Organic Compounds Heterocyclic Compounds Pyranodioxins 1,3-Dioxanes Oxanes Secondary Alcohols Hemiacetals 1,2-Diols Carboxylic Acids Acetals Polyamines Enolates meta-dioxane oxane 1,2-diol polyol secondary alcohol hemiacetal enolate polyamine ether acetal carboxylic acid derivative carboxylic acid alcohol logP -2.1 ALOGPS logS 0.28 ALOGPS Water Solubility 4.76e+02 g/l ALOGPS logP -1.5 ChemAxon IUPAC Name (2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid ChemAxon Traditional IUPAC Name (2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid ChemAxon Molecular Weight 250.2027 ChemAxon Monoisotopic Weight 250.068867424 ChemAxon SMILES C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O ChemAxon Molecular Formula C9H14O8 ChemAxon InChI InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1 ChemAxon InChIKey InChIKey=QVVFNJUJKXWFAU-BDIBXJNUSA-N ChemAxon Polar Surface Area (PSA) 125.68 ChemAxon Refractivity 49.45 ChemAxon Polarizability 22.23 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.86 ChemAxon pKa (strongest basic) -3.7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 4369553 PubChem Substance 46506431 PDB 46M BE0003288 Xanthan lyase Bacillus sp. (strain GL1) unknown Xanthan lyase Involved in catalytic activity xly None 4.74 99314.0 Bacillus sp. (strain GL1) GenBank Gene Database AB037178 UniProtKB Q9AQS0 UniProt Accession XANLY_BACGL >Xanthan lyase MLSGILIAALLMTLWGGWQPDIAHASDEFDALRIKWATLLTGGPALDPADSDIAARTDKL AQDANDYWEDMDLSSSRTYIWYALRGNGTSDNVNAVYERLRTMALAATTVGSSLYGNADL KEDILDALDWLYVNSYNSTRSRSAYNWWHWQLGIPMSLNDIAVLLYDDISAARMATYMDT IDYFTPSIGLTGANRAWQAIVVGVRAVIVKDAVKLAAARNGLSGTGIFPYATGGDGFYAD GSFVQHTTFAYTGGYGSSVLETTANLMYLLSGSTWSVSDPNQSNVWQWIYEAYRPLLYKG AMMDMVRGREISRSYAQDHAVGHGIVASIVRLAQFAPAPHAAAFKQIAKRVIQEDTFSSF YGDVSTDTIRLAKAIVDDPSIAPAAAPNLYKQYAAMDRAVLQRPGFALGLALYSTRISSY ESINSENGRGWYTGAGATYLYNQDLAQYSEDYWPTVDAYRIPGTTVASGTPIASGTGTSS WTGGVSLAGQYGASGMDLSYGAYNLSARKSWFMFDDEIVALGSGISSTAGIPIETVVDNR KLNGAGDNAWTANGAALSTGLGVAQTLTGVNWVHLAGNTADGSDIGYYFPGGATLQTKRE ARTGTWKQINNRPATPSTAVTRNYETMWIDHGTNPSGASYGYVLLPNKTSAQVGAYAADP AIEIVVNTSGVQSVKEKTLGLVGANFWTDTTQTADLITSNKKASVMTREIADERLEASVS DPTQANNGTIAIELARSAEGYSADPGITVTQLAPTIKFTVNVNGAKGKSFHASFQLGEDT SGPVDPGEPELPSVIVDNADSAGVTRTGTWKTASTQTDRYGANYLHDDNAGKGTKSVTFT PNLPIAGSYEVYLMWPAHFNREDAVQVDVGHASGTTRTAVDQRSGGGVWHSIGTYEFLAG SGGSVTIRNDALGSPDGYVVADAVKFVAVG >2793 bp ATGCTGTCGGGCATCCTGATCGCTGCGCTGCTGATGACGCTGTGGGGAGGCTGGCAGCCG GACATTGCGCACGCATCGGATGAATTCGACGCGCTTCGAATCAAGTGGGCGACGCTGCTG ACCGGAGGCCCGGCGCTGGATCCGGCGGATTCGGATATCGCAGCGCGGACGGACAAGCTT GCCCAAGATGCGAACGACTATTGGGAAGACATGGACTTGTCCTCTTCGCGCACGTACATC TGGTACGCGCTCCGCGGCAACGGCACTTCGGACAATGTAAACGCGGTTTACGAGCGTCTG CGGACGATGGCTTTGGCGGCGACGACCGTCGGCTCCAGCCTTTACGGCAACGCGGACCTC AAGGAAGACATTCTGGATGCGCTCGACTGGCTGTACGTCAACAGCTACAACAGCACGCGA AGCCGCTCCGCGTACAACTGGTGGCATTGGCAGCTTGGCATCCCGATGAGCCTGAACGAC ATCGCGGTGCTGCTGTACGACGATATAAGCGCAGCGCGGATGGCGACCTATATGGACACC ATCGATTATTTTACGCCTTCGATCGGACTCACGGGCGCGAACCGGGCGTGGCAGGCGATC GTCGTCGGCGTGCGCGCGGTCATCGTCAAGGACGCGGTCAAGCTGGCCGCGGCGCGCAAC GGCTTGTCCGGCACAGGCATATTCCCGTACGCGACGGGCGGCGATGGCTTCTATGCGGAC GGCTCCTTCGTCCAGCATACCACTTTCGCCTATACCGGCGGATACGGCAGCTCCGTGCTG GAAACGACGGCCAACCTGATGTACTTGCTGTCGGGCTCTACCTGGTCGGTATCCGATCCG AACCAGAGCAACGTTTGGCAGTGGATCTACGAAGCCTATCGGCCGCTGCTGTACAAGGGC GCGATGATGGACATGGTGCGCGGACGGGAGATTTCCCGCAGCTACGCGCAGGATCATGCG GTCGGGCACGGCATCGTCGCGAGCATCGTGCGGCTTGCCCAGTTCGCGCCGGCGCCGCAT GCAGCCGCCTTCAAACAGATTGCGAAGCGCGTGATTCAGGAAGATACGTTCAGCAGCTTC TACGGCGACGTATCGACCGACACGATCCGCCTTGCCAAGGCGATCGTTGACGATCCGTCC ATAGCGCCCGCCGCGGCGCCGAATCTTTACAAGCAGTACGCTGCGATGGACCGGGCCGTC CTGCAGCGGCCCGGTTTCGCTCTGGGACTCGCCTTGTATTCGACGCGGATCAGCAGCTAC GAATCGATCAATAGCGAGAACGGGCGGGGCTGGTATACGGGAGCGGGCGCGACCTATCTG TACAATCAGGACCTTGCGCAATACAGCGAGGACTATTGGCCGACCGTGGATGCCTACCGG ATCCCGGGGACGACGGTCGCCTCTGGGACGCCGATCGCGAGCGGGACCGGCACGTCGAGC TGGACGGGCGGCGTATCGCTTGCGGGACAGTACGGCGCCAGCGGCATGGATCTCTCCTAC GGCGCTTACAATCTGAGCGCGCGCAAATCCTGGTTCATGTTCGACGACGAGATCGTCGCG CTCGGATCAGGCATATCCAGCACGGCAGGCATCCCGATCGAGACCGTCGTCGACAATCGC AAGCTGAACGGGGCCGGCGACAATGCCTGGACGGCGAACGGAGCGGCGCTGTCCACCGGT CTGGGCGTCGCGCAGACGCTGACCGGCGTCAATTGGGTGCACCTGGCGGGCAATACCGCC GACGGCTCGGACATCGGCTACTACTTTCCTGGAGGCGCGACGCTGCAGACGAAGCGGGAA GCGCGCACGGGTACCTGGAAGCAGATCAACAATCGCCCGGCCACGCCCTCTACCGCCGTC ACGCGCAACTACGAGACGATGTGGATCGACCACGGCACGAATCCTTCGGGTGCGTCGTAC GGGTATGTGCTGCTGCCGAACAAGACGAGCGCGCAGGTCGGCGCCTACGCCGCCGATCCC GCGATCGAGATCGTCGTCAATACGAGCGGCGTACAGTCGGTCAAGGAAAAAACGCTCGGA CTGGTCGGCGCGAACTTCTGGACGGATACGACGCAGACGGCCGATCTGATCACGTCGAAC AAAAAGGCGTCGGTGATGACCCGCGAGATCGCGGACGAGCGCCTCGAGGCGTCGGTGTCC GATCCGACGCAAGCGAACAACGGCACCATCGCGATCGAACTGGCGCGCTCGGCCGAGGGC TACAGCGCGGATCCGGGCATTACGGTCACGCAGCTCGCTCCGACGATCAAATTCACCGTT AACGTGAACGGCGCGAAGGGCAAATCGTTTCACGCGTCGTTCCAGCTGGGCGAAGATACG AGCGGACCGGTCGATCCGGGAGAGCCCGAACTGCCGTCCGTCATCGTGGACAATGCCGAT TCGGCGGGTGTGACCAGGACGGGGACGTGGAAAACTGCCAGCACGCAGACGGACCGTTAC GGCGCGAATTATTTGCATGACGACAACGCCGGCAAAGGAACGAAAAGCGTGACTTTTACG CCGAATCTGCCGATCGCCGGCTCATATGAGGTGTATCTGATGTGGCCGGCCCATTTTAAT CGGGAGGATGCGGTGCAGGTCGATGTCGGCCATGCATCGGGGACGACGCGCACGGCGGTC GATCAGCGTTCGGGCGGCGGGGTCTGGCATTCGATCGGGACATACGAATTTTTGGCCGGA TCGGGCGGCAGCGTCACGATCCGCAACGACGCGCTCGGGTCTCCCGACGGTTACGTCGTC GCCGACGCGGTCAAGTTCGTGGCCGTCGGCTAG PF02278 Lyase_8 PF08124 Lyase_8_N component extracellular region function catalytic activity function lyase activity function carbon-oxygen lyase activity function carbon-oxygen lyase activity, acting on polysaccharides "
drug:[4-(1,3,2-Dioxaborolan-2-Yloxy)Methyl]Benzamidine	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Dioxaborolanes Polyamines Carboxamidines Organic Oxoanionic Compounds 1,3,2-dioxaborolane organic borate carboxylic acid amidine amidine polyamine amine organonitrogen compound logP -0.5 ALOGPS logS -2.8 ALOGPS Water Solubility 4.00e-01 g/l ALOGPS logP 2.27 ChemAxon IUPAC Name [amino({4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl})methylidene]azanium ChemAxon Traditional IUPAC Name [amino({4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl})methylidene]azanium ChemAxon Molecular Weight 221.041 ChemAxon Monoisotopic Weight 221.10974779 ChemAxon SMILES NC(=[NH2+])C1=CC=C(COB2OCCO2)C=C1 ChemAxon Molecular Formula C10H14BN2O3 ChemAxon InChI InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1 ChemAxon InChIKey InChIKey=XCLFQXCQQHVLJQ-UHFFFAOYSA-O ChemAxon Polar Surface Area (PSA) 79.3 ChemAxon Refractivity 66.26 ChemAxon Polarizability 24.28 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest basic) 11.47 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289339 PubChem Substance 46505423 ChemSpider 4451329 PDB SBZ BE0001583 Trypsin-3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-3 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS3 9p11.2 Secreted protein None 7.54 32499.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9486 GenAtlas PRSS3 GeneCards PRSS3 GenBank Gene Database X72781 GenBank Protein Database 6066378 UniProtKB P35030 UniProt Accession TRY3_HUMAN Brain trypsinogen EC 3.4.21.4 Mesotrypsinogen Serine protease 3 Serine protease 4 Trypsin III Trypsin IV Trypsin-3 precursor >Trypsin-3 precursor MCGPDDRCPARWPGPGRAVKCGKGLAAARPGRVERGGAQRGGAGLELHPLLGGRTWRAAR DADGCEALGTVAVPFDDDDKIVGGYTCEENSLPYQVSLNSGSHFCGGSLISEQWVVSAAH CYKTRIQVRLGEHNIKVLEGNEQFINAAKIIRHPKYNRDTLDNDIMLIKLSSPAVINARV STISLPTAPPAAGTECLISGWGNTLSFGADYPDELKCLDAPVLTQAECKASYPGKITNSM FCVGFLEGGKDSCQRDSGGPVVCNGQLQGVVSWGHGCAWKNRPGVYTKVYNYVDWIKDTI AANS >787 bp GGGCCTGGAGCTGCACCCGCTTCTGGGTGGACGCACTTGGCGAGCGGCGCGGGATGCAGA CGGCTGCGAGGCGCTGGGCACAGTTGCTGTCCCCTTTGACGATGATGACAAGATTGTTGG GGGCTACACCTGTGAGGAGAATTCTCTCCCCTACCAGGTGTCCCTGAATTCTGGCTCCCA CTTCTGCGGTGGCTCCCTCATCAGCGAACAGTGGGTGGTATCAGCAGCTCACTGCTACAA GACCCGCATCCAGGTGAGACTGGGAGAGCACAACATCAAAGTCCTGGAGGGGAATGAGCA GTTCATCAATGCGGCCAAGATCATCCGCCACCCTAAATACAACAGGGACACTCTGGACAA TGACATCATGCTGATCAAACTCTCCTCACCTGCCGTCATCAATGCCCGCGTGTCCACCAT CTCTCTGCCCACCGCCCCTCCAGCTGCTGGCACTGAGTGCCTCATCTCCGGCTGGGGCAA CACTCTGAGCTTTGGTGCTGACTACCCAGACGAGCTGAAGTGCCTGGATGCTCCGGTGCT GACCCAGGCTGAGTGTAAAGCCTCCTACCCTGGAAAGATTACCAACAGCATGTTCTGTGT GGGCTTCCTTGAGGGAGGCAAGGATTCCTGCCAGCGTGACTCTGGTGGCCCTGTGGTCTG CAACGGACAGCTCCAAGGAGTTGTCTCCTGGGGCCATGGCTGTGCCTGGAAGAACAGGCC TGGAGTCTACACCAAGGTCTACAACTATGTGGACTGGATTAAGGACACCATCGCTGCCAA CAGCTAA PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:[4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine	" experimental This compound belongs to the nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Nitrobenzenes Organic Compounds Benzenoids Benzene and Substituted Derivatives Nitrobenzenes 2,4,5-trisubstituted Thiazoles Primary Aromatic Amines Pyrimidines and Pyrimidine Derivatives Aminothiazoles Nitro Compounds Nitronic Acids Organic Oxoazanium Compounds Polyamines Secondary Amines 2,4,5-trisubstituted 1,3-thiazole primary aromatic amine 1,3-thiazolamine pyrimidine azole thiazole nitro compound nitronic acid secondary amine polyamine organic oxoazanium amine organonitrogen compound primary amine logP 3.15 ALOGPS logS -4.3 ALOGPS Water Solubility 1.59e-02 g/l ALOGPS logP 2.78 ChemAxon IUPAC Name 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine ChemAxon Traditional IUPAC Name 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine ChemAxon Molecular Weight 328.349 ChemAxon Monoisotopic Weight 328.074244348 ChemAxon SMILES CC1=C(SC(N)=N1)C1=NC(NC2=CC=CC(=C2)[N+]([O-])=O)=NC=C1 ChemAxon Molecular Formula C14H12N6O2S ChemAxon InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19) ChemAxon InChIKey InChIKey=DYTKVFHLKPDNRW-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 122.54 ChemAxon Refractivity 87 ChemAxon Polarizability 32.05 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 12.01 ChemAxon pKa (strongest basic) 4.07 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447961 PubChem Substance 46507897 ChemSpider 394906 BindingDB 8061 PDB CK7 BE0001072 Cyclin-dependent kinase 2 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003734 Cyclin-A2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-A2 Involved in protein binding Essential for the control of the cell cycle at the G1/S (start) and the G2/M (mitosis) transitions CCNA2 4q25-q31 Nucleus. Cytoplasm None 6.52 48536.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:1578 GeneCards CCNA2 GenBank Gene Database X51688 GenBank Protein Database 30307 UniProtKB P20248 UniProt Accession CCNA2_HUMAN Cyclin-A >Cyclin-A2 MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAALAVLKSGNPRG LAQQQRPKTRRVAPLKDLPVNDEHVTVPPWKANSKQPAFTIHVDEAEKEAQKKPAESQKI EREDALAFNSAISLPGPRKPLVPLDYPMDGSFESPHTMDMSIVLEDEKPVSVNEVPDYHE DIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYID RFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLK VLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAF HLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHG VSLLNPPETLNL >1299 bp ATGTTGGGCAACTCTGCGCCGGGGCCTGCGACCCGCGAGGCGGGCTCGGCGCTGCTAGCA TTGCAGCAGACGGCGCTCCAAGAGGACCAGGAGAATATCAACCCGGAAAAGGCAGCGCCC GTCCAACAACCGCGGACCCGGGCCGCGCTGGCGGTACTGAAGTCCGGGAACCCGCGGGGT CTAGCGCAGCAGCAGAGGCCGAAGACGAGACGGGTTGCACCCCTTAAGGATCTTCCTGTA AATGATGAGCATGTCACCGTTCCTCCTTGGAAAGCAAACAGTAAACAGCCTGCGTTCACC ATTCATGTGGATGAAGCAGAAAAAGAAGCTCAGAAGAAGCCAGCTGAATCTCAAAAAATA GAGCGTGAAGATGCCCTGGCTTTTAATTCAGCCATTAGTTTACCTGGACCCAGAAAACCA TTGGTCCCTCTTGATTATCCAATGGATGGTAGTTTTGAGTCACCACATACTATGGACATG TCAATTGTATTAGAAGATGAAAAGCCAGTGAGTGTTAATGAAGTACCAGACTACCATGAG GATATTCACACATACCTTAGGGAAATGGAGGTTAAATGTAAACCTAAAGTGGGTTACATG AAGAAACAGCCAGACATCACTAACAGTATGAGAGCTATCCTCGTGGACTGGTTAGTTGAA GTAGGAGAAGAATATAAACTACAGAATGAGACCCTGCATTTGGCTGTGAACTACATTGAT AGGTTCCTGTCTTCCATGTCAGTGCTGAGAGGAAAACTTCAGCTTGTGGGCACTGCTGCT ATGCTGTTAGCCTCAAAGTTTGAAGAAATATACCCCCCAGAAGTAGCAGAGTTTGTGTAC ATTACAGATGATACCTACACCAAGAAACAAGTTCTGAGAATGGAGCATCTAGTTTTGAAA GTCCTTACTTTTGACTTAGCTGCTCCAACAGTAAATCAGTTTCTTACCCAATACTTTCTG CATCAGCAGCCTGCAAACTGCAAAGTTGAAAGTTTAGCAATGTTTTTGGGAGAATTAAGT TTGATAGATGCTGACCCATACCTCAAGTATTTGCCATCAGTTATTGCTGGAGCTGCCTTT CATTTAGCACTCTACACAGTCACGGGACAAAGCTGGCCTGAATCATTAATACGAAAGACT GGATATACCCTGGAAAGTCTTAAGCCTTGTCTCATGGACCTTCACCAGACCTACCTCAAA GCACCACAGCATGCACAACAGTCAATAAGAGAAAAGTACAAAAATTCAAAGTATCATGGT GTTTCTCTCCTCAACCCACCAGAGACACTAAATCTGTAA PF02984 Cyclin_C PF00134 Cyclin_N component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle process regulation of cellular physiological process process regulation of cell cycle process regulation of progression through cell cycle process regulation of biological process process regulation of physiological process "
drug:[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE	" experimental This compound belongs to the phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Phenylpiperidines Organic Compounds Heterocyclic Compounds Piperidines Phenylpiperidines Piperidinecarboxylic Acids N-Acylpiperidines Pyridinecarboxylic Acids and Derivatives Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Tertiary Amines Polyamines Enolates Carboxylic Acids Monoalkylamines piperidinecarboxylic acid n-acyl-piperidine pyridine carboxylic acid or derivative pyridine benzene tertiary carboxylic acid amide tertiary amine carboxamide group carboxylic acid derivative carboxylic acid enolate polyamine primary aliphatic amine primary amine amine organonitrogen compound logP 4.12 ALOGPS logS -5.7 ALOGPS Water Solubility 8.03e-04 g/l ALOGPS logP 3.99 ChemAxon IUPAC Name [3-(1-{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine ChemAxon Traditional IUPAC Name [3-(1-{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine ChemAxon Molecular Weight 399.528 ChemAxon Monoisotopic Weight 399.231062565 ChemAxon SMILES NCC1=CC=CC(=C1)C1CCN(CC1)C(=O)C1=CC(CCC2=CC=CC=C2)=CN=C1 ChemAxon Molecular Formula C26H29N3O ChemAxon InChI InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2 ChemAxon InChIKey InChIKey=CCLHROFBSWWOQO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 59.22 ChemAxon Refractivity 122.37 ChemAxon Polarizability 46.42 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 9.48 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 657077 PubChem Substance 46506605 ChemSpider 571285 PDB PM2 BE0001474 Tryptase beta-2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tryptase beta-2 Involved in protease activity Tryptase is the major neutral protease present in mast cells and is secreted upon the coupled activation-degranulation response of this cell type TPSB2 16p13.3 Secreted protein. Note=Released from the secretory granules upon mast cell activation None 7.12 30515.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:14120 GenAtlas TPSB2 GeneCards TPSB2 GenBank Gene Database M37488 GenBank Protein Database 179584 UniProtKB P20231 UniProt Accession TRYB2_HUMAN EC 3.4.21.59 Tryptase beta-2 precursor Tryptase II Tryptase-2 >Tryptase beta-2 precursor MLNLLLLALPVLASRAYAAPAPGQALQRVGIVGGQEAPRSKWPWQVSLRVHGPYWMHFCG GSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGA DIALLELEEPVNVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKV PIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAG VVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPKKP >828 bp ATGCTGAATCTGCTGCTGCTGGCGCTGCCCGTCCTGGCGAGCCGCGCCTACGCGGCCCCT GCCCCAGGCCAGGCCCTGCAGCGAGTGGGCATCGTTGGGGGTCAGGAGGCCCCCAGGAGC AAGTGGCCCTGGCAGGTGAGCCTGAGAGTCCACGGCCCATACTGGATGCACTTCTGCGGG GGCTCCCTCATCCACCCCCAGTGGGTGCTGACCGCAGCGCACTGCGTGGGACCGGACGTC AAGGATCTGGCCGCCCTCAGGGTGCAACTGCGGGAGCAGCACCTCTACTACCAGGACCAG CTGCTGCCGGTCAGCAGGATCATCGTGCACCCACAGTTCTACACCGCCCAGATCGGAGCG GACATCGCCCTGCTGGAGCTGGAGGAGCCGGTGAAGGTCTCCAGCCACGTCCACACGGTC ACCCTGCCCCCTGCCTCAGAGACCTTCCCCCCGGGGATGCCGTGCTGGGTCACTGGCTGG GGCGATGTGGACAATGATGAGCGCCTCCCACCGCCATTTCCTCTGAAGCAGGTGAAGGTC CCCATAATGGAAAACCACATTTGTGACGCAAAATACCACCTTGGCGCCTACACGGGAGAC GACGTCCGCATCGTCCGTGACGACATGCTGTGTGCCGGGAACACCCGGAGGGACTCATGC CAGGGCGACTCCGGAGGGCCCCTGGTGTGCAAGGTGAATGGCACCTGGCTGCAGGCGGGC GTGGTCAGCTGGGGCGAGGGCTGTGCCCAGCCCAACCGGCCTGGCATCTACACCCGTGTC ACCTACTACTTGGACTGGATCCACCACTATGTCCCCAAAAAGCCGTGA PF00089 Trypsin function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function hydrolase activity function peptidase activity process proteolysis process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism "
drug:[4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID	" experimental This compound belongs to the phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Phenylpyrrolidines Organic Compounds Heterocyclic Compounds Pyrrolidines Phenylpyrrolidines Anilides Isoindolones Dicarboxylic Acids and Derivatives Pyrrolidones N-substituted Carboxylic Acid Imides Tertiary Carboxylic Acid Amides Pyrroles Carbamic Acids and Derivatives Secondary Carboxylic Acid Amides Tertiary Amines Lactams Enolates Ethers Polyamines Carboxylic Acids Isoindlines isoindoline isoindole or derivative carboxylic acid imide, n-substituted dicarboxylic acid derivative benzene pyrrolidone tertiary carboxylic acid amide carboxylic acid imide pyrrole tertiary amine carboxamide group secondary carboxylic acid amide lactam carbamic acid derivative polyamine ether carboxylic acid derivative enolate carboxylic acid amine organonitrogen compound logP 1.12 ALOGPS logS -2.9 ALOGPS Water Solubility 6.04e-01 g/l ALOGPS logP 0.4 ChemAxon IUPAC Name 2-({[(2R,6R,7R)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0^{2,6}]undecan-1-yl]carbamoyl}oxy)acetic acid ChemAxon Traditional IUPAC Name ({[(2R,6R,7R)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0^{2,6}]undecan-1-yl]carbamoyl}oxy)acetic acid ChemAxon Molecular Weight 429.4232 ChemAxon Monoisotopic Weight 429.153600105 ChemAxon SMILES [H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(CC[C@@]2([H])CC1)NC(=O)OCC(O)=O)C1=CC=C(NC(C)=O)C=C1 ChemAxon Molecular Formula C21H23N3O7 ChemAxon InChI InChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,16-17H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12-,16-,17+,21-/m1/s1 ChemAxon InChIKey InChIKey=WBCOLMYVEBTZOA-OKRSVSQCSA-N ChemAxon Polar Surface Area (PSA) 142.11 ChemAxon Refractivity 106 ChemAxon Polarizability 42.89 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.47 ChemAxon pKa (strongest basic) -1.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 444144 PubChem Substance 99444255 PDB FRA BE0003836 Ig kappa chain C region Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ig kappa chain C region Involved in antigen binding IGKC 2p12 None 5.68 11608.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:5716 GeneCards IGKC GenBank Gene Database J00241 GenBank Protein Database 185945 UniProtKB P01834 UniProt Accession IGKC_HUMAN >Ig kappa chain C region TVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDS KDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC PF07654 C1-set "
drug:[4-(4-Hydroxy-3-Iodo-Phenoxy)-3,5-Diiodo-Phenyl]-Acetic Acid	" experimental This compound belongs to the diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Diarylethers Organic Compounds Organooxygen Compounds Ethers Diarylethers Phenylacetic Acid Derivatives o-Iodophenols Phenol Ethers Iodobenzenes Aryl Iodides Polyamines Enols Carboxylic Acids Enolates Organoiodides 2-iodophenol phenol ether 2-halophenol phenol derivative iodobenzene benzene aryl iodide aryl halide carboxylic acid polyamine enol enolate carboxylic acid derivative organohalogen organoiodide logP 5.27 ALOGPS logS -5.1 ALOGPS Water Solubility 5.39e-03 g/l ALOGPS logP 5.59 ChemAxon IUPAC Name 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid ChemAxon Traditional IUPAC Name tiratricol ChemAxon Molecular Weight 621.9323 ChemAxon Monoisotopic Weight 621.763489036 ChemAxon SMILES OC(=O)CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1 ChemAxon Molecular Formula C14H9I3O4 ChemAxon InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20) ChemAxon InChIKey InChIKey=UOWZUVNAGUAEQC-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 66.76 ChemAxon Refractivity 105.67 ChemAxon Polarizability 40.54 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.31 ChemAxon pKa (strongest basic) -6.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 5803 PubChem Substance 46504696 BindingDB 18862 PDB 4HY IUPHAR 2637 Guide to Pharmacology 2637 BE0000315 Thyroid hormone receptor beta Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Thyroid hormone receptor beta Involved in transcription factor activity High affinity receptor for triiodothyronine THRB 3p24.2 Nucleus None 7.11 52788.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:11799 GenAtlas THRB GeneCards THRB GenBank Gene Database X04707 GenBank Protein Database 31207 IUPHAR 589 Guide to Pharmacology 84 UniProtKB P10828 UniProt Accession THB_HUMAN >Thyroid hormone receptor beta-1 MTPNSMTENGLTAWDKPKHCPDREHDWKLVGMSEACLHRKSHSERRSTLKNEQSSPHLIQ TTWTSSIFHLDHDDVNDQSVSSAQTFQTEEKKCKGYIPSYLDKDELCVVCGDKATGYHYR CITCEGCKGFFRRTIQKNLHPSYSCKYEGKCVIDKVTRNQCQECRFKKCIYVGMATDLVL DDSKRLAKRKLIEENREKRRREELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWK QKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCED QIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSL SSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPK LLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED >1371 bp ATGACAGAAAATGGCCTTACAGCTTGGGACAAACCGAAGCACTGTCCAGACCGAGAACAC GACTGGAAGCTAGTAGGAATGTCTGAAGCCTGCCTACATAGGAAGAGCCATTCAGAGAGG CGCAGCACGTTGAAAAATGAACAGTCGTCGCCACATCTCATCCAGACCACTTGGACTAGC TCAATATTCCATCTGGACCATGATGATGTGAACGACCAGAGTGTCTCAAGTGCCCAGACC TTCCAAACGGAGGAGAAGAAATGTAAAGGGTACATCCCCAGTTACTTAGACAAGGACGAG CTCTGTGTAGTGTGTGGTGACAAAGCCACCGGGTATCACTACCGCTGTATCACGTGTGAA GGCTGCAAGGGTTTCTTTAGAAGAACCATTCAGAAAAATCTCCATCCATCCTATTCCTGT AAATATGAAGGAAAATGTGTCATAGACAAAGTCACGCGAAATCAGTGCCAGGAATGTCGC TTTAAGAAATGCATCTATGTTGGCATGGCAACAGATTTGGTGCTGGATGACAGCAAGAGG CTGGCCAAGAGGAAGCTGATAGAGGAGAACCGGGAGAAAAGACGGCGGGAAGAGCTGCAG AAGTCCATCGGGCACAAGCCAGAGCCCACAGACGAGGAATGGGAGCTCATCAAAACTGTC ACCGAAGCCCATGTGGCGACCAACGCCCAAGGCAGCCACTGGAAGCAAAAACCGAAATTT CTGCCAGAAGACATTGGACAAGCACCAATAGTCAATGCCCCAGAAGGTGGAAAGGTTGAC TTGGAAGCCTTCAGCCATTTTACAAAAATCATCACACCAGCAATTACCAGAGTGGTGGAT TTTGCCAAAAAGTTGCCTATGTTTTGTGAGCTGCCATGTGAAGACCAGATCATCCTCCTC AAAGGCTGCTGCATGGAGATCATGTCCCTTCGCGCTGCTGTGCGCTATGACCCGGAAAGT GAGACTTTAACCTTGAATGGGGAAATGGCAGTGATACGGGGCCAGCTGAAAAATGGGGGT CTTGGGGTGGTGTCAGACGCCATCTTTGACCTAGGCATGTCTCTGTCTTCTTTCAACCTG GATGACACTGAAGTAGCCCTCCTTCAGGCCGTCCTGCTGATGTCTTCAGATCGCCCGGGG CTTGCCTGTGTTGAGAGAATAGAAAAGTACCAAGATAGTTTCCTGCTGGCCTTTGAACAC TATATCAATTACCGAAAACACCACGTGACACACTTTTGGCCAAAACTCCTGATGAAGGTG ACAGATCTGCGGATGATAGGAGCCTGCCATGCCAGCCGCTTCCTGCACATGAAGGTGGAA TGCCCCACAGAACTCCTCCCCCCTTTGTTCCTGGAAGTGTTCGAGGATTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function thyroid hormone receptor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism "
drug:[4-(4-Hydroxy-Benzyl)-2-(2-Hydroxy-1-Methyl-Ethyl)-5-Oxo-Imidazolidin-1-Yl]-Acetic Acid	" experimental This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Phenols and Derivatives Imidazolidinones Tertiary Carboxylic Acid Amides Polyols Tertiary Amines 1,2-Aminoalcohols Polyamines Primary Alcohols Enols Carboxylic Acids Dialkylamines Enolates Monoalkylamines phenol derivative benzene imidazolidinone imidazolidine tertiary carboxylic acid amide 1,2-aminoalcohol tertiary amine carboxamide group polyol secondary amine enol carboxylic acid enolate secondary aliphatic amine polyamine primary alcohol primary aliphatic amine alcohol amine primary amine organonitrogen compound logP -2.4 ALOGPS logS -1.7 ALOGPS Water Solubility 5.93e+00 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name 2-[(2S,4S)-2-[(1S)-1-amino-2-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-5-oxoimidazolidin-1-yl]acetic acid ChemAxon Traditional IUPAC Name [(2S,4S)-2-[(1S)-1-amino-2-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-5-oxoimidazolidin-1-yl]acetic acid ChemAxon Molecular Weight 309.3178 ChemAxon Monoisotopic Weight 309.132470733 ChemAxon SMILES N[C@H](CO)[C@H]1N[C@@H](CC2=CC=C(O)C=C2)C(=O)N1CC(O)=O ChemAxon Molecular Formula C14H19N3O5 ChemAxon InChI InChI=1S/C14H19N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-4,10-11,13,16,18-19H,5-7,15H2,(H,20,21)/t10-,11+,13+/m1/s1 ChemAxon InChIKey InChIKey=IOOVFQXJDCDSOE-MDZLAQPJSA-N ChemAxon Polar Surface Area (PSA) 136.12 ChemAxon Refractivity 76.25 ChemAxon Polarizability 30.65 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 3.47 ChemAxon pKa (strongest basic) 8.01 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936708 PubChem Substance 46505470 PDB CSY "
drug:[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID	" experimental This compound belongs to the phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Phenylpiperidines Organic Compounds Heterocyclic Compounds Piperidines Phenylpiperidines Aminobenzenesulfonamides Alpha Amino Acids and Derivatives Sulfonamides Sulfonyls Tertiary Amines Carboxylic Acids Enolates Polyamines alpha-amino acid or derivative benzenesulfonamide benzene sulfonic acid derivative sulfonamide sulfonyl tertiary amine polyamine carboxylic acid derivative carboxylic acid enolate amine organonitrogen compound logP 2.14 ALOGPS logS -4.5 ALOGPS Water Solubility 1.27e-02 g/l ALOGPS logP 1.97 ChemAxon IUPAC Name 2-{[4-(4-phenylpiperidin-1-yl)benzene]sulfonamido}acetic acid ChemAxon Traditional IUPAC Name 4-(4-phenylpiperidin-1-yl)benzenesulfonamidoacetic acid ChemAxon Molecular Weight 374.454 ChemAxon Monoisotopic Weight 374.130027892 ChemAxon SMILES OC(=O)CNS(=O)(=O)C1=CC=C(C=C1)N1CCC(CC1)C1=CC=CC=C1 ChemAxon Molecular Formula C19H22N2O4S ChemAxon InChI InChI=1S/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23) ChemAxon InChIKey InChIKey=GNSLACGSDSJAIQ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 86.71 ChemAxon Refractivity 100.41 ChemAxon Polarizability 40.03 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.61 ChemAxon pKa (strongest basic) 3.24 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 1948 PubChem Substance 99444457 ChemSpider 1872 PDB IN7 BE0001116 Stromelysin-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Stromelysin-1 Involved in protease activity Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase MMP3 11q22.3 Cytoplasmic None 6.07 53978.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7173 GenAtlas MMP3 GeneCards MMP3 GenBank Gene Database X05232 GenBank Protein Database 36633 UniProtKB P08254 UniProt Accession MMP3_HUMAN EC 3.4.24.17 Matrix metalloproteinase-3 MMP-3 SL-1 Stromelysin-1 precursor Transin-1 >Stromelysin-1 precursor MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQFVRRKDSGPV VKKIREMQKFLGLEVTGKLDSDTLEVMRKPRCGVPDVGHFRTFPGIPKWRKTHLTYRIVN YTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNV LAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLY HSLTDLTRFRLSQDDINGIQSLYGPPPDSPETPLVPTEPVPPEPGTPANCDPALSFDAVS TLRGEILIFKDRHFWRKSLRKLEPELHLISSFWPSLPSGVDAAYEVTSKDLVFIFKGNQF WAIRGNEVRAGYPRGIHTLGFPPTVRKIDAAISDKEKNKTYFFVEDKYWRFDEKRNSMEP GFPKQIAEDFPGIDSKIDAVFEEFGFFYFFTGSSQLEFDPNAKKVTHTLKSNSWLNC >1434 bp ATGAAGAGTCTTCCAATCCTACTGTTGCTGTGCGTGGCAGTTTGCTCAGCCTATCCATTG GATGGAGCTGCAAGGGGTGAGGACACCAGCATGAACCTTGTTCAGAAATATCTAGAAAAC TACTACGACCTCAAAAAAGATGTGAAACAGTTTGTTAGGAGAAAGGACAGTGGTCCTGTT GTTAAAAAAATCCGAGAAATGCAGAAGTTCCTTGGATTGGAGGTGACGGGGAAGCTGGAC TCCGACACTCTGGAGGTGATGCGCAAGCCCAGGTGTGGAGTTCCTGATGTTGGTCACTTC AGAACCTTTCCTGGCATCCCGAAGTGGAGGAAAACCCACCTTACATACAGGATTGTGAAT TATACACCAGATTTGCCAAAAGATGCTGTTGATTCTGCTGTTGAGAAAGCTCTGAAAGTC TGGGAAGAGGTGACTCCACTCACATTCTCCAGGCTGTATGAAGGAGAGGCTGATATAATG ATCTCTTTTGCAGTTAGAGAACATGGAGACTTTTACCCTTTTGATGGACCTGGAAATGTT TTGGCCCATGCCTATGCCCCTGGGCCAGGGATTAATGGAGATGCCCACTTTGATGATGAT GAACAATGGACAAAGGATACAACAGGGACCAATTTATTTCTCGTTGCTGCTCATGAAATT GGCCACTCCCTGGGTCTCTTTCACTCAGCCAACACTGAAGCTTTGATGTACCCACTCTAT CACTCACTCACAGACCTGACTCGGTTCCGCCTGTCTCAAGATGATATAAATGGCATTCAG TCCCTCTATGGACCTCCCCCTGACTCCCCTGAGACCCCCCTGGTACCCACGGAACCTGTC CCTCCAGAACCTGGGACGCCAGCCAACTGTGATCCTGCTTTGTCCTTTGATGCTGTCAGC ACTCTGAGGGGAGAAATCCTGATCTTTAAAGACAGGCACTTTTGGCGCAAATCCCTCAGG AAGCTTGAACCTGAATTGCATTTGATCTCTTCATTTTGGCCATCTCTTCCTTCAGGCGTG GATGCCGCATATGAAGTTACTAGCAAGGACCTCGTTTTCATTTTTAAAGGAAATCAATTC TGGGCCATCAGAGGAAATGAGGTACGAGCTGGATACCCAAGAGGCATCCACACCCTAGGT TTCCCTCCAACCGTGAGGAAAATCGATGCAGCCATTTCTGATAAGGAAAAGAACAAAACA TATTTCTTTGTAGAGGACAAATACTGGAGATTTGATGAGAAGAGAAATTCCATGGAGCCA GGCTTTCCCAAGCAAATAGCTGAAGACTTTCCAGGGATTGACTCAAAGATTGATGCTGTT TTTGAAGAATTTGGGTTCTTTTATTTCTTTACTGGATCTTCACAGTTGGAGTTTGACCCA AATGCAAAGAAAGTGACACACACTTTGAAGAGTAACAGCTGGCTTAATTGTTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix component extracellular matrix (sensu Metazoa) function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding function catalytic activity function hydrolase activity process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism "
drug:[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid	" experimental This compound belongs to the phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Phenylpyrroles Organic Compounds Heterocyclic Compounds Pyrroles Substituted Pyrroles Phenylacetic Acid Derivatives Naphthalenes Pyrrolopyridines Pyridines and Derivatives Polyamines Enolates Carboxylic Acids pyrrolopyridine pyridine benzene carboxylic acid derivative enolate polyamine carboxylic acid organonitrogen compound logP 5.39 ALOGPS logS -6.2 ALOGPS Water Solubility 2.32e-04 g/l ALOGPS logP 4.86 ChemAxon IUPAC Name 2-{4-[5-(naphthalen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl}acetic acid ChemAxon Traditional IUPAC Name {4-[5-(naphthalen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl}acetic acid ChemAxon Molecular Weight 378.4226 ChemAxon Monoisotopic Weight 378.13682783 ChemAxon SMILES OC(=O)CC1=CC=C(C=C1)C1=CNC2=NC=C(C=C12)C1=CC=C2C=CC=CC2=C1 ChemAxon Molecular Formula C25H18N2O2 ChemAxon InChI InChI=1S/C25H18N2O2/c28-24(29)11-16-5-7-18(8-6-16)23-15-27-25-22(23)13-21(14-26-25)20-10-9-17-3-1-2-4-19(17)12-20/h1-10,12-15H,11H2,(H,26,27)(H,28,29) ChemAxon InChIKey InChIKey=SWXKLXXVFMYMDP-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 65.98 ChemAxon Refractivity 112.97 ChemAxon Polarizability 42.2 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.84 ChemAxon pKa (strongest basic) 3.79 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11952989 PubChem Substance 99444308 ChemSpider 10127298 PDB GMG BE0004105 Serine/threonine-protein kinase Sgk1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase Sgk1 Involved in ATP binding Protein kinase that plays an important role in cellular stress response. Activates certain potassium, sodium, and chloride channels, suggesting an involvement in the regulation of processes such as cell survival, neuronal excitability and renal sodium excretion. Sustained high levels and activity may contribute to conditions such as hypertension and diabetic nephropathy. Mediates cell survival signals, phosphorylates and negatively regulates pro-apoptotic FOXO3A. Phosphorylates NEDD4L, which leads to its inactivation and to the subsequent activation of various channels and transporters such as ENaC, KCNA3/Kv1.3 or EAAT1. Isoform 2 exhibited a greater effect on cell plasma membrane expression of ENaC and Na(+) transport than isoform 1 SGK1 6q23 Cytoplasm. Nucleus. Endoplasmic reticulum None 8.81 48942.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:10810 GeneCards SGK1 GenBank Gene Database Y10032 GenBank Protein Database 1834511 UniProtKB O00141 UniProt Accession SGK1_HUMAN Serum/glucocorticoid-regulated kinase 1 >Serine/threonine-protein kinase Sgk1 MTVKTEAAKGTLTYSRMRGMVAILIAFMKQRRMGLNDFIQKIANNSYACKHPEVQSILKI SQPQEPELMNANPSPPPSPSQQINLGPSSNPHAKPSDFHFLKVIGKGSFGKVLLARHKAE EVFYAVKVLQKKAILKKKEEKHIMSERNVLLKNVKHPFLVGLHFSFQTADKLYFVLDYIN GGELFYHLQRERCFLEPRARFYAAEIASALGYLHSLNIVYRDLKPENILLDSQGHIVLTD FGLCKENIEHNSTTSTFCGTPEYLAPEVLHKQPYDRTVDWWCLGAVLYEMLYGLPPFYSR NTAEMYDNILNKPLQLKPNITNSARHLLEGLLQKDRTKRLGAKDDFMEIKSHVFFSLINW DDLINKKITPPFNPNVSGPNDLRHFDPEFTEEPVPNSIGKSPDSVLVTASVKEAAEAFLG FSYAPPTDSFL >1296 bp ATGACGGTGAAAACTGAGGCTGCTAAGGGCACCCTCACTTACTCCAGGATGAGGGGCATG GTGGCAATTCTCATCGCTTTCATGAAGCAGAGGAGGATGGGTCTGAACGACTTTATTCAG AAGATTGCCAATAACTCCTATGCATGCAAACACCCTGAAGTTCAGTCCATCTTGAAGATC TCCCAACCTCAGGAGCCTGAGCTTATGAATGCCAACCCTTCTCCTCCACCAAGTCCTTCT CAGCAAATCAACCTTGGCCCGTCGTCCAATCCTCATGCTAAACCATCTGACTTTCACTTC TTGAAAGTGATCGGAAAGGGCAGTTTTGGAAAGGTTCTTCTAGCAAGACACAAGGCAGAA GAAGTGTTCTATGCAGTCAAAGTTTTACAGAAGAAAGCAATCCTGAAAAAGAAAGAGGAG AAGCATATTATGTCGGAGCGGAATGTTCTGTTGAAGAATGTGAAGCACCCTTTCCTGGTG GGCCTTCACTTCTCTTTCCAGACTGCTGACAAATTGTACTTTGTCCTAGACTACATTAAT GGTGGAGAGTTGTTCTACCATCTCCAGAGGGAACGCTGCTTCCTGGAACCACGGGCTCGT TTCTATGCTGCTGAAATAGCCAGTGCCTTGGGCTACCTGCATTCACTGAACATCGTTTAT AGAGACTTAAAACCAGAGAATATTTTGCTAGATTCACAGGGACACATTGTCCTTACTGAT TTCGGACTCTGCAAGGAGAACATTGAACACAACAGCACAACATCCACCTTCTGTGGCACG CCGGAGTATCTCGCACCTGAGGTGCTTCATAAGCAGCCTTATGACAGGACTGTGGACTGG TGGTGCCTGGGAGCTGTCTTGTATGAGATGCTGTATGGCCTGCCGCCTTTTTATAGCCGA AACACAGCTGAAATGTACGACAACATTCTGAACAAGCCTCTCCAGCTGAAACCAAATATT ACAAATTCCGCAAGACACCTCCTGGAGGGCCTCCTGCAGAAGGACAGGACAAAGCGGCTC GGGGCCAAGGATGACTTCATGGAGATTAAGAGTCATGTCTTCTTCTCCTTAATTAACTGG GATGATCTCATTAATAAGAAGATTACTCCCCCTTTTAACCCAAATGTGAGTGGGCCCAAC GAGCTACGGCACTTTGACCCCGAGTTTACCGAAGAGCCTGTCCCCAACTCCATTGGCAAG TCCCCTGACAGCGTCCTCGTCACAGCCAGCGTCAAGGAAGCTGCCGAGGCTTTCCTAGGC TTTTCCTATGCGCCTCCCACGGACTCTTTCCTCTGA PF00069 Pkinase PF00433 Pkinase_C function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:[4-(6-Chloro-Naphthalene-2-Sulfonyl)-Piperazin-1-Yl]-(3,4,5,6-Tetrahydro-2h-[1,4']Bipyridinyl-4-Yl)-Methanone	" experimental This compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Naphthalenes Organic Compounds Benzenoids Acenes and Derivatives Naphthalenes Benzenesulfonamides Piperidinecarboxylic Acids Aminopyridines and Derivatives Chlorobenzenes Diazinanes Aryl Chlorides Piperazines Tertiary Carboxylic Acid Amides Sulfonyls Sulfonamides Tertiary Amines Polyamines Enolates Carboxylic Acids Organochlorides aminopyridine chlorobenzene pyridine 1,4-diazinane aryl chloride benzene aryl halide piperazine piperidine sulfonic acid derivative sulfonamide sulfonyl tertiary carboxylic acid amide tertiary amine carboxamide group polyamine enolate carboxylic acid derivative carboxylic acid organonitrogen compound organohalogen organochloride amine logP 2.97 ALOGPS logS -4.2 ALOGPS Water Solubility 3.43e-02 g/l ALOGPS logP 2.85 ChemAxon IUPAC Name 1-(6-chloronaphthalene-2-sulfonyl)-4-{[1-(pyridin-4-yl)piperidin-4-yl]carbonyl}piperazine ChemAxon Traditional IUPAC Name 1-(6-chloronaphthalene-2-sulfonyl)-4-{[1-(pyridin-4-yl)piperidin-4-yl]carbonyl}piperazine ChemAxon Molecular Weight 499.025 ChemAxon Monoisotopic Weight 498.149239147 ChemAxon SMILES ClC1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)C1=CC=NC=C1 ChemAxon Molecular Formula C25H27ClN4O3S ChemAxon InChI InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2 ChemAxon InChIKey InChIKey=ZLAKCKVFSRSENR-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 73.82 ChemAxon Refractivity 133.65 ChemAxon Polarizability 51.65 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 8.72 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 446399 PubChem Substance 46507292 ChemSpider 393768 PDB ZEN BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE	" experimental This compound belongs to the quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Quinazolinamines Organic Compounds Heterocyclic Compounds Naphthyridines Quinazolines Aminopyrimidines and Derivatives Benzene and Substituted Derivatives Azomethines Pyrazoles Cyclic Alcohols and Derivatives Nitriles Polyamines Secondary Amines aminopyrimidine pyrimidine benzene azole azomethine pyrazole cyclic alcohol secondary amine polyamine carbonitrile nitrile amine organonitrogen compound logP 4.44 ALOGPS logS -4.3 ALOGPS Water Solubility 1.93e-02 g/l ALOGPS logP 4.8 ChemAxon IUPAC Name 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile ChemAxon Traditional IUPAC Name 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile ChemAxon Molecular Weight 381.4332 ChemAxon Monoisotopic Weight 381.170193643 ChemAxon SMILES N#CCC1C=CC(C=C1)=NC1=NC2=CC=CC=C2C(NC2=NNC(=C2)C2CC2)=N1 ChemAxon Molecular Formula C22H19N7 ChemAxon InChI InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16- ChemAxon InChIKey InChIKey=AWMNWCNUTIFHRJ-JLPGSUDCSA-N ChemAxon Polar Surface Area (PSA) 102.64 ChemAxon Refractivity 116.81 ChemAxon Polarizability 42.45 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.41 ChemAxon pKa (strongest basic) 3.56 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937100 PubChem Substance 99444324 ChemSpider 22377303 PDB GVD BE0004041 STE20-like serine/threonine-protein kinase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown STE20-like serine/threonine-protein kinase Involved in ATP binding Mediates apoptosis and actin stress fiber dissolution (By similarity) SLK 10q24.33 Cytoplasm (By similarity) None 4.8 142694.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:11088 GeneCards SLK GenBank Gene Database AB002804 GenBank Protein Database 1944185 UniProtKB Q9H2G2 UniProt Accession SLK_HUMAN CTCL tumor antigen se20-9 hSLK Serine/threonine-protein kinase 2 STE20-like kinase STE20-related kinase STE20-related serine/threonine-protein kinase >STE20-like serine/threonine-protein kinase MSFFNFRKIFKLGSEKKKKQYEHVKRDLNPEDFWEIIGELGDGAFGKVYKAQNKETSVLA AAKVIDTKSEEELEDYMVEIDILASCDHPNIVKLLDAFYYENNLWILIEFCAGGAVDAVM LELERPLTESQIQVVCKQTLDALNYLHDNKIIHRDLKAGNILFTLDGDIKLADFGVSAKN TRTIQRRDSFIGTPYWMAPEVVMCETSKDRPYDYKADVWSLGITLIEMAEIEPPHHELNP MRVLLKIAKSEPPTLAQPSRWSSNFKDFLKKCLEKNVDARWTTSQLLQHPFVTVDSNKPI RELIAEAKAEVTEEVEDGKEEDEEEETENSLPIPASKRASSDLSIASSEEDKLSQNACIL ESVSEKTERSNSEDKLNSKILNEKPTTDEPEKAVEDINEHITDAQLEAMTELHDRTAVIK ENEREKRPKLENLPDTEDQETVDINSVSEGKENNIMITLETNIEHNLKSEEEKDQEKQQM FENKLIKSEEIKDTILQTVDLVSQETGEKEANIQAVDSEVGLTKEDTQEKLGEDDKTQKD VISNTSDVIGTCEAADVAQKVDEDSAEDTQSNDGKEVVEVGQKLINKPMVGPEAGGTKEV PIKEIVEMNEIEEGKNKEQAINSSENIMDINEEPGTTEGEEITESSSTEEMEVRSVVADT DQKALGSEVQDASKVTTQIDKEKKEIPVSIKKEPEVTVVSQPTEPQPVLIPSININSDSG ENKEEIGSLSKTETILPPESENPKENDNDSGTGSTADTSSIDLNLSISSFLSKTKDSGSI SLQETRRQKKTLKKTRKFIVDGVEVSVTTSKIVTDSDSKTEELRFLRRQELRELRFLQKE EQRAQQQLNSKLQQQREQIFRRFEQEMMSKKRQYDQEIENLEKQQKQTIERLEQEHTNRL RDEAKRIKGEQEKELSKFQNMLKNRKKEVINEVEKAPKELRKELMKRRKEELAQSQHAQE QEFVQKQQQELDGSLKKIIQQQKAELANIERECLNNKQQLMRAREAAIWELEERHLQEKH QLLKQQLKDQYFMQRHQLLKRHEKETEQMQRYNQRLIEELKNRQTQERARLPKIQRSEAK TRMAMFKKSLRINSTATPDQDRDKIKQFAAQEEKRQKNERMAQHQKHENQMRDLQLQCEA NVRELHQLQNEKCHLLVEHETQKLKELDEEHSQELKEWREKLRPRKKTLEEEFARKLQEQ EVFFKMTGESECLNPSTQSRISKFYPIPSLHSTGS >3615 bp ATGTCCTTCTTCAATTTCCGTAAGATCTTCAAGTTGGGGAGCGAGAAGAAGAAGAAGCAG TACGAACACGTGAAGAGGGACCTGAACCCCGAAGACTTTTGGGAGATTATAGGAGAACTG GGCGACGGAGCCTTTGGGAAAGTGTACAAGGCCCAGAATAAAGAGACCAGTGTTTTAGCT GCTGCAAAAGTGATTGACACTAAATCTGAAGAAGAACTTGAAGATTACATGGTAGAGATT GACATATTAGCATCTTGTGATCACCCAAATATAGTCAAGCTTCTAGATGCCTTCTATTAT GAGAACAATCTTTGGATCCTCATTGAATTTTGTGCAGGTGGAGCAGTAGATGCTGTGATG CTTGAACTTGAGAGACCATTAACTGAGTCCCAAATACAAGTAGTTTGCAAGCAGACTTTA GATGCATTGAACTACTTACATGATAATAAGATCATCCACAGAGATCTGAAGGCTGGCAAC ATTCTCTTTACCTTAGATGGAGATATCAAATTGGCGGATTTTGGAGTATCAGCTAAAAAC ACGAGGACAATTCAAAGAAGAGATTCCTTTATTGGTACACCATATTGGATGGCTCCTGAA GTAGTCATGTGTGAAACATCTAAGGACAGACCCTATGACTACAAAGCTGATGTTTGGTCC CTGGGTATCACTTTAATAGAAATGGCTGAGATAGAACCACCTCATCATGAATTAAATCCA ATGCGAGTGCTGCTAAAAATAGCAAAATCTGAGCCACCTACATTAGCACAGCCATCCAGA TGGTCTTCAAATTTTAAGGACTTTCTAAAGAAATGCTTAGAAAAGAATGTGGATGCCAGG TGGACTACATCTCAGCTGCTGCAGCATCCCTTTGTTACTGTTGATTCCAACAAACCCATC CGAGAATTGATTGCAGAGGCGAAGGCTGAAGTAACAGAAGAAGTTGAAGATGGCAAAGAG GAAGATGAAGAGGAGGAAACAGAAAATTCTCTGCCAATACCTGCAAGTAAGCGTGCATCT TCTGACCTTAGTATCGCCAGCTCTGAAGAAGATAAACTTTCACAAAATGCTTGTATTTTG GAGTCTGTCTCAGAAAAAACAGAACGTAGTAACTCTGAAGATAAACTCAACAGCAAAATT CTTAATGAAAAACCCACCACTGATGAACCTGAAAAGGCTGTGGAGGATATTAATGAACAT ATTACCGATGCTCAGTTAGAAGCAATGACTGAACTCCATGACAGAACAGCAGTAATCAAG GAGAATGAAAGAGAGAAGAGGCCCAAGCTTGAAAATCTGCCTGACACAGAAGACCAAGAA ACTGTGGACATTAATTCAGTCAGTGAAGGAAAAGAGAATAATATAATGATAACCTTAGAA ACAAATATTGAACATAATCTAAAATCTGAGGAAGAAAAGGATCAGGAAAAGCAACAGATG TTTGAAAATAAGCTTATAAAATCTGAAGAAATTAAAGATACTATTTTGCAAACAGTAGAT TTAGTTTCTCAAGAGACTGGAGAAAAAGAGGCAAATATTCAGGCAGTTGATAGTGAAGTT GGGCTTACAAAGGAAGACACCCAAGAGAAATTGGGGGAAGACGACAAAACTCAAAAAGAT GTGATTAGCAATACAAGTGATGTGATAGGAACATGTGAGGCAGCAGATGTGGCTCAGAAA GTGGATGAAGACAGTGCTGAGGATACGCAGAGTAATGATGGGAAAGAAGTGGTCGAAGTA GGCCAGAAATTAATTAATAAGCCCATGGTGGGTCCTGAGGCTGGTGGTACTAAGGAAGTT CCTATTAAAGAAATAGTTGAAATGAATGAAATAGAAGAAGGTAAAAATAAGGAACAAGCA ATAAACAGTTCAGAGAACATAATGGACATCAATGAGGAACCAGGAACAACTGAAGGTGAA GAAATCACTGAGTCAAGTAGCACTGAAGAAATGGAGGTCAGAAGTGTGGTGGCTGATACT GACCAAAAGGCTTTAGGAAGTGAAGTTCAGGATGCTTCTAAAGTCACTACTCAGATAGAT AAAGAGAAAAAAGAAATTCCAGTGTCAATTAAAAAAGAGCCTGAAGTTACTGTAGTTTCA CAGCCCACTGAACCTCAGCCTGTTCTAATACCCAGTATTAATATCAACTCTGACAGTGGA GAAAATAAAGAAGAAATAGGTTCTTTATCAAAAACTGAAACTATTCTGCCACCAGAATCT GAGAATCCAAAGGAAAATGATAATGATTCAGGCACTGGTTCCACTGCTGATACTAGCAGT ATTGACTTGAATTTATCCATCTCTAGCTTTCTAAGTAAAACTAAAGACAGTGGATCGATA TCTTTACAAGAAACAAGAAGACAAAAGAAAACATTGAAGAAAACACGCAAATTTATTGTT GATGGTGTAGAAGTGAGTGTAACAACATCAAAGATAGTTACAGATAGTGATTCCAAAACT GAAGAATTGCGGTTTCTTAGACGTCAGGAACTTCGGGAATTAAGATTTCTTCAGAAAGAA GAGCAAAGAGCCCAACAACAGCTCAATAGCAAACTACAGCAACAACGAGAACAAATTTTC CGGCGCTTTGAGCAGGAAATGATGAGTAAAAAGCGACAATATGACCAGGAAATTGAGAAT CTAGAAAAACAGCAGAAACAGACTATCGAACGCCTGGAACAAGAGCACACAAATCGCTTG CGAGATGAAGCCAAACGCATCAAAGGAGAACAAGAGAAAGAGTTGTCCAAATTTCAGAAT ATGCTGAAGAACCGAAAGAAGGAGGAACAAGAGTTTGTTCAGAAACAACAGCAAGAATTA GATGGCTCTCTGAAAAAGATCATCCAGCAGCAGAAGGCAGAGTTAGCTAATATTGAGAGA GAGTGCCTGAATAACAAGCAACAGCTCATGAGAGCTCGAGAAGCTGCAATTTGGGAGCTC GAAGAACGACACTTACAAGAAAAACACCAGCTGCTCAAACAGCAGCTTAAAGATCAGTAT TTCATGCAAAGACATCAGCTACTTAAGCGCCACGAGAAGGAAACAGAGCAAATGCAGCGT TACAATCAAAGACTTATTGAGGAATTGAAAAACAGACAGACTCAAGAAAGAGCAAGACTG CCCAAGATTCAGCGCAGTGAAGCCAAGACTCGAATGGCCATGTTTAAGAAGAGTTTGAGA ATTAACTCAACAGCCACACCAGATCAGGACCGTGATAAAATTAAACAGTTTGCTGCACAA GAAGAAAAGAGGCAGAAAAATGAGAGAATGGCTCAGCATCAGAAACATGAGAATCAAATG CGAGATCTTCAGTTGCAGTGTGAAGCCAATGTCCGCGAACTGCATCAGCTGCAGAATGAA AAATGCCACTTGTTGGTTGAGCATGAGACTCAGAAACTGAAGGAGTTAGATGAGGAACAT AGCCAAGAATTAAAGGAGTGGAGAGAGAAATTGAGACCTAGGAAAAAGACACTGGAAGAA GAGTTTGCCAGGAAACTACAGGAACAGGAAGTATTCTTTAAAATGACTGGGGAGTCTGAA TGCCTTAACCCATCAACACAGAGCCGGATTTCCAAATTTTATCCTATTCCCAGCTTGCAT TCCACCGGATCATAA PF00069 Pkinase function nuclease activity function hydrolase activity function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleic acid binding function nucleotide binding function binding function purine nucleotide binding function hydrolase activity, acting on ester bonds function adenyl nucleotide binding function DNA binding function catalytic activity function transferase activity function ATP binding function transferase activity, transferring phosphorus-containing groups process nucleotide-excision repair process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process process DNA metabolism process metabolism process DNA repair process cellular metabolism BE0004108 Calcium/calmodulin-dependent protein kinase type II subunit delta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Calcium/calmodulin-dependent protein kinase type II subunit delta CAMK2D Human UniProtKB Q13557 UniProt Accession KCC2D_HUMAN BE0004109 Serine/threonine-protein kinase MST4 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase MST4 Involved in ATP binding Potential mediator of cell growth. Pro-apoptotic MST4 Cytoplasm. Golgi apparatus None 4.93 46528.4 Human GeneCards MST4 GenBank Gene Database AF231012 GenBank Protein Database 13702675 UniProtKB Q9P289 UniProt Accession MST4_HUMAN Mammalian STE20-like protein kinase 4 MST-4 Mst3 and SOK1-related kinase Serine/threonine-protein kinase MASK STE20-like kinase MST4 >Serine/threonine-protein kinase MST4 MAHSPVAVQVPGMQNNIADPEELFTKLERIGKGSFGEVFKGIDNRTQQVVAIKIIDLEEA EDEIEDIQQEITVLSQCDSSYVTKYYGSYLKGSKLWIIMEYLGGGSALDLLRAGPFDEFQ IATMLKEILKGLDYLHSEKKIHRDIKAANVLLSEQGDVKLADFGVAGQLTDTQIKRNTFV GTPFWMAPEVIQQSAYDSKADIWSLGITAIELAKGEPPNSDMHPMRVLFLIPKNNPPTLV GDFTKSFKEFIDACLNKDPSFRPTAKELLKHKFIVKNSKKTSYLTELIDRFKRWKAEGHS DDESDSEGSDSESTSRENNTHPEWSFTTVRKKPDPKKVQNGAEQDLVQTLSCLSMIITPA FAELKQQDENNASRNQAIEELEKSIAVAEAACPGITDKMVKKLIEKFQKCSADESP >1251 bp ATGGCCCACTCGCCGGTGGCTGTCCAAGTGCCTGGGATGCAGAATAACATAGCTGATCCA GAAGAACTGTTCACAAAATTAGAGCGCATTGGGAAAGGCTCATTTGGGGAAGTTTTCAAA GGAATTGATAACCGTACCCAGCAAGTCGTTGCTATTAAAATCATAGACCTTGAGGAAGCC GAAGATGAAATAGAAGACATTCAGCAAGAAATAACTGTCTTGAGTCAATGTGACAGCTCA TATGTAACAAAATACTATGGGTCATATTTAAAGGGGTCTAAATTATGGATAATAATGGAA TACCTGGGCGGTGGTTCAGCACTGGATCTTCTTCGAGCTGGTCCATTTGATGAGTTCCAG ATTGCTACCATGCTAAAGGAAATTTTAAAAGGTCTGGACTATCTGCATTCAGAAAAGAAA ATTCACCGAGACATAAAAGCTGCCAATGTCTTGCTCTCAGAACAAGGAGATGTTAAACTT GCTGATTTTGGAGTTGCTGGTCAGCTGACAGATACACAGATTAAAAGAAATACCTTTGTG GGAACTCCATTTTGGATGGCTCCTGAAGTTATTCAACAGTCAGCTTATGACTCAAAAGCT GACATTTGGTCATTGGGAATTACTGCTATTGAACTAGCCAAGGGAGAGCCACCTAACTCC GATATGCATCCAATGAGAGTTCTGTTTCTTATTCCCAAAAACAATCCTCCAACTCTTGTT GGAGACTTTACTAAGTCTTTTAAGGAGTTTATTGATGCTTGCCTGAACAAAGATCCATCA TTTCGTCCTACAGCAAAAGAACTTCTGAAACACAAATTCATTGTAAAAAATTCAAAGAAG ACTTCTTATCTGACTGAACTGATAGATCGTTTTAAGAGATGGAAGGCAGAAGGACACAGT GATGATGAATCTGATTCCGAGGGCTCTGATTCGGAATCTACCAGCAGGGAAAACAATACT CATCCTGAATGGAGCTTTACCACCGTACGAAAGAAGCCTGATCCAAAGAAAGTACAGAAT GGGGCAGAGCAAGATCTTGTGCAAACCCTGAGTTGTTTGTCTATGATAATCACACCTGCA TTTGCTGAACTTAAACAGCAGGACGAGAATAACGCTAGCAGGAATCAGGCGATTGAAGAA CTCGAGAAAAGTATTGCTGTGGCTGAAGCCGCCTGTCCCGGCATCACAGATAAAATGGTG AAGAAACTAATTGAAAAATTTCAAAAGTGTTCAGCAGACGAATCCCCCTAA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile	" experimental This compound belongs to the benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group. Benzyl Cyanides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzyl Cyanides Aminopyrimidines and Derivatives Pyrazoles Cyclic Alcohols and Derivatives Polyamines Nitriles Secondary Amines aminopyrimidine pyrimidine pyrazole azole cyclic alcohol polyamine nitrile carbonitrile secondary amine amine organonitrogen compound logP 4.03 ALOGPS logS -3.8 ALOGPS Water Solubility 5.65e-02 g/l ALOGPS logP 3.49 ChemAxon IUPAC Name 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile ChemAxon Traditional IUPAC Name 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile ChemAxon Molecular Weight 360.4157 ChemAxon Monoisotopic Weight 360.18109268 ChemAxon SMILES CNC1=NC(NC2=CC=C(CC#N)C=C2)=NC(NC2=NNC(=C2)C2CC2)=C1 ChemAxon Molecular Formula C19H20N8 ChemAxon InChI InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27) ChemAxon InChIKey InChIKey=MFMSRHREFZCFSN-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 114.34 ChemAxon Refractivity 107.09 ChemAxon Polarizability 40.15 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.29 ChemAxon pKa (strongest basic) 4.47 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 23624249 PubChem Substance 99443639 ChemSpider 22376329 PDB 5CP BE0003792 Calcium/calmodulin-dependent protein kinase type II subunit beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Calcium/calmodulin-dependent protein kinase type II subunit beta Involved in ATP binding CaM-kinase II (CAMK2) is a prominent kinase in the central nervous system that may function in long-term potentiation and neurotransmitter release. Member of the NMDAR signaling complex in excitatory synapses, it may regulate NMDAR-dependent potentiation of the AMPAR and synaptic plasticity (By similarity) CAMK2B 22q12|7p14.3-p14.1 None 7.93 72726.1 Human HUGO Gene Nomenclature Committee (HGNC) GNC:1461 GeneCards CAMK2B GenBank Gene Database AF078803 GenBank Protein Database 5326757 UniProtKB Q13554 UniProt Accession KCC2B_HUMAN CaM kinase II subunit beta CaM-kinase II beta chain CaMK-II subunit beta >Calcium/calmodulin-dependent protein kinase type II beta chain MATTVTCTRFTDEYQLYEDIGKGAFSVVRRCVKLCTGHEYAAKIINTKKLSARDHQKLER EARICRLLKHSNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQI LEAVLHCHQMGVVHRDLKPENLLLASKCKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGY LSPEVLRKEAYGKPVDIWACGVILYILLVGYPPFWDEDQHKLYQQIKAGAYDFPSPEWDT VTPEAKNLINQMLTINPAKRITAHEALKHPWVCQRSTVASMMHRQETVECLKKFNARRKL KGAILTTMLATRNFSVGRQTTAPATMSTAASGTTMGLVEQAKSLLNKKADGVKPQTNSTK NSAAATSPKGTLPPAALEPQTTVIHNPVDGIKESSDSANTTIEDEDAKAPRVPDILSSVR RGSGARSRGAPACPSPAPFSPLPAPSPRISDILNSVRRGSGTPEAEGPLSAGPPPCLSPA LLGPLSSPSPRISDILNSVRRGSGTPEAEAPRQWPPPCPSPTIPGPLPTPSRKQEIIKTT EQLIEAVNNGDFEAYAKICDPGLTSFEPEALGNLVEGMDFHRFYFENLLAKNSKPIHTTI LNPHVHVIGEDAACIAYIRLTQYIDGQGRPRTSQSEETRVWHRRDGKWQNVHFHCSGAPV APLQ >1629 bp ATGGCCACCACGGTGACCTGCACCCGCTTCACCGACGAGTACCAGCTCTACGAGGATATT GGCAAGGGGGCTTTCTCTGTGGTCCGACGCTGTGTCAAGCTCTGCACCGGCCATGAGTAT GCAGCCAAGATCATCAACACCAAGAAGCTGTCAGCCAGAGATCACCAGAAGCTGGAGAGA GAGGCTCGGATCTGCCGCCTTCTGAAGCATTCCAACATCGTGCGTCTCCACGACAGCATC TCCGAGGAGGGCTTCCACTACCTGGTCTTCGATCTGGTCACTGGTGGGGAGCTCTTTGAA GACATTGTGGCGAGAGAGTACTACAGCGAGGCTGATGCCAGTCACTGTATCCAGCAGATC CTGGAGGCCGTTCTCCATTGTCACCAAATGGGGGTCGTCCACAGAGACCTCAAGCCGGAG AACCTGCTTCTGGCCAGCAAGTGCAAAGGGGCTGCAGTGAAGCTGGCAGACTTCGGCCTA GCTATCGAGGTGCAGGGGGACCAGCAGGCATGGTTTGGTTTCGCTGGCACACCAGGCTAC CTGTCCCCTGAGGTCCTTCGCAAAGAGGCGTATGGCAAGCCTGTGGACATCTGGGCATGT GGGGTGATCCTGTACATCCTGCTCGTGGGCTACCCACCCTTCTGGGACGAGGACCAGCAC AAGCTGTACCAGCAGATCAAGGCTGGTGCCTATGACTTCCCGTCCCCTGAGTGGGACACC GTCACTCCTGAAGCCAAAAACCTCATCAACCAGATGCTGACCATCAACCCTGCCAAGCGC ATCACAGCCCATGAGGCCCTGAAGCACCCGTGGGTCTGCCAACGCTCCACGGTAGCATCC ATGATGCACAGACAGGAGACTGTGGAGTGTCTGAAAAAGTTCAATGCCAGGAGAAAGCTC AAGGGAGCCATCCTCACCACCATGCTGGCCACACGGAATTTCTCAGTGGGCAGACAGACC ACCGCTCCGGCCACAATGTCCACCGCGGCCTCCGGCACCACCATGGGGCTGGTGGAACAA GCCAAGAGTTTACTCAACAAGAAAGCAGATGGAGTCAAGCCCCAGACGAATAGCACCAAA AACAGTGCAGCCGCCACCAGCCCCAAAGGGACGCTTCCTCCTGCCGCCCTGGAGCCTCAA ACCACCGTCATCCATAACCCAGTGGACGGGATTAAGGAGTCTTCTGACAGTGCCAATACC ACCATAGAGGATGAAGACGCTAAAGCCCGGAAGCAGGAGATCATTAAGACCACGGAGCAG CTCATCGAGGCCGTCAACAACGGTGACTTTGAGGCCTACGCGAAAATCTGTGACCCAGGG CTGACCTCGTTTGAGCCTGAAGCACTGGGCAACCTGGTTGAAGGGATGGACTTCCACAGA TTCTACTTCGAGAACCTGCTGGCCAAGAACAGCAAGCCGATCCACACGACCATCCTGAAC CCACACGTGCACGTCATTGGAGAGGATGCCGCCTGCATCGCTTACATCCGGCTCACGCAG TACATTGACGGGCAGGGCCGGCCCCGCACCAGCCAGTCTGAGGAGACCCGCGTGTGGCAC CGCCGCGACGGCAAGTGGCAGAACGTGCACTTCCACTGCTCGGGCGCGCCTGTGGCCCCG CTGCAGTGA PF00069 Pkinase PF08332 CaMKII_AD function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process "
drug:[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile	" experimental This compound belongs to the quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Quinazolinamines Organic Compounds Heterocyclic Compounds Naphthyridines Quinazolines Benzyl Cyanides Aminopyrimidines and Derivatives Pyrazoles Cyclic Alcohols and Derivatives Nitriles Polyamines Secondary Amines benzyl-cyanide aminopyrimidine pyrimidine benzene pyrazole cyclic alcohol azole polyamine secondary amine nitrile carbonitrile amine organonitrogen compound logP 4.91 ALOGPS logS -4.3 ALOGPS Water Solubility 2.11e-02 g/l ALOGPS logP 4.8 ChemAxon IUPAC Name 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile ChemAxon Traditional IUPAC Name 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile ChemAxon Molecular Weight 381.4332 ChemAxon Monoisotopic Weight 381.170193643 ChemAxon SMILES N#CCC1=CC=C(NC2=NC3=CC=CC=C3C(NC3=NNC(=C3)C3CC3)=N2)C=C1 ChemAxon Molecular Formula C22H19N7 ChemAxon InChI InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29) ChemAxon InChIKey InChIKey=NVMCVWOODOWOLT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 102.31 ChemAxon Refractivity 112.66 ChemAxon Polarizability 42.16 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12 ChemAxon pKa (strongest basic) 4.32 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 16040294 PubChem Substance 99444437 ChemSpider 10748004 PDB IHH BE0000838 Proto-oncogene tyrosine-protein kinase Src Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Proto-oncogene tyrosine-protein kinase Src Involved in protein kinase activity SRC 20q12-q13 None 7.47 59704.0 Human HUGO Gene Nomenclature Committee (HGNC) 11283 GenAtlas SRC GeneCards SRC GenBank Gene Database AL133293 GenBank Protein Database 10635153 UniProtKB P12931 UniProt Accession SRC_HUMAN c- Src EC 2.7.10.2 p60-Src pp60c-src >Proto-oncogene tyrosine-protein kinase Src GSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGPSAAFAPAAAEP KLFGGFNSSDTVTSPQRAGPLAGGVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDW WLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESE TTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLC HRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLK PGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYL RLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTA RQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERG YRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL >1611 bp ATGGGTAGCAACAAGAGCAAGCCCAAGGATGCCAGCCAGCGGCGCCGCAGCCTGGAGCCC GCCGAGAACGTGCACGGCGCTGGCGGGGGCGCTTTCCCCGCCTCGCAGACCCCCAGCAAG CCAGCCTCGGCCGACGGCCACCGCGGCCCCAGCGCGGCCTTCGCCCCCGCGGCCGCCGAG CCCAAGCTGTTCGGAGGCTTCAACTCCTCGGACACCGTCACCTCCCCGCAGAGGGCGGGC CCGCTGGCCGGTGGAGTGACCACCTTTGTGGCCCTCTATGACTATGAGTCTAGGACGGAG ACAGACCTGTCCTTCAAGAAAGGCGAGCGGCTCCAGATTGTCAACAACACAGAGGGAGAC TGGTGGCTGGCCCACTCGCTCAGCACAGGACAGACAGGCTACATCCCCAGCAACTACGTG GCGCCCTCCGACTCCATCCAGGCTGAGGAGTGGTATTTTGGCAAGATCACCAGACGGGAG TCAGAGCGGTTACTGCTCAATGCAGAGAACCCGAGAGGGACCTTCCTCGTGCGAGAAAGT GAGACCACGAAAGGTGCCTACTGCCTCTCAGTGTCTGACTTCGACAACGCCAAGGGCCTC AACGTGAAGCACTACAAGATCCGCAAGCTGGACAGCGGCGGCTTCTACATCACCTCCCGC ACCCAGTTCAACAGCCTGCAGCAGCTGGTGGCCTACTACTCCAAACACGCCGATGGCCTG TGCCACCGCCTCACCACCGTGTGCCCCACGTCCAAGCCGCAGACTCAGGGCCTGGCCAAG GATGCCTGGGAGATCCCTCGGGAGTCGCTGCGGCTGGAGGTCAAGCTGGGCCAGGGCTGC TTTGGCGAGGTGTGGATGGGGACCTGGAACGGTACCACCAGGGTGGCCATCAAAACCCTG AAGCCTGGCACGATGTCTCCAGAGGCCTTCCTGCAGGAGGCCCAGGTCATGAAGAAGCTG AGGCATGAGAAGCTGGTGCAGTTGTATGCTGTGGTTTCAGAGGAGCCCATTTACATCGTC ACGGAGTACATGAGCAAGGGGAGTTTGCTGGACTTTCTCAAGGGGGAGACAGGCAAGTAC CTGCGGCTGCCTCAGCTGGTGGACATGGCTGCTCAGATCGCCTCAGGCATGGCGTACGTG GAGCGGATGAACTACGTCCACCGGGACCTTCGTGCAGCCAACATCCTGGTGGGAGAGAAC CTGGTGTGCAAAGTGGCGGACTTTGGGCTGGCTCGGCTCATTGAAGACAATGAGTACACG GCGCGGCAAGGTGCCAAATTCCCCATCAAGTGGACGGCTCCAGAAGCTGCCCTCTATGGC CGCTTCACCATCAAGTCGGACGTGTGGTCCTTCGGGATCCTGCTGACTGAGCTCACCACA AAGGGACGGGTGCCCTACCCTGGGATGGTGAACCGCGAGGTGCTGGACCAGGTGGAGCGG GGCTACCGGATGCCCTGCCCGCCGGAGTGTCCCGAGTCCCTGCACGACCTCATGTGCCAG TGCTGGCGGAAGGAGCCTGAGGAGCGGCCCACCTTCGAGTACCTGCAGGCCTTCCTGGAG GACTACTTCACGTCCACCGAGCCCCAGTACCAGCCCGGGGAGAACCTCTAG PF07714 Pkinase_Tyr PF00017 SH2 PF00018 SH3_1 function ATP binding function transferase activity, transferring phosphorus-containing groups function kinase activity function nucleotide binding function protein kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function catalytic activity function protein-tyrosine kinase activity process biopolymer metabolism process biopolymer modification process protein modification process intracellular signaling cascade process protein amino acid phosphorylation process physiological process process cellular process process cell communication process metabolism process signal transduction process macromolecule metabolism "
drug:[4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Pyrimidinecarboxylic Acids and Derivatives Toluenes Aminopyrimidines and Derivatives Primary Carboxylic Acid Amides Enolates Polyamines Carboxylic Acids Secondary Amines aminopyrimidine toluene pyrimidine primary carboxylic acid amide carboxamide group secondary amine enolate carboxylic acid derivative carboxylic acid polyamine amine organonitrogen compound logP 3.15 ALOGPS logS -4.2 ALOGPS Water Solubility 2.19e-02 g/l ALOGPS logP 3.64 ChemAxon IUPAC Name 2-[4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid ChemAxon Traditional IUPAC Name [4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid ChemAxon Molecular Weight 377.3966 ChemAxon Monoisotopic Weight 377.148789499 ChemAxon SMILES CC1=CC(NC2=NC(NC3=CC=C(CC(O)=O)C=C3)=NC=C2C(N)=O)=CC=C1 ChemAxon Molecular Formula C20H19N5O3 ChemAxon InChI InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25) ChemAxon InChIKey InChIKey=PAIQRYUOBBCBSE-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 130.23 ChemAxon Refractivity 105.38 ChemAxon Polarizability 39.47 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.27 ChemAxon pKa (strongest basic) 3.95 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 24871491 PubChem Substance 99444984 PDB S91 BE0000923 Mitogen-activated protein kinase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Mitogen-activated protein kinase 1 Involved in MAP kinase activity Involved in both the initiation and regulation of meiosis, mitosis, and postmitotic functions in differentiated cells by phosphorylating a number of transcription factors such as ELK1. Phosphorylates EIF4EBP1; required for initiation of translation. Phosphorylates microtubule-associated protein 2 (MAP2). Phosphorylates SPZ1 MAPK1 22q11.2|22q11.21 None 6.99 41390.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6871 GenAtlas MAPK1 GeneCards MAPK1 GenBank Gene Database M84489 GenBank Protein Database 182191 UniProtKB P28482 UniProt Accession MK01_HUMAN EC 2.7.11.24 ERK-2 ERT1 Extracellular signal-regulated kinase 2 MAP kinase 2 MAPK 2 Mitogen-activated protein kinase 2 p42-MAPK >Mitogen-activated protein kinase 1 MAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFE HQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQH LSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDH TGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHI LGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHK RIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS >1083 bp ATGGCGGCGGCGGCGGCGGCGGGCGCGGGCCCGGAGATGGTCCGCGGGCAGGTGTTCGAC GTGGGGCCGCGCTACACCAACCTCTCGTACATCGGCGAGGGCGCCTACGGCATGGTGTGC TCTGCTTATGATAATGTCAACAAAGTTCGAGTAGCTATCAAGAAAATCAGCCCCTTTGAG CACCAGACCTACTGCCAGAGAACCCTGAGGGAGATAAAAATCTTACTGCGCTTCAGACAT GAGAACATCATTGGAATCAATGACATTATTCGAGCACCAACCATCGAGCAAATGAAAGAT GTATATATAGTACAGGACCTCATGGAAACAGATCTTTACAAGCTCTTGAAGACACAACAC CTCAGCAATGACCATATCTGCTATTTTCTCTACCAGATCCTCAGAGGGTTAAAATATATC CATTCAGCTAACGTTCTGCACCGTGACCTCAAGCCTTCCAACCTGCTGCTCAACACCACC TGTGATCTCAAGATCTGTGACTTTGGCCTGGCCCGTGTTGCAGATCCAGACCATGATCAC ACAGGGTTCCTGACAGAATATGTGGCCACACGTTGGTACAGGGCTCCAGAAATTATGTTG AATTCCAAGGGCTACACCAAGTCCATTGATATTTGGTCTGTAGGCTGCATTCTGGCAGAA ATGCTTTCCAACAGGCCCATCTTTCCAGGGAAGCATTATCTTGACCAGCTGAATCACATT TTGGGTATTCTTGGATCCCCATCACAAGAAGACCTGAATTGTATAATAAATTTAAAAGCT AGGAACTATTTGCTTTCTCTTCCACACAAAAATAAGGTGCCATGGAACAGGCTGTTCCCA AATGCTGACTCCAAAGCTCTGGACTTATTGGACAAAATGTTGACATTCAACCCACACAAG AGGATTGAAGTAGAACAGGCTCTGGCCCACCCATATCTGGAGCAGTATTACGACCCGAGT GACGAGCCCATCGCCGAAGCACCATTCAAGTTCGACATGGAATTGGATGACTTGCCTAAG GAAAAGCTAAAAGAACTAATTTTTGAAGAGACTGCTAGATTCCAGCCAGGATACAGATCT TAA PF00069 Pkinase function protein serine/threonine kinase activity function receptor signaling protein serine/threonine kinase activity function nucleotide binding function MAP kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation BE0000033 Insulin receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Insulin receptor Involved in transmembrane receptor protein tyrosine kinase activity This receptor binds insulin and has a tyrosine-protein kinase activity. Isoform Short has a higher affinity for insulin. Mediates the metabolic functions of insulin. Binding to insulin stimulates association of the receptor with downstream mediators including IRS1 and phosphatidylinositol 3'-kinase (PI3K). Can activate PI3K either directly by binding to the p85 regulatory subunit, or indirectly via IRS1 INSR 19p13.3-p13.2 Membrane; single-pass type I membrane protein 957-979 6.18 156308.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6091 GenAtlas INSR GeneCards INSR GenBank Gene Database M10051 GenBank Protein Database 307070 UniProtKB P06213 UniProt Accession INSR_HUMAN CD220 antigen EC 2.7.10.1 Insulin receptor precursor IR >Insulin receptor precursor MGTGGRRGAAAAPLLVAVAALLLGAAGHLYPGEVCPGMDIRNNLTRLHELENCSVIEGHL QILLMFKTRPEDFRDLSFPKLIMITDYLLLFRVYGLESLKDLFPNLTVIRGSRLFFNYAL VIFEMVHLKELGLYNLMNITRGSVRIEKNNELCYLATIDWSRILDSVEDNYIVLNKDDNE ECGDICPGTAKGKTNCPATVINGQFVERCWTHSHCQKVCPTICKSHGCTAEGLCCHSECL GNCSQPDDPTKCVACRNFYLDGRCVETCPPPYYHFQDWRCVNFSFCQDLHHKCKNSRRQG CHQYVIHNNKCIPECPSGYTMNSSNLLCTPCLGPCPKVCHLLEGEKTIDSVTSAQELRGC TVINGSLIINIRGGNNLAAELEANLGLIEEISGYLKIRRSYALVSLSFFRKLRLIRGETL EIGNYSFYALDNQNLRQLWDWSKHNLTTTQGKLFFHYNPKLCLSEIHKMEEVSGTKGRQE RNDIALKTNGDKASCENELLKFSYIRTSFDKILLRWEPYWPPDFRDLLGFMLFYKEAPYQ NVTEFDGQDACGSNSWTVVDIDPPLRSNDPKSQNHPGWLMRGLKPWTQYAIFVKTLVTFS DERRTYGAKSDIIYVQTDATNPSVPLDPISVSNSSSQIILKWKPPSDPNGNITHYLVFWE RQAEDSELFELDYCLKGLKLPSRTWSPPFESEDSQKHNQSEYEDSAGECCSCPKTDSQIL KELEESSFRKTFEDYLHNVVFVPRKTSSGTGAEDPRPSRKRRSLGDVGNVTVAVPTVAAF PNTSSTSVPTSPEEHRPFEKVVNKESLVISGLRHFTGYRIELQACNQDTPEERCSVAAYV SARTMPEAKADDIVGPVTHEIFENNVVHLMWQEPKEPNGLIVLYEVSYRRYGDEELHLCV SRKHFALERGCRLRGLSPGNYSVRIRATSLAGNGSWTEPTYFYVTDYLDVPSNIAKIIIG PLIFVFLFSVVIGSIYLFLRKRQPDGPLGPLYASSNPEYLSASDVFPCSVYVPDEWEVSR EKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKG FTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMA AEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPV RWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDN CPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENKAPESEELEME FEDMENVPLDRSSHCQREEAGGRDGGSSLGFKRSYEEHIPYTHMNGGKKNGRILTLPRSN PS >4149 bp ATGGGCACCGGGGGCCGGCGGGGGGCGGCGGCCGCGCCGCTGCTGGTGGCGGTGGCCGCG CTGCTACTGGGCGCCGCGGGCCACCTGTACCCCGGAGAGGTGTGTCCCGGCATGGATATC CGGAACAACCTCACTAGGTTGCATGAGCTGGAGAATTGCTCTGTCATCGAAGGACACTTG CAGATACTCTTGATGTTCAAAACGAGGCCCGAAGATTTCCGAGACCTCAGTTTCCCCAAA CTCATCATGATCACTGATTACTTGCTGCTCTTCCGGGTCTATGGGCTCGAGAGCCTGAAG GACCTGTTCCCCAACCTCACGGTCATCCGGGGATCACGACTGTTCTTTAACTACGCGCTG GTCATCTTCGAGATGGTTCACCTCAAGGAACTCGGCCTCTACAACCTGATGAACATCACC CGGGGTTCTGTCCGCATCGAGAAGAACAATGAGCTCTGTTACTTGGCCACTATCGACTGG TCCCGTATCCTGGATTCCGTGGAGGATAATCACATCGTGTTGAACAAAGATGACAACGAG GAGTGTGGAGACATCTGTCCGGGTACCGCGAAGGGCAAGACCAACTGCCCCGCCACCGTC ATCAACGGGCAGTTTGTCGAACGATGTTGGACTCATAGTCACTGCCAGAAAGTTTGCCCG ACCATCTGTAAGTCACACGGCTGCACCGCCGAAGGCCTCTGTTGCCACAGCGAGTGCCTG GGCAACTGTTCTCAGCCCGACGACCCCACCAAGTGCGTGGCCTGCCGCAACTTCTACCTG GACGGCAGGTGTGTGGAGACCTGCCCGCCCCCGTACTACCACTTCCAGGACTGGCGCTGT GTGAACTTCAGCTTCTGCCAGGACCTGCACCACAAATGCAAGAACTCGCGGAGGCAGGGC TGCCACCAATACGTCATTCACAACAACAAGTGCATCCCTGAGTGTCCCTCCGGGTACACG ATGAATTCCAGCAACTTGCTGTGCACCCCATGCCTGGGTCCCTGTCCCAAGGTGTGCCAC CTCCTAGAAGGCGAGAAGACCATCGACTCGGTGACGTCTGCCCAGGAGCTCCGAGGATGC ACCGTCATCAACGGGAGTCTGATCATCAACATTCGAGGAGGCAACAATCTGGCAGCTGAG CTAGAAGCCAACCTCGGCCTCATTGAAGAAATTTCAGGGTATCTAAAAATCCGCCGATCC TACGCTCTGGTGTCACTTTCCTTCTTCCGGAAGTTACGTCTGATTCGAGGAGAGACCTTG GAAATTGGGAACTACTCCTTCTATGCCTTGGACAACCAGAACCTAAGGCAGCTCTGGGAC TGGAGCAAACACAACCTCACCACCACTCAGGGGAAACTCTTCTTCCACTATAACCCCAAA CTCTGCTTGTCAGAAATCCACAAGATGGAAGAAGTTTCAGGAACCAAGGGGCGCCAGGAG AGAAACGACATTGCCCTGAAGACCAATGGGGACAAGGCATCCTGTGAAAATGAGTTACTT AAATTTTCTTACATTCGGACATCTTTTGACAAGATCTTGCTGAGATGGGAGCCGTACTGG CCCCCCGACTTCCGAGACCTCTTGGGGTTCATGCTGTTCTACAAAGAGGCCCCTTATCAG AATGTGACGGAGTTCGATGGGCAGGATGCGTGTGGTTCCAACAGTTGGACGGTGGTAGAC ATTGACCCACCCCTGAGGTCCAACGACCCCAAATCACAGAACCACCCAGGGTGGCTGATG CGGGGTCTCAAGCCCTGGACCCAGTATGCCATCTTTGTGAAGACCCTGGTCACCTTTTCG GATGAACGCCGGACCTATGGGGCCAAGAGTGACATCATTTATGTCCAGACAGATGCCACC AACCCCTCTGTGCCCCTGGATCCAATCTCAGTGTCTAACTCATCATCCCAGATTATTCTG AAGTGGAAACCACCCTCCGACCCCAATGGCAACATCACCCACTACCTGGTTTTCTGGGAG AGGCAGGCGGAAGACAGTGAGCTGTTCGAGCTGGATTATTGCCTCAAAGGGCTGAAGCTG CCCTCGAGGACCTGGTCTCCACCATTCGAGTCTGAAGATTCTCAGAAGCACAACCAGAGT GAGTATGAGGATTCGGCCGGCGAATGCTGCTCCTGTCCAAAGACAGACTCTCAGATCCTG AAGGAGCTGGAGGAGTCCTCGTTTAGGAAGACGTTTGAGGATTACCTGCACAACGTGGTT TTCGTCCCCAGAAAAACCTCTTCAGGCACTGGTGCCGAGGACCCTAGGCCATCTCGGAAA CGCAGGTCCCTTGGCGATGTTGGGAATGTGACGGTGGCCGTGCCCACGGTGGCAGCTTTC CCCAACACTTCCTCGACCAGCGTGCCCACGAGTCCGGAGGAGCACAGGCCTTTTGAGAAG GTGGTGAACAAGGAGTCGCTGGTCATCTCCGGCTTGCGACACTTCACGGGCTATCGCATC GAGCTGCAGGCTTGCAACCAGGACACCCCTGAGGAACGGTGCAGTGTGGCAGCCTACGTC AGTGCGAGGACCATGCCTGAAGCCAAGGCTGATGACATTGTTGGCCCTGTGACGCATGAA ATCTTTGAGAACAACGTCGTCCACTTGATGTGGCAGGAGCCGAAGGAGCCCAATGGTCTG ATCGTGCTGTATGAAGTGAGTTATCGGCGATATGGTGATGAGGAGCTGCATCTCTGCGTC TCCCGCAAGCACTTCGCTCTGGAACGGGGCTGCAGGCTGCGTGGGCTGTCACCGGGGAAC TACAGCGTGCGAATCCGGGCCACCTCCCTTGCGGGCAACGGCTCTTGGACGGAACCCACC TATTTCTACGTGACAGACTATTTAGACGTCCCGTCAAATATTGCAAAAATTATCATCGGC CCCCTCATCTTTGTCTTTCTCTTCAGTGTTGTGATTGGAAGTATTTATCTATTCCTGAGA AAGAGGCAGCCAGATGGGCCGCTGGGACCGCTTTACGCTTCTTCAAACCCTGAGTATCTC AGTGCCAGTGATGTGTTTCCATGCTCTGTGTACGTGCCGGACGAGTGGGAGGTGTCTCGA GAGAAGATCACCCTCCTTCGAGAGCTGGGGCAGGGCTCCTTCGGCATGGTGTATGAGGGC AATGCCAGGGACATCATCAAGGGTGAGGCAGAGACCCGCGTGGCGGTGAAGACGGTCAAC GAGTCAGCCAGTCTCCGAGAGCGGATTGAGTTCCTCAATGAGGCCTCGGTCATGAAGGGC TTCACCTGCCATCACGTGGTGCGCCTCCTGGGAGTGGTGTCCAAGGGCCAGCCCACGCTG GTGGTGATGGAGCTGATGGCTCACGGAGACCTGAAGAGCTACCTCCGTTCTCTGCGGCCA GAGGCTGAGAATAATCCTGGCCGCCCTCCCCCTACCCTTCAAGAGATGATTCAGATGGCG GCAGAGATTGCTGACGGGATGGCCTACCTGAACGCCAAGAAGTTTGTGCATCGGGACCTG GCAGCGAGAAACTGCATGGTCGCCCATGATTTTACTGTCAAAATTGGAGACTTTGGAATG ACCAGAGACATCTATGAAACGGATTACTACCGGAAAGGGGGCAAGGGTCTGCTCCCTGTA CGGTGGATGGCACCGGAGTCCCTGAAGGATGGGGTCTTCACCACTTCTTCTGACATGTGG TCCTTTGGCGTGGTCCTTTGGGAAATCACCAGCTTGGCAGAACAGCCTTACCAAGGCCTG TCTAATGAACAGGTGTTGAAATTTGTCATGGATGGAGGGTATCTGGATCAACCCGACAAC TGTCCAGAGAGAGTCACTGACCTCATGCGCATGTGCTGGCAATTCAACCCCAAGATGAGG CCAACCTTCCTGGAGATTGTCAACCTGCTCAAGGACGACCTGCACCCCAGCTTTCCAGAG GTGTCGTTCTTCCACAGCGAGGAGAACAAGGCTCCCGAGAGTGAGGAGCTGGAGATGGAG TTTGAGGACATGGAGAATGTGCCCCTGGACCGTTCCTCGCACTGTCAGAGGGAGGAGGCG GGGGGCCGGGATGGAGGGTCCTCGCTGGGTTTCAAGCGGAGCTACGAGGAACACATCCCT TACACACACATGAACGGAGGCAAGAAAAACGGGCGGATTCTGACCTTGCCTCGGTCCAAT CCTTCCTAA PF07714 Pkinase_Tyr PF00041 fn3 PF00757 Furin-like PF01030 Recep_L_domain component cell component membrane function protein-tyrosine kinase activity function nucleotide binding function ATP binding function purine nucleotide binding function transferase activity, transferring phosphorus-containing groups function adenyl nucleotide binding function kinase activity function binding function transferase activity function protein kinase activity function catalytic activity function transmembrane receptor protein tyrosine kinase activity function epidermal growth factor receptor activity process physiological process process protein amino acid phosphorylation process metabolism process cellular process process enzyme linked receptor protein signaling pathway process macromolecule metabolism process cell communication process transmembrane receptor protein tyrosine kinase signaling pathway process biopolymer metabolism process signal transduction process biopolymer modification process cell surface receptor linked signal transduction process protein modification BE0000977 Insulin receptor substrate 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Insulin receptor substrate 1 Involved in insulin receptor binding May mediate the control of various cellular processes by insulin. When phosphorylated by the insulin receptor binds specifically to various cellular proteins containing SH2 domains such as phosphatidylinositol 3-kinase p85 subunit or GRB2. Activates phosphatidylinositol 3-kinase when bound to the regulatory p85 subunit IRS1 2q36 None 8.66 131592.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6125 GenAtlas IRS1 GeneCards IRS1 GenBank Gene Database S85963 GenBank Protein Database 246466 UniProtKB P35568 UniProt Accession IRS1_HUMAN IRS-1 >Insulin receptor substrate 1 MASPPESDGFSDVRKVGYLRKPKSMHKRFFVLRAASEAGGPARLEYYENEKKWRHKSSAP KRSIPLESCFNINKRADSKNKHLVALYTRDEHFAIAADSEAEQDSWYQALLQLHNRAKGH HDGAAALGAGGGGGSCSGSSGLGEAGEDLSYGDVPPGPAFKEVWQVILKPKGLGQTKNLI GIYRLCLTSKTISFVKLNSEAAAVVLQLMNIRRCGHSENFFFIEVGRSAVTGPGEFWMQV DDSVVAQNMHETILEAMRAMSDEFRPRSKSQSSSNCSNPISVPLRRHHLNNPPPSQVGLT RRSRTESITATSPASMVGGKPGSFRVRASSDGEGTMSRPASVDGSPVSPSTNRTHAHRHR GSARLHPPLNHSRSIPMPASRCSPSATSPVSLSSSSTSGHGSTSDCLFPRRSSASVSGSP SDGGFISSDEYGSSPCDFRSSFRSVTPDSLGHTPPARGEEELSNYICMGGKGPSTLTAPN GHYILSRGGNGHRCTPGTGLGTSPALAGDEAASAADLDNRFRKRTHSAGTSPTITHQKTP SQSSVASIEEYTEMMPAYPPGGGSGGRLPGHRHSAFVPTRSYPEEGLEMHPLERRGGHHR PDSSTLHTDDGYMPMSPGVAPVPSGRKGSGDYMPMSPKSVSAPQQIINPIRRHPQRVDPN GYMMMSPSGGCSPDIGGGPSSSSSSSNAVPSGTSYGKLWTNGVGGHHSHVLPHPKPPVES SGGKLLPCTGDYMNMSPVGDSNTSSPSDCYYGPEDPQHKPVLSYYSLPRSFKHTQRPGEP EEGARHQHLRLSTSSGRLLYAATADDSSSSTSSDSLGGGYCGARLEPSLPHPHHQVLQPH LPRKVDTAAQTNSRLARPTRLSLGDPKASTLPRAREQQQQQQPLLHPPEPKSPGEYVNIE FGSDQSGYLSGPVAFHSSPSVRCPSQLQPAPREEETGTEEYMKMDLGPGRRAAWQESTGV EMGRLGPAPPGAASICRPTRAVPSSRGDYMTMQMSCPRQSYVDTSPAAPVSYADMRTGIA AEEVSLPRATMAAASSSSAASASPTGPQGAAELAAHSSLLGGPQGPGGMSAFTRVNLSPN RNQSAKVIRADPQGCRRRHSSETFSSTPSATRVGNTVPFGAGAAVGGGGGSSSSSEDVKR HSSASFENVWLRPGELGGAPKEPAKLCGAAGGLENGLNYIDLDLVKDFKQCPQECTPEPQ PPPPPPPHQPLGSGESSSTRRSSEDLSAYASISFQKQPEDRQ >3732 bp ATGGCGAGCCCTCCGGAGAGCGATGGCTTCTCGGACGTGCGCAAGGTGGGCTACCTGCGC AAACCCAAGAGCATGCACAAACGCTTCTTCGTACTGCGCGCGGCCAGCGAGGCTGGGGGC CCGGCGCGCCTCGAGTACTACGAGAACGAGAAGAAGTGGCGGCACAAGTCGAGCGCCCCC AAACGCTCGATCCCCCTTGAGAGCTGCTTCAACATCAACAAGCGGGCTGACTCCAAGAAC AAGCACCTGGTGGCTCTCTACACCCGGGACGAGCACTTTGCCATCGCGGCGGACAGCGAG GCCGAGCAAGACAGCTGGTACCAGGCTCTCCTACAGCTGCACAACCGTGCTAAGGGCCAC CACGACGGAGCTGCGGCCCTCGGGGCGGGAGGTGGTGGTGGGGGCAGCTGCAGCGGCAGC TCCGGCCTTGGTGAGGCTGGGGAGGACTTGAGCTACGGTGACGTGCCCCCAGGACCCGCA TTCAAAGAGGTCTGGCAAGTGATCCTGAAGCCCAAGGGCCTGGGTCAGACAAAGAACCTG ATTGGTATCTACCGCCTTTGCCTGACCAGCAAGACCATCAGCTTCGTGAAGCTGAACTCG GAGGCAGCGGCCGTGGTGCTGCAGCTGATGAACATCAGGCGCTGTGGCCACTCGGAAAAC TTCTTCTTCATCGAGGTGGGCCGTTCTGCCGTGACGGGGCCCGGGGAGTTCTGGATGCAG GTGGATGACTCTGTGGTGGCCCAGAACATGCACGAGACCATCCTGGAGGCCATGCGGGCC ATGAGCGATGAGTTCCGCCCTCGCAGCAAGAGCCAGTCCTCGTCCAACTGCTCTAACCCC ATCAGCGTCCCCCTGCGCCGGCACCATCTCAACAATCCCCCGCCCAGCCAGGTGGGGCTG ACCCGCCGATCACGCACTGAGAGCATCACCGCCACCTCCCCGGCCAGCATGGTGGGCGGG AAGCCAGGCTCCTTCCGTGTCCGCGCCTCCAGTGACGGCGAAGGCACCATGTCCCGCCCA GCCTCGGTGGACGGCAGCCCTGTGAGTCCCAGCACCAACAGAACCCACGCCCACCGGCAT CGGGGCAGGGCCCGGCTGCACCCCCCGCTCAACCACAGCCGCTCCATCCCCATGCCGGCT TCCCGCTGCTCCCGTTCGGCCACCAGCCCGGTCAGTCTGTCGTCCAGTAGCACCAGTGGC CATGGCTCCACCTCGGATTGTCTCTTCCCACGGCGATCTAGTGCTTCGGTGTCTGGTTCC CCCAGCGATGGCGGTTTCATCTCCTCGGATGAGTATGGCTCCAGTCCCTGCGATTTCCGG AGTTCCTTCCGCAGTGTCACTCCGGATTCCCTGGGCCACACCCCACCAGCCCGCGGTGAG GAGGAGCTAAGCAACTATATCTGCATGGGTGGCAAGGGGCCCTCCACCCTGACCGCCCCC AACGGTCACTACATTTTGTCTCGGGGTGGCAATGGCCACCGCTGCACCCCAGGAACAGGC TTGGGCACGAGTCCAGCCTTGGCTGGGGATGAAGCAGCCAGTGCTGCAGATCTGGATAAT CGGTTCCGAAAGAGAACTCACTCGGCAGGCACATCCCCTACCATTACCCACCAGAAGACC CCGTCCCAGTCCTCAGTGGCTTCCATTGAGGAGTACACAGAGATGATGCCTGCCTACCCA CCAGGAGGTGGCAGTGGAGGCCGACTGCCGGGACACAGGCACTCCGCCTTCGTGCCCACC CGCTCCTACCCAGAGGAGGGTCTGGAAATGCACCCCTTGGAGCGTCGGGGGGGGCACCAC CGCCCAGACAGCTCCACCCTCCACACGGATGATGGCTACATGCCCATGTCCCCAGGGGTG GCCCCAGTGCCCAGTGGCCGAAAGGGCAGTGGAGACTATATGCCCATGAGCCCCAAGAGC GTATCTGCCCCACAGCAGATCATCAATCCCATCAGACGCCATCCCCAGAGAGTGGACCCC AATGGCTACATGATGATGTCCCCCAGCGGTGGCTGCTCTCCTGACATTGGAGGTGGCCCC AGCAGCAGCAGCAGCAGCAGCAACGCCGTCCCTTCCGGGACCAGCTATGGAAAGCTGTGG ACAAACGGGGTAGGGGGCCACCACTCTCATGTCTTGCCTCACCCCAAACCCCCAGTGGAG AGCAGCGGTGGTAAGCTCTTACCTTGCACAGGTGACTACATGAACATGTCACCAGTGGGG GACTCCAACACCAGCAGCCCCTCCGACTGCTACTACGGCCCTGAGGACCCCCAGCACAAG CCAGTCCTCTCCTACTACTCATTGCCAAGATCCTTTAAGCACACCCAGCGCCCCGGGGAG CCGGAGGAGGGTGCCCGGCATCAGCACCTCCGCCTTTCCACTAGCTCTGGTCGCCTTCTC TATGCTGCAACAGCAGATGATTCTTCCTCTTCCACCAGCAGCGACAGCCTGGGTGGGGGA TACTGCGGGGCTAGGCTGGAGCCCAGCCTTCCACATCCCCACCATCAGGTTCTGCAGCCC CATCTGCCTCGAAAGGTGGACACAGCTGCTCAGACCAATAGCCGCCTGGCCCGGCCCACG AGGCTGTCCCTGGGGGATCCCAAGGCCAGCACCTTACCTCGGGCCCGAGAGCAGCAGCAG CAGCAGCAGCCCTTGCTGCACCCTCCAGAGCCCAAGAGCCCGGGGGAATATGTCAATATT GAATTTGGGAGTGATCAGTCTGGCTACTTGTCTGGCCCGGTGGCTTTCCACAGCTCACCT TCTGTCAGGTGTCCATCCCAGCTCCAGCCAGCTCCCAGAGAGGAAGAGACTGGCACTGAG GAGTACATGAAGATGGACCTGGGGCCGGGCCGGAGGGCAGCCTGGCAGGAGAGCACTGGG GTCGAGATGGGCAGACTGGGCCCTGCACCTCCCGGGGCTGCTAGCATTTGCAGGCCTACC CGGGCAGTGCCCAGCAGCCGGGGTGACTACATGACCATGCAGATGAGTTGTCCCCGTCAG AGCTACGTGGACACCTCGCCAGCTGCCCCTGTAAGCTATGCTGACATGCGAACAGGCATT GCTGCAGAGGAGGTGAGCCTGCCCAGGGCCACCATGGCTGCTGCCTCCTCATCCTCAGCA GCCTCTGCTTCCCCGACTGGGCCTCAAGGGGCAGCAGAGCTGGCTGCCCACTCGTCCCTG CTGGGGGGCCCACAAGGACCTGGGGGCATGAGCGCCTTCACCCGGGTGAACCTCAGTCCT AACCGCAACCAGAGTGCCAAAGTGATCCGTGCAGACCCACAAGGGTGCCGGCGGAGGCAT AGCTCCGAGACTTTCTCCTCAACACCCAGTGCCACCCGGGTGGGCAACACAGTGCCCTTT GGAGCGGGGGCAGCAGTAGGGGGCGGTGGCGGTAGCAGCAGCAGCAGCGAGGATGTGAAA CGCCACAGCTCTGCTTCCTTTGAGAATGTGTGGCTGAGGCCTGGGGAGCTTGGGGGAGCC CCCAAGGAGCCAGCCAAACTGTGTGGGGCTGCTGGGGGTTTGGAGAATGGTCTTAACTAC ATAGACCTGGATTTGGTCAAGGACTTCAAACAGTGCCCTCAGGAGTGCACCCCTGAACCG CAGCCTCCCCCACCCCCACCCCCTCATCAACCCCTGGGCAGCGGTGAGAGCAGCTCCACC CGCCGCTCAAGTGAGGATTTAAGCGCCTATGCCAGCATCAGTTTCCAGAAGCAGCCAGAG GACCGTCAGTAG PF00169 PH PF02174 IRS function insulin receptor binding function signal transducer activity function receptor binding "
drug:[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium	" experimental This compound belongs to the indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole. Indolecarboxamides and Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indolecarboxylic Acids and Derivatives Indoles Benzylethers Pyrrole Carboxamides Phenol Ethers Alkyl Aryl Ethers N-substituted Pyrroles Secondary Carboxylic Acid Amides Enolates Carboxamidines Polyamines Carboxylic Acids benzylether indole pyrrole-2-carboxamide pyrrole-2-carboxylic acid or derivative phenol ether alkyl aryl ether substituted pyrrole n-substituted pyrrole benzene pyrrole carboxamide group secondary carboxylic acid amide polyamine enolate amidine ether carboxylic acid amidine carboxylic acid derivative carboxylic acid organonitrogen compound amine logP 1.21 ALOGPS logS -6.5 ALOGPS Water Solubility 2.00e-04 g/l ALOGPS logP 1.29 ChemAxon IUPAC Name 4-({[5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl]formamido}methyl)-N,N,N-trimethylanilinium ChemAxon Traditional IUPAC Name 4-({[5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]indol-2-yl]formamido}methyl)-N,N,N-trimethylanilinium ChemAxon Molecular Weight 546.6819 ChemAxon Monoisotopic Weight 546.286900421 ChemAxon SMILES C[N+](C)(C)C1=CC=C(CNC(=O)C2=CC3=C(C=CC(OCC4=CC=CC=C4)=C3)N2CC2=CC=CC(=C2)C(N)=N)C=C1 ChemAxon Molecular Formula C34H36N5O2 ChemAxon InChI InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1 ChemAxon InChIKey InChIKey=UFKJQTGPBFWMGT-UHFFFAOYSA-O ChemAxon Polar Surface Area (PSA) 93.13 ChemAxon Refractivity 187.49 ChemAxon Polarizability 63.14 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 14.73 ChemAxon pKa (strongest basic) 11.49 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 446978 PubChem Substance 46507131 ChemSpider 394195 PDB IMA BE0001739 Trypsin-1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function catalytic activity function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "
drug:[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Tertiary Amines 1,2-Diols Secondary Alcohols Polyamines tertiary amine 1,2-diol secondary alcohol polyamine amine alcohol organonitrogen compound logP 2.97 ALOGPS logS -3.2 ALOGPS Water Solubility 2.50e-01 g/l ALOGPS logP 3.71 ChemAxon IUPAC Name (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-en-1-yl)-1,3-diazepan-2-one ChemAxon Traditional IUPAC Name (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(prop-2-en-1-yl)-1,3-diazepan-2-one ChemAxon Molecular Weight 406.5173 ChemAxon Monoisotopic Weight 406.225642836 ChemAxon SMILES [H][C@]1(CC2=CC=CC=C2)N(CC=C)C(=O)N(CC=C)[C@]([H])(CC2=CC=CC=C2)[C@]([H])(O)[C@@]1([H])O ChemAxon Molecular Formula C25H30N2O3 ChemAxon InChI InChI=1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1 ChemAxon InChIKey InChIKey=IWJSQELMWLOYSO-LWSSLDFYSA-N ChemAxon Polar Surface Area (PSA) 64.01 ChemAxon Refractivity 119.09 ChemAxon Polarizability 44.59 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.23 ChemAxon pKa (strongest basic) -0.62 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 446158 PubChem Substance 99443381 ChemSpider 393590 PDB 216 BE0001594 Gag-Pol polyprotein HIV-1 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Gag-Pol polyprotein Involved in RNA binding Integrase catalyzes viral DNA integration into the host chromosome, by performing a series of DNA cutting and joining reactions. This enzyme activity takes place after virion entry into a cell and reverse transcription of the RNA genome in dsDNA. The first step in the integration process is 3' processing. This step requires a complex comprising the viral genome, matrix protein, Vpr and integrase. This complex is called the pre- integration complex (PIC). The integrase protein removes 2 nucleotides from each 3' end of the viral DNA, leaving recessed CA OH's at the 3' ends. In the second step, the PIC enters cell nucleus. This process is mediated through integrase and Vpr proteins, and allow the virus to infect a non dividing cell. This ability to enter the nucleus is specific of lentiviruses, other retroviruses cannot and rely on cell division to access cell chromosomes. In the third step, termed strand transfer, the integrase protein joins the previously processed 3' ends to the 5' ends of strands of target cellular DNA at the site of integration. The 5' ends are produced by integrase-catalyzed staggered cuts, 5 bp apart. A Y-shaped, gapped, recombination intermediate results, with the 5' ends of the viral DNA strands and the 3' ends of target DNA strands remaining unjoined, flanking a gap of 5 bp. The last step is viral DNA integration into host chromosome. This involves host DNA repair synthesis in which the 5 bp gaps between the unjoined strands are filled in and then ligated. Since this process occurs at both cuts flanking the HIV genome, a 5 bp duplication of host DNA is produced at the ends of HIV-1 integration. Alternatively, Integrase may catalyze the excision of viral DNA just after strand transfer, this is termed disintegration gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.02 162044.0 HIV-1 GenBank Gene Database K03455 GenBank Protein Database 1906384 UniProtKB P04585 UniProt Accession POL_HV1H2 Pr160Gag-Pol >Gag-Pol polyprotein MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYNTVATLYCVHQRIEIKDTKEALDKIEEEQNKSKKKAQQAAA DTGHSNQVSQNYPIVQNIQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGAT PQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRVHPVHAGPIAPGQMREPRGSDIAGTT STLQEQIGWMTNNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRF YKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPAATLEEMMTACQGVGGPGHKA RVLAEAMSQVTNSATIMMQRGNFRNQRKIVKCFNCGKEGHTARNCRAPRKKGCWKCGKEG HQMKDCTERQANFLREDLAFLQGKAREFSSEQTRANSPTRRELQVWGRDNNSPSEAGADR QGTVSFNFPQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGG FIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKLK PGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRK LVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIP SINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDL EIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT VNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEP VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQ KITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEP IVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEV NIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVS AGIRKVLFLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQ VDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTI HTDNGSNFTGATVRAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLK TAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRNP LWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED >2739 bp ATGAGTTTGCCAGGAAGATGGAAACCAAAAATGATAGGGGGAATTGGAGGTTTTATCAAA GTAAGACAGTATGATCAGATACTCATAGAAATCTGTGGACATAAAGCTATAGGTACAGTA TTAGTAGGACCTACACCTGTCAACATAATTGGAAGAAATCTGTTGACTCAGATTGGTTGC ACTTTAAATTTTCCCATTAGCCCTATTGAGACTGTACCAGTAAAATTAAAGCCAGGAATG GATGGCCCAAAAGTTAAACAATGGCCATTGACAGAAGAAAAAATAAAAGCATTAGTAGAA ATTTGTACAGAGATGGAAAAGGAAGGGAAAATTTCAAAAATTGGGCCTGAAAATCCATAC AATACTCCAGTATTTGCCATAAAGAAAAAAGACAGTACTAAATGGAGAAAATTAGTAGAT TTCAGAGAACTTAATAAGAGAACTCAAGACTTCTGGGAAGTTCAATTAGGAATACCACAT CCCGCAGGGTTAAAAAAGAAAAAATCAGTAACAGTACTGGATGTGGGTGATGCATATTTT TCAGTTCCCTTAGATGAAGACTTCAGGAAGTATACTGCATTTACCATACCTAGTATAAAC AATGAGACACCAGGGATTAGATATCAGTACAATGTGCTTCCACAGGGATGGAAAGGATCA CCAGCAATATTCCAAAGTAGCATGACAAAAATCTTAGAGCCTTTTAGAAAACAAAATCCA GACATAGTTATCTATCAATACATGGATGATTTGTATGTAGGATCTGACTTAGAAATAGGG CAGCATAGAACAAAAATAGAGGAGCTGAGACAACATCTGTTGAGGTGGGGACTTACCACA CCAGACAAAAAACATCAGAAAGAACCTCCATTCCTTTGGATGGGTTATGAACTCCATCCT GATAAATGGACAGTACAGCCTATAGTGCTGCCAGAAAAAGACAGCTGGACTGTCAATGAC ATACAGAAGTTAGTGGGGAAATTGAATTGGGCAAGTCAGATTTACCCAGGGATTAAAGTA AGGCAATTATGTAAACTCCTTAGAGGAACCAAAGCACTAACAGAAGTAATACCACTAACA GAAGAAGCAGAGCTAGAACTGGCAGAAAACAGAGAGATTCTAAAAGAACCAGTACATGGA GTGTATTATGACCCATCAAAAGACTTAATAGCAGAAATACAGAAGCAGGGGCAAGGCCAA TGGACATATCAAATTTATCAAGAGCCATTTAAAAATCTGAAAACAGGAAAATATGCAAGA ATGAGGGGTGCCCACACTAATGATGTAAAACAATTAACAGAGGCAGTGCAAAAAATAACC ACAGAAAGCATAGTAATATGGGGAAAGACTCCTAAATTTAAACTGCCCATACAAAAGGAA ACATGGGAAACATGGTGGACAGAGTATTGGCAAGCCACCTGGATTCCTGAGTGGGAGTTT GTTAATACCCCTCCCTTAGTGAAATTATGGTACCAGTTAGAGAAAGAACCCATAGTAGGA GCAGAAACCTTCTATGTAGATGGGGCAGCTAACAGGGAGACTAAATTAGGAAAAGCAGGA TATGTTACTAATAGAGGAAGACAAAAAGTTGTCACCCTAACTGACACAACAAATCAGAAG ACTGAGTTACAAGCAATTTATCTAGCTTTGCAGGATTCGGGATTAGAAGTAAACATAGTA ACAGACTCACAATATGCATTAGGAATCATTCAAGCACAACCAGATCAAAGTGAATCAGAG TTAGTCAATCAAATAATAGAGCAGTTAATAAAAAAGGAAAAGGTCTATCTGGCATGGGTA CCAGCACACAAAGGAATTGGAGGAAATGAACAAGTAGATAAATTAGTCAGTGCTGGAATC AGGAAAGTACTATTTTTAGATGGAATAGATAAGGCCCAAGATGAACATGAGAAATATCAC AGTAATTGGAGAGCAATGGCTAGTGATTTTAACCTGCCACCTGTAGTAGCAAAAGAAATA GTAGCCAGCTGTGATAAATGTCAGCTAAAAGGAGAAGCCATGCATGGACAAGTAGACTGT AGTCCAGGAATATGGCAACTAGATTGTACACATTTAGAAGGAAAAGTTATCCTGGTAGCA GTTCATGTAGCCAGTGGATATATAGAAGCAGAAGTTATTCCAGCAGAAACAGGGCAGGAA ACAGCATATTTTCTTTTAAAATTAGCAGGAAGATGGCCAGTAAAAACAATACATACTGAC AATGGCAGCAATTTCACCGGTGCTACGGTTAGGGCCGCCTGTTGGTGGGCGGGAATCAAG CAGGAATTTGGAATTCCCTACAATCCCCAAAGTCAAGGAGTAGTAGAATCTATGAATAAA GAATTAAAGAAAATTATAGGACAGGTAAGAGATCAGGCTGAACATCTTAAGACAGCAGTA CAAATGGCAGTATTCATCCACAATTTTAAAAGAAAAGGGGGGATTGGGGGGTACAGTGCA GGGGAAAGAATAGTAGACATAATAGCAACAGACATACAAACTAAAGAATTACAAAAACAA ATTACAAAAATTCAAAATTTTCGGGTTTATTACAGGGACAGCAGAAATCCACTTTGGAAA GGACCAGCAAAGCTCCTCTGGAAAGGTGAAGGGGCAGTAGTAATACAAGATAATAGTGAC ATAAAAGTAGTGCCAAGAAGAAAAGCAAAGATCATTAGGGATTATGGAAAACAGATGGCA GGTGATGATTGTGTGGCAAGTAGACAGGATGAGGATTAG PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function transferase activity, transferring phosphorus-containing groups function DNA binding function catalytic activity function endoribonuclease activity, producing 5'-phosphomonoesters function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function hydrolase activity function integrase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity process DNA replication process metabolism process DNA metabolism process cellular metabolism process RNA-dependent DNA replication process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "
drug:[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone	" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Thiazolecarboxylic Acids and Derivatives Benzoyl Derivatives 2,4,5-trisubstituted Thiazoles Aminothiazoles Primary Aromatic Amines Ketones Enolates Secondary Amines Polyamines 2,4,5-trisubstituted 1,3-thiazole thiazolecarboxylic acid or derivative benzoyl primary aromatic amine 1,3-thiazolamine azole thiazole ketone secondary amine enolate polyamine organonitrogen compound amine carbonyl group primary amine logP 3.24 ALOGPS logS -4 ALOGPS Water Solubility 2.45e-02 g/l ALOGPS logP 3.85 ChemAxon IUPAC Name 5-benzoyl-2-N-tert-butyl-1,3-thiazole-2,4-diamine ChemAxon Traditional IUPAC Name 5-benzoyl-2-N-tert-butyl-1,3-thiazole-2,4-diamine ChemAxon Molecular Weight 275.369 ChemAxon Monoisotopic Weight 275.109232871 ChemAxon SMILES CC(C)(C)NC1=NC(N)=C(S1)C(=O)C1=CC=CC=C1 ChemAxon Molecular Formula C14H17N3OS ChemAxon InChI InChI=1S/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17) ChemAxon InChIKey InChIKey=KEHNGAHNKVLUSC-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 68.01 ChemAxon Refractivity 80.11 ChemAxon Polarizability 29.93 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.37 ChemAxon pKa (strongest basic) 2.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 1225817 PDB ZYS BE0003382 Serine/threonine-protein kinase Chk1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Serine/threonine-protein kinase Chk1 Involved in protein kinase activity Required for checkpoint mediated cell cycle arrest in response to DNA damage or the presence of unreplicated DNA. May also negatively regulate cell cycle progression during unperturbed cell cycles. Recognizes the substrate consensus sequence [R-X-X- S/T]. Binds to and phosphorylates CDC25A, CDC25B and CDC25C. Phosphorylation of CDC25A at 'Ser-178' and 'Thr-507' and phosphorylation of CDC25C at 'Ser-216' creates binding sites for 14-3-3 proteins which inhibit CDC25A and CDC25C. Phosphorylation of CDC25A at 'Ser-76', 'Ser-124', 'Ser-178', 'Ser-279' and 'Ser- 293' promotes proteolysis of CDC25A. Inhibition of CDC25 activity leads to increased inhibitory tyrosine phosphorylation of CDK- cyclin complexes and blocks cell cycle progression. Binds to and phosphorylates RAD51 at 'Thr-309', which may enhance the association of RAD51 with chromatin and promote DNA repair by homologous recombination. Binds to and phosphorylates TLK1 at 'Ser-743', which prevents the TLK1-dependent phosphorylation of the chromatin assembly factor ASF1A. This may affect chromatin assembly during S phase or DNA repair. May also phosphorylate multiple sites within the C-terminus of TP53, which promotes activation of TP53 by acetylation and enhances suppression of cellular proliferation CHEK1 11q24-q24 Nucleus. Cytoplasm None 8.38 54420.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1925 GenAtlas CHEK1 GenBank Gene Database AF016582 UniProtKB O14757 UniProt Accession CHK1_HUMAN EC 2.7.11.1 >Serine/threonine-protein kinase Chk1 MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINK MLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVY LHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLK RREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLA LLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDF SPVNSASSEENVKYSSSQPEPRTGLSLWDTSPSYIDKLVQGISFSQPTCPDHMLLNSQLL GTPGSSQNPWQRLVKRMTRFFTKLDADKSYQCLKETCEKLGYQWKKSCMNQVTISTTDRR NNKLIFKVNLLEMDDKILVDFRLSKGDGLEFKRHFLKIKGKLIDIVSSQKVWLPAT >1431 bp ATGGCAGTGCCCTTTGTGGAAGACTGGGACTTGGTGCAAACCCTGGGAGAAGGTGCCTAT GGAGAAGTTCAACTTGCTGTGAATAGAGTAACTGAAGAAGCAGTCGCAGTGAAGATTGTA GATATGAAGCGTGCCGTAGACTGTCCAGAAAATATTAAGAAAGAGATCTGTATCAATAAA ATGCTAAATCATGAAAATGTAGTAAAATTCTATGGTCACAGGAGAGAAGGCAATATCCAA TATTTATTTCTGGAGTACTGTAGTGGAGGAGAGCTTTTTGACAGAATAGAGCCAGACATA GGCATGCCTGAACCAGATGCTCAGAGATTCTTCCATCAACTCATGGCAGGGGTGGTTTAT CTGCATGGTATTGGAATAACTCACAGGGATATTAAACCAGAAAATCTTCTGTTGGATGAA AGGGATAACCTCAAAATCTCAGACTTTGGCTTGGCAACAGTATTTCGGTATAATAATCGT GAGCGTTTGTTGAACAAGATGTGTGGTACTTTACCATATGTTGCTCCAGAACTTCTGAAG AGAAGAGAATTTCATGCAGAACCAGTTGATGTTTGGTCCTGTGGAATAGTACTTACTGCA ATGCTCGCTGGAGAATTGCCATGGGACCAACCCAGTGACAGCTGTCAGGAGTATTCTGAC TGGAAAGAAAAAAAAACATACCTCAACCCTTGGAAAAAAATCGATTCTGCTCCTCTAGCT CTGCTGCATAAAATCTTAGTTGAGAATCCATCAGCAAGAATTACCATTCCAGACATCAAA AAAGATAGATGGTACAACAAACCCCTCAAGAAAGGGGCAAAAAGGCCCCGAGTCACTTCA GGTGGTGTGTCAGAGTCTCCCAGTGGATTTTCTAAGCACATTCAATCCAATTTGGACTTC TCTCCAGTAAACAGTGCTTCTAGTGAAGAAAATGTGAAGTACTCCAGTTCTCAGCCAGAA CCCCGCACAGGTCTTTCCTTATGGGATACCAGCCCCTCATACATTGATAAATTGGTACAA GGGATCAGCTTTTCCCAGCCCACATGTCCTGATCATATGCTTTTGAATAGTCAGTTACTT GGCACCCCAGGATCCTCACAGAACCCCTGGCAGCGGTTGGTCAAAAGAATGACACGATTC TTTACCAAATTGGATGCAGACAAATCTTATCAATGCCTGAAAGAGACTTGTGAGAAGTTG GGCTATCAATGGAAGAAAAGTTGTATGAATCAGGTTACTATATCAACAACTGATAGGAGA AACAATAAACTCATTTTCAAAGTGAATTTGTTAGAAATGGATGATAAAATATTGGTTGAC TTCCGGCTTTCTAAGGGTGATGGATTGGAGTTCAAGAGACACTTCCTGAAGATTAAAGGG AAGCTGATTGATATTGTGAGCAGCCAGAAGGTTTGGCTTCCTGCCACATGA PF00069 Pkinase function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification "
drug:[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE	" experimental This compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Phenylpyrazoles Organic Compounds Heterocyclic Compounds Azoles Pyrazoles Acetophenones Benzoyl Derivatives Phenol Ethers Alkyl Aryl Ethers Fluorobenzenes Primary Aromatic Amines Aryl Fluorides Ketones 1,2-Diols Secondary Alcohols Polyamines Primary Alcohols Enolates Organofluorides acetophenone phenol ether benzoyl fluorobenzene alkyl aryl ether aryl halide primary aromatic amine aryl fluoride benzene secondary alcohol 1,2-diol ketone polyamine enolate ether primary alcohol carbonyl group organofluoride amine primary amine organohalogen alcohol organonitrogen compound logP 1.58 ALOGPS logS -3.6 ALOGPS Water Solubility 9.90e-02 g/l ALOGPS logP 2.09 ChemAxon IUPAC Name (2S)-3-(3-{[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}phenoxy)propane-1,2-diol ChemAxon Traditional IUPAC Name (2S)-3-(3-{[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]carbonyl}phenoxy)propane-1,2-diol ChemAxon Molecular Weight 371.3623 ChemAxon Monoisotopic Weight 371.128134284 ChemAxon SMILES [H][C@](O)(CO)COC1=CC(=CC=C1)C(=O)C1=C(N)N(N=C1)C1=CC=C(F)C=C1 ChemAxon Molecular Formula C19H18FN3O4 ChemAxon InChI InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1 ChemAxon InChIKey InChIKey=IJDQETGUEUJVTB-HNNXBMFYSA-N ChemAxon Polar Surface Area (PSA) 110.6 ChemAxon Refractivity 97.88 ChemAxon Polarizability 37.61 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 13.62 ChemAxon pKa (strongest basic) 2.18 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon ChEBI 45116 PubChem Compound 5327067 PubChem Substance 99444895 ChemSpider 4484325 PDB PQB BE0001019 Mitogen-activated protein kinase 14 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Mitogen-activated protein kinase 14 Involved in MAP kinase activity Responds to activation by environmental stress, pro- inflammatory cytokines and lipopolysaccharide (LPS) by phosphorylating a number of transcription factors, such as ELK1 and ATF2 and several downstream kinases, such as MAPKAPK2 and MAPKAPK5. Plays a critical role in the production of some cytokines, for example IL-6. May play a role in stabilization of EPO mRNA during hypoxic stress. Isoform Mxi2 activation is stimulated by mitogens and oxidative stress and only poorly phosphorylates ELK1 and ATF2. Isoform Exip may play a role in the early onset of apoptosis MAPK14 6p21.3-p21.2 Cytoplasm. Nucleus (By similarity) None 5.58 41294.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6876 GenAtlas MAPK14 GeneCards MAPK14 GenBank Gene Database L35263 GenBank Protein Database 603917 UniProtKB Q16539 UniProt Accession MK14_HUMAN CSAID-binding protein CSBP Cytokine suppressive anti-inflammatory drug-binding protein EC 2.7.11.24 MAP kinase MXI2 MAP kinase p38 alpha MAX-interacting protein 2 Mitogen-activated protein kinase p38 alpha SAPK2A >Mitogen-activated protein kinase 14 MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQ SIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQ KLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMT GYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVG TPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAA QALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES >1083 bp ATGTCTCAGGAGAGGCCCACGTTCTACCGGCAGGAGCTGAACAAGACAATCTGGGAGGTG CCCGAGCGTTACCAGAACCTGTCTCCAGTGGGCTCTGGCGCCTATGGCTCTGTGTGTGCT GCTTTTGACACAAAAACGGGGTTACGTGTGGCAGTGAAGAAGCTCTCCAGACCATTTCAG TCCATCATTCATGCGAAAAGAACCTACAGAGAACTGCGGTTACTTAAACATATGAAACAT GAAAATGTGATTGGTCTGTTGGACGTTTTTACACCTGCAAGGTCTCTGGAGGAATTCAAT GATGTGTATCTGGTGACCCATCTCATGGGGGCAGATCTGAACAACATTGTGAAATGTCAG AAGCTTACAGATGACCATGTTCAGTTCCTTATCTACCAAATTCTCCGAGGTCTAAAGTAT ATACATTCAGCTGACATAATTCACAGGGACCTAAAACCTAGTAATCTAGCTGTGAATGAA GACTGTGAGCTGAAGATTCTGGATTTTGGACTGGCTCGGCACACAGATGATGAAATGACA GGCTACGTGGCCACTAGGTGGTACAGGGCTCCTGAGATCATGCTGAACTGGATGCATTAC AACCAGACAGTTGATATTTGGTCAGTGGGATGCATAATGGCCGAGCTGTTGACTGGAAGA ACATTGTTTCCTGGTACAGACCATATTAACCAGCTTCAGCAGATTATGCGTCTGACAGGA ACACCCCCCGCTTATCTCATTAACAGGATGCCAAGCCATGAGGCAAGAAACTATATTCAG TCTTTGACTCAGATGCCGAAGATGAACTTTGCGAATGTATTTATTGGTGCCAATCCCCTG GCTGTCGACTTGCTGGAGAAGATGCTTGTATTGGACTCAGATAAGAGAATTACAGCGGCC CAAGCCCTTGCACATGCCTACTTTGCTCAGTACCACGATCCTGATGATGAACCAGTGGCC GATCCTTATGATCAGTCCTTTGAAAGCAGGGACCTCCTTATAGATGAGTGGAAAAGCCTG ACCTATGATGAAGTCATCAGCTTTGTGCCACCACCCCTTGACCAAGAAGAGATGGAGTCC TGA PF00069 Pkinase function receptor signaling protein serine/threonine kinase activity function nucleotide binding function MAP kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification "
drug:[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE	" experimental This compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Phenylpyrazoles Organic Compounds Heterocyclic Compounds Azoles Pyrazoles Acetophenones Benzoyl Derivatives Phenol Ethers Fluorobenzenes Alkyl Aryl Ethers Piperidines Aryl Fluorides Primary Aromatic Amines Ketones Dialkylamines Polyamines Enolates Organofluorides acetophenone benzoyl phenol ether fluorobenzene alkyl aryl ether piperidine aryl fluoride primary aromatic amine aryl halide benzene ketone enolate polyamine secondary aliphatic amine secondary amine ether amine carbonyl group organohalogen organofluoride primary amine organonitrogen compound logP 2.56 ALOGPS logS -4.5 ALOGPS Water Solubility 1.21e-02 g/l ALOGPS logP 3.06 ChemAxon IUPAC Name 1-(4-fluorophenyl)-4-{[3-(piperidin-4-yloxy)phenyl]carbonyl}-1H-pyrazol-5-amine ChemAxon Traditional IUPAC Name 2-(4-fluorophenyl)-4-{[3-(piperidin-4-yloxy)phenyl]carbonyl}pyrazol-3-amine ChemAxon Molecular Weight 380.4154 ChemAxon Monoisotopic Weight 380.164854141 ChemAxon SMILES NC1=C(C=NN1C1=CC=C(F)C=C1)C(=O)C1=CC(OC2CCNCC2)=CC=C1 ChemAxon Molecular Formula C21H21FN4O2 ChemAxon InChI InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2 ChemAxon InChIKey InChIKey=QKZZJXRGCHXIAI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 82.17 ChemAxon Refractivity 105.78 ChemAxon Polarizability 39.78 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest basic) 9.72 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5327066 PubChem Substance 99444894 ChemSpider 4484324 PDB PQA BE0001019 Mitogen-activated protein kinase 14 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Mitogen-activated protein kinase 14 Involved in MAP kinase activity Responds to activation by environmental stress, pro- inflammatory cytokines and lipopolysaccharide (LPS) by phosphorylating a number of transcription factors, such as ELK1 and ATF2 and several downstream kinases, such as MAPKAPK2 and MAPKAPK5. Plays a critical role in the production of some cytokines, for example IL-6. May play a role in stabilization of EPO mRNA during hypoxic stress. Isoform Mxi2 activation is stimulated by mitogens and oxidative stress and only poorly phosphorylates ELK1 and ATF2. Isoform Exip may play a role in the early onset of apoptosis MAPK14 6p21.3-p21.2 Cytoplasm. Nucleus (By similarity) None 5.58 41294.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6876 GenAtlas MAPK14 GeneCards MAPK14 GenBank Gene Database L35263 GenBank Protein Database 603917 UniProtKB Q16539 UniProt Accession MK14_HUMAN CSAID-binding protein CSBP Cytokine suppressive anti-inflammatory drug-binding protein EC 2.7.11.24 MAP kinase MXI2 MAP kinase p38 alpha MAX-interacting protein 2 Mitogen-activated protein kinase p38 alpha SAPK2A >Mitogen-activated protein kinase 14 MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQ SIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQ KLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMT GYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVG TPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAA QALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES >1083 bp ATGTCTCAGGAGAGGCCCACGTTCTACCGGCAGGAGCTGAACAAGACAATCTGGGAGGTG CCCGAGCGTTACCAGAACCTGTCTCCAGTGGGCTCTGGCGCCTATGGCTCTGTGTGTGCT GCTTTTGACACAAAAACGGGGTTACGTGTGGCAGTGAAGAAGCTCTCCAGACCATTTCAG TCCATCATTCATGCGAAAAGAACCTACAGAGAACTGCGGTTACTTAAACATATGAAACAT GAAAATGTGATTGGTCTGTTGGACGTTTTTACACCTGCAAGGTCTCTGGAGGAATTCAAT GATGTGTATCTGGTGACCCATCTCATGGGGGCAGATCTGAACAACATTGTGAAATGTCAG AAGCTTACAGATGACCATGTTCAGTTCCTTATCTACCAAATTCTCCGAGGTCTAAAGTAT ATACATTCAGCTGACATAATTCACAGGGACCTAAAACCTAGTAATCTAGCTGTGAATGAA GACTGTGAGCTGAAGATTCTGGATTTTGGACTGGCTCGGCACACAGATGATGAAATGACA GGCTACGTGGCCACTAGGTGGTACAGGGCTCCTGAGATCATGCTGAACTGGATGCATTAC AACCAGACAGTTGATATTTGGTCAGTGGGATGCATAATGGCCGAGCTGTTGACTGGAAGA ACATTGTTTCCTGGTACAGACCATATTAACCAGCTTCAGCAGATTATGCGTCTGACAGGA ACACCCCCCGCTTATCTCATTAACAGGATGCCAAGCCATGAGGCAAGAAACTATATTCAG TCTTTGACTCAGATGCCGAAGATGAACTTTGCGAATGTATTTATTGGTGCCAATCCCCTG GCTGTCGACTTGCTGGAGAAGATGCTTGTATTGGACTCAGATAAGAGAATTACAGCGGCC CAAGCCCTTGCACATGCCTACTTTGCTCAGTACCACGATCCTGATGATGAACCAGTGGCC GATCCTTATGATCAGTCCTTTGAAAGCAGGGACCTCCTTATAGATGAGTGGAAAAGCCTG ACCTATGATGAAGTCATCAGCTTTGTGCCACCACCCCTTGACCAAGAAGAGATGGAGTCC TGA PF00069 Pkinase function receptor signaling protein serine/threonine kinase activity function nucleotide binding function MAP kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity process protein modification process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification "
drug:[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE	" experimental This compound belongs to the 2-phenylbenzofurans. 2-Phenylbenzofurans Organic Compounds Heterocyclic Compounds Benzofurans Phenylbenzofurans Stilbenes Benzyl Cyanides Phenols and Derivatives Furans Polyamines Enols Nitriles benzyl-cyanide phenol derivative benzene furan carbonitrile nitrile polyamine enol organonitrogen compound logP 3.52 ALOGPS logS -3 ALOGPS Water Solubility 2.42e-01 g/l ALOGPS logP 2.79 ChemAxon IUPAC Name 2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile ChemAxon Traditional IUPAC Name 2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile ChemAxon Molecular Weight 265.2634 ChemAxon Monoisotopic Weight 265.073893223 ChemAxon SMILES OC1=CC=C(C=C1)C1=CC2=C(O1)C(CC#N)=CC(O)=C2 ChemAxon Molecular Formula C16H11NO3 ChemAxon InChI InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2 ChemAxon InChIKey InChIKey=ZKJVCUXZMYKTLT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 77.39 ChemAxon Refractivity 74.16 ChemAxon Polarizability 28.03 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.75 ChemAxon pKa (strongest basic) -3.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 656953 PubChem Substance 99443398 ChemSpider 571193 PDB 244 BE0000792 Estrogen receptor beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor beta Involved in transcription factor activity Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner. Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA- binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual ESR2 14q23.2 Nucleus None 8.55 59217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3468 GenAtlas ESR2 GeneCards ESR2 GenBank Gene Database AB006590 GenBank Protein Database 2911152 IUPHAR 621 Guide to Pharmacology 107 UniProtKB Q92731 UniProt Accession ESR2_HUMAN ER-beta >Estrogen receptor beta MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPS NVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVN RETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGH NDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLH CAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTK LADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDA DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMK CKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ >1593 bp ATGGATATAAAAAACTCACCATCTAGCCTTAATTCTCCTTCCTCCTACAACTGCAGTCAA TCCATCTTACCCCTGGAGCACGGCTCCATATACATACCTTCCTCCTATGTAGACAGCCAC CATGAATATCCAGCCATGACATTCTATAGCCCTGCTGTGATGAATTACAGCATTCCCAGC AATGTCACTAACTTGGAAGGTGGGCCTGGTCGGCAGACCACAAGCCCAAATGTGTTGTGG CCAACACCTGGGCACCTTTCTCCTTTAGTGGTCCATCGCCAGTTATCACATCTGTATGCG GAACCTCAAAAGAGTCCCTGGTGTGAAGCAAGATCGCTAGAACACACCTTACCTGTAAAC AGAGAGACACTGAAAAGGAAGGTTAGTGGGAACCGTTGCGCCAGCCCTGTTACTGGTCCA GGTTCAAAGAGGGATGCTCACTTCTGCGCTGTCTGCAGCGATTACGCATCGGGATATCAC TATGGAGTCTGGTCGTGTGAAGGATGTAAGGCCTTTTTTAAAAGAAGCATTCAAGGACAT AATGATTATATTTGTCCAGCTACAAATCAGTGTACAATCGATAAAAACCGGCGCAAGAGC TGCCAGGCCTGCCGACTTCGGAAGTGTTACGAAGTGGGAATGGTGAAGTGTGGCTCCCGG AGAGAGAGATGTGGGTACCGCCTTGTGCGGAGACAGAGAAGTGCCGACGAGCAGCTGCAC TGTGCCGGCAAGGCCAAGAGAAGTGGCGGCCACGCGCCCCGAGTGCGGGAGCTGCTGCTG GACGCCCTGAGCCCCGAGCAGCTAGTGCTCACCCTCCTGGAGGCTGAGCCGCCCCATGTG CTGATCAGCCGCCCCAGTGCGCCCTTCACCGAGGCCTCCATGATGATGTCCCTGACCAAG TTGGCCGACAAGGAGTTGGTACACATGATCAGCTGGGCCAAGAAGATTCCCGGCTTTGTG GAGCTCAGCCTGTTCGACCAAGTGCGGCTCTTGGAGAGCTGTTGGATGGAGGTGTTAATG ATGGGGCTGATGTGGCGCTCAATTGACCACCCCGGCAAGCTCATCTTTGCTCCAGATCTT GTTCTGGACAGGGATGAGGGGAAATGCGTAGAAGGAATTCTGGAAATCTTTGACATGCTC CTGGCAACTACTTCAAGGTTTCGAGAGTTAAAACTCCAACACAAAGAATATCTCTGTGTC AAGGCCATGATCCTGCTCAATTCCAGTATGTACCCTCTGGTCACAGCGACCCAGGATGCT GACAGCAGCCGGAAGCTGGCTCACTTGCTGAACGCCGTGACCGATGCTTTGGTTTGGGTG ATTGCCAAGAGCGGCATCTCCTCCCAGCAGCAATCCATGCGCCTGGCTAACCTCCTGATG CTCCTGTCCCACGTCAGGCATGCGAGTAACAAGGGCATGGAACATCTGCTCAACATGAAG TGCAAAAATGTGGTCCCAGTGTATGACCTGCTGCTGGAGATGCTGAATGCCCACGTGCTT CGCGGGTGCAAGTCCTCCATCACGGGGTCCGAGTGCAGCCCGGCAGAGGACAGTAAAAGC AAAGAGGGCTCCCAGAACCCACAGTCTCAGTGA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism BE0003728 Nuclear receptor coactivator 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor coactivator 1 Involved in androgen receptor binding Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear receptors, such as for steroids (PGR, GR and ER), retinoids (RXRs), thyroid hormone (TRs) and prostanoids (PPARs). Also involved in coactivation mediated by STAT3, STAT5A, STAT5B and STAT6 transcription factors. Displays histone acetyltransferase activity toward H3 and H4; the relevance of such activity remains however unclear. Plays a central role in creating multisubunit coactivator complexes that act via remodeling of chromatin, and possibly acts by participating in both chromatin remodeling and recruitment of general transcription factors. Required with NCOA2 to control energy balance between white and brown adipose tissues. Required for mediating steroid hormone response. Isoform 2 has a higher thyroid hormone-dependent transactivation activity than isoform 1 and isoform 3 NCOA1 2p23 Nucleus (By similarity) None 6.1 156755.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7668 GeneCards NCOA1 GenBank Gene Database U59302 GenBank Protein Database 1480646 UniProtKB Q15788 UniProt Accession NCOA1_HUMAN NCoA-1 Protein Hin-2 Renal carcinoma antigen NY-REN-52 RIP160 SRC-1 Steroid receptor coactivator 1 >Nuclear receptor coactivator 1 MSGLGDSSSDPANPDSHKRKGSPCDTLASSTEKRRREQENKYLEELAELLSANISDIDSL SVKPDKCKILKKTVDQIQLMKRMEQEKSTTDDDVQKSDISSSSQGVIEKESLGPLLLEAL DGFFFVVNCEGRIVFVSENVTSYLGYNQEELMNTSVYSILHVGDHAEFVKNLLPKSLVNG VPWPQEATRRNSHTFNCRMLIHPPDEPGTENQEACQRYEVMQCFTVSQPKSIQEDGEDFQ SCLICIARRLPRPPAITGVESFMTKQDTTGKIISIDTSSLRAAGRTGWEDLVRKCIYAFF QPQGREPSYARQLFQEVMTRGTASSPSYRFILNDGTMLSAHTKCKLCYPQSPDMQPFIMG IHIIDREHSGLSPQDDTNSGMSIPRVNPSVNPSISPAHGVARSSTLPPSNSNMVSTRINR QQSSDLHSSSHSNSSNSQGSFGCSPGSQIVANVALNQGQASSQSSNPSLNLNNSPMEGTG ISLAQFMSPRRQVTSGLATRPRMPNNSFPPNISTLSSPVGMTSSACNNNNRSYSNIPVTS LQGMNEGPNNSVGFSASSPVLRQMSSQNSPSRLNIQPAKAESKDNKEIASILNEMIQSDN SSSDGKPLDSGLLHNNDRLSDGDSKYSQTSHKLVQLLTTTAEQQLRHADIDTSCKDVLSC TGTSNSASANSSGGSCPSSHSSLTERHKILHRLLQEGSPSDITTLSVEPDKKDSASTSVS VTGQVQGNSSIKLELDASKKKESKDHQLLRYLLDKDEKDLRSTPNLSLDDVKVKVEKKEQ MDPCNTNPTPMTKPTPEEIKLEAQSQFTADLDQFDQLLPTLEKAAQLPGLCETDRMDGAV TSVTIKSEILPASLQSATARPTSRLNRLPELELEAIDNQFGQPGTGDQIPWTNNTVTAIN QSKSEDQCISSQLDELLCPPTTVEGRNDEKALLEQLVSFLSGKDETELAELDRALGIDKL VQGGGLDVLSERFPPQQATPPLIMEERPNLYSQPYSSPSPTANLPSPFQGMVRQKPSLGT MPVQVTPPRGAFSPGMGMQPRQTLNRPPAAPNQLRLQLQQRLQGQQQLIHQNRQAILNQF AATAPVGINMRSGMQQQITPQPPLNAQMLAQRQRELYSQQHRQRQLIQQQRAMLMRQQSF GNNLPPSSGLPVQMGNPRLPQGAPQQFPYPPNYGTNPGTPPASTSPFSQLAANPEASLAN RNSMVSRGMTGNIGGQFGTGINPQMQQNVFQYPGAGMVPQGEANFAPSLSPGSSMVPMPI PPPQSSLLQQTPPASGYQSPDMKAWQQGAIGNNNVFSQAVQNQPTPAQPGVYNNMSITVS MAGGNTNVQNMNPMMAQMQMSSLQMPGMNTVCPEQINDPALRHTGLYCNQLSSTDLLKTE ADGTQQVQQVQVFADVQCTVNLVGGDPYLNQPGPLGTQKPTSGPQTPQAQQKSLLQQLLT E >4323 bp ATGAGTGGCCTCGGGGACAGTTCATCCGACCCTGCTAACCCAGACTCACATAAGAGGAAA GGATCGCCATGTGACACACTGGCATCAAGCACGGAAAAGAGGCGCAGGGAGCAAGAAAAT AAATATTTAGAAGAACTAGCTGAGTTACTGTCTGCCAACATTAGTGACATTGACAGCTTG AGTGTAAAACCAGACAAATGCAAGATTTTGAAGAAAACAGTCGATCAGATACAGCTAATG AAGAGAATGGAACAAGAGAAATCAACAACTGATGACGATGTACAGAAATCAGACATCTCA TCAAGTAGTCAAGGAGTGATAGAAAAGGAATCCTTGGGACCCCTTCTTTTGGAGGCTTTG GATGGATTTTTCTTTGTTGTGAACTGTGAAGGGAGAATTGTATTTGTGTCAGAGAATGTA ACCAGCTACTTAGGTTACAATCAGGAGGAATTAATGAATACCAGCGTCTACAGCATACTG CACGTGGGGGATCATGCAGAATTTGTGAAGAATCTGCTACCAAAATCACTAGTAAATGGA GTTCCTTGGCCTCAAGAGGCAACACGACGAAATAGCCATACCTTTAACTGCAGGATGCTA ATTCACCCTCCAGATGAGCCAGGGACCGAGAACCAAGAAGCTTGCCAGCGTTATGAAGTA ATGCAGTGTTTCACTGTGTCACAGCCAAAATCAATTCAAGAGGATGGAGAAGATTTCCAG TCATGTCTGATTTGTATTGCACGGCGATTACCTCGGCCTCCAGCTATTACGGGTGTAGAA TCCTTTATGACCAAGCAAGATACTACAGGTAAAATCATCTCTATTGATACTAGTTCCCTG AGAGCTGCTGGCAGAACTGGTTGGGAAGATTTAGTGAGGAAGTGCATTTATGCTTTTTTC CAACCTCAGGGCAGAGAACCATCTTATGCCAGACAGCTGTTCCAAGAAGTGATGACTCGT GGCACTGCCTCCAGCCCCTCCTATAGATTCATATTGAATGATGGGACAATGCTTAGCGCC CACACCAAGTGTAAACTTTGCTACCCTCAAAGTCCAGACATGCAACCTTTCATCATGGGA ATTCATATCATCGACAGGGAGCACAGTGGGCTTTCTCCTCAAGATGACACTAATTCTGGA ATGTCAATTCCCCGAGTAAATCCCTCGGTCAATCCTAGTATCTCTCCAGCTCATGGTGTG GCTCGTTCATCCACATTGCCACCATCCAACAGCAACATGGTATCCACCAGAATAAACCGC CAGCAGAGCTCAGACCTTCATAGCAGCAGTCATAGTAATTCTAGCAACAGCCAAGGAAGT TTCGGATGCTCACCCGGAAGTCAGATTGTAGCCAATGTTGCCTTAAACCAAGGACAGGCC AGTTCACAGAGCAGTAATCCCTCTTTAAACCTCAATAATTCTCCTATGGAAGGTACAGGA ATATCCCTAGCACAGTTCATGTCTCCAAGGAGACAGGTTACTTCTGGATTGGCAACAAGG CCCAGGATGCCAAACAATTCCTTTCCTCCTAATATTTCGACATTAAGCTCTCCCGTTGGC ATGACAAGTAGTGCCTGTAATAATAATAACCGATCTTATTCAAACATCCCAGTAACATCT TTACAGGGTATGAATGAAGGACCCAATAACTCCGTTGGCTTCTCTGCCAGTTCTCCAGTC CTCAGGCAGATGAGCTCACAGAATTCACCTAGCAGATTAAATATACAACCAGCAAAAGCT GAGTCCAAAGATAACAAAGAGATTGCCTCAATTTTAAATGAAATGATTCAATCTGACAAC AGCTCTAGTGATGGCAAACCTCTGGATTCAGGGCTTCTGCATAACAATGACAGACTTTCA GATGGAGACAGTAAATACTCTCAAACCAGTCACAAACTAGTGCAGCTTTTGACAACAACT GCCGAACAGCAGTTACGGCATGCTGATATAGACACAAGCTGCAAAGATGTCCTGTCTTGC ACAGGCACTTCCAACTCTGCCTCTGCTAACTCTTCAGGAGGTTCTTGTCCCTCTTCTCAT AGCTCATTGACAGAACGGCATAAAATTCTACACCGGCTCTTACAGGAGGGTAGCCCCTCA GATATCACCACTTTGTCTGTCGAGCCTGATAAAAAGGACAGTGCATCTACTTCTGTGTCA GTGACTGGACAGGTACAAGGAAACTCCAGTATAAAACTAGAACTGGATGCTTCAAAGAAA AAAGAATCAAAAGACCATCAGCTCCTACGCTATCTTTTAGATAAAGATGAGAAAGATTTA AGATCAACTCCAAACCTGAGCCTGGATGATGTAAAGGTGAAAGTGGAAAAGAAAGAACAG ATGGATCCATGTAATACAAACCCAACCCCAATGACCAAACCCACTCCTGAGGAAATAAAA CTGGAGGCCCAGAGCCAGTTTACAGCTGACCTTGACCAGTTTGATCAGTTACTGCCCACG CTGGAGAAGGCAGCACAGTTGCCAGGCTTATGTGAGACAGACAGGATGGATGGTGCGGTC ACCAGTGTAACCATCAAATCGGAGATCCTGCCAGCTTCACTTCAGTCCGCCACTGCCAGA CCCACTTCCAGGCTAAATAGATTACCTGAGCTGGAATTGGAAGCAATTGATAACCAATTT GGACAACCAGGAACAGGCGATCAGATTCCATGGACAAATAATACAGTGACAGCTATAAAT CAGAGTAAATCAGAAGACCAGTGTATTAGCTCACAATTAGATGAGCTTCTCTGTCCACCC ACAACAGTAGAAGGGAGAAATGATGAGAAGGCTCTTCTTGAACAGCTGGTATCCTTCCTT AGTGGCAAAGATGAAACTGAGCTAGCTGAACTAGACAGAGCTCTGGGAATTGACAAACTT GTTCAGGGGGGTGGATTAGATGTATTATCAGAGAGATTTCCACCACAACAAGCAACGCCA CCTTTGATCATGGAAGAAAGACCCAACCTTTATTCCCAGCCTTACTCTTCTCCTTCTCCT ACTGCCAATCTCCCTAGCCCTTTCCAAGGCATGGTCAGGCAAAAACCTTCACTGGGGACG ATGCCTGTTCAAGTAACACCTCCCCGAGGTGCTTTTTCACCTGGCATGGGCATGCAGCCC AGGCAAACTCTAAACAGACCTCCGGCTGCACCTAACCAGCTTCGACTTCAACTACAGCAG CGATTACAGGGACAACAGCAGTTGATACACCAAAATCGGCAAGCTATCTTAAACCAGTTT GCAGCAACTGCTCCTGTTGGCATCAATATGAGATCAGGCATGCAACAGCAAATTACACCT CAGCCACCCCTGAATGCTCAAATGTTGGCACAACGTCAGCGGGAACTGTACAGTCAACAG CACCGACAGAGGCAGCTAATACAGCAGCAAAGAGCCATGCTTATGAGGCAGCAAAGCTTT GGGAACAACCTCCCTCCCTCATCTGGACTACCAGTTCAAATGGGGAACCCCCGTCTTCCT CAGGGTGCTCCACAGCAATTCCCCTATCCACCAAACTATGGTACAAATCCAGGAACCCCA CCTGCTTCTACCAGCCCGTTTTCACAACTAGCAGCAAATCCTGAAGCATCCTTGGCCAAC CGCAACAGCATGGTGAGCAGAGGCATGACAGGAAACATAGGAGGACAGTTTGGCACTGGA ATCAATCCTCAGATGCAGCAGAATGTCTTCCAGTATCCAGGAGCAGGAATGGTTCCCCAA GGTGAGGCCAACTTTGCTCCATCTCTAAGCCCTGGGAGCTCCATGGTGCCGATGCCAATC CCTCCTCCTCAGAGTTCTCTGCTCCAGCAAACTCCACCTGCCTCCGGGTATCAGTCACCA GACATGAAGGCCTGGCAGCAAGGAGCGATAGGAAACAACAATGTGTTCAGTCAAGCTGTC CAGAACCAGCCCACGCCTGCACAGCCAGGAGTATACAACAACATGAGCATCACCGTTTCC ATGGCAGGTGGAAATACGAATGTTCAGAACATGAACCCAATGATGGCCCAGATGCAGATG AGCTCTTTGCAGATGCCAGGAATGAACACTGTGTGCCCTGAGCAGATAAATGATCCCGCA CTGAGACACACAGGCCTCTACTGCAACCAGCTCTCATCCACTGACCTTCTCAAAACAGAA GCAGATGGAACCCAGGTGCAACAGGTTCAGGTGTTTGCTGACGTCCAGTGTACAGTGAAT CTGGTAGGCGGGGACCCTTACCTGAACCAGCCTGGTCCACTGGGAACTCAAAAGCCCACG TCAGGACCACAGACCCCCCAGGCCCAGCAGAAGAGCCTCCTTCAGCAGCTACTGACTGAA TAA PF00989 PAS PF00010 HLH PF07469 DUF1518 PF08815 Nuc_rec_co-act PF08832 SRC-1 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function signal transducer activity function transcription factor binding function transcription regulator activity function transcription cofactor activity function transcription coactivator activity function binding function protein binding process cellular process process cell communication process signal transduction process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription BE0000123 Estrogen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor Involved in transcription factor activity Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues ESR1 6q25.1 Nucleus None 8.14 66217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3467 GenAtlas ESR1 GeneCards ESR1 GenBank Gene Database X03635 GenBank Protein Database 31234 IUPHAR 620 Guide to Pharmacology 107 UniProtKB P03372 UniProt Accession ESR1_HUMAN ER ER-alpha Estradiol receptor >Estrogen receptor MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAY EFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPF LQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAK ETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQAC RLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKR SKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINW AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEG MVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLD KITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLL LEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV >1788 bp ATGACCATGACCCTCCACACCAAAGCATCTGGGATGGCCCTACTGCATCAGATCCAAGGG AACGAGCTGGAGCCCCTGAACCGTCCGCAGCTCAAGATCCCCCTGGAGCGGCCCCTGGGC GAGGTGTACCTGGACAGCAGCAAGCCCGCCGTGTACAACTACCCCGAGGGCGCCGCCTAC GAGTTCAACGCCGCGGCCGCCGCCAACGCGCAGGTCTACGGTCAGACCGGCCTCCCCTAC GGCCCCGGGTCTGAGGCTGCGGCGTTCGGCTCCAACGGCCTGGGGGGTTTCCCCCCACTC AACAGCGTGTCTCCGAGCCCGCTGATGCTACTGCACCCGCCGCCGCAGCTGTCGCCTTTC CTGCAGCCCCACGGCCAGCAGGTGCCCTACTACCTGGAGAACGAGCCCAGCGGCTACACG GTGCGCGAGGCCGGCCCGCCGGCATTCTACAGGCCAAATTCAGATAATCGACGCCAGGGT GGCAGAGAAAGATTGGCCAGTACCAATGACAAGGGAAGTATGGCTATGGAATCTGCCAAG GAGACTCGCTACTGTGCAGTGTGCAATGACTATGCTTCAGGCTACCATTATGGAGTCTGG TCCTGTGAGGGCTGCAAGGCCTTCTTCAAGAGAAGTATTCAAGGACATAACGACTATATG TGTCCAGCCACCAACCAGTGCACCATTGATAAAAACAGGAGGAAGAGCTGCCAGGCCTGC CGGCTCCGCAAATGCTACGAAGTGGGAATGATGAAAGGTGGGATACGAAAAGACCGAAGA GGAGGGAGAATGTTGAAACACAAGCGCCAGAGAGATGATGGGGAGGGCAGGGGTGAAGTG GGGTCTGCTGGAGACATGAGAGCTGCCAACCTTTGGCCAAGCCCGCTCATGATCAAACGC TCTAAGAAGAACAGCCTGGCCTTGTCCCTGACGGCCGACCAGATGGTCAGTGCCTTGTTG GATGCTGAGCCCCCCATACTCTATTCCGAGTATGATCCTACCAGACCCTTCAGTGAAGCT TCGATGATGGGCTTACTGACCAACCTGGCAGACAGGGAGCTGGTTCACATGATCAACTGG GCGAAGAGGGTGCCAGGCTTTGTGGATTTGACCCTCCATGATCAGGTCCACCTTCTAGAA TGTGCCTGGCTAGAGATCCTGATGATTGGTCTCGTCTGGCGCTCCATGGAGCACCCAGTG AAGCTACTGTTTGCTCCTAACTTGCTCTTGGACAGGAACCAGGGAAAATGTGTAGAGGGC ATGGTGGAGATCTTCGACATGCTGCTGGCTACATCATCTCGGTTCCGCATGATGAATCTG CAGGGAGAGGAGTTTGTGTGCCTCAAATCTATTATTTTGCTTAATTCTGGAGTGTACACA TTTCTGTCCAGCACCCTGAAGTCTCTGGAAGAGAAGGACCATATCCACCGAGTCCTGGAC AAGATCACAGACACTTTGATCCACCTGATGGCCAAGGCAGGCCTGACCCTGCAGCAGCAG CACCAGCGGCTGGCCCAGCTCCTCCTCATCCTCTCCCACATCAGGCACATGAGTAACAAA GGCATGGAGCATCTGTACAGCATGAAGTGCAAGAACGTGGTGCCCCTCTATGACCTGCTG CTGGAGATGCTGGACGCCCACCGCCTACATGCGCCCACTAGCCGTGGAGGGGCATCCGTG GAGGAGACGGACCAAAGCCACTTGGCCACTGCGGGCTCTACTTCATCGCATTCCTTGCAA AAGTATTACATCACGGGGGAGGCAGAGGGTTTCCCTGCCACAGTCTGA PF00104 Hormone_recep PF00105 zf-C4 PF02159 Oest_recep component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism "
drug:[Cyclohexylethyl]-[[[[4-[2-Methyl-1-Imidazolyl-Butyl]Phenyl]Acetyl]-Seryl]-Lysinyl]-Amine	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues N-acyl-alpha Amino Acids and Derivatives Alpha Amino Acid Amides N-acyl Amines N-substituted Imidazoles Benzene and Substituted Derivatives Secondary Carboxylic Acid Amides Primary Alcohols Enolates Polyamines Carboxylic Acids Monoalkylamines n-acyl-alpha amino acid or derivative alpha-amino acid amide n-acyl-amine alpha-amino acid or derivative benzene n-substituted imidazole azole imidazole secondary carboxylic acid amide carboxamide group enolate carboxylic acid primary alcohol polyamine amine alcohol primary amine primary aliphatic amine organonitrogen compound logP 3.59 ALOGPS logS -5.3 ALOGPS Water Solubility 2.99e-03 g/l ALOGPS logP 2.39 ChemAxon IUPAC Name (2R)-6-amino-N-(2-cyclohexylethyl)-2-[(2R)-3-hydroxy-2-(2-{4-[4-(2-methyl-1H-imidazol-1-yl)butyl]phenyl}acetamido)propanamido]hexanamide ChemAxon Traditional IUPAC Name (2R)-6-amino-N-(2-cyclohexylethyl)-2-[(2R)-3-hydroxy-2-(2-{4-[4-(2-methylimidazol-1-yl)butyl]phenyl}acetamido)propanamido]hexanamide ChemAxon Molecular Weight 596.8038 ChemAxon Monoisotopic Weight 596.405004182 ChemAxon SMILES CC1=NC=CN1CCCCC1=CC=C(CC(=O)N[C@H](CO)C(=O)N[C@H](CCCCN)C(=O)NCCC2CCCCC2)C=C1 ChemAxon Molecular Formula C33H52N6O4 ChemAxon InChI InChI=1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m1/s1 ChemAxon InChIKey InChIKey=WHLPIOSHBKQGHA-LOYHVIPDSA-N ChemAxon Polar Surface Area (PSA) 151.37 ChemAxon Refractivity 168.82 ChemAxon Polarizability 68.86 ChemAxon Rotatable Bond Count 19 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.2 ChemAxon pKa (strongest basic) 10.2 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 10579415 PubChem Substance 46504453 ChemSpider 3676763 PDB MIM BE0001502 Glycylpeptide N-tetradecanoyltransferase Yeast # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Glycylpeptide N-tetradecanoyltransferase Involved in glycylpeptide N-tetradecanoyltransferase activity Adds a myristoyl group to the N-terminal glycine residue of certain cellular proteins. Substrate specificity requires an N- terminal glycine in the nascent polypeptide substrates. Ser is present at position 5 in almost all known N-myristoyl proteins and Lys is commonly encountered at postion 6. Basic residues are preferred at positions 7 and 8 NMT1 Cytoplasm None 6.44 51878.0 Yeast GenBank Gene Database M80544 GenBank Protein Database 170884 UniProtKB P30418 UniProt Accession NMT_CANAL EC 2.3.1.97 Myristoyl-CoA:protein N-myristoyltransferase NMT Peptide N- myristoyltransferase >Glycylpeptide N-tetradecanoyltransferase MSGDNTGNKSNSAPSKSIEELLKLLAMGQELSPAQQKEMKDYKFWKTQPVPSLSETVTEE GPIDKLKTPEDVPNDPLPLISDFEWSTLDIDDNLQLDELYKLLYDNYVEDIDATFRFKYS HEFFQWALKPPGWRKDWHVGVRVKSTGKLVAFIAATPVTFKLNKSNKVIDSVEINFLCIH KKLRNKRLAPVLIKEITRRVNKQNIWQALYTGGSILPTPLTTCRYQHRPINWSKLHDVGF SHLPPNQTKSSMVASYTLPNNPKLKGLRPMTGKDVSTVLSLLYKYQERFDIVQLFTEEEF KHWMLGHDENSDSNVVKSYVVEDENGIITDYFSYYLLPFTVLDNAQHDELGIAYLFYYAS DSFEKPNYKKRLNELITDALITSKKFGVDVFNCLTCQDNTYFLKDCKFGSGDGFLNYYLF NYRTFPMDGGIDKKTKEVVEDQTSGIGVVLL >1356 bp ATGTCGGGAGATAACACAGGGAATAAATCCAATTCAGCACCTTCAAAATCAATTGAAGAA TTGTTGAAATTATTGGCTATGGGACAAGAATTATCCCCGGCTCAACAAAAGGAAATGAAA GATTATAAATTTTGGAAGACTCAACCTGTACCATCATTAAGTGAAACCGTCACTGAAGAA GGTCCTATTGATAAATTGAAAACTCCAGAAGATGTTCCTAATGATCCATTACCATTGATC AGTGATTTTGAATGGAGTACTTTAGATATTGACGATAATTTACAATTGGATGAATTATAT AAATTATTATATGATAATTATGTTGAAGATATTGATGCCACATTTAGATTCAAATATAGT CATGAATTTTTCCAATGGGCTTTGAAACCACCGGGATGGAGAAAAGATTGGCATGTTGGG GTTAGAGTGAAATCAACTGGGAAATTAGTAGCTTTTATAGCTGCTACTCCGGTCACTTTT AAATTAAATAAATCAAATAAAGTGATTGATTCAGTGGAAATCAACTTTTTATGTATTCAT AAAAAATTAAGAAATAAGAGATTAGCCCCTGTATTAATCAAAGAAATCACTCGTAGGGTT AATAAACAAAACATTTGGCAAGCATTATATACTGGTGGATCGATTTTACCTACACCATTG ACAACTTGTCGTTATCAACATCGCCCAATCAATTGGTCGAAATTGCATGATGTGGGGTTC AGTCATTTACCTCCAAATCAAACGAAAAGCAGCATGGTGGCAAGTTATACATTACCTAAT AATCCTAAATTGAAAGGTTTACGTCCAATGACTGGGAAAGATGTTTCCACCGTATTATCT TTATTGTATAAATATCAAGAACGATTTGATATTGTACAACTTTTCACCGAAGAAGAATTT AAACATTGGATGTTGGGTCATGATGAAAATTCAGATTCTAATGTGGTTAAAAGTTATGTA GTTGAAGATGAAAATGGGATTATTACCGATTATTTTTCATATTATTTGTTACCATTCACA GTATTAGACAATGCTCAACATGATGAATTAGGAATTGCTTATTTGTTTTATTATGCCAGT GATTCCTTTGAAAAACCAAATTATAAAAAGAGATTAAATGAATTAATCACTGATGCATTA ATTACCAGTAAAAAATTTGGAGTTGATGTTTTCAATTGTTTAACTTGTCAAGATAATACT TATTTCTTAAAAGATTGTAAATTTGGTAGTGGTGATGGTTTTTTAAATTATTATCTTTTT AATTATAGAACATTCCCTATGGATGGAGGAATTGATAAAAAGACAAAAGAAGTTGTCGAA GATCAAACAAGTGGTATAGGTGTAGTTTTATTATAA PF01233 NMT PF02799 NMT_C function transferase activity function transferase activity, transferring acyl groups function transferase activity, transferring groups other than amino-acyl groups function acyltransferase activity function N-acyltransferase activity function catalytic activity function glycylpeptide N-tetradecanoyltransferase activity process protein modification process physiological process process metabolism process protein amino acid lipidation process macromolecule metabolism process protein myristoylation process biopolymer metabolism process protein amino acid myristoylation process biopolymer modification process N-terminal protein myristoylation "
drug:[Formylmethyl]Trimethyl-Ammonium, N,N,N-Trimethylammonium Acetaldehyde	" experimental This compound belongs to the polyamines. These are compounds containing more than one amine group. Polyamines Organic Compounds Organonitrogen Compounds Amines Polyamines Enolates Aldehydes aldehyde logP -2.7 ALOGPS logS -2.2 ALOGPS Water Solubility 9.32e-01 g/l ALOGPS logP -4.7 ChemAxon IUPAC Name trimethyl(2-oxoethyl)azanium ChemAxon Traditional IUPAC Name betaine aldehyde ChemAxon Molecular Weight 102.1549 ChemAxon Monoisotopic Weight 102.091889011 ChemAxon SMILES C[N+](C)(C)CC=O ChemAxon Molecular Formula C5H12NO ChemAxon InChI InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 ChemAxon InChIKey InChIKey=SXKNCCSPZDCRFD-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 17.07 ChemAxon Refractivity 41.06 ChemAxon Polarizability 11.64 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -8.2 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 15710 PubChem Compound 249 PubChem Substance 46508227 KEGG Compound C00576 PDB BTL BE0001582 Gamma-aminobutyraldehyde dehydrogenase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Gamma-aminobutyraldehyde dehydrogenase Energy production and conversion Catalyzes the oxidation of 1-pyrroline, which is spontaneously formed from 4-aminobutanal, leading to 4- aminobutanoate (GABA). Can also oxidize n-alkyl medium-chain aldehydes, but with a lower catalytic efficiency prr None 5.89 50830.0 Escherichia coli (strain K12) GenBank Gene Database U00096 GenBank Protein Database 1787715 UniProtKB P77674 UniProt Accession ABDH_ECOLI 1-pyrroline dehydrogenase 4-aminobutanal dehydrogenase ABALDH EC 1.5.1.35 >Gamma-aminobutyraldehyde dehydrogenase MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTP KVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNG LAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLT ALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSI KRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKL GAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYY APTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHR VSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH >1425 bp ATGCAACATAAGTTACTGATTAACGGAGAACTGGTTAGCGGCGAAGGGGAAAAACAGCCT GTCTATAATCCGGCAACGGGGGACGTTTTACTGGAAATTGCCGAGGCATCCGCAGAGCAG GTCGATGCTGCTGTGCGCGCGGCAGATGCAGCATTTGCCGAATGGGGGCAAACCACGCCG AAAGTGCGTGCGGAATGTCTGCTGAAACTGGCTGATGTTATCGAAGAAAATGGTCAGGTT TTTGCCGAACTGGAGTCCCGTAATTGTGGCAAACCGCTGCATAGTGCGTTCAATGATGAA ATCCCGGCGATTGTCGATGTTTTTCGCTTTTTCGCGGGTGCGGCGCGCTGTCTGAATGGT CTGGCGGCAGGTGAATATCTTGAAGGTCATACTTCGATGATCCGTCGCGATCCGTTGGGG GTCGTGGCTTCTATCGCACCGTGGAATTATCCGCTGATGATGGCCGCGTGGAAACTTGCT CCGGCGCTGGCGGCAGGGAACTGCGTAGTGCTTAAACCATCAGAAATTACCCCGCTGACC GCGTTGAAGTTGGCAGAGCTGGCGAAAGATATCTTCCCGGCAGGCGTGATTAACATACTG TTTGGCAGAGGCAAAACGGTGGGTGATCCGCTGACCGGTCATCCCAAAGTGCGGATGGTG TCGCTGACGGGCTCTATCGCCACCGGCGAGCACATCATCAGCCATACCGCGTCGTCCATT AAGCGTACTCATATGGAACTTGGTGGCAAAGCGCCAGTGATTGTTTTTGATGATGCGGAT ATTGAAGCAGTGGTCGAAGGTGTACGTACATTTGGCTATTACAATGCTGGACAGGATTGT ACTGCGGCTTGTCGGATCTACGCGCAAAAAGGCATTTACGATACGCTGGTGGAAAAACTG GGTGCTGCGGTGGCAACGTTAAAATCTGGTGCGCCAGATGACGAGTCTACGGAGCTTGGA CCTTTAAGCTCGCTGGCGCATCTCGAACGCGTCGGCAAGGCAGTAGAAGAGGCGAAAGCG ACAGGGCACATCAAAGTGATCACTGGCGGTGAAAAGCGCAAGGGTAATGGCTATTACTAT GCGCCGACGCTGCTGGCTGGCGCATTACAGGACGATGCCATCGTGCAAAAAGAGGTATTT GGTCCAGTAGTGAGTGTTACGCCCTTCGACAACGAAGAACAGGTGGTGAACTGGGCGAAT GACAGCCAGTACGGACTTGCATCTTCGGTATGGACGAAAGATGTGGGCAGGGCGCATCGC GTCAGCGCACGGCTGCAATATGGTTGTACCTGGGTCAATACCCATTTCATGCTGGTAAGT GAAATGCCGCACGGTGGGCAGAAACTTTCTGGTTACGGCAAGGATATGTCACTTTATGGG CTGGAGGATTACACCGTCGTCCGCCACGTCATGGTTAAACATTAA PF00171 Aldedh function catalytic activity function oxidoreductase activity process physiological process process metabolism "
drug:[HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL	" experimental This compound belongs to the phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine. Phenylpropylamines Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylpropylamines Polyamines polyamine amine organonitrogen compound logP 0.88 ALOGPS logS -1.2 ALOGPS Water Solubility 1.15e+01 g/l ALOGPS logP 1.3 ChemAxon IUPAC Name [N-hydroxy-N-(3-phenylpropyl)amino]methanol ChemAxon Traditional IUPAC Name [N-hydroxy-N-(3-phenylpropyl)amino]methanol ChemAxon Molecular Weight 181.2316 ChemAxon Monoisotopic Weight 181.110278729 ChemAxon SMILES OCN(O)CCCC1=CC=CC=C1 ChemAxon Molecular Formula C10H15NO2 ChemAxon InChI InChI=1S/C10H15NO2/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12-13H,4,7-9H2 ChemAxon InChIKey InChIKey=GELOPWXSYZDPJT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 43.7 ChemAxon Refractivity 51.53 ChemAxon Polarizability 20.3 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.45 ChemAxon pKa (strongest basic) 0.19 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289329 PubChem Substance 99444994 ChemSpider 4451319 PDB SB7 BE0002536 Peptide deformylase Streptococcus pneumoniae (strain ATCC BAA-255 / R6) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peptide deformylase Involved in iron ion binding Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions (By similarity) def Cytoplasmic None 4.87 22692.0 Streptococcus pneumoniae (strain ATCC BAA-255 / R6) GenBank Gene Database AE008502 UniProtKB Q8DP79 UniProt Accession DEF_STRR6 EC 3.5.1.88 PDF Polypeptide deformylase >Peptide deformylase MSAIERITKAAHLIDMNDIIREGNPTLRTVAEEVTFPLSDQEIILGEKMMQFLKHSQDPV MAEKMGLRGGVGLAAPQLDISKRIIAVLVPNIVEEGETPQEAYDLEAIMYNPKIVSHSVQ DAALGEGEGCLSVDRNVPGYVVRHARVTVDYFDKDGEKHRIKLKGYNSIVVQHEIDHING IMFYDRINEKDPFAVKDGLLILE >612 bp ATGTCTGCAATAGAACGTATTACAAAAGCTGCTCACTTAATTGATATGAACGATATTATC CGTGAAGGGAATCCTACTCTACGCACGGTTGCTGAGGAAGTCACTTTCCCCCTATCTGAC CAGGAAATCATCCTAGGCGAAAAGATGATGCAATTCCTTAAACATTCCCAAGATCCTGTC ATGGCTGAAAAAATGGGACTCCGCGGTGGTGTTGGACTGGCTGCTCCCCAGTTAGATATC TCAAAACGCATTATCGCTGTTTTGGTACCTAATATTGTTGAAGAAGGCGAAACTCCACAG GAAGCCTACGATTTGGAAGCCATTATGTACAATCCAAAAATCGTCTCTCACTCTGTTCAA GATGCTGCTCTTGGCGAAGGAGAAGGTTGCCTGTCTGTTGACCGTAACGTGCCTGGCTAT GTTGTTCGCCATGCCCGCGTTACTGTTGACTACTTTGACAAAGATGGAGAAAAACACCGT ATCAAACTCAAAGGCTACAACTCCATTGTTGTTCAGCATGAAATTGACCACATTAACGGT ATCATGTTTTACGATCGCATCAATGAAAAAGACCCATTTGCAGTTAAAGATGGTTTACTG ATTCTTGAATAA PF01327 Pep_deformylase function peptide deformylase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides function ion binding function cation binding function transition metal ion binding function binding function iron ion binding function catalytic activity process metabolism process macromolecule metabolism process physiological process process macromolecule biosynthesis process protein biosynthesis BE0001475 Peptide deformylase Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peptide deformylase Translation, ribosomal structure and biogenesis Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activity but the enzyme has broad specificity at other positions def Cytoplasmic None 5.0 19329.0 Escherichia coli (strain K12) GenBank Gene Database X77800 GenBank Protein Database 471304 UniProtKB P0A6K3 UniProt Accession DEF_ECOLI EC 3.5.1.88 PDF Polypeptide deformylase >Peptide deformylase MSVLQVLHIPDERLRKVAKPVEEVNAEIQRIVDDMFETMYAEEGIGLAATQVDIHQRIIV IDVSENRDERLVLINPELLEKSGETGIEEGCLSIPEQRALVPRAEKVKIRALDRDGKPFE LEADGLLAICIQHEMDHLVGKLFMDYLSPLKQQRIRQKVEKLDRLKARA >510 bp ATGTCAGTTTTGCAAGTGTTACATATTCCGGACGAGCGGCTTCGCAAAGTTGCTAAACCG GTAGAAGAAGTGAATGCAGAAATTCAGCGTATCGTCGATGATATGTTCGAGACGATGTAC GCAGAAGAAGGTATTGGCCTGGCGGCAACCCAGGTTGATATCCATCAACGTATCATTGTT ATTGATGTTTCGGAAAACCGTGACGAACGGCTAGTGTTAATCAATCCAGAGCTTTTAGAA AAAAGCGGCGAAACAGGCATTGAAGAAGGTTGCCTGTCGATCCCTGAACAACGTGCTTTA GTGCCGCGCGCAGAGAAAGTTAAAATTCGCGCCCTTGACCGCGACGGTAAACCATTTGAA CTGGAAGCAGACGGTCTGTTAGCCATCTGTATTCAGCATGAGATGGATCACCTGGTCGGC AAACTGTTTATGGATTATCTGTCACCGCTGAAACAACAACGTATTCGTCAGAAAGTTGAA AAACTGGATCGTCTGAAAGCCCGGGCTTAA PF01327 Pep_deformylase function ion binding function cation binding function transition metal ion binding function binding function iron ion binding function catalytic activity function peptide deformylase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides process physiological process process macromolecule biosynthesis process protein biosynthesis process metabolism process macromolecule metabolism "
drug:[Methylseleno]Acetate	" experimental This compound belongs to the polyamines. These are compounds containing more than one amine group. Polyamines Organic Compounds Organonitrogen Compounds Amines Polyamines Selenoethers Enolates Carboxylic Acid Salts organoselenium compound logP -0.19 ALOGPS logS -0.2 ALOGPS Water Solubility 1.07e+02 g/l ALOGPS logP -0.15 ChemAxon IUPAC Name 2-(methylselanyl)acetate ChemAxon Traditional IUPAC Name 2-(methylselanyl)acetate ChemAxon Molecular Weight 152.03 ChemAxon Monoisotopic Weight 152.945476232 ChemAxon SMILES C[Se]CC([O-])=O ChemAxon Molecular Formula C3H5O2Se ChemAxon InChI InChI=1S/C3H6O2Se/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 ChemAxon InChIKey InChIKey=UOULLTHLSZQUIN-UHFFFAOYSA-M ChemAxon Polar Surface Area (PSA) 40.13 ChemAxon Refractivity 41.28 ChemAxon Polarizability 8.99 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 3.11 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 1952 PubChem Substance 46506334 PDB MSF BE0001301 Monomeric sarcosine oxidase Bacillus sp. (strain B-0618) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Monomeric sarcosine oxidase Amino acid transport and metabolism Catalyzes the oxidative demethylation of sarcosine. Can also oxidize other secondary amino acids such as N-methyl-L- alanine soxA Cytoplasm None 5.28 43182.0 Bacillus sp. (strain B-0618) GenBank Gene Database D16521 GenBank Protein Database 984788 UniProtKB P40859 UniProt Accession MSOX_BACB0 EC 1.5.3.1 MSOX >Monomeric sarcosine oxidase MSTHFDVIVVGAGSMGMAAGYQLAKQGVKTLLVDAFDPPHTNGSHHGDTRIIRHAYGEGR EYVPLALRSQELWYELEKETHHKIFTKTGVLVFGPKGESAFVAETMEAAKEHSLTVDLLE GDEINKRWPGITVPENYNAIFEPNSGVLFSENCIRAYRELAEARGAKVLTHTRVEDFDIS PDSVKIETANGSYTADKLIVSMGAWNSKLLSKLNLDIPLQPYRQVVGFFESDESKYSNDI DFPGFMVEVPNGIYYGFPSFGGCGLKLGYHTFGQKIDPDTINREFGVYPEDESNLRAFLE EYMPGANGELKRGAVCMYTKTLDEHFIIDLHPEHSNVVIAAGFSGHGFKFSSGVGEVLSQ LALTGKTEHDISIFSINRPALKESLQKTTI >1173 bp ATGAGCACACATTTTGATGTCATCGTTGTTGGAGCTGGATCAATGGGAATGGCGGCAGGT TATCAATTAGCAAAGCAAGGAGTCAAAACATTATTAGTGGATGCATTTGATCCGCCGCAT ACAAACGGAAGCCATCACGGTGATACTCGTATCATCCGCCATGCTTACGGTGAGGGAAGA GAATATGTTCCTCTTGCATTAAGATCACAAGAGTTATGGTATGAACTAGAAAAAGAAACA CACCATAAAATATTCACGAAAACGGGCGTACTCGTATTTGGTCCTAAAGGTGAATCGGCT TTCGTTGCAGAAACGATGGAAGCGGCAAAGGAACATTCATTGACTGTTGATTTACTGGAA GGTGATGAAATAAATAAGCGTTGGCCGGGTATAACGGTTCCGGAAAACTACAATGCTATT TTCGAACCGAACTCAGGTGTATTATTCAGTGAAAATTGTATTCGTGCCTACCGCGAGTTA GCTGAAGCGCGAGGTGCTAAAGTTCTAACACATACACGCGTTGAGGACTTTGACATTTCA CCGGACTCAGTCAAAATCGAAACAGCAAATGGATCATACACAGCTGATAAATTAATTGTT AGCATGGGAGCTTGGAATAGCAAACTACTTTCAAAACTAAATCTTGACATCCCATTACAG CCATATCGTCAAGTGGTAGGTTTCTTTGAATCCGATGAATCAAAGTATAGCAATGATATT GATTTCCCAGGATTCATGGTTGAAGTGCCAAATGGTATTTATTACGGATTCCCAAGCTTC GGCGGCTGTGGATTGAAACTAGGATATCATACGTTCGGGCAGAAAATTGACCCTGATACA ATTAATCGCGAATTTGGCGTTTATCCAGAAGATGAAAGTAATCTTCGCGCTTTCTTGGAA GAATATATGCCAGGAGCAAATGGAGAGTTAAAAAGAGGGGCAGTCTGCATGTACACGAAA ACATTAGATGAACATTTCATTATAGACTTACATCCTGAACATTCCAACGTAGTCATCGCT GCCGGCTTCTCTGGCCATGGATTTAAGTTTTCCAGTGGAGTTGGTGAAGTGCTAAGTCAA TTAGCTTTAACTGGTAAAACAGAGCACGATATTTCAATCTTCTCCATTAACCGTCCTGCT TTGAAAGAATCGTTACAAAAAACAACTATCTAA PF01266 DAO function oxidoreductase activity function oxidoreductase activity, acting on the CH-NH group of donors function oxidoreductase activity, acting on the CH-NH group of donors, oxygen as acceptor function sarcosine oxidase activity function catalytic activity process tetrahydrofolate metabolism process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process aromatic compound metabolism process folic acid and derivative metabolism process physiological process "
drug:[Methyltelluro]Acetate	" experimental This compound belongs to the organic oxoanionic compounds. These are organic compounds containing an oxoanion. Organic Oxoanionic Compounds Organic Compounds Organooxygen Compounds Organic Oxoanionic Compounds Polyamines Enolates Ethers Carboxylic Acid Salts Organic Metalloid Compounds Organotellurium Compounds logP -0.3 ALOGPS logS -0.28 ALOGPS Water Solubility 1.16e+02 g/l ALOGPS logP -0.29 ChemAxon IUPAC Name 2-(methyltellanyl)acetate ChemAxon Traditional IUPAC Name 2-(methyltellanyl)acetate ChemAxon Molecular Weight 200.7 ChemAxon Monoisotopic Weight 202.935177157 ChemAxon SMILES C[Te]CC([O-])=O ChemAxon Molecular Formula C3H5O2Te ChemAxon InChI InChI=1S/C3H6O2Te/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 ChemAxon InChIKey InChIKey=OKJWQADPGUWQAJ-UHFFFAOYSA-M ChemAxon Polar Surface Area (PSA) 40.13 ChemAxon Refractivity 28.17 ChemAxon Polarizability 9.16 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 3.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 1954 PubChem Substance 46507489 ChemSpider 1878 PDB MTD BE0001301 Monomeric sarcosine oxidase Bacillus sp. (strain B-0618) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Monomeric sarcosine oxidase Amino acid transport and metabolism Catalyzes the oxidative demethylation of sarcosine. Can also oxidize other secondary amino acids such as N-methyl-L- alanine soxA Cytoplasm None 5.28 43182.0 Bacillus sp. (strain B-0618) GenBank Gene Database D16521 GenBank Protein Database 984788 UniProtKB P40859 UniProt Accession MSOX_BACB0 EC 1.5.3.1 MSOX >Monomeric sarcosine oxidase MSTHFDVIVVGAGSMGMAAGYQLAKQGVKTLLVDAFDPPHTNGSHHGDTRIIRHAYGEGR EYVPLALRSQELWYELEKETHHKIFTKTGVLVFGPKGESAFVAETMEAAKEHSLTVDLLE GDEINKRWPGITVPENYNAIFEPNSGVLFSENCIRAYRELAEARGAKVLTHTRVEDFDIS PDSVKIETANGSYTADKLIVSMGAWNSKLLSKLNLDIPLQPYRQVVGFFESDESKYSNDI DFPGFMVEVPNGIYYGFPSFGGCGLKLGYHTFGQKIDPDTINREFGVYPEDESNLRAFLE EYMPGANGELKRGAVCMYTKTLDEHFIIDLHPEHSNVVIAAGFSGHGFKFSSGVGEVLSQ LALTGKTEHDISIFSINRPALKESLQKTTI >1173 bp ATGAGCACACATTTTGATGTCATCGTTGTTGGAGCTGGATCAATGGGAATGGCGGCAGGT TATCAATTAGCAAAGCAAGGAGTCAAAACATTATTAGTGGATGCATTTGATCCGCCGCAT ACAAACGGAAGCCATCACGGTGATACTCGTATCATCCGCCATGCTTACGGTGAGGGAAGA GAATATGTTCCTCTTGCATTAAGATCACAAGAGTTATGGTATGAACTAGAAAAAGAAACA CACCATAAAATATTCACGAAAACGGGCGTACTCGTATTTGGTCCTAAAGGTGAATCGGCT TTCGTTGCAGAAACGATGGAAGCGGCAAAGGAACATTCATTGACTGTTGATTTACTGGAA GGTGATGAAATAAATAAGCGTTGGCCGGGTATAACGGTTCCGGAAAACTACAATGCTATT TTCGAACCGAACTCAGGTGTATTATTCAGTGAAAATTGTATTCGTGCCTACCGCGAGTTA GCTGAAGCGCGAGGTGCTAAAGTTCTAACACATACACGCGTTGAGGACTTTGACATTTCA CCGGACTCAGTCAAAATCGAAACAGCAAATGGATCATACACAGCTGATAAATTAATTGTT AGCATGGGAGCTTGGAATAGCAAACTACTTTCAAAACTAAATCTTGACATCCCATTACAG CCATATCGTCAAGTGGTAGGTTTCTTTGAATCCGATGAATCAAAGTATAGCAATGATATT GATTTCCCAGGATTCATGGTTGAAGTGCCAAATGGTATTTATTACGGATTCCCAAGCTTC GGCGGCTGTGGATTGAAACTAGGATATCATACGTTCGGGCAGAAAATTGACCCTGATACA ATTAATCGCGAATTTGGCGTTTATCCAGAAGATGAAAGTAATCTTCGCGCTTTCTTGGAA GAATATATGCCAGGAGCAAATGGAGAGTTAAAAAGAGGGGCAGTCTGCATGTACACGAAA ACATTAGATGAACATTTCATTATAGACTTACATCCTGAACATTCCAACGTAGTCATCGCT GCCGGCTTCTCTGGCCATGGATTTAAGTTTTCCAGTGGAGTTGGTGAAGTGCTAAGTCAA TTAGCTTTAACTGGTAAAACAGAGCACGATATTTCAATCTTCTCCATTAACCGTCCTGCT TTGAAAGAATCGTTACAAAAAACAACTATCTAA PF01266 DAO function oxidoreductase activity, acting on the CH-NH group of donors function oxidoreductase activity, acting on the CH-NH group of donors, oxygen as acceptor function sarcosine oxidase activity function catalytic activity function oxidoreductase activity process electron transport process aromatic compound metabolism process folic acid and derivative metabolism process physiological process process tetrahydrofolate metabolism process metabolism process cellular metabolism process generation of precursor metabolites and energy "
drug:[Methylthio]Acetate	" experimental This compound belongs to the thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. Thia Fatty Acids Organic Compounds Lipids Fatty Acids and Conjugates Thia Fatty Acids Straight Chain Fatty Acids Polyamines Thioethers Enolates Carboxylic Acid Salts enolate thioether polyamine carboxylic acid salt carboxylic acid derivative logP 0 ALOGPS logS -0.26 ALOGPS Water Solubility 6.79e+01 g/l ALOGPS logP 0.39 ChemAxon IUPAC Name 2-(methylsulfanyl)acetate ChemAxon Traditional IUPAC Name (methylthio)acetate ChemAxon Molecular Weight 105.136 ChemAxon Monoisotopic Weight 105.001025094 ChemAxon SMILES CSCC([O-])=O ChemAxon Molecular Formula C3H5O2S ChemAxon InChI InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 ChemAxon InChIKey InChIKey=HGTBAIVLETUVCG-UHFFFAOYSA-M ChemAxon Polar Surface Area (PSA) 40.13 ChemAxon Refractivity 35.96 ChemAxon Polarizability 9.75 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 4.36 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 18071 PubChem Compound 5179950 PubChem Substance 46508551 PDB MTG BE0001301 Monomeric sarcosine oxidase Bacillus sp. (strain B-0618) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Monomeric sarcosine oxidase Amino acid transport and metabolism Catalyzes the oxidative demethylation of sarcosine. Can also oxidize other secondary amino acids such as N-methyl-L- alanine soxA Cytoplasm None 5.28 43182.0 Bacillus sp. (strain B-0618) GenBank Gene Database D16521 GenBank Protein Database 984788 UniProtKB P40859 UniProt Accession MSOX_BACB0 EC 1.5.3.1 MSOX >Monomeric sarcosine oxidase MSTHFDVIVVGAGSMGMAAGYQLAKQGVKTLLVDAFDPPHTNGSHHGDTRIIRHAYGEGR EYVPLALRSQELWYELEKETHHKIFTKTGVLVFGPKGESAFVAETMEAAKEHSLTVDLLE GDEINKRWPGITVPENYNAIFEPNSGVLFSENCIRAYRELAEARGAKVLTHTRVEDFDIS PDSVKIETANGSYTADKLIVSMGAWNSKLLSKLNLDIPLQPYRQVVGFFESDESKYSNDI DFPGFMVEVPNGIYYGFPSFGGCGLKLGYHTFGQKIDPDTINREFGVYPEDESNLRAFLE EYMPGANGELKRGAVCMYTKTLDEHFIIDLHPEHSNVVIAAGFSGHGFKFSSGVGEVLSQ LALTGKTEHDISIFSINRPALKESLQKTTI >1173 bp ATGAGCACACATTTTGATGTCATCGTTGTTGGAGCTGGATCAATGGGAATGGCGGCAGGT TATCAATTAGCAAAGCAAGGAGTCAAAACATTATTAGTGGATGCATTTGATCCGCCGCAT ACAAACGGAAGCCATCACGGTGATACTCGTATCATCCGCCATGCTTACGGTGAGGGAAGA GAATATGTTCCTCTTGCATTAAGATCACAAGAGTTATGGTATGAACTAGAAAAAGAAACA CACCATAAAATATTCACGAAAACGGGCGTACTCGTATTTGGTCCTAAAGGTGAATCGGCT TTCGTTGCAGAAACGATGGAAGCGGCAAAGGAACATTCATTGACTGTTGATTTACTGGAA GGTGATGAAATAAATAAGCGTTGGCCGGGTATAACGGTTCCGGAAAACTACAATGCTATT TTCGAACCGAACTCAGGTGTATTATTCAGTGAAAATTGTATTCGTGCCTACCGCGAGTTA GCTGAAGCGCGAGGTGCTAAAGTTCTAACACATACACGCGTTGAGGACTTTGACATTTCA CCGGACTCAGTCAAAATCGAAACAGCAAATGGATCATACACAGCTGATAAATTAATTGTT AGCATGGGAGCTTGGAATAGCAAACTACTTTCAAAACTAAATCTTGACATCCCATTACAG CCATATCGTCAAGTGGTAGGTTTCTTTGAATCCGATGAATCAAAGTATAGCAATGATATT GATTTCCCAGGATTCATGGTTGAAGTGCCAAATGGTATTTATTACGGATTCCCAAGCTTC GGCGGCTGTGGATTGAAACTAGGATATCATACGTTCGGGCAGAAAATTGACCCTGATACA ATTAATCGCGAATTTGGCGTTTATCCAGAAGATGAAAGTAATCTTCGCGCTTTCTTGGAA GAATATATGCCAGGAGCAAATGGAGAGTTAAAAAGAGGGGCAGTCTGCATGTACACGAAA ACATTAGATGAACATTTCATTATAGACTTACATCCTGAACATTCCAACGTAGTCATCGCT GCCGGCTTCTCTGGCCATGGATTTAAGTTTTCCAGTGGAGTTGGTGAAGTGCTAAGTCAA TTAGCTTTAACTGGTAAAACAGAGCACGATATTTCAATCTTCTCCATTAACCGTCCTGCT TTGAAAGAATCGTTACAAAAAACAACTATCTAA PF01266 DAO function oxidoreductase activity function oxidoreductase activity, acting on the CH-NH group of donors function oxidoreductase activity, acting on the CH-NH group of donors, oxygen as acceptor function sarcosine oxidase activity function catalytic activity process tetrahydrofolate metabolism process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process aromatic compound metabolism process folic acid and derivative metabolism process physiological process "
drug:[N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE	" experimental This compound belongs to the dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Dibenzazepines Organic Compounds Heterocyclic Compounds Benzazepines Dibenzazepines Pteridines and Derivatives Azepines Aminopyrimidines and Derivatives Primary Aromatic Amines Benzene and Substituted Derivatives Pyrazines Tertiary Amines Polyamines pteridine azepine aminopyrimidine benzene pyrazine primary aromatic amine pyrimidine tertiary amine polyamine amine primary amine organonitrogen compound logP 3.17 ALOGPS logS -3.8 ALOGPS Water Solubility 5.79e-02 g/l ALOGPS logP 3.15 ChemAxon IUPAC Name 6-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylmethyl}pteridine-2,4-diamine ChemAxon Traditional IUPAC Name 6-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylmethyl}pteridine-2,4-diamine ChemAxon Molecular Weight 367.4066 ChemAxon Monoisotopic Weight 367.154543579 ChemAxon SMILES NC1=NC2=C(N=C(CN3C4=CC=CC=C4C=CC4=CC=CC=C34)C=N2)C(N)=N1 ChemAxon Molecular Formula C21H17N7 ChemAxon InChI InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27) ChemAxon InChIKey InChIKey=NXCCIJQEAKMFGW-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 106.84 ChemAxon Refractivity 112.22 ChemAxon Polarizability 38.49 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 15.87 ChemAxon pKa (strongest basic) 3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 446744 PubChem Substance 99444877 ChemSpider 394026 PDB PMD BE0000330 Dihydrofolate reductase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dihydrofolate reductase Coenzyme transport and metabolism DHFR 5q11.2-q13.2 None 7.6 21322.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2861 GenAtlas DHFR GeneCards DHFR GenBank Gene Database J00140 GenBank Protein Database 182724 UniProtKB P00374 UniProt Accession DYR_HUMAN EC 1.5.1.3 >Dihydrofolate reductase VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSI PEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSV YKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFE VYEKND >564 bp ATGGTTGGTTCGCTAAACTGCATCGTCGCTGTGTCCCAGAACATGGGCATCGGCAAGAAC GGGGACCTGCCCTGGCCACCGCTCAGGAATGAATTCAGATATTTCCAGAGAATGACCACA ACCTCTTCAGTAGAAGGTAAACAGAATCTGGTGATTATGGGTAAGAAGACCTGGTTCTCC ATTCCTGAGAAGAATCGACCTTTAAAGGGTAGAATTAATTTAGTTCTCAGCAGAGAACTC AAGGAACCTCCACAAGGAGCTCATTTTCTTTCCAGAAGTCTAGATGATGCCTTAAAACTT ACTGAACAACCAGAATTAGCAAATAAAGTAGACATGGTCTGGATAGTTGGTGGCAGTTCT GTTTATAAGGAAGCCATGAATCACCCAGGCCATCTTAAACTATTTGTGACAAGGATCATG CAAGACTTTGAAAGTGACACGTTTTTTCCAGAAATTGATTTGGAGAAATATAAACTTCTG CCAGAATACCCAGGTGTTCTCTCTGATGTCCAGGAGGAGAAAGGCATTAAGTACAAATTT GAAGTATATGAGAAGAATGATTAA PF00186 DHFR_1 function dihydrofolate reductase activity function cofactor binding function coenzyme binding function NADP binding function binding function catalytic activity function oxidoreductase activity, acting on the CH-NH group of donors function oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor function oxidoreductase activity process glycine biosynthesis process serine family amino acid metabolism process physiological process process glycine metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process metabolism process nucleotide metabolism process cellular metabolism process amino acid metabolism process amino acid and derivative metabolism process nucleotide biosynthesis "
drug:[N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACETIC ACID	" experimental This compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Benzene and Substituted Derivatives Tertiary Carboxylic Acid Amides Secondary Alcohols Tertiary Amines Carboxylic Acid Hydrazides Enolates Carboxylic Acids Polyamines Hydrazines and Derivatives Aldehydes benzene tertiary carboxylic acid amide carboxylic acid hydrazide tertiary amine carboxamide group secondary alcohol polyamine enolate carboxylic acid organonitrogen compound hydrazine derivative amine alcohol aldehyde logP 1.35 ALOGPS logS -4.1 ALOGPS Water Solubility 2.91e-02 g/l ALOGPS logP 0.055 ChemAxon IUPAC Name 2-[(3S)-N-amino-3-(dibenzylcarbamoyl)-3-hydroxypropanamido]acetic acid ChemAxon Traditional IUPAC Name [(3S)-N-amino-3-(dibenzylcarbamoyl)-3-hydroxypropanamido]acetic acid ChemAxon Molecular Weight 385.4137 ChemAxon Monoisotopic Weight 385.163770861 ChemAxon SMILES [H][C@](O)(CC(=O)N(N)CC(O)=O)C(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1 ChemAxon Molecular Formula C20H23N3O5 ChemAxon InChI InChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1 ChemAxon InChIKey InChIKey=JGMMFVVACJREFE-KRWDZBQOSA-N ChemAxon Polar Surface Area (PSA) 124.17 ChemAxon Refractivity 103 ChemAxon Polarizability 38.2 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.75 ChemAxon pKa (strongest basic) 3 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937133 PubChem Substance 99444700 PDB MY1 BE0001162 Caspase-3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Caspase-3 Involved in caspase activity Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' bond. Cleaves and activates sterol regulatory element binding proteins (SREBPs) between the basic helix-loop- helix leucine zipper domain and the membrane attachment domain. Cleaves and activates caspase-6, -7 and -9. Involved in the cleavage of huntingtin CASP3 4q34 Cytoplasm None 6.51 31608.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1504 GenAtlas CASP3 GeneCards CASP3 GenBank Gene Database U13737 GenBank Protein Database 561666 UniProtKB P42574 UniProt Accession CASP3_HUMAN Apopain CASP-3 Caspase-3 precursor CPP-32 Cysteine protease CPP32 EC 3.4.22.56 SCA-1 SREBP cleavage activity 1 Yama protein >Caspase-3 precursor MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTG MTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLS HGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDD DMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVN RKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH >834 bp ATGGAGAACACTGAAAACTCAGTGGATTCAAAATCCATTAAAAATTTGGAACCAAAGATC ATACATGGAAGCGAATCAATGGACTCTGGAATATCCCTGGACAACAGTTATAAAATGGAT TATCCTGAGATGGGTTTATGTATAATAATTAATAATAAGAATTTTCATAAAAGCACTGGA ATGACATCTCGGTCTGGTACAGATGTCGATGCAGCAAACCTCAGGGAAACATTCAGAAAC TTGAAATATGAAGTCAGGAATAAAAATGATCTTACACGTGAAGAAATTGTGGAATTGATG CGTGATGTTTCTAAAGAAGATCACAGCAAAAGGAGCAGTTTTGTTTGTGTGCTTCTGAGC CATGGTGAAGAAGGAATAATTTTTGGAACAAATGGACCTGTTGACCTGAAAAAAATAACA AACTTTTTCAGAGGGGATCGTTGTAGAAGTCTAACTGGAAAACCCAAACTTTTCATTATT CAGGCCTGCCGTGGTACAGAACTGGACTGTGGCATTGAGACAGACAGTGGTGTTGATGAT GACATGGCGTGTCATAAAATACCAGTGGATGCCGACTTCTTGTATGCATACTCCACAGCA CCTGGTTATTATTCTTGGCGAAATTCAAAGGATGGCTCCTGGTTCATCCAGTCGCTTTGT GCCATGCTGAAACAGTATGCCGACAAGCTTGAATTTATGCACATTCTTACCCGGGTTAAC CGAAAGGTGGCAACAGAATTTGAGTCCTTTTCCTTTGACGCTACTTTTCATGCAAAGAAA CAGATTCCATGTATTGTTTCCATGCTCACAAAAGAACTCTATTTTTATCACTAA PF00656 Peptidase_C14 function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function caspase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:[N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PHOSPHONATE	" experimental This compound belongs to the benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyloxycarbonyls Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzyloxycarbonyls Benzylethers Organic Phosphonic Acids Carbamic Acids and Derivatives Ethers Carboxamidines Polyamines phosphonic acid phosphonic acid derivative carbamic acid derivative amidine polyamine ether carboxylic acid amidine amine organonitrogen compound logP 0.02 ALOGPS logS -4.1 ALOGPS Water Solubility 2.62e-02 g/l ALOGPS logP 0.9 ChemAxon IUPAC Name [(R)-{[(benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methyl]phosphonic acid ChemAxon Traditional IUPAC Name (R)-{[(benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methylphosphonic acid ChemAxon Molecular Weight 363.305 ChemAxon Monoisotopic Weight 363.098407213 ChemAxon SMILES [H][C@](NC(=O)OCC1=CC=CC=C1)(C1=CC=C(C=C1)C(N)=N)P(O)(O)=O ChemAxon Molecular Formula C16H18N3O5P ChemAxon InChI InChI=1S/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/t15-/m1/s1 ChemAxon InChIKey InChIKey=FSNDLCSOLUMYRH-OAHLLOKOSA-N ChemAxon Polar Surface Area (PSA) 145.73 ChemAxon Refractivity 102.3 ChemAxon Polarizability 35.3 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.41 ChemAxon pKa (strongest basic) 11.48 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 394295 PDB ZAP BE0001739 Trypsin-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function hydrolase activity process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism process protein metabolism "
drug:[PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Phenylpropylamines Amphetamines and Derivatives Pyrrolidinecarboxamides Aminopyridines and Derivatives Tertiary Carboxylic Acid Amides Secondary Carboxylic Acid Amides Tertiary Amines Carboxylic Acids Enolates Polyamines Secondary Amines Monoalkylamines alpha-amino acid amide alpha-amino acid or derivative amphetamine or derivative phenylpropylamine pyrrolidine carboxylic acid or derivative pyrrolidine-2-carboxamide aminopyridine pyridine benzene pyrrolidine tertiary carboxylic acid amide carboxamide group secondary carboxylic acid amide tertiary amine polyamine secondary amine enolate carboxylic acid amine primary aliphatic amine primary amine organonitrogen compound logP 0.99 ALOGPS logS -3.4 ALOGPS Water Solubility 1.72e-01 g/l ALOGPS logP 0.29 ChemAxon IUPAC Name (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-{2-[(pyridin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide ChemAxon Molecular Weight 381.4714 ChemAxon Monoisotopic Weight 381.216475133 ChemAxon SMILES [H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCCNC1=CC=NC=C1 ChemAxon Molecular Formula C21H27N5O2 ChemAxon InChI InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1 ChemAxon InChIKey InChIKey=GEIDRYBJURDUSW-MOPGFXCFSA-N ChemAxon Polar Surface Area (PSA) 100.35 ChemAxon Refractivity 108.95 ChemAxon Polarizability 40.54 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 15.29 ChemAxon pKa (strongest basic) 8.86 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 23586040 PubChem Substance 99444893 PDB PPX BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "
drug:[Pterin-6-Yl Methanyl]-Phosphonophosphate	" experimental This compound belongs to the pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moeity, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. Pterins and Derivatives Organic Compounds Heterocyclic Compounds Pteridines and Derivatives Pterins and Derivatives Organic Pyrophosphates Pyrimidones Primary Aromatic Amines Pyrazines Organophosphate Esters Organic Phosphoric Acids Polyamines organic pyrophosphate pyrimidone organic phosphate phosphoric acid ester primary aromatic amine pyrazine pyrimidine polyamine amine primary amine organonitrogen compound logP -1.1 ALOGPS logS -1.8 ALOGPS Water Solubility 5.52e+00 g/l ALOGPS logP -2.4 ChemAxon IUPAC Name ({[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methoxy](hydroxy)phosphoryl}oxy)phosphonic acid ChemAxon Traditional IUPAC Name [(2-amino-4-oxo-3H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxyphosphonic acid ChemAxon Molecular Weight 353.1226 ChemAxon Monoisotopic Weight 352.992635313 ChemAxon SMILES NC1=NC2=NC=C(CO[P@](O)(=O)OP(O)(O)=O)N=C2C(=O)N1 ChemAxon Molecular Formula C7H9N5O8P2 ChemAxon InChI InChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13) ChemAxon InChIKey InChIKey=AMDUVUKDRBIVAH-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 206.55 ChemAxon Refractivity 69.86 ChemAxon Polarizability 26.76 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.81 ChemAxon pKa (strongest basic) 0.77 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 151434 PubChem Substance 46507826 PDB HH2 BE0003133 Dihydropteroate synthase Bacillus anthracis unknown Dihydropteroate synthase Involved in dihydropteroate synthase activity folP None 5.0 30976.0 Bacillus anthracis GenBank Gene Database AE016879 UniProtKB Q81VW8 UniProt Accession Q81VW8_BACAN EC 2.5.1.15 >Dihydropteroate synthase MCSLKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGA HIIDIGGESTRPGFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAH IINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVR DENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEG TGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGKGVK >843 bp ATGTGTAGTTTGAAGTGGGATTATGATTTGCGCTGCGGCGAATATACATTGAACTTAAAT GAAAAAACATTAATTATGGGGATTTTAAATGTAACACCAGATTCGTTTTCTGATGGTGGG AGTTATAATGAGGTAGATGCTGCAGTGCGCCATGCGAAAGAAATGCGAGATGAAGGTGCT CATATTATTGATATTGGTGGCGAATCTACTCGTCCGGGTTTTGCTAAAGTATCGGTGGAA GAAGAAATAAAACGAGTTGTTCCGATGATTCAGGCTGTTTCAAAAGAGGTAAAATTGCCT ATTTCTATCGACACGTATAAAGCTGAAGTTGCAAAACAAGCAATTGAAGCTGGTGCTCAT ATTATTAATGATATTTGGGGAGCGAAGGCAGAACCAAAAATCGCTGAAGTTGCAGCTCAT TACGATGTACCTATTATCTTAATGCACAATCGCGATAACATGAATTATCGCAATTTAATG GCTGATATGATTGCTGACTTATATGACAGTATTAAAATTGCTAAAGATGCTGGTGTGCGA GATGAGAATATCATTTTAGACCCGGGTATCGGTTTTGCTAAAACACCTGAACAAAATTTA GAAGCGATGCGTAATTTAGAACAGTTAAACGTACTAGGTTATCCAGTTCTCTTAGGTACT TCAAGAAAGTCCTTTATTGGGCATGTGCTAGATTTACCGGTAGAAGAACGTCTTGAGGGA ACGGGAGCTACCGTTTGTCTTGGTATTGAAAAGGGTTGTGAGTTTGTTCGCGTTCATGAT GTGAAGGAAATGTCGCGTATGGCTAAGATGATGGATGCGATGATTGGTAAGGGGGTAAAG TAA PF00809 Pterin_bind function catalytic activity function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function dihydropteroate synthase activity process metabolism process cellular metabolism process aromatic compound metabolism process folic acid and derivative metabolism process folic acid and derivative biosynthesis process physiological process BE0001450 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase Coenzyme transport and metabolism ATP + 2-amino-4-hydroxy-6-hydroxymethyl-7,8- dihydropteridine = AMP + (2-amino-4-hydroxy-7,8-dihydropteridin-6- yl)methyl diphosphate folK None 5.23 18079.0 Escherichia coli (strain K12) GenBank Gene Database L06495 GenBank Protein Database 146013 UniProtKB P26281 UniProt Accession HPPK_ECOLI 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase EC 2.7.6.3 HPPK PPPK >2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase MTVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVA LETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMK NRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW >480 bp ATGACAGTGGCGTATATTGCCATAGGCAGCAATCTGGCCTCTCCGCTGGAGCAGGTCAAT GCTGCCCTGAAAGCATTAGGCGATATCCCTGAAAGCCACATTCTTACCGTTTCTTCGTTT TACCGCACCCCACCGCTGGGCCCGCAAGATCAACCCGATTACTTAAACGCAGCCGTGGCG CTGGAAACCTCTCTTGCACCTGAAGAGCTACTCAATCACACACAGCGTATTGAATTGCAG CAAGGTCGCGTCCGCAAAGCTGAACGCTGGGGACCACGCACGCTGGATCTCGACATCATG CTGTTTGGTAATGAAGTGATAAATACTGAACGCCTGACCGTTCCGCACTACGATATGAAG AATCGTGGATTTATGCTGTGGCCGCTGTTTGAAATCGCGCCGGAGTTGGTGTTTCCTGAT GGGGAGATGTTGCGTCAAATCTTACATACAAGAGCATTTGACAAATTAAACAAATGGTAA PF01288 HPPK function kinase activity function 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase activity function catalytic activity function transferase activity function transferase activity, transferring phosphorus-containing groups process aromatic compound metabolism process folic acid and derivative metabolism process folic acid and derivative biosynthesis process physiological process process metabolism process cellular metabolism "
drug:[[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate	" experimental This compound belongs to the amino sugars. These are sugars having one alcoholic hydroxy group replaced by an amino group; systematically known as x-amino-x-deoxymonosaccharides. These compounds do not include Glycosylamines. Amino Sugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Amino Sugars Hexoses Phenylcarbamates Oxanes Secondary Carboxylic Acid Amides 1,2-Diols Carbamic Acids and Derivatives Secondary Alcohols Enolates Carboxylic Acids Polyamines Primary Alcohols monosaccharide oxane benzene carbamic acid derivative secondary alcohol 1,2-diol carboxamide group secondary carboxylic acid amide enolate carboxylic acid primary alcohol carboxylic acid derivative polyamine amine alcohol organonitrogen compound logP 0.12 ALOGPS logS -2.6 ALOGPS Water Solubility 1.04e+00 g/l ALOGPS logP 0.14 ChemAxon IUPAC Name [(2Z,3R,4R,5S,6R)-3-butanamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino N-phenylcarbamate ChemAxon Traditional IUPAC Name [(2Z,3R,4R,5S,6R)-3-butanamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino N-phenylcarbamate ChemAxon Molecular Weight 381.3804 ChemAxon Monoisotopic Weight 381.153600105 ChemAxon SMILES [H][C@]1(CO)O\C(=N/OC(=O)NC2=CC=CC=C2)[C@]([H])(NC(=O)CCC)[C@@]([H])(O)[C@]1([H])O ChemAxon Molecular Formula C17H23N3O7 ChemAxon InChI InChI=1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/b20-16-/t11-,13-,14-,15-/m1/s1 ChemAxon InChIKey InChIKey=ITVRELFVFCOUMV-ZVZWZHPPSA-N ChemAxon Polar Surface Area (PSA) 149.71 ChemAxon Refractivity 93.48 ChemAxon Polarizability 38.56 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 11.77 ChemAxon pKa (strongest basic) -0.64 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11509180 PubChem Substance 99443903 ChemSpider 9683976 PDB NP6 BE0003869 Beta-hexosaminidase Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-hexosaminidase Carbohydrate transport and metabolism Cleaves GlcNAc linked beta-1,4 to MurNAc tripeptides (By similarity) nagZ Cytoplasm (By similarity) None 5.24 36465.4 Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) GeneCards nagZ GenBank Gene Database AE003852 GenBank Protein Database 9654392 UniProtKB Q9KU37 UniProt Accession NAGZ_VIBCH Beta-N-acetylhexosaminidase N-acetyl-beta-glucosaminidase >Beta-hexosaminidase MGPLWLDVAGYELSAEDREILQHPTVGGVILFGRNYHDNQQLLALNKAIRQAAKRPILIG VDQEGGRVQRFREGFSRIPPAQYYARAENGVELAEQGGWLMAAELIAHDVDLSFAPVLDM GFACKAIGNRAFGEDVQTVLKHSSAFLRGMKAVGMATTGKHFPGHGAVIADSHLETPYDE RETIAQDMAIFRAQIEAGVLDAMMPAHVVYPHYDAQPASGSSYWLKQVLREELGFKGIVF SDDLSMEGAAVMGGPVERSHQALVAGCDMILICNKREAAVEVLDNLPIMEVPQAEALLKK QQFSYSELKRLERWQQASANMQRLIEQFSE >129 bp TTGAGATATGTGGATCTTTATGTGGGTAGCACGGGCAAAATGTGTGAGGATCTTAGTTAT CGGTCGAAAAATAATGTGAATAACTTAGATCTTATTCACTGGATCGACGATCCAGCGCTG GCGATCTGA PF00933 Glyco_hydro_3 function catalytic activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0004258 O-GlcNAcase BT_4395 Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC 10582 / E50 / VPI-5482) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown O-GlcNAcase BT_4395 Involved in beta-N-acetylhexosaminidase activity Biological function unknown. Capable of hydrolyzing the glycosidic link of O-GlcNAcylated proteins BT_4395 None 7.0 84484.6 Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC 10582 / E50 / VPI-5482) GenBank Gene Database AE015928 GenBank Protein Database 29337303 UniProtKB Q89ZI2 UniProt Accession OGA_BACTN Beta-hexosaminidase Beta-N-acetylhexosaminidase GH84 Hexosaminidase B N-acetyl-beta-glucosaminidase >O-GlcNAcase BT_4395 MKNNKIYLLGACLLCAVTTFAQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVK VLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERG TYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMN TYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDR DLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCP TEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWN FPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDT WQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKN YDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGR NESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQK FNAHLDATTDYMPHKMISNVEQIKNLPLQVKANRVLISPANEVVKWAAGNSVEIELDAIY PGENIQINFGKDAPCTWGRLEISTDGKEWKTVDLKQKESRLSAGLQKAPVKFVRFTNVSD EEQQVYLRQFVLTIEKK >618 bp TTGGTATCTACCAGTACGCACGACGATGCTTTTGACTTCGACTTTGGTTACACTGGTAAG CTTCAGTTCTTGGTAGCCACTGTAGATGCAAATAGTACCTATTACACTAAAGACCCGAAT GGTATTGAATGTGATAACGACGGAAGCAGTTCATCTTTAACTCCGTTCACTCACCCGACA ATCAGTAACTTAACAATCGTTGGAACCGTTAATGGTAAGGTTGCACAATCTGCAATGGGT GATGGTAAATCCATGAAATCTTGTGCCAACTTCCGTAGAAACTGCCAATTTACTTTGGTG AACAGTATTCTTTACGGATATCCTACCGGTATCTTGTGTGAAACCACTAACAGCTATGTT TTCAAAAACAATGTTGTAAATGGTGTTAGTACTACATTTTCAGGTATCACAGCTGACGCG ACTAATACTGCTGCTGCAAGTGCTGAGGCTATTGGGCTGACTTCTCCGTGGGGTGGATAT ACAGGTTTGATGCCTAATGCATCTCCAGCCAATGCAGGTGCAGATTTTAGTGAATTGGAT AGTTGGTTTACGACTACTTCTTACAGAGGTGCTGTTGGTGGACGTTCAAACTGGTTAACT CAAGCGTGGGTAAAATAA PF07555 Hyaluronidase_2 "
drug:[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate	" experimental This compound belongs to the amino sugars. These are sugars having one alcoholic hydroxy group replaced by an amino group; systematically known as x-amino-x-deoxymonosaccharides. These compounds do not include Glycosylamines. Amino Sugars Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Amino Sugars Hexoses Phenylcarbamates Oxanes Secondary Carboxylic Acid Amides 1,2-Diols Carbamic Acids and Derivatives Secondary Alcohols Enolates Carboxylic Acids Polyamines Primary Alcohols monosaccharide oxane benzene carbamic acid derivative secondary alcohol 1,2-diol carboxamide group secondary carboxylic acid amide enolate carboxylic acid primary alcohol carboxylic acid derivative polyamine amine alcohol organonitrogen compound logP 0.46 ALOGPS logS -2.6 ALOGPS Water Solubility 8.83e-01 g/l ALOGPS logP 0.58 ChemAxon IUPAC Name [(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentanamidooxan-2-ylidene]amino N-phenylcarbamate ChemAxon Traditional IUPAC Name [(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentanamidooxan-2-ylidene]amino N-phenylcarbamate ChemAxon Molecular Weight 395.407 ChemAxon Monoisotopic Weight 395.169250169 ChemAxon SMILES [H][C@]1(CO)O\C(=N/OC(=O)NC2=CC=CC=C2)[C@]([H])(NC(=O)CCCC)[C@@]([H])(O)[C@]1([H])O ChemAxon Molecular Formula C18H25N3O7 ChemAxon InChI InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1 ChemAxon InChIKey InChIKey=NUNQIQQEEPOGDJ-JDOAOKHLSA-N ChemAxon Polar Surface Area (PSA) 149.71 ChemAxon Refractivity 98.08 ChemAxon Polarizability 40.8 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 11.81 ChemAxon pKa (strongest basic) -0.41 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 9756768 PDB VPU BE0003869 Beta-hexosaminidase Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-hexosaminidase Carbohydrate transport and metabolism Cleaves GlcNAc linked beta-1,4 to MurNAc tripeptides (By similarity) nagZ Cytoplasm (By similarity) None 5.24 36465.4 Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) GeneCards nagZ GenBank Gene Database AE003852 GenBank Protein Database 9654392 UniProtKB Q9KU37 UniProt Accession NAGZ_VIBCH Beta-N-acetylhexosaminidase N-acetyl-beta-glucosaminidase >Beta-hexosaminidase MGPLWLDVAGYELSAEDREILQHPTVGGVILFGRNYHDNQQLLALNKAIRQAAKRPILIG VDQEGGRVQRFREGFSRIPPAQYYARAENGVELAEQGGWLMAAELIAHDVDLSFAPVLDM GFACKAIGNRAFGEDVQTVLKHSSAFLRGMKAVGMATTGKHFPGHGAVIADSHLETPYDE RETIAQDMAIFRAQIEAGVLDAMMPAHVVYPHYDAQPASGSSYWLKQVLREELGFKGIVF SDDLSMEGAAVMGGPVERSHQALVAGCDMILICNKREAAVEVLDNLPIMEVPQAEALLKK QQFSYSELKRLERWQQASANMQRLIEQFSE >129 bp TTGAGATATGTGGATCTTTATGTGGGTAGCACGGGCAAAATGTGTGAGGATCTTAGTTAT CGGTCGAAAAATAATGTGAATAACTTAGATCTTATTCACTGGATCGACGATCCAGCGCTG GCGATCTGA PF00933 Glyco_hydro_3 function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism "
drug:[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Esters N-acyl-alpha Amino Acids and Derivatives Alpha Amino Acid Amides N-acyl Amines Secondary Carboxylic Acid Amides Hydroxamic Acids Carboxylic Acid Esters Carboxylic Acids Enolates Polyamines Ethers n-acyl-alpha amino acid or derivative alpha-amino acid ester n-acyl-amine alpha-amino acid amide alpha-amino acid or derivative carboxamide group secondary carboxylic acid amide carboxylic acid ester hydroxamic acid polyamine carboxylic acid ether enolate amine organonitrogen compound logP 1.14 ALOGPS logS -3.1 ALOGPS Water Solubility 3.02e-01 g/l ALOGPS logP 1.19 ChemAxon IUPAC Name ethyl (2S)-2-[(2S)-2-[(2R)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)propanamido]-4-methylpentanamido]propanoate ChemAxon Traditional IUPAC Name ethyl (2S)-2-[(2S)-2-[(2R)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)propanamido]-4-methylpentanamido]propanoate ChemAxon Molecular Weight 401.4977 ChemAxon Monoisotopic Weight 401.252585867 ChemAxon SMILES [H][C@@](C)(NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(C)C)CC(=O)NO)C(=O)OCC ChemAxon Molecular Formula C19H35N3O6 ChemAxon InChI InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1 ChemAxon InChIKey InChIKey=XKRONJXEXGFBRZ-ZNMIVQPWSA-N ChemAxon Polar Surface Area (PSA) 133.83 ChemAxon Refractivity 103.24 ChemAxon Polarizability 43.31 ChemAxon Rotatable Bond Count 13 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 8.9 ChemAxon pKa (strongest basic) -0.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5487313 PubChem Substance 99444953 ChemSpider 4589311 PDB RO4 BE0000920 Interstitial collagenase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Interstitial collagenase Involved in collagenase activity Cleaves collagens of types I, II, and III at one site in the helical domain. Also cleaves collagens of types VII and X. In case of HIV infection, interacts and cleaves the secreted viral Tat protein, leading to a decrease in neuronal Tat's mediated neurotoxicity MMP1 11q22.3 Secreted protein None 6.97 54007.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:7155 GenAtlas MMP1 GeneCards MMP1 GenBank Gene Database X54925 GenBank Protein Database 30126 UniProtKB P03956 UniProt Accession MMP1_HUMAN EC 3.4.24.7 Fibroblast collagenase Interstitial collagenase precursor Matrix metalloproteinase-1 MMP-1 >Interstitial collagenase precursor MHSFPPLLLLLFWGVVSHSFPATLETQEQDVDLVQKYLEKYYNLKNDGRQVEKRRNSGPV VEKLKQMQEFFGLKVTGKPDAETLKVMKQPRCGVPDVAQFVLTEGNPRWEQTHLTYRIEN YTPDLPRADVDHAIEKAFQLWSNVTPLTFTKVSEGQADIMISFVRGDHRDNSPFDGPGGN LAHAFQPGPGIGGDAHFDEDERWTNNFREYNLHRVAAHELGHSLGLSHSTDIGALMYPSY TFSGDVQLAQDDIDGIQAIYGRSQNPVQPIGPQTPKACDSKLTFDAITTIRGEVMFFKDR FYMRTNPFYPEVELNFISVFWPQLPNGLEAAYEFADRDEVRFFKGNKYWAVQGQNVLHGY PKDIYSSFGFPRTVKHIDAALSEENTGKTYFFVANKYWRYDEYKRSMDPGYPKMIAHDFP GIGHKVDAVFMKDGFFYFFHGTRQYKFDPKTKRILTLQKANSWFNCRKN >1410 bp ATGCACAGCTTTCCTCCACTGCTGCTGCTGCTGTTCTGGGGTGTGGTGTCTCACAGCTTC CCAGCGACTCTAGAAACACAAGAGCAAGATGTGGACTTAGTCCAGAAATACCTGGAAAAA TACTACAACCTGAAGAATGATGGGAGGCAAGTTGAAAAGCGGAGAAATAGTGGCCCAGTG GTTGAAAAATTGAAGCAAATGCAGGAATTCTTTGGGCTGAAAGTGACTGGGAAACCAGAT GCTGAAACCCTGAAGGTGATGAAGCAGCCCAGATGTGGAGTGCCTGATGTGGCTCAGTTT GTCCTCACTGAGGGGAACCCTCGCTGGGAGCAAACACATCTGACCTACAGGATTGAAAAT TACACGCCAGATTTGCCAAGAGCAGATGTGGACCATGCCATTGAGAAAGCCTTCCAACTC TGGAGTAATGTCACACCTCTGACATTCACCAAGGTCTCTGAGGGTCAAGCAGACATCATG ATATCTTTTGTCAGGGGAGATCATCGGGACAACTCTCCTTTTGATGGACCTGGAGGAAAT CTTGCTCATGCTTTTCAACCAGGCCCAGGTATTGGAGGGGATGCTCATTTTGATGAAGAT GAAAGGTGGACCAACAATTTCAGAGAGTACAACTTACATCGTGTTGCGGCTCATGAACTC GGCCATTCTCTTGGACTCTCCCATTCTACTGATATCGGGGCTTTGATGTACCCTAGCTAC ACCTTCAGTGGTGATGTTCAGCTAGCTCAGGATGACATTGATGGCATCCAAGCCATATAT GGACGTTCCCAAAATCCTGTCCAGCCCATCGGCCCACAAACCCCAAAAGCATGTGACAGT AAGCTAACCTTTGATGCTATAACTACGATTCGGGGAGAAGTGATGTTCTTTAAAGACAGA TTCTACATGCGCACAAATCCCTTCTACCCGGAAGTTGAGCTCAATTTCATTTCTGTTTTC TGGCCACAACTGCCAAATGGGCTTGAAGCTGCTTACGAATTTGCCGACAGAGATGAAGTC CGGTTTTTCAAAGGGAATAAGTACTGGGCTGTTCAGGGACAGAATGTGCTACACGGATAC CCCAAGGACATCTACAGCTCCTTTGGCTTCCCTAGAACTGTGAAGCATATCGATGCTGCT CTTTCTGAGGAAAACACTGGAAAAACCTACTTCTTTGTTGCTAACAAATACTGGAGGTAT GATGAATATAAACGATCTATGGATCCAGGTTATCCCAAAATGATAGCACATGACTTTCCT GGAATTGGCCACAAAGTTGATGCAGTTTTCATGAAAGATGGATTTTTCTATTTCTTTCAT GGAACAAGACAATACAAATTTGATCCTAAAACGAAGAGAATTTTGACTCTCCAGAAAGCT AATAGCTGGTTCAACTGCAGGAAAAATTGA PF00045 Hemopexin PF00413 Peptidase_M10 PF01471 PG_binding_1 component extracellular matrix (sensu Metazoa) component extracellular matrix function catalytic activity function hydrolase activity function ion binding function peptidase activity function cation binding function endopeptidase activity function transition metal ion binding function metallopeptidase activity function zinc ion binding function metalloendopeptidase activity function binding process physiological process process protein metabolism process metabolism process cellular protein metabolism process cellular carbohydrate metabolism process macromolecule metabolism process peptidoglycan metabolism process proteolysis process carbohydrate metabolism "
drug:[[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid,	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Alpha Amino Acids and Derivatives Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates Monoalkylamines carboxamide group secondary carboxylic acid amide carboxylic acid polyamine enolate carboxylic acid derivative amine primary amine primary aliphatic amine organonitrogen compound logP -1.9 ALOGPS logS -2.4 ALOGPS Water Solubility 7.70e-01 g/l ALOGPS logP -2 ChemAxon IUPAC Name {[4-(aminomethyl)phenyl]carbamoyl}formic acid ChemAxon Traditional IUPAC Name {[4-(aminomethyl)phenyl]carbamoyl}formic acid ChemAxon Molecular Weight 194.1873 ChemAxon Monoisotopic Weight 194.069142196 ChemAxon SMILES NCC1=CC=C(NC(=O)C(O)=O)C=C1 ChemAxon Molecular Formula C9H10N2O3 ChemAxon InChI InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14) ChemAxon InChIKey InChIKey=RKILOCCSAVHHJT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 92.42 ChemAxon Refractivity 51.19 ChemAxon Polarizability 19.21 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 2.52 ChemAxon pKa (strongest basic) 9.47 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 449125 PubChem Substance 46506318 ChemSpider 395742 PDB LO1 BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification "
drug:[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues N-acyl-alpha Amino Acids and Derivatives Alpha Amino Acid Amides N-Acylpiperidines Aminopyridines and Derivatives Pyridinium Derivatives Tertiary Carboxylic Acid Amides Sulfonamides Sulfonyls Tertiary Amines Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Polyamines Secondary Amines n-acyl-alpha amino acid or derivative alpha-amino acid amide alpha-amino acid or derivative n-acyl-piperidine aminopyridine piperidine pyridine pyridinium sulfonamide sulfonic acid derivative sulfonyl tertiary carboxylic acid amide secondary carboxylic acid amide carboxamide group tertiary amine polyamine secondary amine enolate carboxylic acid amine organonitrogen compound logP -0.21 ALOGPS logS -3.7 ALOGPS Water Solubility 9.23e-02 g/l ALOGPS logP -0.29 ChemAxon IUPAC Name 4-{[(3R)-3-(2-cyclohexanesulfonamidoacetamido)-4-oxo-4-(piperidin-1-yl)butyl]amino}pyridin-1-ium ChemAxon Traditional IUPAC Name 4-{[(3R)-3-(2-cyclohexanesulfonamidoacetamido)-4-oxo-4-(piperidin-1-yl)butyl]amino}pyridin-1-ium ChemAxon Molecular Weight 466.617 ChemAxon Monoisotopic Weight 466.248800355 ChemAxon SMILES [H][C@](CCNC1=CC=[NH+]C=C1)(NC(=O)CNS(=O)(=O)C1CCCCC1)C(=O)N1CCCCC1 ChemAxon Molecular Formula C22H36N5O4S ChemAxon InChI InChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/t20-/m1/s1 ChemAxon InChIKey InChIKey=KMUXFASJKPVMGU-HXUWFJFHSA-O ChemAxon Polar Surface Area (PSA) 121.75 ChemAxon Refractivity 124.87 ChemAxon Polarizability 51.56 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 9.73 ChemAxon pKa (strongest basic) 8.78 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 448953 PubChem Substance 99444405 ChemSpider 395603 PDB I11 BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "
drug:[[N-(Benzyloxycarbonyl)Amino]Methyl]Phosphate	" experimental This compound belongs to the benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyloxycarbonyls Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzyloxycarbonyls Benzylethers Organic Phosphonic Acids Carbamic Acids and Derivatives Ethers Polyamines phosphonic acid derivative phosphonic acid carbamic acid derivative polyamine ether amine organonitrogen compound logP 0.05 ALOGPS logS -1.9 ALOGPS Water Solubility 2.87e+00 g/l ALOGPS logP 0.48 ChemAxon IUPAC Name ({[(benzyloxy)carbonyl]amino}methyl)phosphonic acid ChemAxon Traditional IUPAC Name {[(benzyloxy)carbonyl]amino}methylphosphonic acid ChemAxon Molecular Weight 245.169 ChemAxon Monoisotopic Weight 245.045309011 ChemAxon SMILES OP(O)(=O)CNC(=O)OCC1=CC=CC=C1 ChemAxon Molecular Formula C9H12NO5P ChemAxon InChI InChI=1S/C9H12NO5P/c11-9(10-7-16(12,13)14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14) ChemAxon InChIKey InChIKey=WUNKRZNFNIYEPN-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 95.86 ChemAxon Refractivity 56.18 ChemAxon Polarizability 22.23 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.55 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 1950 PubChem Substance 46506206 ChemSpider 1874 PDB FOS BE0001568 Beta-lactamase TEM Salmonella typhi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase TEM Defense mechanisms and antibioitic degradation TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins bla Cytoplasmic None 5.92 31516.0 Salmonella typhi GenBank Gene Database AL513383 GenBank Protein Database 16505919 UniProtKB P62594 UniProt Accession BLAT_SALTI Beta-lactamase TEM precursor EC 3.5.2.6 Penicillinase >Beta-lactamase TEM precursor MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRP EERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVREL CSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTM PAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGS RGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW >861 bp ATGAGTATTCAACATTTTCGTGTCGCCCTTATTCCCTTTTTTGCGGCATTTTGCCTTCCT GTTTTTGCTCACCCAGAAACGCTGGTGAAAGTAAAAGATGCTGAAGATCAGTTGGGTGCA CGAGTGGGTTACATCGAACTGGATCTCAACAGCGGTAAGATCCTTGAGAGTTTTCGCCCC GAAGAACGTTTTCCAATGATGAGCACTTTTAAAGTTCTGCTATGTGGTGCGGTATTATCC CGTGTTGACGCCGGGCAAGAGCAACTCGGTCGCCGCATACACTATTCTCAGAATGACTTG GTTGAGTACTCACCAGTCACAGAAAAGCATCTTACGGATGGCATGACAGTAAGAGAATTA TGCAGTGCTGCCATAACCATGAGTGATAACACTGCGGCCAACTTACTTCTGACAACGATC GGAGGACCGAAGGAGCTAACCGCTTTTTTGCACAACATGGGGGATCATGTAACTCGCCTT GATCGTTGGGAACCGGAGCTGAATGAAGCCATACCAAACGACGAGCGTGACACCACGATG CCTGCAGCAATGGCAACAACGTTGCGCAAACTATTAACTGGCGAACTACTTACTCTAGCT TCCCGGCAACAATTAATAGACTGGATGGAGGCGGATAAAGTTGCAGGACCACTTCTGCGC TCGGCCCTTCCGGCTGGCTGGTTTATTGCTGATAAATCTGGAGCCGGTGAGCGTGGGTCT CGCGGTATCATTGCAGCACTGGGGCCAGATGGTAAGCCCTCCCGTATCGTAGTTATCTAC ACGACGGGGAGTCAGGCAACTATGGATGAACGAAATAGACAGATCGCTGAGATAGGTGCC TCACTGATTAAGCATTGGTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug BE0003894 Beta-lactamase TEM Escherichia coli # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase TEM Defense mechanisms TEM-type are the most prevalent beta-lactamases in enterobacteria; they hydrolyze the beta-lactam bond in susceptible beta-lactam antibiotics, thus conferring resistance to penicillins and cephalosporins. TEM-3 and TEM-4 are capable of hydrolyzing cefotaxime and ceftazidime. TEM-5 is capable of hydrolyzing ceftazidime. TEM-6 is capable of hydrolyzing ceftazidime and aztreonam. TEM-8/CAZ-2, TEM-16/CAZ-7 and TEM-24/CAZ-6 are markedly active against ceftazidime. IRT-4 shows resistance to beta- lactamase inhibitors bla Cytoplasmic None 5.92 31514.9 Escherichia coli GeneCards bla GenBank Gene Database J01749 GenBank Protein Database 208959 UniProtKB P62593 UniProt Accession BLAT_ECOLX IRT-4 Penicillinase TEM-1 TEM-16/CAZ-7 TEM-2 TEM-24/CAZ-6 TEM-3 TEM-4 TEM-5 TEM-6 TEM-8/CAZ-2 >Beta-lactamase TEM MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRP EERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVREL CSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTM PAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGS RGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW >1191 bp ATGAAATCTAACAATGCGCTCATCGTCATCCTCGGCACCGTCACCCTGGATGCTGTAGGC ATAGGCTTGGTTATGCCGGTACTGCCGGGCCTCTTGCGGGATATCGTCCATTCCGACAGC ATCGCCAGTCACTATGGCGTGCTGCTAGCGCTATATGCGTTGATGCAATTTCTATGCGCA CCCGTTCTCGGAGCACTGTCCGACCGCTTTGGCCGCCGCCCAGTCCTGCTCGCTTCGCTA CTTGGAGCCACTATCGACTACGCGATCATGGCGACCACACCCGTCCTGTGGATCCTCTAC GCCGGACGCATCGTGGCCGGCATCACCGGCGCCACAGGTGCGGTTGCTGGCGCCTATATC GCCGACATCACCGATGGGGAAGATCGGGCTCGCCACTTCGGGCTCATGAGCGCTTGTTTC GGCGTGGGTATGGTGGCAGGCCCCGTGGCCGGGGGACTGTTGGGCGCCATCTCCTTGCAT GCACCATTCCTTGCGGCGGCGGTGCTCAACGGCCTCAACCTACTACTGGGCTGCTTCCTA ATGCAGGAGTCGCATAAGGGAGAGCGTCGACCGATGCCCTTGAGAGCCTTCAACCCAGTC AGCTCCTTCCGGTGGGCGCGGGGCATGACTATCGTCGCCGCACTTATGACTGTCTTCTTT ATCATGCAACTCGTAGGACAGGTGCCGGCAGCGCTCTGGGTCATTTTCGGCGAGGACCGC TTTCGCTGGAGCGCGACGATGATCGGCCTGTCGCTTGCGGTATTCGGAATCTTGCACGCC CTCGCTCAAGCCTTCGTCACTGGTCCCGCCACCAAACGTTTCGGCGAGAAGCAGGCCATT ATCGCCGGCATGGCGGCCGACGCGCTGGGCTACGTCTTGCTGGCGTTCGCGACGCGAGGC TGGATGGCCTTCCCCATTATGATTCTTCTCGCTTCCGGCGGCATCGGGATGCCCGCGTTG CAGGCCATGCTGTCCAGGCAGGTAGATGACGACCATCAGGGACAGCTTCAAGGATCGCTC GCGGCTCTTACCAGCCTAACTTCGATCACTGGACCGCTGATCGTCACGGCGATTTATGCC GCCTCGGCGAGCACATGGAACGGGTTGGCATGGATTGTAGGCGCCGCCCTATACCTTGTC TGCCTCCCCGCGTTGCGTCGCGGTGCATGGAGCCGGGCCACCTCGACCTGA PF00144 Beta-lactamase function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process BE0000302 Beta-lactamase Staphylococcus aureus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Involved in antibiotic degradation blaZ Cytoplasmic None 10.15 31350.0 Staphylococcus aureus GenBank Gene Database X04121 GenBank Protein Database 581568 UniProtKB P00807 UniProt Accession BLAC_STAAU Beta-lactamase precursor EC 3.5.2.6 Penicillinase >Beta-lactamase precursor MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFA YASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTY SDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKT LNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAF VYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF >846 bp TTGAAAAAGTTAATATTTTTAATTGTAATTGCTTTAGTTTTAAGTGCATGTAATTCAAAC AGTTCACATGCCAAAGAGTTAAATGATTTAGAAAAAAAATATAATGCTCATATTGGTGTT TATGCTTTAGATACTAAAAGTGGTAAGGAAGTAAAATTTAATTCAGATAAGAGATTTGCC TATGCTTCAACTTCAAAAGCGATAAATAGTGCTATTTTGTTAGAACAAGTACCTTATAAT AAGTTAAATAAAAAAGTACATATTAACAAAGATGATATAGTTGCTTATTCTCCTATTTTA GAAAAATATGTAGGAAAAGATATCACTTTAAAAGCACTTATTGAGGCTTCAATGACATAT AGTGATAATACAGCAAACAATAAAATTATAAAAGAAATCGGTGGAATCAAAAAAGTTAAA CAACGTCTAAAAGAACTAGGAGATAAAGTAACAAATCCAGTTAGATATGAGATAGAATTA AATTACTATTCACCAAAGAGCAAAAAAGATACTTCAACACCTGCTGCCTTCGGTAAGACC CTTAATAAACTTATCGCCAATGGAAAATTAAGCAAAGAAAACAAAAAATTCTTACTTGAT TTAATGTTAAATAATAAAAGCGGAGATACTTTAATTAAAGACGGTGTTCCAAAAGACTAT AAGGTTGCTGATAAAAGTGGTCAAGCAATAACATATGCTTCTAGAAATGATGTTGCTTTT GTTTATCCTAAGGGCCAATCTGAACCTATTGTTTTAGTCATTTTTACGAATAAAGACAAT AAAAGTGATAAGCCAAATGATAAGTTGATAAGTGAAACCGCCAAGAGTGTAATGAAGGAA TTTTAA PF00144 Beta-lactamase function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process "
drug:[{(5-Chloro-2-Pyridinyl)Amino} Methylene]-1,1-Bisphosphonate	" experimental This compound belongs to the aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring. Aminopyridines and Derivatives Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Aminopyridines and Derivatives Aryl Chlorides Organic Phosphonic Acids Secondary Amines Polyamines Organochlorides aryl chloride aryl halide phosphonic acid derivative phosphonic acid polyamine secondary amine organochloride organohalogen amine organonitrogen compound logP 0.06 ALOGPS logS -1.7 ALOGPS Water Solubility 6.05e+00 g/l ALOGPS logP -2 ChemAxon IUPAC Name {[(5-chloropyridin-2-yl)amino](phosphono)methyl}phosphonic acid ChemAxon Traditional IUPAC Name [(5-chloropyridin-2-yl)amino](phosphono)methylphosphonic acid ChemAxon Molecular Weight 302.546 ChemAxon Monoisotopic Weight 301.962436761 ChemAxon SMILES OP(O)(=O)C(NC1=CC=C(Cl)C=N1)P(O)(O)=O ChemAxon Molecular Formula C6H9ClN2O6P2 ChemAxon InChI InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15) ChemAxon InChIKey InChIKey=BNMYZGAZFGNKTH-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 139.98 ChemAxon Refractivity 60.67 ChemAxon Polarizability 22.89 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 0.87 ChemAxon pKa (strongest basic) 4.49 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 405389 PubChem Substance 46509189 PDB CBQ BE0001575 1-deoxy-D-xylulose 5-phosphate reductoisomerase Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 1-deoxy-D-xylulose 5-phosphate reductoisomerase Lipid transport and metabolism Catalyzes the NADP-dependent rearrangement and reduction of 1-deoxy-D-xylulose-5-phosphate (DXP) to 2-C-methyl-D-erythritol 4-phosphate (MEP) dxr None 5.88 43389.0 Escherichia coli (strain K12) GenBank Gene Database AB013300 GenBank Protein Database 3434984 UniProtKB P45568 UniProt Accession DXR_ECOLI 1-deoxyxylulose-5-phosphate reductoisomerase 2-C- methyl-D-erythritol 4-phosphate synthase DXP reductoisomerase EC 1.1.1.267 >1-deoxy-D-xylulose 5-phosphate reductoisomerase MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEA SAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTI LLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVS ILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFN ASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFC KLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALN LSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS >1197 bp ATGAAGCAACTCACCATTCTGGGCTCGACCGGCTCGATTGGTTGCAGCACGCTGGACGTG GTGCGCCATAATCCCGAACACTTCCGCGTAGTTGCGCTGGTGGCAGGCAAAAATGTCACT CGCATGGTAGAACAGTGCCTGGAATTCTCTCCCCGCTATGCCGTAATGGACGATGAAGCG AGTGCGAAACTTCTTAAAACGATGCTACAGCAACAGGGTAGCCGCACCGAAGTCTTAAGT GGGCAACAAGCCGCTTGCGATATGGCAGCGCTTGAGGATGTTGATCAGGTGATGGCAGCC ATTGTTGGCGCTGCTGGGCTGTTACCTACGCTTGCTGCGATCCGCGCGGGTAAAACCATT TTGCTGGCCAATAAAGAATCACTGGTTACCTGCGGACGTCTGTTTATGGACGCCGTAAAG CAGAGCAAAGCGCAATTGTTACCGGTCGATAGCGAACATAACGCCATTTTTCAGAGTTTA CCGCAACCTATCCAGCATAATCTGGGATACGCTGACCTTGAGCAAAATGGCGTGGTGTCC ATTTTACTTACCGGGTCTGGTGGCCCTTTCCGTGAGACGCCATTGCGCGATTTGGCAACA ATGACGCCGGATCAAGCCTGCCGTCATCCGAACTGGTCGATGGGGCGTAAAATTTCTGTC GATTCGGCTACCATGATGAACAAAGGTCTGGAATACATTGAAGCGCGTTGGCTGTTTAAC GCCAGCGCCAGCCAGATGGAAGTGCTGATTCACCCGCAGTCAGTGATTCACTCAATGGTG CGCTATCAGGACGGCAGTGTTCTGGCGCAGCTGGGGGAACCGGATATGCGTACGCCAATT GCCCACACCATGGCATGGCCGAATCGCGTGAACTCTGGCGTGAAGCCGCTCGATTTTTGC AAACTAAGTGCGTTGACATTTGCCGCACCGGATTATGATCGTTATCCATGCCTGAAACTG GCGATGGAGGCGTTCGAACAAGGCCAGGCAGCGACGACAGCATTGAATGCCGCAAACGAA ATCACCGTTGCTGCTTTTCTTGCGCAACAAATCCGCTTTACGGATATCGCTGCGTTGAAT TTATCCGTACTGGAAAAAATGGATATGCGCGAACCACAATGTGTGGACGATGTGTTATCT GTTGATGCGAACGCGCGTGAAGTCGCCAGAAAAGAGGTGATGCGTCTCGCAAGCTGA PF08436 DXP_redisom_C PF02670 DXP_reductoisom function catalytic activity process metabolism process primary metabolism process lipid metabolism process cellular lipid metabolism process isoprenoid metabolism process isoprenoid biosynthesis process physiological process "
drug:[{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid	" experimental This compound belongs to the chalcones and dihydrochalcones. These are organic compounds containing 1,3-Diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar,or its derivatives formed by substitution. Chalcones and Dihydrochalcones Organic Compounds Phenylpropanoids and Polyketides Flavonoids Chalcones and Dihydrochalcones Stilbenes Butyrophenones Acetophenones Benzoyl Derivatives Bromobenzenes Aryl Bromides Organic Phosphonic Acids Ketones Enolates Polyamines Organofluorides Alkyl Fluorides Organobromides stilbene butyrophenone acetophenone benzoyl bromobenzene benzene aryl bromide aryl halide phosphonic acid phosphonic acid derivative ketone enolate polyamine organofluoride organobromide organohalogen alkyl halide alkyl fluoride carbonyl group logP 3.37 ALOGPS logS -6 ALOGPS Water Solubility 5.07e-04 g/l ALOGPS logP 5.46 ChemAxon IUPAC Name ({2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}difluoromethyl)phosphonic acid ChemAxon Traditional IUPAC Name {2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}difluoromethylphosphonic acid ChemAxon Molecular Weight 495.25 ChemAxon Monoisotopic Weight 494.009414633 ChemAxon SMILES [H][C@](CC1=CC(Br)=C(C=C1)C(F)(F)P(O)(O)=O)(C(=O)C1=CC=CC=C1)C1=CC=CC=C1 ChemAxon Molecular Formula C22H18BrF2O4P ChemAxon InChI InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1 ChemAxon InChIKey InChIKey=WDTMVBQZDFMOIK-GOSISDBHSA-N ChemAxon Polar Surface Area (PSA) 74.6 ChemAxon Refractivity 114.8 ChemAxon Polarizability 42.36 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 0.49 ChemAxon pKa (strongest basic) -7.6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 24808499 PubChem Substance 99443734 PDB 825 BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process protein modification process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification "
drug:ado-trastuzumab emtansine	"Ado-trastuzumab emtansine, formerly called Trastuzumab-DM1 (T-DM1) as an investigational drug, is a first-in-class HER2 antibody drug conjugate (ADC) comprised of Genentech's trastuzumab antibody linked to ImmunoGen's cell-killing agent, DM1. T-DM1 combines two strategies-- anti-HER2 activity and targeted intracellular delivery of the potent anti-microtubule agent, DM1 (a maytansine derivative)--to produce cell cycle arrest and apoptosis. Ado-trastuzumab emtansine is marketed under the brand name Kadcyla and is indicated for use in HER2-positive, metastatic breast cancer patients who have already used taxane and/or trastuzumab for metastatic disease or had their cancer recur within 6 months of adjuvant treatment. The FDA label has two precautions. First that ado-trastuzumab emtansine and trastuzumab cannot be interchanged. Second that there is a black box warning of serious side effects such as hepatotoxicity, embryo-fetal toxicity, and cardiac toxicity. "
drug:albumin-interferon alpha	"Albumin-interferon alpha (Albuferon) is a novel, long-acting form of interferon alpha. Recombinant interferon alpha is approved for the treatment of hepatitis C, hepatitis B, and a broad range of cancers. Human Genome Sciences modified interferon alpha to improve its pharmacological properties by using the company's proprietary albumin fusion technology. Human Genome Sciences is developing Albuferon as a potential treatment for chronic hepatitis C. "
drug:alpha-D-Xylopyranose	" experimental This compound belongs to the hexoses. These are monosaccharides in which the sugar unit is a hexose. Hexoses Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Monosaccharides Oxanes Secondary Alcohols 1,2-Diols Hemiacetals Polyamines oxane hemiacetal polyol 1,2-diol secondary alcohol polyamine ether alcohol logP -2.6 ALOGPS logS 0.91 ALOGPS Water Solubility 1.22e+03 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol ChemAxon Traditional IUPAC Name α-D-xylose ChemAxon Molecular Weight 150.1299 ChemAxon Monoisotopic Weight 150.05282343 ChemAxon SMILES O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O ChemAxon Molecular Formula C5H10O5 ChemAxon InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 ChemAxon InChIKey InChIKey=SRBFZHDQGSBBOR-LECHCGJUSA-N ChemAxon Polar Surface Area (PSA) 90.15 ChemAxon Refractivity 29.96 ChemAxon Polarizability 13.18 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 11.31 ChemAxon pKa (strongest basic) -3.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 28518 KEGG Compound C02205 PDB XYS BE0001329 Chondroitinase-B Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Chondroitinase-B Cleaves the glycosaminoglycan, dermatan sulfate cslB None 8.94 56323.0 Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290) GenBank Gene Database U27584 GenBank Protein Database 1002527 UniProtKB Q46079 UniProt Accession CSLB_PEDHD Chondroitin B eliminase Chondroitin B lyase Chondroitin sulfate B lyase Chondroitinase B precursor EC 4.2.2.19 >Chondroitinase B precursor MKMLNKLAGYLLPIMVLLNVAPCLGQVVASNETLYQVVKEVKPGGLVQIADGTYKDVQLI VSNSGKSGLPITIKALNPGKVFFTGDAKVELRGEHLILEGIWFKDGNRAIQAWKSHGPGL VAIYGSYNRITACVFDCFDEANSAYITTSLTEDGKVPQHCRIDHCSFTDKITFDQVINLN NTARAIKDGSVGGPGMYHRVDHCFFSNPQKPGNAGGGIRIGYYRNDIGRCLVDSNLFMRQ DSEAEIITSKSQENVYYGNTYLNCQGTMNFRHGDHQVAINNFYIGNDQRFGYGGMFVWGS RHVIACNYFELSETIKSRGNAALYLNPGAMASEHALAFDMLIANNAFINVNGYAIHFNPL DERRKEYCAANRLKFETPHQLMLKGNLFFKDKPYVYPFFKDDYFIAGKNSWTGNVALGVE KGIPVNISANRSAYKPVKIKDIQPIEGIALDLNALISKGITGKPLSWDEVRPYWLKEMPG TYALTARLSADRAAKFKAVIKRNKEH >1521 bp ATGAAGATGCTGAATAAACTAGCCGGATACTTATTGCCGATCATGGTGCTGCTGAATGTG GCACCATGCTTAGGTCAGGTTGTTGCTTCAAATGAAACTTTATACCAGGTTGTAAAGGAG GTAAAACCCGGTGGTCTGGTACAGATTGCCGATGGGACTTATAAAGATGTTCAGCTGATT GTCAGCAATTCAGGAAAATCTGGTTTGCCCATCACTATTAAAGCCCTGAACCCGGGTAAG GTTTTTTTTACCGGAGATGCTAAAGTAGAGCTGAGGGGCGAGCACCTGATACTGGAAGGC ATCTGGTTTAAAGACGGGAACAGAGCTATTCAGGCATGGAAATCACATGGACCCGGATTG GTGGCTATATATGGTAGCTATAACCGCATTACCGCATGTGTATTTGATTGTTTTGATGAA GCCAATTCTGCTTACATTACTACTTCGCTTACCGAAGACGGAAAGGTACCTCAACATTGC CGCATAGACCATTGCAGTTTTACCGATAAGATCACTTTTGACCAGGTAATTAACCTGAAC AATACAGCCAGAGCTATTAAAGACGGTTCGGTGGGAGGACCGGGGATGTACCATCGTGTT GATCACTGTTTTTTTTCCAATCCGCAAAAACCGGGTAATGCCGGAGGGGGAATCAGGATT GGCTATTACCGTAATGATATAGGCCGTTGTCTGGTAGACTCTAACCTGTTTATGCGTCAG GATTCGGAAGCAGAGATCATCACCAGCAAATCGCAGGAAAATGTTTATTATGGTAATACT TACCTGAATTGCCAGGGCACCATGAACTTTCGTCACGGTGATCATCAGGTGGCCATTAAC AATTTTTATATAGGCAATGACCAGCGATTTGGATACGGGGGAATGTTTGTTTGGGGAAGC AGGCATGTCATAGCCTGTAATTATTTTGAGCTGTCCGAAACCATAAAGTCGAGGGGGAAC GCCGCATTGTATTTAAACCCCGGTGCTATGGCTTCGGAGCATGCTCTTGCTTTCGATATG TTGATAGCCAACAACGCTTTCATCAATGTAAATGGGTATGCCATCCATTTTAATCCATTG GATGAGCGCAGAAAAGAATATTGTGCAGCCAATAGGCTTAAGTTCGAAACCCCGCACCAG CTAATGTTAAAAGGCAATCTTTTCTTTAAGGATAAACCTTATGTTTACCCATTTTTTAAA GATGATTATTTTATAGCAGGGAAAAATAGCTGGACTGGTAATGTAGCCTTAGGTGTGGAA AAGGGAATCCCTGTTAACATTTCGGCCAATAGGTCTGCCTATAAGCCGGTAAAAATTAAA GATATCCAGCCCATAGAAGGAATCGCTCTTGATCTCAATGCGCTGATCAGCAAAGGCATT ACAGGAAAGCCCCTTAGCTGGGATGAAGTAAGGCCCTACTGGTTAAAAGAAATGCCCGGG ACGTATGCTTTAACGGCCAGGCTTTCTGCAGATAGGGCTGCAAAGTTTAAAGCCGTAATT AAAAGAAATAAAGAGCACTGA BE0001416 Chondroitinase-AC Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Chondroitinase-AC Involved in catalytic activity Eliminative degradation of polysaccharides containing 1,4-beta-D-hexosaminyl and 1,3-beta-D-glucuronosyl linkages to disaccharides containing 4-deoxy-beta-D-gluc-4- enuronosyl groups cslA None 9.19 79695.0 Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290) GenBank Gene Database U27583 GenBank Protein Database 1002525 UniProtKB Q59288 UniProt Accession CSLA_PEDHD Chondroitin AC eliminase Chondroitin AC lyase Chondroitin sulfate AC lyase Chondroitinase AC precursor EC 4.2.2.5 >Chondroitinase AC precursor MKKLFVTCIVFFSILSPALLIAQQTGTAELIMKRVMLDLKKPLRNMDKVAEKNLNTLQPD GSWKDVPYKDDAMTNWLPNNHLLQLETIIQAYIEKDSHYYGDDKVFDQISKAFKYWYDSD PKSRNWWHNEIATPQALGEMLILMRYGKKPLDEALVHKLTERMKRGEPEKKTGANKTDIA LHYFYRALLTSDEALLSFAVKELFYPVQFVHYEEGLQYDYSYLQHGPQLQISSYGAVFIT GVLKLANYVRDTPYALSTEKLAIFSKYYRDSYLKAIRGSYMDFNVEGRGVSRPDILNKKA EKKRLLVAKMIDLKHTEEWADAIARTDSTVAAGYKIEPYHHQFWNGDYVQHLRPAYSFNV RMVSKRTRRSESGNKENLLGRYLSDGATNIQLRGPEYYNIMPVWEWDKIPGITSRDYLTD RPLTKLWGEQGSNDFAGGVSDGVYGASAYALDYDSLQAKKAWFFFDKEIVCLGAGINSNA PENITTTLNQSWLNGPVISTAGKTGRGKITTFKAQGQFWLLHDAIGYYFPEGANLSLSTQ SQKGNWFHINNSHSKDEVSGDVFKLWINHGARPENAQYAYIVLPGINKPEEIKKYNGTAP KVLANTNQLQAVYHQQLDMVQAIFYTAGKLSVAGIEIETDKPCAVLIKHINGKQVIWAAD PLQKEKTAVLSIRDLKTGKTNRVKIDFPQQEFAGATVELK >2103 bp ATGAAGAAATTATTTGTAACCTGTATAGTCTTTTTCTCTATTTTAAGTCCTGCTCTGCTT ATTGCACAGCAGACCGGTACTGCAGAACTGATTATGAAGCGGGTGATGCTGGACCTTAAA AAGCCTTTGCGCAATATGGATAAGGTGGCGGAAAAGAACCTGAATACGCTGCAGCCTGAC GGTAGCTGGAAGGATGTGCCTTATAAAGATGATGCCATGACCAATTGGTTGCCAAACAAC CACCTGCTACAATTGGAAACTATTATACAGGCTTATATTGAAAAAGATAGTCACTATTAT GGCGACGATAAAGTGTTTGACCAGATTTCCAAAGCTTTTAAGTATTGGTATGACAGCGAC CCGAAAAGCCGCAACTGGTGGCACAATGAAATTGCCACTCCGCAGGCCCTTGGTGAAATG CTGATCCTGATGCGTTACGGTAAAAAGCCGCTTGATGAAGCATTGGTGCATAAATTGACC GAAAGAATGAAGCGGGGCGAACCGGAGAAGAAAACGGGGGCCAACAAAACAGATATCGCC CTGCATTACTTTTATCGTGCTTTGTTAACGTCTGATGAGGCTTTGCTTTCCTTCGCCGTA AAAGAATTGTTTTATCCCGTACAGTTTGTACACTATGAGGAAGGCCTGCAATACGATTAT TCCTACCTGCAGCACGGTCCGCAATTACAGATATCGAGCTACGGTGCCGTATTTATTACC GGGGTACTGAAACTTGCCAATTACGTTAGGGATACCCCTTATGCTTTAAGTACCGAGAAA CTGGCTATATTTTCAAAGTATTACCGCGACAGTTATCTGAAAGCTATCCGTGGAAGTTAT ATGGATTTTAACGTAGAAGGCCGCGGAGTAAGCCGGCCAGACATTCTAAATAAAAAGGCA GAAAAAAAGAGGTTGCTGGTGGCGAAGATGATCGATCTTAAGCATACTGAAGAATGGGCT GATGCGATAGCCAGGACAGATAGCACAGTTGCGGCCGGCTATAAGATTGAGCCCTATCAC CATCAGTTCTGGAATGGTGATTATGTGCAACATTTAAGACCTGCCTATTCTTTTAATGTT CGTATGGTGAGTAAGCGGACCCGACGCAGTGAATCCGGCAATAAAGAAAACCTGCTGGGC AGGTATTTATCTGATGGGGCTACTAACATACAATTGCGCGGACCAGAATACTATAACATT ATGCCGGTATGGGAATGGGACAAGATTCCTGGCATAACCAGCCGTGATTATTTAACCGAC AGACCTTTGACGAAGCTTTGGGGAGAGCAGGGGAGCAATGACTTTGCAGGAGGGGTGTCT GATGGTGTATACGGGGCCAGTGCCTACGCATTGGATTACGATAGCTTACAGGCAAAGAAA GCCTGGTTCTTTTTTGACAAAGAGATTGTATGTCTTGGTGCCGGTATCAACAGCAATGCC CCTGAAAACATTACCACTACCCTTAACCAGAGCTGGTTAAATGGCCCGGTTATAAGTACT GCAGGTAAAACCGGCCGGGGTAAAATAACAACGTTTAAAGCACAGGGACAGTTCTGGTTG TTGCACGATGCGATTGGTTATTACTTTCCTGAAGGGGCCAACCTTAGTCTGAGTACCCAG TCGCAAAAAGGCAATTGGTTCCACATCAACAATTCACATTCAAAAGATGAAGTTTCTGGT GATGTATTTAAGCTTTGGATCAACCATGGTGCCAGGCCAGAAAATGCGCAGTATGCTTAT ATCGTTTTGCCGGGAATAAACAAGCCGGAAGAAATTAAAAAATATAATGGAACGGCACCG AAAGTCCTTGCCAATACCAACCAGCTGCAGGCAGTTTATCATCAGCAGTTAGATATGGTA CAGGCTATCTTCTATACAGCTGGAAAATTAAGCGTAGCGGGCATAGAAATTGAAACAGAT AAGCCATGTGCAGTGCTGATCAAGCACATCAATGGCAAGCAGGTAATTTGGGCTGCCGAT CCATTGCAAAAAGAAAAGACTGCAGTGTTGAGCATCAGGGATTTAAAAACAGGAAAAACA AATCGGGTAAAAATTGATTTTCCGCAACAGGAATTTGCAGGTGCAACGGTTGAACTGAAA TAG PF02278 Lyase_8 PF02884 Lyase_8_C PF08124 Lyase_8_N component extracellular region function carbon-oxygen lyase activity function carbon-oxygen lyase activity, acting on polysaccharides function catalytic activity function lyase activity BE0001339 Exoglucanase/xylanase Cellulomonas fimi # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Exoglucanase/xylanase Carbohydrate transport and metabolism The biological conversion of cellulose to glucose generally requires three types of hydrolytic enzymes:(1) Endoglucanases which cut internal beta-1,4-glucosidic bonds; (2) Exocellobiohydrolases that cut the dissaccharide cellobiose from the nonreducing end of the cellulose polymer chain; (3) Beta-1,4- glucosidases which hydrolyze the cellobiose and other short cello- oligosaccharides to glucose cex Cytoplasmic None 6.62 51291.0 Cellulomonas fimi GenBank Gene Database M15824 GenBank Protein Database 144425 UniProtKB P07986 UniProt Accession GUX_CELFI 1,4-beta-cellobiohydrolase Beta-1,4- glycanase CEX EC 3.2.1.8 EC 3.2.1.91 Endo-1,4-beta-xylanase B Exocellobiohydrolase Exoglucanase/xylanase >Exoglucanase/xylanase precursor [Includes: Exoglucanase MPRTTPAPGHPARGARTALRTTRRRAATLVVGATVVLPAQAATTLKEAADGAGRDFGFAL DPNRLSEAQYKAIADSEFNLVVAENAMKWDATEPSQNSFSFGAGDRVASYAADTGKELYG HTLVWHSQLPDWAKNLNGSAFESAMVNHVTKVADHFEGKVASWDVVNEAFADGDGPPQDS AFQQKLGNGYIETAFRAARAADPTAKLCINDYNVEGINAKSNSLYDLVKDFKARGVPLDC VGFQSHLIVGQVPGDFRQNLQRFADLGVDVRITELDIRMRTPSDATKLATQAADYKKVVQ ACMQVTRCQGVTVWGITDKYSWVPDVFPGEGAALVWDASYAKKPAYAAVMEAFGASPTPT PTTPTPTPTTPTPTPTSGPAGCQVLWGVNQWNTGFTANVTVKNTSSAPVDGWTLTFSFPS GQQVTQAWSSTVTQSGSAVTVRNAPWNGSIPAGGTAQFGFNGSHTGTNAAPTAFSLNGTP CTVG >1455 bp ATGCCTAGGACCACGCCCGCACCCGGCCACCCGGCCCGCGGCGCCCGCACCGCTCTGCGC ACGACGCGCCGCCGCGCGGCGACGCTCGTCGTCGGCGCCACGGTCGTGCTGCCCGCCCAG GCCGCGACCACGCTCAAGGAGGCCGCCGACGGCGCCGGCCGGGACTTCGGCTTCGCGCTC GACCCCAACCGGCTCTCGGAGGCGCAGTACAAGGCGATCGCCGACAGCGAGTTCAACCTC GTCGTCGCCGAGAACGCGATGAAGTGGGACGCCACCGAGCCCTCGCAGAACAGCTTCTCC TTCGGCGCGGGCGACCGCGTCGCGAGCTACGCCGCCGACACCGGCAAGGAGCTGTACGGC CACACGCTCGTCTGGCACTCGCAGCTGCCCGACTGGGCGAAGAACCTCAACGGCTCCGCG TTCGAGAGCGCGATGGTCAACCACGTGACGAAGGTCGCCGACCACTTCGAGGGCAAGGTC GCGTCGTGGGACGTCGTCAACGAGGCGTTCGCCGACGGCGACGGCCCGCCGCAGGACTCG GCGTTCCAGCAGAAGCTCGGCAACGGCTACATCGAGACCGCGTTCCGGGCGGCACGTGCG GCGGACCCGACCGCCAAGCTGTGCATCAACGACTACAACGTCGAGGGCATCAACGCGAAG AGCAACTCGCTCTACGACCTCGTCAAGGACTTCAAGGCGCGCGGCGTCCCGCTCGACTGC GTCGGGTTCCAGTCGCACCTCATCGTCGGCCAGGTGCCGGGCGACTTCCGGCAGAACCTG CAGCGGTTCGCGGACCTGGGCGTGGACGTGCGCATCACCGAGCTCGACATCCGCATGCGG ACGCCCTCCGACGCGACCAAGCTCGCGACCCAGGCGGCCGACTACAAGAAGGTCGTGCAG GCCTGCATGCAGGTGACCCGCTGCCAGGGCGTGACCGTCTGGGGCATCACCGACAAGTAC TCGTGGGTGCCGGACGTCTTCCCGGGCGAGGGGGCCGCGCTGGTGTGGGACGCGAGCTAC GCCAAGAAGCCGGCCTACGCCGCCGTGATGGAGGCCTTCGGCGCGAGCCCGACGCCGACG CCCACCACGCCGACCCCGACGCCCACGACGCCGACGCCGACCCCGACGTCCGGTCCGGCC GGGTGCCAGGTGCTGTGGGGCGTCAACCAGTGGAACACCGGCTTCACCGCGAACGTCACC GTGAAGAACACGTCCTCCGCTCCGGTCGACGGCTGGACGCTCACGTTCAGCTTCCCGTCC GGCCAGCAGGTCACCCAGGCGTGGAGCTCGACGGTCACGCAGTCCGGCTCGGCCGTGACG GTCCGCAACGCCCCGTGGAACGGCTCGATCCCGGCGGGCGGCACCGCGCAGTTCGGCTTC AACGGCTCGCACACGGGCACCAACGCCGCGCCGACGGCGTTCTCGCTCAACGGCACGCCC TGCACGGTCGGCTGA PF00553 CBM_2 PF00331 Glyco_hydro_10 function catalytic activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function pattern binding function polysaccharide binding function binding process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0002844 Aldose 1-epimerase Lactococcus lactis unknown Aldose 1-epimerase Involved in isomerase activity galM None 5.01 37611.0 Lactococcus lactis GenBank Gene Database U60828 UniProtKB Q9ZB17 UniProt Accession Q9ZB17_9LACT >Aldose 1-epimerase MEIKIRDFGLGSDLISLTNKAGVTISFTNLGARIVDWQKDGKHLILGFDSAKEYLEKDAY PGATVGPTAGRIKDGLVKISGKDYILNQNEGPQTLHGGEESIHTKLWTYEVTDLGAEVQV KFSLVTNDGTNGYPGKIEMSVTHSFDDYNKWKIHYEAISDKDTVFNPTGHVYFNLNGDAS ESVENHGLRLAASRFVPLKDQTEIVRGDIVDIKNTDLDFRQEKQLSNAFNSNMEQVQLVK GIDHPFLLDQLGLDKEQARLTLDDTSISVFTDQPSIVIFTANFGDLGTLYHEKKQVHHGG ITFECQVSPGSEQIPELGDISLKAGEKYQATTIYSLHTK >1020 bp ATGGAAATTAAAATAAGAGATTTTGGCTTAGGAAGTGACTTAATTAGTCTAACCAATAAA GCAGGTGTCACAATTTCTTTTACAAATCTGGGCGCTCGGATTGTTGACTGGCAAAAAGAT GGAAAGCATCTGATTCTAGGCTTTGATTCAGCTAAAGAATATTTAGAAAAAGATGCCTAT CCTGGTGCAACAGTTGGACCTACAGCAGGAAGAATTAAGGATGGTTTGGTCAAAATTTCT GGAAAAGATTATATCTTAAATCAAAATGAAGGCCCTCAAACCTTACATGGTGGGGAAGAA AGTATTCATACTAAACTTTGGACATATGAAGTTACCGATTTAGGAGCTGAAGTTCAAGTC AAATTTTCCTTAGTTACTAATGACGGAACAAATGGTTATCCTGGTAAAATAGAAATGTCA GTAACTCATTCTTTTGATGATTACAATAAGTGGAAAATTCATTATGAGGCCATTTCTGAT AAAGACACTGTGTTTAATCCAACTGGGCATGTCTATTTTAATTTGAATGGTGATGCTAGT GAATCTGTTGAAAATCATGGACTTCGACTGGCCGCTTCAAGATTTGTTCCTTTAAAAGAC CAAACAGAAATTGTTCGTGGTGATATCGTTGATATAAAAAATACAGACTTGGATTTCCGT CAGGAAAAACAATTATCAAATGCCTTCAATTCTAATATGGAACAAGTTCAATTAGTTAAA GGAATTGACCATCCTTTCTTGTTAGACCAGTTAGGACTTGATAAAGAACAAGCTCGTTTA ACGCTTGATGATACTTCAATTTCAGTCTTTACCGACCAACCAAGTATTGTGATATTTACA GCAAATTTTGGTGATTTAGGAACTCTTTATCATGAGAAAAAGCAAGTGCACCATGGTGGA ATTACTTTTGAATGTCAAGTATCACCTGGGTCTGAGCAAATTCCAGAGCTTGGAGATATC AGCCTAAAAGCGGGAGAAAAATATCAAGCAACCACAATTTACAGCTTGCATACAAAATAA PF01263 Aldose_epim function racemase and epimerase activity function racemase and epimerase activity, acting on carbohydrates and derivatives function aldose 1-epimerase activity function catalytic activity function isomerase activity process monosaccharide metabolism process hexose metabolism process galactose metabolism process physiological process process metabolism process cellular metabolism process alcohol metabolism BE0003068 Endo-beta-1,4-xylanase Cellvibrio japonicus unknown Endo-beta-1,4-xylanase Involved in hydrolase activity, hydrolyzing O-glycosyl compounds Endohydrolysis of 1,4-beta-D-xylosidic linkages in xylans Cytoplasmic None 4.48 64884.0 Cellvibrio japonicus GenBank Gene Database Z48928 UniProtKB Q59675 UniProt Accession Q59675_9GAMM EC 3.2.1.8 Endo-beta-1,4-xylanase precursor >Endo-beta-1,4-xylanase MKKIQQLLMLSLISSTLIACGGGGGGGSTPTTSSSPQSSSPASTPSSASSSSIISSSSLS SSLSSSSLSSSSLSSSSASSVSSSSVAASEGNVVIEVDMANGWRGNASGSTSHSGITYSA DGVTFAALGDGVGAVFDIARPTTLEDAVIAMVVNVSAEFKASEANLQIFAQLKEDWSKGE WDCLAASSELTADTDLTLTCTIDEDDDKFNQTARDVQVGIQAKGTPAGTITIKSVTITLA QEAYSANVDHLRDLAPSDFPIGVAVSNTDSATYNLLTNSREQAVVKKHFNHLTAGNIMKM SYMQPTEGNFNFTNADAFVDWATENNMTVHGHALVWHSDYQVPNFMKNWAGSAEDFLAAL DTHITTIVDHYEAKGNLVSWDVVNEAIDDNSPANFRTTDSAFYVKSGNSSVYIERAFQTA RAADPAVILYYNDYNIEQNNAKTTKMVDMVKDFQARSIPIDGVGFQMHVCMNYPSIANIS AAMKKVVDLGLLVKITELDVAVNQPHCDAYPANKINPLTEAAQLAQKKRYCDVVKAYLDT VPVNQRGGISVWGTTDANTWLDGLYREQFEDEKISWPLLFDNNYNDKPALRGFADALIGT QCTNTH >1821 bp ATGAAAAAGATCCAGCAACTCCTCATGCTCTCCCTGATTAGCTCAACACTAATTGCCTGT GGCGGCGGTGGAGGGGGCGGTTCAACACCAACCACCAGCAGCTCACCCCAATCCTCTAGT CCAGCATCGACGCCATCCAGTGCTTCATCCTCATCGATCATATCCTCCTCATCGCTATCA TCATCGCTGTCTTCCTCATCACTATCCTCGTCATCGCTGTCTTCTTCATCGGCGAGCAGT GTTAGCAGCTCCAGTGTCGCTGCCAGCGAGGGCAATGTTGTTATAGAGGTGGACATGGCA AATGGCTGGAGAGGCAACGCATCAGGCAGTACCAGCCATTCCGGTATTACCTACAGTGCC GATGGCGTTACCTTTGCCGCACTGGGTGATGGCGTGGGCGCTGTTTTTGATATTGCCCGA CCAACCACACTGGAAGATGCTGTGATAGCAATGGTTGTTAATGTCAGCGCTGAATTTAAG GCCAGTGAAGCCAACTTGCAGATATTTGCCCAGTTAAAAGAAGACTGGTCAAAGGGCGAA TGGGATTGTCTGGCGGCCAGCAGCGAACTCACTGCGGATACTGACCTAACCCTGACCTGC ACCATTGATGAAGACGACGATAAATTCAACCAAACGGCGCGCGATGTACAAGTCGGTATC CAGGCCAAGGGAACACCCGCCGGAACTATCACCATTAAAAGCGTCACCATTACACTCGCA CAGGAAGCCTATTCAGCCAATGTCGATCACCTGCGCGACCTGGCCCCCAGCGATTTCCCC ATTGGCGTCGCCGTGTCCAATACCGACTCCGCCACTTACAACCTGCTCACCAACAGCAGA GAGCAGGCTGTGGTTAAAAAGCACTTCAATCATTTAACTGCCGGTAACATCATGAAGATG AGTTACATGCAACCTACCGAGGGCAATTTTAACTTCACCAACGCCGACGCCTTTGTGGAT TGGGCCACTGAAAATAATATGACGGTGCACGGCCACGCCCTGGTATGGCATTCCGATTAC CAGGTTCCCAACTTTATGAAAAACTGGGCAGGCAGTGCAGAAGACTTTTTAGCGGCCTTG GACACACATATCACCACCATTGTCGATCACTACGAAGCCAAGGGTAACCTCGTCAGTTGG GACGTCGTTAACGAAGCCATCGACGACAACAGTCCGGCAAACTTCCGCACGACGGATTCT GCGTTTTATGTGAAGAGCGGAAACAGCTCTGTCTATATTGAGCGCGCCTTCCAGACCGCG CGCGCGGCAGATCCCGCTGTGATCCTCTACTACAACGACTACAACATTGAGCAGAACAAT GCCAAGACCACCAAAATGGTCGATATGGTCAAGGACTTCCAGGCGCGCAGTATCCCGATT GACGGTGTGGGCTTCCAGATGCATGTCTGTATGAACTATCCATCCATCGCCAACATTTCT GCCGCGATGAAGAAAGTGGTCGACCTTGGCTTGCTGGTAAAAATTACCGAACTGGATGTT GCCGTCAACCAGCCCCATTGCGATGCGTATCCGGCCAACAAAATCAATCCGCTGACCGAA GCGGCGCAATTGGCCCAGAAAAAACGCTACTGCGACGTAGTGAAGGCCTATCTGGATACA GTCCCGGTGAATCAGCGCGGCGGTATCAGCGTCTGGGGAACTACCGATGCCAACACCTGG CTTGATGGCCTGTACAGAGAACAGTTTGAGGATGAAAAAATTTCCTGGCCCTTGCTGTTC GACAACAACTACAACGACAAACCTGCACTGCGCGGTTTTGCCGATGCGTTAATCGGTACG CAATGTACTAATACACATTGA PF00331 Glyco_hydro_10 PF03426 CBM_15 function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function hydrolase activity process physiological process process metabolism process macromolecule metabolism process carbohydrate metabolism BE0003069 Reducing end xylose-releasing exo-oligoxylanase Bacillus halodurans (strain ATCC BAA-125 / DSM 18197 / FERM 7344 / JCM 9153 / C-125) unknown Reducing end xylose-releasing exo-oligoxylanase Involved in catalytic activity BH2105 Cytoplasmic None 4.45 45010.0 Bacillus halodurans (strain ATCC BAA-125 / DSM 18197 / FERM 7344 / JCM 9153 / C-125) GenBank Gene Database BA000004 UniProtKB Q9KB30 UniProt Accession REOX_BACHD >Xylanase Y MKKTTEGAFYTREYRNLFKEFGYSEAEIQERVKDTWEQLFGDNPETKIYYEVGDDLGYLL DTGNLDVRTEGMSYGMMMAVQMDRKDIFDRIWNWTMKNMYMTEGVHAGYFAWSCQPDGTK NSWGPAPDGEEYFALALFFASHRWGDGDEQPFNYSEQARKLLHTCVHNGEGGPGHPMWNR DNKLIKFIPEVEFSDPSYHLPHFYELFSLWANEEDRVFWKEAAEASREYLKIACHPETGL APEYAYYDGTPNDEKGYGHFFSDSYRVAANIGLDAEWFGGSEWSAEEINKIQAFFADKEP EDYRRYKIDGEPFEEKSLHPVGLIATNAMGSLASVDGPYAKANVDLFWNTPVRTGNRRYY DNCLYLFAMLALSGNFKIWFPEGQEEEH >1167 bp CTAGTGTTCCTCTTCTTGGCCCTCAGGAAACCAAATTTTAAAATTGCCGCTTAGTGCGAG CATCGCAAACAAATATAAACAATTATCGTAATAACGGCGGTTGCCGGTGCGAACCGGTGT GTTCCAGAACAAATCCACATTAGCTTTAGCGTATGGTCCATCAACAGAGGCTAAAGAACC CATCGCGTTAGTAGCAATCAGTCCGACAGGGTGCAATGATTTCTCTTCGAACGGTTCCCC GTCTATTTTATAGCGGCGGTAGTCTTCAGGCTCCTTATCTGCAAAAAACGCCTGGATCTT ATTTATCTCTTCTGCCGACCACTCGCTTCCTCCGAACCATTCAGCGTCAAGTCCAATATT AGCAGCCACACGATAAGAATCGCTAAAAAAGTGGCCGTATCCCTTTTCATCATTTGGCGT TCCATCATAGTAAGCATACTCAGGCGCAAGTCCTGTTTCAGGATGGCAAGCTATTTTCAA ATACTCCCGGCTCGCTTCAGCAGCCTCTTTCCAGAAGACGCGGTCCTCTTCGTTTGCCCA TAAACTGAACAGTTCATAAAAATGGGGGAGATGATAAGAGGGATCACTGAACTCCACTTC AGGTATGAATTTAATGAGCTTATTATCCCGGTTCCACATTGGATGGCCAGGACCACCTTC ACCATTGTGCACGCAAGTATGAAGTAGCTTACGAGCTTGTTCGCTGTAATTAAACGGCTG TTCATCACCATCGCCCCAGCGGTGCGAAGCAAAAAATAATGCAAGGGCAAAATATTCCTC TCCGTCCGGAGCTGGGCCCCAGGAGTTTTTAGTGCCATCAGGCTGGCATGACCAAGCGAA GTAGCCCGCGTGCACGCCTTCCGTCATATACATATTCTTCATCGTCCAATTCCAGATCCG GTCGAAAATATCCTTTCTGTCCATTTGAACAGCCATCATCATTCCGTAGGACATTCCTTC AGTCCGCACATCGAGGTTTCCCGTATCGAGGAGATAACCTAGATCATCGCCCACTTCATA ATAAATTTTCGTTTCTGGGTTATCGCCAAAAAGCTGTTCCCATGTGTCCTTAACTCGTTC TTGGATTTCCGCTTCCGAATACCCGAATTCCTTGAAAAGATTTCGGTACTCCCTCGTATA AAATGCACCTTCTGTCGTTTTCTTCAT PF01270 Glyco_hydro_8 function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0003070 Endo-1,4-beta-xylanase Geobacillus stearothermophilus unknown Endo-1,4-beta-xylanase Involved in hydrolase activity, hydrolyzing O-glycosyl compounds Endohydrolysis of 1,4-beta-D-xylosidic linkages in xylans Secreted protein None 8.81 46764.0 Geobacillus stearothermophilus GenBank Gene Database Z29080 UniProtKB P40943 UniProt Accession XYN1_GEOSE 1,4-beta-D- xylan xylanohydrolase EC 3.2.1.8 Endo-1,4-beta-xylanase precursor Xylanase >Endo-1,4-beta-xylanase MRNVVRKPLTIGLALTLLLPMGMTATSAKNADSYAKKPHISALNAPQLDQRYKNEFTIGA AVEPYQLQNEKDVQMLKRHFNSIVAENVMKPISIQPEEGKFNFEQADRIVKFAKANGMDI RFHTLVWHSQVPQWFFLDKEGKPMVNETDPVKREQNKQLLLKRLETHIKTIVERYKDDIK YWDVVNEVVGDDGKLRNSPWYQIAGIDYIKVAFQAARKYGGDNIKLYMNDYNTEVEPKRT ALYNLVKQLKEEGVPIDGIGHQSHIQIGWPSEAEIEKTINMFAALGLDNQITELDVSMYG WPPRAYPTYDAIPKQKFLDQAARYDRLFKLYEKLSDKISNVTFWGIADNHTWLDSRADVY YDANGNVVVDPNAPYAKVEKGKGKDAPFVFGPDYKVKPAYWAIIDHK >1224 bp ATGCGGAACGTCGTGCGTAAACCATTGACAATCGGACTCGCTTTAACACTATTATTGCCC ATGGGAATGACGGCAACATCAGCGAAGAATGCAGATTCCTATGCGAAAAAACCTCACATC AGCGCATTGAATGCCCCACAATTGGATCAACGCTACAAAAACGAGTTCACGATTGGTGCG GCAGTAGAACCTTATCAACTACAAAATGAAAAAGACGTACAAATGCTAAAGCGCCACTTC AACAGCATTGTTGCCGAGAACGTAATGAAACCGATCAGCATTCAACCTGAGGAAGGAAAA TTCAATTTTGAACAAGCGGATCGAATTGTGAAGTTCGCTAAGGCAAATGGCATGGATATT CGCTTCCATACACTCGTTTGGCACAGCCAAGTACCTCAATGGTTCTTTCTTGACAAGGAA GGTAAGCCAATGGTTAATGAAACAGATCCAGTGAAACGTGAACAAAATAAACAACTGCTG TTAAAACGACTTGAAACTCATATTAAAACGATCGTCGAGCGGTACAAAGATGACATTAAG TACTGGGACGTTGTAAATGAGGTTGTGGGGGACGACGGAAAACTGCGCAACTCTCCATGG TATCAAATCGCCGGCATCGATTATATTAAAGTGGCATTCCAAGCAGCTAGAAAATATGGC GGAGACAACATTAAGCTTTACATGAATGATTACAATACAGAAGTCGAACCGAAGCGAACC GCTCTTTACAATTTAGTCAAACAACTGAAAGAAGAGGGTGTTCCGATCGACGGCATCGGC CATCAATCCCACATCCAAATCGGCTGGCCTTCTGAAGCAGAAATCGAGAAAACGATTAAC ATGTTCGCCGCTCTCGGTTTAGACAACCAAATCACTGAGCTTGATGTGAGCATGTACGGT TGGCCGCCGCGCGCTTACCCGACGTATGACGCCATTCCAAAACAAAAGTTTTTGGATCAG GCAGCGCGCTATGATCGTTTGTTCAAACTGTATGAAAAGTTGAGCGATAAAATTAGCAAC GTCACCTTCTGGGGCATCGCCGACAATCATACGTGGCTCGACAGCCGTGCGGATGTGTAC TATGACGCCAACGGGAATGTTGTGGTTGACCCGAACGCTCCGTACGCAAAAGTGGAAAAA GGGAAAGGAAAAGATGCGCCGTTCGTTTTTGGACCGGATTACAAAGTCAAACCCGCATAT TGGGCTATTATCGACCACAAATAG PF00331 Glyco_hydro_10 function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism BE0002940 Endo-1,4-beta-xylanase Bacillus agaradhaerens unknown Endo-1,4-beta-xylanase Involved in hydrolase activity, hydrolyzing O-glycosyl compounds Cytoplasmic None 9.12 23308.0 Bacillus agaradhaerens UniProtKB Q7SIE2 UniProt Accession Q7SIE2_BACAG >Glycoside hydrolase QIVTDNSIGNHDGYDYEFWKDSGGSGTMILNHGGTFSAQWNNVNNILFRKGKKFNETQTH QQVGNMSINYGANFQPNGNAYLCVYGWTVDPLVAYYIVDSWGNWRPPGATPKGTITVDGG TYDIYETLRVNQPSIKGIATFKQYWSVRRSKRTSGTISVSNHFRAWENLGMNMGKMYEVA LTVEGYQSSGSANVYSNTLRINGNPLSTI PF00457 Glyco_hydro_11 function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0002739 Endo-1,4-beta-xylanase A Clostridium stercorarium unknown Endo-1,4-beta-xylanase A Involved in carbohydrate binding Endoxylanase that degrades arabinoxylan and glucuronoxylan to xylobiose and xylotriose (in vitro) xynA Secreted protein None 4.88 70151.0 Clostridium stercorarium GenBank Gene Database AJ508403 UniProtKB Q8GJ44 UniProt Accession XYNA1_CLOSR 1,4-beta-D-xylan xylanohydrolase A EC 3.2.1.8 Endo-1,4-beta-xylanase A precursor Xylanase 11A Xyn11A >Endo-1,4-beta-xylanase A MKRKVKKMAAMATSIIMAIMIILHSIPVLAGRIIYDNETGTHGGYDYELWKDYGNTIMEL NDGGTFSCQWSNIGNALFRKGRKFNSDKTYQELGDIVVEYGCDYNPNGNSYLCVYGWTRN PLVEYYIVESWGSWRPPGATPKGTITVDGGTYEIYETTRVNQPSIDGTATFQQYWSVRTS KRTSGTISVTEHFKQWERMGMRMGKMYEVALTVEGYQSSGYANVYKNEIRIGANPTPAPS QSPIRRDAFSIIEAEEYNSTNSSTLQVIGTPNNGRGIGYIENGNTVTYSNIDFGSGATGF SATVATEVNTSIQIRSDSPTGTLLGTLYVSSTGSWNTYQTVSTNISKITGVHDIVLVFSG PVNVDNFIFSRSSPVPAPGDNTRDAYSIIQAEDYDSSYGPNLQIFSLPGGGSAIGYIENG YSTTYNNVNFANGLSSITARVATQISTSIQVRAGGATGTLLGTIYVPSTNSWDSYQNVTA NLSNITGVHDITLVFSGPVNVDYFVFTPANVNSGPTSPVGGTRSAFSNIQAEDYDSSYGP NLQIFSLPGGGSAIGYIENGYSTTYKNIDFGDGATSVTARVATQNATTIQVRLGSPSGTL LGTIYVGSTGSFDTYRDVSATISNTAGVKDIVLVFSGPVNVDWFVFSKSGT >1965 bp ATGAAGCGTAAGGTTAAGAAGATGGCAGCTATGGCAACGAGTATAATTATGGCTATCATG ATCATCCTACATAGTATACCAGTACTCGCCGGGCGAATAATTTACGACAATGAGACAGGC ACACATGGAGGCTACGACTATGAGCTCTGGAAAGACTACGGAAATACGATTATGGAACTT AACGACGGTGGTACTTTTAGTTGTCAATGGAGTAATATCGGTAATGCACTATTTAGAAAA GGGAGAAAATTTAATTCCGACAAAACCTATCAAGAATTAGGAGATATAGTAGTTGAATAT GGCTGTGATTACAATCCAAACGGAAATTCCTATTTGTGTGTTTACGGTTGGACAAGAAAT CCACTGGTTGAATATTACATTGTAGAAAGCTGGGGCAGCTGGCGTCCACCTGGAGCAACA CCCAAAGGAACCATCACAGTGGATGGCGGTACTTATGAAATATATGAAACTACCCGGGTA AATCAGCCTTCCATCGATGGAACTGCGACATTCCAACAATATTGGAGTGTTCGTACATCC AAGAGAACAAGCGGAACAATATCTGTCACTGAACATTTTAAACAGTGGGAAAGAATGGGC ATGCGAATGGGTAAGATGTATGAAGTTGCTCTTACCGTTGAAGGTTATCAGAGCAGTGGG TACGCTAATGTATACAAGAATGAAATCAGAATAGGTGCAAATCCAACTCCTGCCCCATCT CAAAGCCCAATTAGAAGAGATGCATTTTCAATAATCGAAGCGGAAGAATATAACAGCACA AATTCCTCCACTTTACAAGTGATTGGAACGCCAAATAATGGCAGAGGAATTGGTTATATT GAAAATGGTAATACCGTAACTTACAGCAATATAGATTTTGGTAGTGGTGCAACAGGGTTC TCTGCAACTGTTGCAACGGAGGTTAATACCTCAATTCAAATCCGTTCTGACAGTCCTACC GGAACTCTACTTGGTACCTTATATGTAAGTTCTACCGGCAGCTGGAATACATATCAAACC GTATCTACAAACATCAGCAAAATTACCGGCGTTCATGATATTGTATTGGTATTCTCAGGT CCAGTCAATGTGGACAACTTCATATTTAGCAGAAGTTCACCAGTGCCTGCACCTGGTGAT AACACAAGAGACGCATATTCTATCATTCAGGCCGAGGATTATGACAGCAGTTATGGCCCC AACCTTCAAATCTTTAGCTTACCAGGCGGTGGCAGCGCCATTGGCTATATTGAAAATGGT TATTCCACTACCTATAATAACGTTAATTTCGCCAACGGCTTAAGTTCTATAACAGCAAGA GTTGCCACTCAGATCTCAACTTCCATTCAGGTGAGAGCAGGAGGAGCAACCGGTACTTTA CTTGGTACAATATATGTTCCTTCGACAAATAGTTGGGATTCTTATCAGAATGTAACTGCC AACCTTAGCAATATTACAGGTGTGCATGATATTACCCTTGTCTTTTCAGGACCAGTGAAT GTGGACTACTTCGTATTTACACCAGCAAATGTAAATTCAGGGCCTACCTCCCCTGTCGGA GGTACAAGAAGTGCATTTTCCAATATTCAAGCCGAAGATTATGACAGCAGTTATGGTCCC AACCTTCAAATCTTTAGCTTACCAGGTGGTGGCAGCGCCATTGGCTATATTGAAAATGGT TATTCCACTACCTATAAAAATATTGATTTTGGTGACGGCGCAACGTCCGTAACAGCAAGA GTAGCTACCCAGAATGCTACTACCATTCAGGTAAGATTGGGAAGTCCATCGGGTACATTA CTTGGAACAATTTACGTGGGGTCCACAGGAAGCTTTGATACTTATAGGGATGTATCCGCT ACCATTAGTAATACTGCGGGTGTAAAAGATATTGTTCTTGTATTCTCAGGTCCTGTTAAT GTTGACTGGTTTGTATTCTCAAAATTCAGGAACTTAAGGGTATAG PF03422 CBM_6 PF00457 Glyco_hydro_11 function catalytic activity function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function carbohydrate binding function binding process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0002766 Endo-1,4-beta-xylanase A Streptomyces lividans unknown Endo-1,4-beta-xylanase A Involved in hydrolase activity, hydrolyzing O-glycosyl compounds Contributes to hydrolyze hemicellulose, the major component of plant cell-walls. XLNA and XLNB seem to act sequentially on the substrate to yield xylobiose and xylose as carbon sources xlnA Secreted protein None 6.61 51163.0 Streptomyces lividans GenBank Gene Database M64551 UniProtKB P26514 UniProt Accession XYNA_STRLI 1,4- beta-D-xylan xylanohydrolase A EC 3.2.1.8 Endo-1,4-beta-xylanase A precursor Xylanase A >Endo-1,4-beta-xylanase A MGSYALPRSGVRRSIRVLLLALVVGVLGTATALIAPPGAHAAESTLGAAAAQSGRYFGTA IASGRLSDSTYTSIAGREFNMVTAENEMKIDATEPQRGQFNFSSADRVYNWAVQNGKQVR GHTLAWHSQQPGWMQSLSGSALRQAMIDHINGVMAHYKGKIVQWDVVNEAFADGSSGARR DSNLQRSGNDWIEVAFRTARAADPSAKLCYNDYNVENWTWAKTQAMYNMVRDFKQRGVPI DCVGFQSHFNSGSPYNSNFRTTLQNFAALGVDVAITELDIQGAPASTYANVTNDCLAVSR CLGITVWGVRDSDSWRSEQTPLLFNNDGSKKAAYTAVLDALNGGDSSEPPADGGQIKGVG SGRCLDVPDASTSDGTQLQLWDCHSGTNQQWAATDAGELRVYGDKCLDAAGTSNGSKVQI YSCWGGDNQKWRLNSDGSVVGVQSGLCLDAVGNGTANGTLIQLYTCSNGSNQRWTRT >1434 bp ATGGGCTCCTACGCCCTTCCCAGATCAGGTGTCCGCAGGAGCATTCGCGTCCTGCTGCTG GCGCTGGTCGTCGGCGTACTCGGCACGGCCACCGCACTGATCGCGCCGCCGGGGGCACAC GCCGCCGAGAGCACGCTCGGCGCCGCGGCGGCGCAGAGCGGCCGCTACTTCGGCACCGCC ATCGCCTCGGGCAGGCTGAGCGACTCGACGTACACGTCGATCGCGGGCCGTGAGTTCAAC ATGGTGACGGCCGAGAACGAGATGAAGATCGACGCCACCGAACCGCAGCGGGGCCAGTTC AACTTCAGCTCCGCCGACCGCGTCTACAACTGGGCGGTGCAGAACGGCAAGCAGGTGCGC GGCCACACCCTGGCCTGGCACTCCCAGCAGCCCGGCTGGATGCAGAGCCTCAGCGGCAGC GCGCTGCGCCAGGCGATGATCGACCACATCAACGGCGTGATGGCCCACTACAAGGGCAAG ATCGTCCAGTGGGACGTCGTGAACGAGGCCTTCGCCGACGGCAGTTCGGGAGCGCGGCGG GACTCCAACCTGCAACGCAGCGGCAACGACTGGATCGAGGTCGCCTTCCGCACCGCGCGC GCCGCCGACCCGTCCGCCAAGCTCTGCTACAACGACTACAACGTCGAGAACTGGACCTGG GCCAAGACCCAGGCCATGTACAACATGGTGCGGGACTTCAAGCAGCGCGGCGTGCCGATC GACTGCGTCGGCTTCCAGTCGCACTTCAACAGCGGCAGCCCCTACAACAGCAACTTCCGC ACCACACTGCAGAACTTCGCCGCCCTCGGCGTCGACGTGGCCATCACCGAGCTGGACATC CAGGGCGCCCCGGCCTCGACCTACGCCAACGTGACCAACGACTGCCTGGCCGTCTCGCGC TGCCTCGGCATCACCGTCTGGGGTGTGCGCGACAGCGACTCCTGGCGGTCGGAGCAGACG CCGTTGCTGTTCAACAACGACGGCAGCAAGAAGGCCGCGTACACCGCCGTCCTCGACGCA CTCAACGGCGGCGACTCCTCGGAGCCCCCCGCGGACGGGGGACAGATCAAGGGCGTCGGT TCGGGCCGCTGCCTCGACGTGCCCGACGCCAGCACCTCCGACGGCACCCAGCTCCAGCTG TGGGACTGCCACAGCGGCACCAACCAGCAGTGGGCCGCCACTGACGCGGGCGAGCTCAGG GTCTACGGCGACAAGTGCCTGGACGCCGCAGGCACCAGCAACGGCTCCAAGGTCCAGATC TACAGCTGCTGGGGCGGCGACAACCAGAAGTGGCGCCTCAACTCCGACGGGTCCGTCGTC GGCGTCCAGTCCGGCCTCTGCCTCGACGCCGTCGGGAACGGCACGGCCAACGGCACCCTG ATCCAGCTGTACACCTGCTCCAACGGCAGCAACCAACGCTGGACCCGCACCTGA PF00331 Glyco_hydro_10 PF00652 Ricin_B_lectin function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism BE0003071 Endo-1,4-beta-xylanase Bacillus circulans unknown Endo-1,4-beta-xylanase Involved in hydrolase activity, hydrolyzing O-glycosyl compounds Endohydrolysis of 1,4-beta-D-xylosidic linkages in xylans xlnA Cytoplasmic None 9.72 23359.0 Bacillus circulans GenBank Gene Database X07723 UniProtKB P09850 UniProt Accession XYNA_BACCI 1,4-beta-D- xylan xylanohydrolase EC 3.2.1.8 Endo-1,4-beta-xylanase precursor Xylanase >Endo-1,4-beta-xylanase MFKFKKNFLVGLSAALMSISLFSATASAASTDYWQNWTDGGGIVNAVNGSGGNYSVNWSN TGNFVVGKGWTTGSPFRTINYNAGVWAPNGNGYLTLYGWTRSPLIEYYVVDSWGTYRPTG TYKGTVKSDGGTYDIYTTTRYNAPSIDGDRTTFTQYWSVRQSKRPTGSNATITFTNHVNA WKSHGMNLGSNWAYQVMATEGYQSSGSSNVTVW >642 bp ATGTTTAAGTTTAAAAAGAATTTCTTAGTTGGATTATCGGCAGCTTTAATGAGTATTAGC TTGTTTTCGGCAACCGCCTCTGCAGCTAGCACAGACTACTGGCAAAATTGGACTGATGGG GGCGGTATAGTAAACGCTGTCAATGGGTCTGGCGGGAATTACAGTGTTAATTGGTCTAAT ACCGGAAATTTTGTTGTTGGTAAAGGTTGGACTACAGGTTCGCCATTTAGGACGATAAAC TATAATGCCGGAGTTTGGGCGCCGAATGGCAATGGATATTTAACTTTATATGGTTGGACG AGATCACCTCTCATAGAATATTATGTAGTGGATTCATGGGGTACTTATAGACCTACTGGA ACGTATAAAGGTACTGTAAAAAGTGATGGGGGTACATATGACATATATACAACTACACGT TATAACGCACCTTCCATTGATGGCGATCGCACTACTTTTACGCAGTACTGGAGTGTTCGC CAGTCGAAGAGACCAACTGGAAGCAACGCTACAATCACTTTCACGAATCATGTGAACGCA TGGAAGAGCCATGGAATGAATCTGGGCAGTAATTGGGCTTACCAAGTCATGGCGACAGAA GGATATCAAAGTAGTGGAAGTTCTAACGTAACAGTGTGGTAA PF00457 Glyco_hydro_11 function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0003072 Hydrolase Streptomyces olivaceoviridis unknown Hydrolase Involved in hydrolase activity, hydrolyzing O-glycosyl compounds Cytoplasmic None 6.5 46750.0 Streptomyces olivaceoviridis UniProtKB Q7SI98 UniProt Accession Q7SI98_STROI >Hydrolase AESTLGAAAAQSGRYFGTAIASGKLGDSAYTTIASREFNMVTAENEMKIDATEPQRGQFN FSAGDRVYNWAVQNGKQVRGHTLAWHSQQPGWMQSLSGSTLRQAMIDHINGVMGHYKGKI AQWDVVNEAFSDDGSGGRRDSNLQRTGNDWIEVAFRTARAADPAAKLCYNDYNIENWTWA KTQGVYNMVRDFKQRGVPIDCVGFQSHFNSGSPYNSNFRTTLQNFAALGVDVAITELDIQ GASSSTYAAVTNDCLAVSRCLGITVWGVRDTDSWRSGDTPLLFNGDGSKKAAYTAVLNAL NGGSSTPPPSGGGQIKGVGSGRCLDVPNASTTDGTQVQLYDCHSATNQQWTYTDAGELRV YGDKCLDAAGTGNGTKVQIYSCWGGDNQKWRLNSDGSIVGVQSGLCLDAVGGGTANGTLI QLYSCSNGSNQRWTRT PF00331 Glyco_hydro_10 PF00652 Ricin_B_lectin function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function hydrolase activity process physiological process process metabolism process macromolecule metabolism process carbohydrate metabolism BE0003073 Endo-1,4-beta-xylanase Pseudoalteromonas haloplanktis unknown Endo-1,4-beta-xylanase Involved in catalytic activity xyl Cytoplasmic None 8.67 48407.0 Pseudoalteromonas haloplanktis GenBank Gene Database AJ427921 UniProtKB Q8RJN8 UniProt Accession Q8RJN8_PSEHA EC 3.2.1.8 Endo-1,4-beta-xylanase precursor >Endo-1,4-beta-xylanase MKVFFKITTLLLILISYQSLAAFNNNPSSVGAYSSGTYRNLAQEMGKTNIQQKVNSTFDN MFGYNNTQQLYYPYTENGVYKAHYIKAINPDEGDDIRTEGQSWGMTAAVMLNKQEEFDNL WRFAKAYQKNPDNHPDAKKQGVYAWKLKLNQNGFVYKVDEGPAPDGEEYFAFALLNASAR WGNSGEFNYYNDAITMLNTIKNKLMENQIIRFSPYIDNLTDPSYHIPAFYDYFANNVTNQ ADKNYWRQVATKSRTLLKNHFTKVSGSPHWNLPTFLSRLDGSPVIGYIFNGQANPGQWYE FDAWRVIMNVGLDAHLMGAQAWHKSAVNKALGFLSYAKTNNSKNCYEQVYSYGGAQNRGC AGEGQKAANAVALLASTNAGQANEFFNEFWSLSQPTGDYRYYNGSLYMLAMLHVSGNFKF YNNTFN >1281 bp ATGAAAGTATTTTTTAAAATAACAACTTTATTGTTAATACTAATAAGCTATCAATCACTT GCTGCATTTAATAATAACCCATCGAGTGTAGGCGCCTACAGTTCAGGGACATACCGTAAC CTCGCACAAGAAATGGGTAAAACAAATATACAGCAAAAGGTGAATAGTACTTTTGACAAT ATGTTTGGCTATAACAACACACAACAACTTTACTACCCGTACACCGAAAACGGTGTTTAT AAAGCACACTACATAAAAGCAATTAACCCAGACGAAGGCGACGATATAAGAACAGAAGGG CAATCGTGGGGAATGACCGCCGCTGTCATGCTTAATAAACAAGAAGAATTTGATAACCTA TGGCGCTTTGCAAAAGCGTATCAAAAAAATCCAGACAATCACCCTGATGCTAAAAAACAA GGCGTTTACGCGTGGAAACTAAAGCTTAATCAAAACGGCTTTGTTTATAAAGTGGATGAG GGCCCCGCTCCCGATGGCGAAGAGTACTTTGCGTTTGCACTACTTAATGCCTCTGCTCGT TGGGGGAATTCGGGTGAGTTTAACTACTACAACGATGCCATTACCATGTTAAACACAATT AAAAATAAGCTGATGGAAAACCAAATAATCCGCTTTTCACCTTACATTGATAACCTAACA GACCCTTCTTACCATATACCTGCGTTTTACGACTACTTTGCAAATAACGTAACTAACCAA GCAGACAAAAATTACTGGCGACAAGTAGCCACAAAAAGTAGAACCTTACTTAAAAACCAT TTTACAAAAGTAAGTGGTAGCCCGCATTGGAACTTACCTACATTTTTATCGCGCTTAGAT GGCAGCCCTGTTATTGGCTACATTTTTAACGGCCAAGCAAACCCAGGTCAATGGTATGAA TTTGATGCATGGCGCGTAATTATGAATGTGGGTTTAGACGCGCATTTAATGGGTGCTCAA GCGTGGCATAAAAGTGCAGTTAATAAAGCACTGGGCTTTTTAAGTTATGCAAAAACAAAC AACAGTAAAAACTGTTACGAGCAAGTGTATTCGTACGGTGGAGCGCAAAACAGAGGCTGT GCAGGCGAAGGTCAAAAAGCCGCGAATGCAGTAGCGTTACTTGCTTCAACAAATGCTGGG CAAGCAAATGAGTTTTTTAACGAATTTTGGTCTTTATCGCAACCAACGGGTGACTACCGT TACTATAATGGTTCGTTATATATGTTAGCTATGCTGCATGTATCGGGCAATTTTAAGTTT TATAACAACACGTTTAATTAA PF01270 Glyco_hydro_8 function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism BE0004338 Lactase-phlorizin hydrolase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lactase-phlorizin hydrolase Carbohydrate transport and metabolism LPH splits lactose in the small intestine LCT 2q21 Apical cell membrane 1883-1901 6.3 218570.8 Human HUGO Gene Nomenclature Committee (HGNC) GNC:6530 GeneCards LCT GenBank Gene Database X07994 GenBank Protein Database 34400 UniProtKB P09848 UniProt Accession LPH_HUMAN Lactase Lactase-glycosylceramidase Phlorizin hydrolase >Lactase-phlorizin hydrolase MELSWHVVFIALLSFSCWGSDWESDRNFISTAGPLTNDLLHNLSGLLGDQSSNFVAGDKD MYVCHQPLPTFLPEYFSSLHASQITHYKVFLSWAQLLPAGSTQNPDEKTVQCYRRLLKAL KTARLQPMVILHHQTLPASTLRRTEAFADLFADYATFAFHSFGDLVGIWFTFSDLEEVIK ELPHQESRASQLQTLSDAHRKAYEIYHESYAFQGGKLSVVLRAEDIPELLLEPPISALAQ DTVDFLSLDLSYECQNEASLRQKLSKLQTIEPKVKVFIFNLKLPDCPSTMKNPASLLFSL FEAINKDQVLTIGFDINEFLSCSSSSKKSMSCSLTGSLALQPDQQQDHETTDSSPASAYQ RVWEAFANQSRAERDAFLQDTFPEGFLWGASTGAFNVEGGWAEGGRGVSIWDPRRPLNTT EGQATLEVASDSYHKVASDVALLCGLRAQVYKFSISWSRIFPMGHGSSPSLPGVAYYNKL IDRLQDAGIEPMATLFHWDLPQALQDHGGWQNESVVDAFLDYAAFCFSTFGDRVKLWVTF HEPWVMSYAGYGTGQHPPGISDPGVASFKVAHLVLKAHARTWHHYNSHHRPQQQGHVGIV LNSDWAEPLSPERPEDLRASERFLHFMLGWFAHPVFVDGDYPATLRTQIQQMNRQCSHPV AQLPEFTEAEKQLLKGSADFLGLSHYTSRLISNAPQNTCIPSYDTIGGFSQHVNHVWPQT SSSWIRVVPWGIRRLLQFVSLEYTRGKVPIYLAGNGMPIGESENLFDDSLRVDYFNQYIN EVLKAIKEDSVDVRSYIARSLIDGFEGPSGYSQRFGLHHVNFSDSSKSRTPRKSAYFFTS IIEKNGFLTKGAKRLLPPNTVNLPSKVRAFTFPSEVPSKAKVVWEKFSSQPKFERDLFYH GTFRDDFLWGVSSSAYQIEGAWDADGKGPSIWDNFTHTPGSNVKDNATGDIACDSYHQLD ADLNMLRALKVKAYRFSISWSRIFPTGRNSSINSHGVDYYNRLINGLVASNIFPMVTLFH WDLPQALQDIGGWENPALIDLFDSYADFCFQTFGDRVKFWMTFNEPMYLAWLGYGSGEFP PGVKDPGWAPYRIAHAVIKAHARVYHTYDEKYRQEQKGVISLSLSTHWAEPKSPGVPRDV EAADRMLQFSLGWFAHPIFRNGDYPDTMKWKVGNRSELQHLATSRLPSFTEEEKRFIRAT ADVFCLNTYYSRIVQHKTPRLNPPSYEDDQEMAEEEDPSWPSTAMNRAAPWGTRRLLNWI KEEYGDIPIYITENGVGLTNPNTEDTDRIFYHKTYINEALKAYRLDGIDLRGYVAWSLMD NFEWLNGYTVKFGLYHVDFNNTNRPRTARASARYYTEVITNNGMPLAREDEFLYGRFPEG FIWSAASAAYQIEGAWRADGKGLSIWDTFSHTPLRVENDAIGDVACDSYHKIAEDLVTLQ NLGVSHYRFSISWSRILPDGTTRYINEAGLNYYVRLIDTLLAASIQPQVTIYHWDLPQTL QDVGGWENETIVQRFKEYADVLFQRLGDKVKFWITLNEPFVIAYQGYGYGTAAPGVSNRP GTAPYIVGHNLIKAHAEAWHLYNDVYRASQGGVISITISSDWAEPRDPSNQEDVEAARRY VQFMGGWFAHPIFKNGDYNEVMKTRIRDRSLAAGLNKSRLPEFTESEKRRINGTYDFFGF NHYTTVLAYNLNYATAISSFDADRGVASIADRSWPDSGSFWLKMTPFGFRRILNWLKEEY NDPPIYVTENGVSQREETDLNDTARIYYLRTYINEALKAVQDKVDLRGYTVWSAMDNFEW ATGFSERFGLHFVNYSDPSLPRIPKASAKFYASVVRCNGFPDPATGPHACLHQPDAGPTI SPVRQEEVQFLGLMLGTTEAQTALYVLFSLVLLGVCGLAFLSYKYCKRSKQGKTQRSQQE LSPVSSF >5784 bp ATGGAGCTGTCTTGGCATGTAGTCTTTATTGCCCTGCTAAGTTTTTCATGCTGGGGGTCA GACTGGGAGTCTGATAGAAATTTCATTTCCACCGCTGGTCCTCTAACCAATGACTTGCTG CACAACCTGAGTGGTCTCCTGGGAGACCAGAGTTCTAACTTTGTAGCAGGGGACAAAGAC ATGTATGTTTGTCACCAGCCACTGCCCACTTTCCTGCCAGAATACTTCAGCAGTCTCCAT GCCAGTCAGATCACCCATTATAAGGTATTTCTGTCATGGGCACAGCTCCTCCCAGCAGGA AGCACCCAGAATCCAGACGAGAAAACAGTGCAGTGCTACCGGCGACTCCTCAAGGCCCTC AAGACTGCACGGCTTCAGCCCATGGTCATCCTGCACCACCAGACCCTCCCTGCCAGCACC CTCCGGAGAACCGAAGCCTTTGCTGACCTCTTCGCCGACTATGCCACATTCGCCTTCCAC TCCTTCGGGGACCTAGTTGGGATCTGGTTCACCTTCAGTGACTTGGAGGAAGTGATCAAG GAGCTTCCCCACCAGGAATCAAGAGCGTCACAACTCCAGACCCTCAGTGATGCCCACAGA AAAGCCTATGAGATTTACCACGAAAGCTATGCTTTTCAGGGCGGAAAACTCTCTGTTGTC CTGCGAGCTGAAGATATCCCGGAGCTCCTGCTAGAACCACCCATATCTGCGCTTGCCCAG GACACGGTCGATTTCCTCTCTCTTGATTTGTCTTATGAATGCCAAAATGAGGCAAGTCTG CGGCAGAAGCTGAGTAAATTGCAGACCATTGAGCCAAAAGTGAAAGTTTTCATCTTCAAC CTAAAACTCCCAGACTGCCCCTCCACCATGAAGAACCCAGCCAGTCTGCTCTTCAGCCTT TTTGAAGCCATAAATAAAGACCAAGTGCTCACCATTGGGTTTGATATTAATGAGTTTCTG AGTTGTTCATCAAGTTCCAAGAAAAGCATGTCTTGTTCTCTGACTGGCAGCCTGGCCCTT CAGCCTGACCAGCAGCAGGACCACGAGACCACGGACTCCTCTCCTGCCTCTGCCTATCAG AGAGTCTGGGAAGCATTTGCCAATCAGTCCAGAGCGGAAAGGGATGCCTTCCTGCAGGAT ACTTTCCCTGAAGGCTTCCTCTGGGGTGCCTCCACAGGAGCCTTTAACGTGGAAGGAGGC TGGGCCGAGGGTGGGAGAGGGGTGAGCATCTGGGATCCACGCAGGCCCCTGAACACCACT GAGGGCCAAGCGACGCTGGAGGTGGCCAGCGACAGTTACCACAAGGTAGCCTCTGACGTC GCCCTGCTTTGCGGCCTCCGGGCTCAGGTGTACAAGTTCTCCATCTCCTGGTCCCGGATC TTCCCCATGGGGCACGGGAGCAGCCCCAGCCTCCCAGGCGTTGCCTACTACAACAAGCTG ATTGACAGGCTACAGGATGCGGGCATCGAGCCCATGGCCACGCTGTTCCACTGGGACCTG CCTCAGGCCCTGCAGGATCATGGTGGATGGCAGAATGAGAGCGTGGTGGATGCCTTCCTG GACTATGCGGCCTTCTGCTTCTCCACATTTGGGGACCGTGTGAAGCTGTGGGTGACCTTC CATGAGCCGTGGGTGATGAGCTACGCAGGCTATGGCACCGGCCAGCACCCTCCCGGCATC TCTGACCCAGGAGTGGCCTCTTTTAAGGTGGCTCACTTGGTCCTCAAGGCTCATGCCAGA ACTTGGCACCACTACAACAGCCATCATCGCCCACAGCAGCAGGGGCACGTGGGCATTGTG CTGAACTCAGACTGGGCAGAACCCCTGTCTCCAGAGAGGCCTGAGGACCTGAGAGCCTCT GAGCGCTTCTTGCACTTCATGCTGGGCTGGTTTGCACACCCCGTCTTTGTGGATGGAGAC TACCCAGCCACCCTGAGGACCCAGATCCAACAGATGAACAGACAGTGCTCCCATCCTGTG GCTCAACTCCCCGAGTTCACAGAGGCAGAGAAGCAGCTCCTGAAAGGCTCTGCTGATTTT CTGGGTCTGTCGCATTACACCTCCCGCCTCATCAGCAACGCCCCACAAAACACCTGCATC CCTAGCTATGATACCATTGGAGGCTTCTCCCAACACGTGAACCATGTGTGGCCCCAGACC TCATCCTCTTGGATTCGTGTGGTGCCCTGGGGGATAAGGAGGCTGTTGCAGTTTGTATCC CTGGAATACACAAGAGGAAAAGTTCCAATATACCTTGCCGGGAATGGCATGCCCATAGGG GAAAGTGAAAATCTCTTTGATGATTCCTTAAGAGTAGACTACTTCAATCAATATATCAAT GAGGTGCTCAAGGCTATCAAGGAAGACTCTGTGGATGTTCGTTCCTACATTGCTCGTTCC CTCATTGATGGCTTCGAAGGCCCTTCTGGTTACAGCCAGCGGTTTGGCCTGCACCACGTC AACTTCAGCGACAGCAGCAAGTCAAGGACTCCCAGGAAATCTGCCTACTTTTTCACTAGC ATCATAGAAAAGAACGGTTTCCTCACCAAGGGGGCAAAAAGACTGCTACCACCTAATACA GTAAACCTCCCCTCCAAAGTCAGAGCCTTCACTTTTCCATCTGAGGTGCCCTCCAAGGCT AAAGTCGTTTGGGAAAAGTTCTCCAGCCAACCCAAGTTCGAAAGAGATTTGTTCTACCAC GGGACGTTTCGGGATGACTTTCTGTGGGGCGTGTCCTCTTCCGCTTATCAGATTGAAGGC GCGTGGGATGCCGATGGCAAAGGCCCCAGCATCTGGGATAACTTTACCCACACACCAGGG AGCAATGTGAAAGACAATGCCACTGGAGACATCGCCTGTGACAGCTATCACCAGCTGGAT GCCGATCTGAATATGCTCCGAGCTTTGAAGGTGAAGGCCTACCGCTTCTCTATCTCCTGG TCTCGGATTTTCCCAACTGGGAGAAACAGCTCTATCAACAGTCATGGGGTTGATTATTAC AACAGGCTGATCAATGGCTTGGTGGCAAGCAACATCTTTCCCATGGTGACATTGTTCCAT TGGGACCTGCCCCAGGCCCTCCAGGATATCGGAGGCTGGGAGAATCCTGCCTTGATTGAC TTGTTTGACAGCTACGCAGACTTTTGTTTCCAGACCTTTGGTGATAGAGTCAAGTTTTGG ATGACTTTTAATGAGCCCATGTACCTGGCATGGCTAGGTTATGGCTCAGGGGAATTTCCC CCAGGGGTGAAGGACCCAGGCTGGGCACCATATAGGATAGCCCACACCGTCATCAAAGCC CATGCCAGAGTCTATCACACGTACGATGAGAAATACAGGCAGGAGCAGAAGGGGGTCATC TCGCTGAGCCTCAGTACACACTGGGCAGAGCCCAAGTCACCAGGGGTCCCCAGAGATGTG GAAGCCGCTGACCGAATGCTGCAGTTCTCCCTGGGCTGGTTTGCTCACCCCATTTTTAGA AACGGAGACTATCCTGACACCATGAAGTGGAAAGTGGGGAACAGGAGTGAACTGCAGCAC TTAGCCACCTCCCGCCTGCCAAGCTTCACTGAGGAAGAGAAGAGGTTCATCAGGGCGACG GCCGACGTCTTCTGCCTCAACACGTACTACTCCAGAATCGTGCAGCACAAAACACCCAGG CTAAACCCACCCTCCTACGAAGACGACCAGGAGATGGCTGAGGAGGAGGACCCTTCGTGG CCTTCCACGGCAATGAACAGAGCTGCGCCCTGGGGGACGCGAAGGCTGCTGAACTGGATC AAGGAAGAGTATGGTGACATCCCCATTTACATCACCGAAAACGGAGTGGGGCTGACCAAT CCGAACACGGAGGATACTGATAGGATATTTTACCACAAAACCTACATCAATGAGGCTTTG AAAGCCTACAGGCTCGATGGTATAGACCTTCGAGGGTATGTCGCCTGGTCTCTGATGGAC AACTTTGAGTGGCTAAATGGCTACACGGTCAAGTTTGGACTGTACCATGTTGATTTCAAC AACACGAACAGGCCTCGCACAGCAAGAGCCTCCGCCAGGTACTACACAGAGGTCATTACC AACAACGGCATGCCACTGGCCAGGGAGGATGAGTTTCTGTACGGACGGTTTCCTGAGGGC TTCATCTGGAGTGCAGCTTCTGCTGCATATCAGATTGAAGGTGCGTGGAGAGCAGATGGC AAAGGACTCAGCATTTGGGACACGTTTTCTCACACACCACTGAGGGTTGAGAACGATGCC ATTGGAGACGTGGCCTGTGACAGTTATCACAAGATTGCTGAGGATCTGGTCACCCTGCAG AACCTGGGTGTGTCCCACTACCGTTTTTCCATCTCCTGGTCTCGCATCCTCCCTGATGGA ACCACCAGGTACATCAATGAAGCGGGCCTGAACTACTACGTGAGGCTCATCGATACACTG CTGGCCGCCAGCATCCAGCCCCAGGTGACCATTTACCACTGGGACCTACCACAGACGCTC CAAGATGTAGGAGGCTGGGAGAATGAGACCATCGTGCAGCGGTTTAAGGAGTATGCAGAT GTGCTCTTCCAGAGGCTGGGAGACAAGGTGAAGTTTTGGATCACGTTGAATGAGCCCTTT GTCATTGCTTACCAGGGCTATGGCTACGGAACAGCAGCTCCAGGAGTCTCCAATAGGCCT GGCACTGCCCCCTACATTGTTGGCCACAATCTAATAAAGGCTCATGCTGAGGCCTGGCAT CTGTACAACGATGTGTACCGCGCCAGTCAAGGTGGCGTGATTTCCATCACCATCAGCAGT GACTGGGCTGAACCCAGAGATCCCTCTAACCAGGAGGATGTGGAGGCAGCCAGGAGATAT GTTCAGTTCATGGGAGGCTGGTTTGCACATCCTATTTTCAAGAATGGAGATTACAATGAG GTGATGAAGACGCGGATCCGTGACAGGAGCTTGGCTGCAGGCCTCAACAAGTCTCGGCTG CCAGAATTTACAGAGAGTGAGAAGAGGAGGATCAACGGCACCTATGACTTTTTTGGGTTC AATCACTACACCACTGTCCTCGCCTACAACCTCAACTATGCCACTGCCATCTCTTCTTTT GATGCAGACAGAGGAGTTGCTTCCATCGCAGATCGCTCGTGGCCAGACTCTGGCTCCTTC TGGCTGAAGATGACGCCTTTTGGCTTCAGGAGGATCCTGAACTGGTTAAAGGAGGAATAC AATGACCCTCCAATTTATGTCACAGAGAATGGAGTGTCCCAGCGGGAAGAAACAGACCTC AATGACACTGCAAGGATCTACTACCTTCGGACTTACATCAATGAGGCCCTCAAAGCTGTG CAGGACAAGGTGGACCTTCGAGGATACACAGTTTGGAGTGCGATGGACAATTTTGAGTGG GCCACAGGCTTTTCAGAGAGATTTGGTCTGCATTTTGTGAACTACAGTGACCCTTCTCTG CCAAGGATCCCCAAAGCATCAGCGAAGTTCTACGCCTCTGTGGTCCGATGCAATGGCTTC CCTGACCCCGCTACAGGGCCTCACGCTTGTCTCCACCAGCCAGATGCTGGACCCACCATC AGCCCCGTGAGACAGGAGGAGGTGCAGTTCCTGGGGCTAATGCTCGGCACCACAGAAGCA CAGACAGCTTTGTACGTTCTCTTTTCTCTTGTGCTTCTTGGAGTCTGTGGCTTGGCATTT CTGTCATACAAGTACTGCAAGCGCTCTAAGCAAGGGAAAACACAACGAAGCCAACAGGAA TTGAGCCCGGTGTCTTCATTCTGA PF00232 Glyco_hydro_1 function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0002828 Endoxylanase Cellvibrio mixtus unknown Endoxylanase Involved in hydrolase activity, hydrolyzing O-glycosyl compounds xynC Cytoplasmic None 7.89 42914.0 Cellvibrio mixtus GenBank Gene Database AF049493 UniProtKB O68541 UniProt Accession O68541_9GAMM >Endoxylanase MNLSRRQLLALTSAGIAMGQASKLAAATKAAEQTGLKSAYKDNFLIGAALNATIASGADE RLNTLIAKEFNSITPENCMKWGVLRDAQGQWNWKDADAFVAFGTKHNLHMVGHTLVWHSQ IHDEVFKNADGSYISKAALQKKMEEHITTLAGRYKGKLAAWDVVNEAVGDDLKMRDSHWY KIMGDDFIYNAFTLANEVDPKAHLMYNDYNIERTGKREATVEMIERLQKRGMPIHGLGIQ GHLGIDTPPIAEIEKSIIAFAKLGLRVHFTELDVDVLPSVWELPVAEVSTRFEYKPERDP YTKGLPQEMQDKLAKRYEDLFKLFIKHSDKIDRATFWGVSDDASWLNGFPIPGRTNYPLL FDRKLQPKDAYFRLLDLKR >1140 bp ATGAATCTTTCACGTCGGCAACTTCTCGCACTAACCAGTGCGGGCATCGCGATGGGCCAA GCCAGCAAGCTTGCGGCAGCAACCAAAGCGGCGGAGCAAACCGGGCTTAAAAGTGCCTAC AAGGATAACTTTTTAATCGGCGCCGCACTCAATGCGACTATTGCGAGCGGTGCGGATGAA CGCCTTAATACCTTGATTGCCAAAGAGTTTAATTCAATTACGCCAGAAAACTGCATGAAA TGGGGTGTATTGCGCGATGCCCAAGGCCAGTGGAATTGGAAAGACGCCGATGCATTTGTT GCATTTGGCACCAAACACAATCTGCACATGGTCGGCCACACCTTGGTATGGCACAGCCAG ATCCACGATGAAGTATTTAAAAACGCCGATGGTAGTTACATCAGCAAAGCTGCGTTGCAG AAAAAAATGGAAGAGCACATCACCACCCTCGCGGGCCGCTATAAAGGCAAACTTGCCGCC TGGGATGTAGTGAATGAAGCGGTGGGCGATGATTTGAAAATGCGTGACAGCCATTGGTAC AAGATTATGGGCGATGATTTTATCTACAACGCCTTTACCCTTGCCAATGAAGTCGACCCC AAAGCGCACTTGATGTACAACGATTACAACATTGAACGCACCGGCAAACGCGAAGCAACA GTGGAAATGATCGAGCGCTTGCAAAAACGCGGCATGCCGATTCACGGTTTAGGAATTCAA GGACATTTGGGAATAGATACTCCGCCTATTGCCGAGATCGAAAAGAGTATTATCGCCTTC GCCAAATTGGGCCTGCGCGTGCACTTCACCGAGCTGGATGTAGACGTACTGCCTTCGGTA TGGGAACTGCCGGTAGCTGAAGTTTCTACCCGCTTTGAATACAAACCCGAGCGCGACCCC TATACCAAAGGTTTGCCGCAGGAAATGCAAGACAAATTGGCAAAACGCTACGAAGATTTA TTCAAATTATTTATCAAACACAGCGATAAAATCGACCGCGCCACCTTCTGGGGTGTAAGC GATGACGCAAGCTGGCTCAACGGCTTCCCGATTCCCGGTCGCACCAACTACCCACTGTTG TTTGATCGCAAACTACAACCGAAAGACGCTTACTTCCGTTTACTGGATTTAAAACGTTAA PF00331 Glyco_hydro_10 function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function catalytic activity function hydrolase activity process physiological process process metabolism process macromolecule metabolism process carbohydrate metabolism BE0001847 Beta-amylase Bacillus cereus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-amylase Involved in beta-amylase activity Hydrolysis of 1,4-alpha-D-glucosidic linkages in polysaccharides so as to remove successive maltose units from the non-reducing ends of the chains spoII Cytoplasmic None 6.72 61629.0 Bacillus cereus GenBank Gene Database AB024519 GenBank Protein Database 4520330 UniProtKB P36924 UniProt Accession AMYB_BACCE 1,4-alpha-D-glucan maltohydrolase Beta-amylase precursor EC 3.2.1.2 >Beta-amylase precursor MKNQFQYCCIVILSVVMLFVSLLIPQASSAAVNGKGMNPDYKAYLMAPLKKIPEVTNWET FENDLRWAKQNGFYAITVDFWWGDMEKNGDQQFDFSYAQRFAQSVKNAGMKMIPIISTHQ CGGNVGDDCNVPIPSWVWNQKSDDSLYFKSETGTVNKETLNPLASDVIRKEYGELYTAFA AAMKPYKDVIAKIYLSGGPAGELRYPSYTTSDGTGYPSRGKFQAYTEFAKSKFRLWVLNK YGSLNEVNKAWGTKLISELAILPPSDGEQFLMNGYLSMYGKDYLEWYQGILENHTKLIGE LAHNAFDTTFQVPIGAKIAGVHWQYNNPTIPHGAEKPAGYNDYSHLLDAFKSAKLDVTFT CLEMTDKGSYPEYSMPKTLVQNIATLANEKGIVLNGENALSIGNEEEYKRVAEMAFNYNF AGFTLLRYQDVMYNNSLMGKFKDLLGVTPVMQTIVVKNVPTTIGDTVYITGNRAELGSWD TKQYPIQLYYDSHSNDWRGNVVLPAERNIEFKAFIKSKDGTVKSWQTIQQSWNPVPLKTT SHTSSW >1641 bp ATGAAAAATCAGTTTCAATATTGTTGTATTGTCATTTTGTCTGTAGTGATGTTATTTGTA TCATTATTAATTCCGCAAGCGAGTTCGGCAGCTGTAAATGGAAAAGGAATGAATCCAGAT TACAAAGCATATTTAATGGCGCCATTAAAAAAGATACCGGAAGTAACAAATTGGGAGACA TTTGAAAATGATTTACGATGGGCAAAACAAAATGGTTTTTATGCTATTACAGTTGATTTT TGGTGGGGGGATATGGAAAAGAACGGAGATCAGCAATTTGATTTTTCATACGCACAGCGC TTTGCTCAATCGGTAAAAAATGCAGGTATGAAAATGATTCCTATTATTTCCACACATCAG TGCGGTGGAAATGTTGGGGATGATTGCAATGTACCAATTCCTTCATGGGTTTGGAATCAA AAATCCGATGATAGCCTTTATTTTAAGTCTGAAACAGGAACTGTCAATAAAGAAACATTA AATCCACTTGCTTCAGATGTAATTCGAAAGGAATATGGTGAACTATATACAGCATTCGCA GCAGCTATGAAACCGTATAAAGATGTAATTGCAAAAATATATTTATCTGGAGGACCAGCT GGTGAACTAAGATATCCTTCATATACAACTTCCGATGGGACAGGATATCCCTCACGTGGA AAGTTTCAAGCGTATACAGAGTTTGCAAAATCTAAATTTCGTTTATGGGTATTAAATAAA TATGGTTCTCTAAATGAAGTGAATAAAGCATGGGGCACGAAACTGATTTCAGAGTTAGCA ATTTTACCACCAAGCGATGGGGAACAATTCTTAATGAATGGATATCTTTCTATGTATGGA AAAGACTATTTAGAATGGTATCAGGGCATCTTGGAAAATCATACAAAATTAATTGGTGAA TTAGCACATAACGCATTTGACACAACTTTCCAAGTACCAATTGGTGCAAAAATTGCAGGC GTACATTGGCAATATAATAACCCAACAATACCTCATGGAGCTGAAAAGCCTGCAGGGTAT AATGATTATAGCCATTTACTTGATGCTTTCAAAAGTGCAAAGCTAGATGTAACATTTACT TGCTTAGAAATGACAGATAAAGGTAGTTATCCGGAATATTCAATGCCAAAAACATTGGTA CAAAATATTGCAACATTAGCCAATGAAAAGGGAATTGTATTAAACGGTGAAAATGCTTTA AGTATCGGAAATGAAGAAGAGTATAAAAGAGTTGCAGAAATGGCTTTCAATTATAATTTT GCTGGATTTACGTTACTTCGTTATCAAGATGTAATGTATAACAATTCATTAATGGGGAAA TTTAAAGATTTATTAGGTGTAACCCCTGTTATGCAAACGATTGTAGTAAAAAATGTTCCT ACAACAATAGGAGATACTGTTTATATTACTGGGAATCGTGCGGAATTAGGAAGTTGGGAC ACAAAACAGTATCCAATTCAATTATATTATGATTCTCATAGTAATGATTGGAGAGGAAAT GTTGTGTTGCCAGCTGAAAGAAATATAGAATTTAAAGCATTTATTAAAAGTAAAGATGGA ACGGTTAAATCATGGCAAACAATACAACAAAGTTGGAATCCAGTGCCACTAAAGACTACC TCTCATACAAGTAGTTGGTAA PF00686 CBM_20 PF01373 Glyco_hydro_14 function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function amylase activity function beta-amylase activity function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process polysaccharide metabolism process polysaccharide catabolism process physiological process "
drug:alprazolam lingual spray	"Alprazolam lingual spray is developed by NovaDel Pharma Inc. which is engaged in the development of novel drug delivery systems for prescription and over-the-counter drugs. NovaDel's vision for an alprazolam lingual spray is one that could be used by patients prone to suffering from anxiety in the face of certain predictable stimuli (e.g., closed-in spaces, airplane flight, public speaking, etc.). Such patients could successfully navigate such settings by dosing just prior to the event or at the moment when they encounter such a situation."
drug:anecortave acetate	"Anecortave acetate (Retaane) is an analog of cortisol acetate; among the modifications to the steroid are the removal of the 11ß hydroxyl OH group and an addition of a 21-acetate group. As a result of these modifications, anecortave acetate lacks the typical antiinflammatory and immunosuppressive properties of glucocorticoids.Alcon Inc. is developing and marketing Retaane."
drug:anti-alpha5Beta1-integrin antibody	"Integrins are important adhesion molecules that regulate tumor and endothelial cell survival, proliferation and migration. The integrin alpha5beta1 has been shown to play a critical role during angiogenesis. anti-alpha5beta1 integrin antibody inhibits angiogenesis, including vessel formation induced by vascular endothelial growth factor (VEGF), basic fibroblast growth factor (bFGF), as well as other pro-angiogenic growth factors."
drug:atamestane-plus-toremifene	"Atamestane plus toremifene slows disease progression as well as letrozole does in postmenopausal women with advanced receptor-positive breast cancer."
drug:autologous activated macrophage therapy	"Autologous activated macrophage therapy is used to treat patients with acute complete spinal cord injury."
drug:autologous fibroblast transplant	"Autologous fibroblast transplant is an innovative cellular processing system which creates a natural, living cell therapy. By multiplying a patient’s own collagen-producing cells or fibroblasts into tens of millions of new cells, a personalized treatment is created which is then returned to the patient’s skin. This treatment, known as the Isolagen Therapy™, is designed to improve skin damage caused by the normal effects of aging, sun damage, acne and burns."
drug:autologousadipose stem cell therapy	"Cellerix has developed an autologous adipose stem cell therapy for the treatment of fistulas. This drug has shown safety and preliminary efficacy in phase I studies. However autologous adipose stem cell therapy autologous is also a promising therapeutic approach to overcome the current disadvantages of corneal transplantation."
drug:benzyl (2-oxopropyl)carbamate	" experimental This compound belongs to the benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyloxycarbonyls Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzyloxycarbonyls Benzylethers Ketones Carbamic Acids and Derivatives Ethers Enolates Polyamines carbamic acid derivative ketone polyamine ether enolate amine carbonyl group organonitrogen compound logP 0.89 ALOGPS logS -2.7 ALOGPS Water Solubility 3.98e-01 g/l ALOGPS logP 1.34 ChemAxon IUPAC Name benzyl N-(2-oxopropyl)carbamate ChemAxon Traditional IUPAC Name benzyl N-(2-oxopropyl)carbamate ChemAxon Molecular Weight 207.2258 ChemAxon Monoisotopic Weight 207.089543287 ChemAxon SMILES CC(=O)CNC(=O)OCC1=CC=CC=C1 ChemAxon Molecular Formula C11H13NO3 ChemAxon InChI InChI=1S/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14) ChemAxon InChIKey InChIKey=GVRXLHLFAABVLJ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 55.4 ChemAxon Refractivity 55.23 ChemAxon Polarizability 21.7 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.78 ChemAxon pKa (strongest basic) -7.6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 22747857 PubChem Substance 99443764 ChemSpider 11624889 PDB 959 BE0003801 Replicase polyprotein 1ab SARS-CoV # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Replicase polyprotein 1ab rep SARS-CoV UniProtKB P0C6X7 UniProt Accession R1AB_CVHSA "
drug:beta alethine	"Beta alethine is studied in the treatment of cancer. It belongs to a family of chemicals called disulfides. It is a low molecular weight disulfide that has been shown to exhibit in vivo antitumor activity in murine myeloma and melanoma models."
drug:beta-D-Ribopyranose	" experimental This compound belongs to the hexoses. These are monosaccharides in which the sugar unit is a hexose. Hexoses Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Monosaccharides Oxanes Secondary Alcohols 1,2-Diols Hemiacetals Polyamines oxane hemiacetal polyol 1,2-diol secondary alcohol polyamine ether alcohol logP -2.6 ALOGPS logS 0.91 ALOGPS Water Solubility 1.22e+03 g/l ALOGPS logP -2.3 ChemAxon IUPAC Name (2R,3R,4R,5R)-oxane-2,3,4,5-tetrol ChemAxon Traditional IUPAC Name β-D-ribopyranose ChemAxon Molecular Weight 150.1299 ChemAxon Monoisotopic Weight 150.05282343 ChemAxon SMILES O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O ChemAxon Molecular Formula C5H10O5 ChemAxon InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 ChemAxon InChIKey InChIKey=SRBFZHDQGSBBOR-TXICZTDVSA-N ChemAxon Polar Surface Area (PSA) 90.15 ChemAxon Refractivity 29.96 ChemAxon Polarizability 13.23 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 11.31 ChemAxon pKa (strongest basic) -3.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 27476 PDB RIP BE0001940 D-ribose-binding periplasmic protein Escherichia coli (strain K12) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown D-ribose-binding periplasmic protein Carbohydrate transport and metabolism Involved in the high-affinity D-ribose membrane transport system and also serves as the primary chemoreceptor for chemotaxis rbsB Periplasm None 7.76 30951.0 Escherichia coli (strain K12) GenBank Gene Database K00511 GenBank Protein Database 147519 UniProtKB P02925 UniProt Accession RBSB_ECOLI D-ribose-binding periplasmic protein precursor >D-ribose-binding periplasmic protein precursor MNMKKLATLVSAVALSATVSANAMAKDTIALVVSTLNNPFFVSLKDGAQKEADKLGYNLV VLDSQNNPAKELANVQDLTVRGTKILLINPTDSDAVGNAVKMANQANIPVITLDRQATKG EVVSHIASDNVLGGKIAGDYIAKKAGEGAKVIELQGIAGTSAARERGEGFQQAVAAHKFN VLASQPADFDRIKGLNVMQNLLTAHPDVQAVFAQNDEMALGALRALQTAGKSDVMVVGFD GTPDGEKAVNDGKLAATIAQLPDQIGAKGVETADKVLKGEKVQAKYPVDLKLVVKQ >891 bp ATGAACATGAAAAAACTGGCTACCCTGGTTTCCGCTGTTGCGCTAAGCGCCACCGTCAGT GCGAATGCGATGGCAAAAGACACCATCGCGCTGGTGGTCTCCACGCTTAACAACCCGTTT TTTGTATCGCTGAAAGATGGCGCGCAGAAAGAGGCGGATAAACTTGGCTATAACTTGGTG GTGCTGGACTCCCAGAACAACCCGGCGAAAGAGCTGGCGAACGTGCAGGACTTAACCGTT CGCGGCACAAAAATCCTGCTGATTAACCCGACCGACTCCGACGCAGTGGGTAATGCTGTG AAGATGGCTAACCAAGCGAACATCCCGGTTATCACTCTTGACCGCCAAGCAACGAAAGGT GAAGTGGTGAGCCACATTGCTTCTGATAACGTACTGGGCGGCAAAATCGCTGGTGATTAC ATCGCGAAGAAAGCGGGTGAAGGTGCAAAAGTTATCGAGCTGCAAGGCATTGCTGGTACA TCCGCAGCCCGTGAACGTGGCGAAGGCTTCCAGCAGGCCGTTGCTGCTCACAAGTTTAAT GTTCTTGCCAGCCAGCCAGCAGATTTTGATCGCATTAAAGGTTTGAACGTAATGCAGAAC CTGTTGACCGCTCATCCGGATGTTCAGGCTGTATTCGCGCAGAATGATGAAATGGCGCTG GGGGCGCTGCGCGCACTGCAAACTGCCGGTAAATCGGATGTGATGGTCGTCGGATTTGAC GGTACACCGGATGGCGAAAAAGCGGTGAATGATGGCAAACTGGCAGCGACTATCGCTCAG CTACCCGATCAGATTGGCGCGAAAGGCGTCGAAACCGCAGATAAAGTGCTGAAAGGCGAG AAAGTTCAGGCTAAGTATCCGGTTGATCTGAAACTGGTTGTTAAGCAGTAG PF00532 Peripla_BP_1 BE0001942 D-ribose pyranase Bacillus subtilis (strain 168) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown D-ribose pyranase Carbohydrate transport and metabolism Involved in the high-affinity ribose membrane transport system rbsD Cell membrane; peripheral membrane protein (Potential) None 4.95 14228.0 Bacillus subtilis (strain 168) GenBank Gene Database Z25798 GenBank Protein Database 397496 UniProtKB P36946 UniProt Accession RBSD_BACSU >High affinity ribose transport protein rbsD MKKHGILNSHLAKILADLGHTDKIVIADAGLPVPDGVLKIDLSLKPGLPAFQDTAAVLAE EMAVEKVIAAAEIKASNQENAKFLENLFSEQEIEYLSHEEFKLLTKDAKAVIRTGEFTPY ANCILQAGVLF >396 bp ATGAAAAAACACGGTATACTGAACAGCCATCTTGCCAAGATTTTAGCCGACCTTGGCCAC ACTGATAAAATTGTCATCGCGGATGCCGGACTGCCGGTTCCTGACGGCGTTTTGAAAATT GATCTTTCACTGAAGCCGGGCCTTCCGGCTTTCCAAGATACAGCGGCAGTACTGGCTGAG GAAATGGCGGTCGAAAAAGTCATTGCTGCAGCTGAAATAAAAGCATCCAATCAGGAGAAT GCGAAATTTCTAGAAAATCTTTTCTCTGAACAAGAGATTGAATACCTTTCTCACGAGGAG TTTAAGCTGCTGACAAAAGATGCAAAGGCAGTCATAAGAACAGGAGAATTCACACCATAT GCCAACTGCATCCTGCAGGCAGGTGTACTTTTCTAG PF05025 RbsD_FucU process transport process carbohydrate transport process physiological process process cellular physiological process "
drug:beta-L-fucose	" 2438-80-4 experimental This compound belongs to the hexoses. These are monosaccharides in which the sugar unit is a hexose. Hexoses Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Monosaccharides Oxanes Secondary Alcohols 1,2-Diols Hemiacetals Polyamines oxane hemiacetal polyol 1,2-diol secondary alcohol polyamine ether alcohol 6-Deoxy-Beta-L-Galactose logP -2.4 ALOGPS logS 0.7 ALOGPS Water Solubility 8.27e+02 g/l ALOGPS logP -1.9 ChemAxon IUPAC Name (2S,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol ChemAxon Traditional IUPAC Name β-L-fucose ChemAxon Molecular Weight 164.1565 ChemAxon Monoisotopic Weight 164.068473494 ChemAxon SMILES C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O ChemAxon Molecular Formula C6H12O5 ChemAxon InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1 ChemAxon InChIKey InChIKey=SHZGCJCMOBCMKK-KGJVWPDLSA-N ChemAxon Polar Surface Area (PSA) 90.15 ChemAxon Refractivity 34.38 ChemAxon Polarizability 15.28 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 11.3 ChemAxon pKa (strongest basic) -3.6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Melting Point 140 °C PhysProp ChEBI 42589 PDB FUL Wikipedia Fucose SMP00064 Fructose and Mannose Degradation DB01593 Zinc DB02263 Glyceraldehyde-3-Phosphate DB03283 beta-L-fucose DB04326 1,3-Dihydroxyacetonephosphate P15121 Q00796 Q9NRX4 P19367 P34949 Q92871 P17858 P09467 Q9Y5P6 P04075 O60547 Q13630 O14772 Q8N0W3 P50053 P60174 P16118 P05062 SMP00725 Fructose intolerance, hereditary DB01593 Zinc DB02263 Glyceraldehyde-3-Phosphate DB03283 beta-L-fucose DB04326 1,3-Dihydroxyacetonephosphate P15121 Q00796 Q9NRX4 P19367 P34949 Q92871 P17858 P09467 Q9Y5P6 P04075 O60547 Q13630 O14772 Q8N0W3 P50053 P60174 P16118 P05062 SMP00561 Fructosuria DB01593 Zinc DB02263 Glyceraldehyde-3-Phosphate DB03283 beta-L-fucose DB04326 1,3-Dihydroxyacetonephosphate P15121 Q00796 Q9NRX4 P19367 P34949 Q92871 P17858 P09467 Q9Y5P6 P04075 O60547 Q13630 O14772 Q8N0W3 P50053 P60174 P16118 P05062 BE0002483 Alpha-L-fucosidase, putative Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) unknown Alpha-L-fucosidase, putative Involved in alpha-L-fucosidase activity TM_0306 Cytoplasmic None 6.05 52206.0 Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) GenBank Gene Database AE000512 UniProtKB Q9WYE2 UniProt Accession Q9WYE2_THEMA >Alpha-L-fucosidase, putative MISMKPRYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFF QNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAK YVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRF TTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFA YYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEH MLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSV WERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFK NVGKNLEITVPKKLLETDSITLVLEAVEE >1350 bp ATGATTTCTATGAAACCCCGTTACAAACCTGACTGGGAATCTCTGAGGGAACACACAGTA CCGAAATGGTTCGACAAGGCGAAATTCGGGATCTTCATTCACTGGGGGATTTACTCTGTT CCGGGATGGGCGACGCCCACCGGAGAACTCGGTAAAGTGCCGATGGATGCCTGGTTCTTC CAGAATCCGTACGCAGAGTGGTACGAAAATTCCCTCAGGATCAAGGAGAGTCCCACCTGG GAATACCACGTGAAGACCTACGGAGAAAATTTCGAGTACGAGAAGTTTGCGGATCTTTTC ACCGCAGAGAAGTGGGATCCACAAGAGTGGGCTGATCTCTTCAAAAAAGCAGGAGCGAAG TACGTGATACCGACAACGAAACACCACGATGGATTTTGTCTGTGGGGGACGAAATACACA GATTTCAACTCCGTGAAGAGAGGACCGAAGAGAGATCTCGTAGGAGATCTTGCAAAAGCC GTAAGAGAAGCAGGATTGAGATTTGGAGTGTACTACTCAGGAGGTCTGGACTGGCGCTTC ACGACCGAGCCGATAAGATACCCCGAGGATCTCTCCTACATCAGGCCGAACACTTACGAG TACGCAGATTATGCCTACAAACAGGTCATGGAACTTGTGGATCTGTACCTTCCCGACGTT CTCTGGAACGACATGGGCTGGCCGGAGAAAGGAAAGGAAGACCTGAAGTATCTCTTCGCT TACTACTACAACAAACATCCAGAAGGTTCTGTGAACGACAGGTGGGGAGTGCCGCACTGG GATTTCAAAACGGCCGAGTACCACGTGAACTATCCGGGGGATCTGCCGGGCTACAAATGG GAGTTTACGAGGGGAATAGGGCTCTCTTTTGGATACAACCGAAACGAGGGGCCGGAACAC ATGCTCTCTGTTGAACAGCTCGTCTACACACTCGTGGACGTTGTGAGCAAGGGAGGAAAT CTCCTTTTGAACGTTGGGCCAAAGGGTGACGGAACGATTCCGGATCTGCAAAAAGAAAGA CTCCTGGGCCTTGGTGAATGGCTGAGAAAGTACGGAGATGCCATCTACGGTACTTCTGTC TGGGAAAGGTGCTGTGCGAAGACTGAGGATGGAACAGAGATCAGGTTCACCAGAAAATGT AACAGAATCTTTGTCATCTTTCTCGGTATCCCGACCGGAGAAAAAATTGTAATTGAGGAT CTCAATCTATCAGCAGGGACAGTGAGACATTTCCTGACGGGGGAGAGATTGAGCTTCAAA AATGTGGGAAAGAACCTGGAAATCACAGTACCCAAAAAGCTCCTTGAAACAGACAGCATA ACACTCGTGTTGGAGGCGGTGGAAGAATGA PF01120 Alpha_L_fucos function hydrolase activity function hydrolase activity, acting on glycosyl bonds function hydrolase activity, hydrolyzing O-glycosyl compounds function fucosidase activity function alpha-L-fucosidase activity function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process BE0000426 Acetylcholinesterase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acetylcholinesterase Lipid transport and metabolism Rapidly hydrolyzes choline released into the synapse ACHE 7q22 Cytoplasmic None 6.24 67797.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:108 GenAtlas ACHE GeneCards ACHE GenBank Gene Database M55040 GenBank Protein Database 177975 UniProtKB P22303 UniProt Accession ACES_HUMAN Acetylcholinesterase precursor AChE EC 3.1.1.7 >Acetylcholinesterase precursor MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPV SAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPN RELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSM NYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASV GMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTEL VACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG VVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPE DPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGY EIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQ YVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKN QFDHYSKQDRCSDL >1845 bp ATGAGGCCCCCGCAGTGTCTGCTGCACACGCCTTCCCTGGCTTCCCCACTCCTTCTCCTC CTCCTCTGGCTCCTGGGTGGAGGAGTGGGGGCTGAGGGCCGGGAGGATGCAGAGCTGCTG GTGACGGTGCGTGGGGGCCGGCTGCGGGGCATTCGCCTGAAGACCCCCGGGGGCCCTGTC TCTGCTTTCCTGGGCATCCCCTTTGCGGAGCCACCCATGGGACCCCGTCGCTTTCTGCCA CCGGAGCCCAAGCAGCCTTGGTCAGGGGTGGTAGACGCTACAACCTTCCAGAGTGTCTGC TACCAATATGTGGACACCCTATACCCAGGTTTTGAGGGCACCGAGATGTGGAACCCCAAC CGTGAGCTGAGCGAGGACTGCCTGTACCTCAACGTGTGGACACCATACCCCCGGCCTACA TCCCCCACCCCTGTCCTCGTCTGGATCTATGGGGGTGGCTTCTACAGTGGGGCCTCCTCC TTGGACGTGTACGATGGCCGCTTCTTGGTACAGGCCGAGAGGACTGTGCTGGTGTCCATG AACTACCGGGTGGGAGCCTTTGGCTTCCTGGCCCTGCCGGGGAGCCGAGAGGCCCCGGGC AATGTGGGTCTCCTGGATCAGAGGCTGGCCCTGCAGTGGGTGCAGGAGAACGTGGCAGCC TTCGGGGGTGACCCGACATCAGTGACGCTGTTTGGGGAGAGCGCGGGAGCCGCCTCGGTG GGCATGCACCTGCTGTCCCCGCCCAGCCGGGGCCTGTTCCACAGGGCCGTGCTGCAGAGC GGTGCCCCCAATGGACCCTGGGCCACGGTGGGCATGGGAGAGGCCCGTCGCAGGGCCACG CAGCTGGCCCACCTTGTGGGCTGTCCTCCAGGCGGCACTGGTGGGAATGACACAGAGCTG GTAGCCTGCCTTCGGACACGACCAGCGCAGGTCCTGGTGAACCACGAATGGCACGTGCTG CCTCAAGAAAGCGTCTTCCGGTTCTCCTTCGTGCCTGTGGTAGATGGAGACTTCCTCAGT GACACCCCAGAGGCCCTCATCAACGCGGGAGACTTCCACGGCCTGCAGGTGCTGGTGGGT GTGGTGAAGGATGAGGGCTCGTATTTTCTGGTTTACGGGGCCCCAGGCTTCAGCAAAGAC AACGAGTCTCTCATCAGCCGGGCCGAGTTCCTGGCCGGGGTGCGGGTCGGGGTTCCCCAG GTAAGTGACCTGGCAGCCGAGGCTGTGGTCCTGCATTACACAGACTGGCTGCATCCCGAG GACCCGGCACGCCTGAGGGAGGCCCTGAGCGATGTGGTGGGCGACCACAATGTCGTGTGC CCCGTGGCCCAGCTGGCTGGGCGACTGGCTGCCCAGGGTGCCCGGGTCTACGCCTACGTC TTTGAACACCGTGCTTCCACGCTCTCCTGGCCCCTGTGGATGGGGGTGCCCCACGGCTAC GAGATCGAGTTCATCTTTGGGATCCCCCTGGACCCCTCTCGAAACTACACGGCAGAGGAG AAAATCTTCGCCCAGCGACTGATGCGATACTGGGCCAACTTTGCCCGCACAGGGGATCCC AATGAGCCCCGAGACCCCAAGGCCCCACAATGGCCCCCGTACACGGCGGGGGCTCAGCAG TACGTTAGTCTGGACCTGCGGCCGCTGGAGGTGCGGCGGGGGCTGCGCGCCCAGGCCTGC GCCTTCTGGAACCGCTTCCTCCCCAAATTGCTCAGCGCCACCGACACGCTCGACGAGGCG GAGCGCCAGTGGAAGGCCGAGTTCCACCGCTGGAGCTCCTACATGGTGCACTGGAAGAAC CAGTTCGACCACTACAGCAAGCAGGATCGCTGCTCAGACCTGTGA PF00135 COesterase function hydrolase activity, acting on ester bonds function carboxylic ester hydrolase activity function cholinesterase activity function catalytic activity function hydrolase activity "
drug:beta-Naphthoflavone	"beta-Naphthoflavone, also known as 5,6-benzoflavone, is a potent agonist of the aryl hydrocarbon receptor and as such is an inducer of such detoxification enzymes as cytochromes P450 (CYPs) and uridine 5'-diphospho-glucuronosyltransferases (UGTs). β-Naphthoflavone is a putative chemopreventive agent."
drug:beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Diphenylmethanes Alpha Amino Acid Amides Phenylpropylamines Amphetamines and Derivatives Pyrrolidinecarboxamides Tertiary Carboxylic Acid Amides Tertiary Amines Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Polyamines Monoalkylamines diphenylmethane alpha-amino acid amide amphetamine or derivative phenylpropylamine alpha-amino acid or derivative pyrrolidine carboxylic acid or derivative pyrrolidine-2-carboxamide benzene pyrrolidine tertiary carboxylic acid amide carboxamide group secondary carboxylic acid amide tertiary amine enolate polyamine carboxylic acid primary aliphatic amine amine primary amine organonitrogen compound logP 2.6 ALOGPS logS -4.5 ALOGPS Water Solubility 1.27e-02 g/l ALOGPS logP 2.61 ChemAxon IUPAC Name (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-propylpyrrolidine-2-carboxamide ChemAxon Traditional IUPAC Name (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-propylpyrrolidine-2-carboxamide ChemAxon Molecular Weight 379.4953 ChemAxon Monoisotopic Weight 379.225977187 ChemAxon SMILES [H][C@@](N)(C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCCC ChemAxon Molecular Formula C23H29N3O2 ChemAxon InChI InChI=1S/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1 ChemAxon InChIKey InChIKey=HZKKJPDVZGOOPU-PZJWPPBQSA-N ChemAxon Polar Surface Area (PSA) 75.43 ChemAxon Refractivity 110.66 ChemAxon Polarizability 42.21 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 15.59 ChemAxon pKa (strongest basic) 7.66 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 25271577 PubChem Substance 99443554 ChemSpider 23338407 PDB 44U BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "
drug:bis(4-hydroxyphenyl)methanone	" experimental This compound belongs to the benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Benzophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzophenones Diphenylmethanes Acetophenones Benzoyl Derivatives Phenols and Derivatives Ketones Enols Enolates Polyamines acetophenone benzoyl phenol derivative ketone enol polyamine enolate carbonyl group logP 2.77 ALOGPS logS -3 ALOGPS Water Solubility 1.90e-01 g/l ALOGPS logP 2.83 ChemAxon IUPAC Name 4-[(4-hydroxyphenyl)carbonyl]phenol ChemAxon Traditional IUPAC Name 4-[(4-hydroxyphenyl)carbonyl]phenol ChemAxon Molecular Weight 214.2167 ChemAxon Monoisotopic Weight 214.062994186 ChemAxon SMILES OC1=CC=C(C=C1)C(=O)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C13H10O3 ChemAxon InChI InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H ChemAxon InChIKey InChIKey=RXNYJUSEXLAVNQ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 57.53 ChemAxon Refractivity 60.6 ChemAxon Polarizability 22.24 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 7.55 ChemAxon pKa (strongest basic) -6.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 69150 PubChem Substance 99444106 ChemSpider 62365 PDB DBE BE0001730 Lanosterol 14-alpha demethylase Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lanosterol 14-alpha demethylase Secondary metabolites biosynthesis, transport and catabolism Its precise biological substrate is not known. Catalyzes C14-demethylation of lanosterol, 24,25-dihydrolanosterol and obtusifoliol which is critical for ergosterol biosynthesis. It transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene- 3-beta-ol cyp51 Cytoplasm None 5.71 50878.0 Mycobacterium tuberculosis GenBank Gene Database BX842574 GenBank Protein Database 1550642 UniProtKB P0A512 UniProt Accession CP51_MYCTU CYPLI EC 1.14.13.70 Lanosterol 14-alpha demethylase P450-14DM P450-LIA1 Sterol 14- alpha demethylase >Cytochrome P450 51 MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVLLSGSHANE FFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQ VRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLA YVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPR FSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHA LRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFP DPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMA QPPESYRNDHSKMVVQLAQPACVRYRRRTGV >1356 bp TTAAACTCCCGTTCGCCGGCGGTAGCGCACGCAAGCGGGCTGGGCCAACTGCACCACCAT CTTCGAATGGTCGTTACGATAGCTTTCTGGCGGTTGCGCCATCTCAAACTCATACTCGCG CAACAACACCGAGAAGATCGCTTTGATCTGCATGATGGCGAACGCCGCCCCCACGCAACG ATGCCGGCCGGCGCCGAACGGAATCCACGTCCAGCGGTTGAGCAGATCTTCCTGGCGCGG CTGCTCGTATCGTGCTGGCACGAAGTCGTGGGGATCGGGGAAGTCTTCGGGGATCCGGTT GGAGATCGCCGGGGAGGCCGCCACCAGATCGCCCTCATGAATCCGGTGGCCTTGCACCTC GAACTCGCCCTTGGCCACTCGCATGAGGATGATCAGCGGAGGGTGCAGGCGCAGCGTCTC TTTCAGCACGTTTTCCAGCTGCGGAATCTGGCGCAGCGCATGGAAACTCACCGATCGGCC GTCGCCGTACAGCTCGTCGAGTTCGTCGATCACGGCCGCGTAGGCGTCGCGATGGCGCAT CAACTCGATCAGCGTCCACGAAGCCGTACCCGAGCTGGTGTGATGGCCGGCGAACATCAT CGAGATGAACATGCCGGTGATCTCGTCGGCCGAGAACCGGGGAGTGCCGGTCTCAGCCTT GACGGCGATGAGCACGTCGAGCATGTCACGGTCGCTCTTGTCGGTGGGTGGGTTGGCGAT CCGGCCGTTCATGATGTCCGCAACCAGTGCCACCAGACCATTGCGGGCTTCGTCGCGGCG ACGGAAGCTCTCGATCGGCAGATACGGGTCGACGTAGGCTAGTGGGTCGGTGCCGCGCTC CAACTCGTGATAGAGCTTGGCGAATCGCCCGTCGAGCTGGTCGCGGAACTTCTTGCCGAT CAGGCAGGCCGAGGAGGTGTAGATGGTCAGCTCGGCGAAGAAGTCCAGCAGATCGATCTC GCCGGCCTCACCCCAGTCGGCGATCATCCGTCGGACTTGATCTTCGATGGTGGCAGCGTG GCCCTTCATCTGCTCGCCGCGTAGCGCGGCATTGTGCAGCATCTCTTTACGCCGTTCCGG GCTGGCGTCGAACACCACGCCCTCGCCGAAGATCGGCGTCATGAACGGGTATGCCTTGGC CTGGTCCAGGTCGTCGTCGCCCGCCCGGAAGAAGAATTCGTTGGCGTGCGAGCCGGACAG CAGCACGACCTGCTTCCCGGCCAGCTGGAAGGTACCGACGTCTCCGCATTCGTCGCGGAC CCGTTGCATCAGCCCGATCGGATCGGTGCGGAACTCCTCGAGGTGGCCGTGTTCGTCGTG GCCACCCGAAACCCGGGGTAGTGCAACAGCGCTCAT PF00067 p450 function tetrapyrrole binding function catalytic activity function heme binding function monooxygenase activity function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function binding process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport "
drug:bis(4-nitrophenyl) hydrogen phosphate	" experimental This compound belongs to the nitrophenols and derivatives. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both an hydroxyl group and a nitro group on two different ring carbon atoms. Nitrophenols and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenols and Derivatives Nitrobenzenes Organophosphate Esters Organic Phosphoric Acids Nitro Compounds Nitronic Acids Organic Oxoazanium Compounds Polyamines phosphoric acid ester organic phosphate nitronic acid nitro compound polyamine organic oxoazanium organonitrogen compound amine logP 2.08 ALOGPS logS -4.5 ALOGPS Water Solubility 1.16e-02 g/l ALOGPS logP 2.93 ChemAxon IUPAC Name bis(4-nitrophenoxy)phosphinic acid ChemAxon Traditional IUPAC Name bis(4-nitrophenoxy)phosphinic acid ChemAxon Molecular Weight 340.1822 ChemAxon Monoisotopic Weight 340.009651786 ChemAxon SMILES OP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)OC1=CC=C(C=C1)[N+]([O-])=O ChemAxon Molecular Formula C12H9N2O8P ChemAxon InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20) ChemAxon InChIKey InChIKey=MHSVUSZEHNVFKW-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 147.4 ChemAxon Refractivity 77.82 ChemAxon Polarizability 27.79 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 0.85 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 255 PubChem Substance 99443889 ChemSpider 250 PDB B4N BE0003865 Uncharacterized protein PA1000 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Uncharacterized protein PA1000 Involved in hydrolase activity PA1000 None 5.25 34305.9 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GenBank Gene Database M33810 GenBank Protein Database 1196759 UniProtKB P20581 UniProt Accession Y1000_PSEAE >Uncharacterized protein PA1000 MLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVWADLCRWVADPS QVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQAWKSESAVRVVERLNRQLLRAE QRLPEACAWDALPVRAVADGEWLELGPRHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDAL GEFDEAEGVWRPLVFDDMEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTE CLRLCRRLLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQALPL D >906 bp ATGTTGAGGCTTTCGGCTCCCGGTCAACTGGATGATGACCTGTGCCTGTTGGGGGACGTC CAGGTGCCGGTGTTCCTGCTGCGTCTCGGTGAGGCGAGCTGGGCGCTGGTTGAAGGAGGG ATCAGCCGGGATGCCGAATTGGTTTGGGCGGACCTGTGCCGCTGGGTCGCCGACCCGTCC CAGGTGCACTACTGGCTGATCACCCACAAGCACTACGACCACTGCGGCCTGCTGCCCTAC CTGTGTCCGCGGCTGCCGAACGTACAGGTCCTGGCGTCCGAGCGGACCTGCCAGGCCTGG AAGTCGGAAAGCGCGGTGCGGGTGGTCGAGCGCTTGAACCGGCAACTGTTGCGTGCGGAG CAGCGGTTGCCCGAGGCCTGTGCCTGGGACGCTCTGCCGGTTCGCGCGGTGGCCGACGGC GAGTGGCTGGAGCTGGGACCGCGGCATCGCCTGCAGGTCATAGAGGCCCACGGCCACAGC GACGATCACGTGGTTTTCTACGACGTGCGACGCCGACGCCTGTTCTGCGGCGATGCCCTG GGCGAGTTCGACGAGGCAGAGGGGGTGTGGCGGCCGCTGGTGTTCGACGACATGGAGGCT TACCTGGAGTCCCTGGAACGTCTGCAGCGTCTGCCGACCCTGCTGCAACTGATCCCGGGA CACGGCGGCCTGCTGCGGGGGCGGCTGGCCGCGGATGGGGCCGAGTCGGCCTATACCGAG TGTCTGCGCCTGTGCCGGCGGTTGCTCTGGCGCCAGTCCATGGGCGAATCCCTCGACGAA CTGAGCGAGGAGCTGCACCGCGCCTGGGGTGGGCAGAGCGTCGACTTCCTGCCCGGCGAA CTGCACCTGGGGAGCATGCGCCGGATGCTGGAGATTCTCTCCCGCCAGGCGCTGCCTCTG GACTGA PF00753 Lactamase_B "
drug:bis(molybdopterin)tungsten cofactor	" experimental tungsten-molybdopterin W-molybdopterin cofactor logP -3.1 ChemAxon IUPAC Name magnesium(2+) ion bis([(5aS,8S,9aS)-2-amino-4-oxo-8-[(phosphonatooxy)methyl]-6-sulfanidyl-1H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-7-yl]sulfanide) tungsten ChemAxon Traditional IUPAC Name magnesium bis([(5aS,8S,9aS)-2-amino-4-oxo-8-[(phosphonatooxy)methyl]-6-sulfanidyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-7-yl]sulfanide) tungsten ChemAxon Molecular Weight 990.79 ChemAxon Monoisotopic Weight 989.897996389 ChemAxon SMILES [Mg++].[W].NC1=NC(=O)C2=C(N[C@H]3O[C@@H](COP([O-])([O-])=O)C([S-])=C([S-])[C@H]3N2)N1.NC1=NC(=O)C2=C(N[C@H]3O[C@@H](COP([O-])([O-])=O)C([S-])=C([S-])[C@H]3N2)N1 ChemAxon Molecular Formula C20H20MgN10O12P2S4W ChemAxon InChI InChI=1S/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;/p-8/t2*2-,3+,9-;;/m00../s1 ChemAxon InChIKey InChIKey=DMQGNSGNJQBKMK-QPNRVYIWSA-F ChemAxon Polar Surface Area (PSA) 173.19 ChemAxon Refractivity 98.01 ChemAxon Polarizability 33.73 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 1.2 ChemAxon pKa (strongest basic) 3.13 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon MDDR-Like Rule true ChemAxon ChEBI 30402 PubChem Compound 46936218 PubChem Substance 46506611 ChemSpider 4573846 PDB PTT "
drug:cat hair allergenic extracts	"Cat hair allergenic extracts vaccine is developed by Greer Laboratories for the treatment of allergic reaction and allergic rhinitis. This vaccine has completed phase I of clinical trial."
drug:corticotropin-releasing factor	"Corticotropin-releasing factor is studied in the treatment of brain cancer. It is made naturally by the hypothalamus (a part of the brain) and can also be made in the laboratory. Human corticotropin-releasing factor may help reduce symptoms caused by edema (swelling) of the brain. It is a type of neurohormone, also called hCRF."
drug:cryopreserved human liver cells	"Vesta Therapeutics is a privately held company developing cell therapeutics for liver repair and regeneration. The Company's technology is centered on the isolation, expansion, and cryopreservation of liver cells (human hepatocytes) obtained from organ donor livers that are not suitable for whole organ transplantation. "
drug:cyclic 3',5'-thymidine monophosphate	" experimental This compound belongs to the pyrimidine nucleosides and analogues. These are compounds comprising a pyrimidine base attached to a sugar. Pyrimidine Nucleosides and Analogues Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pyrimidones Organic Phosphoric Acids Organophosphate Esters Hydropyrimidines Dihydrofurans Ethers Polyamines pyrimidone hydropyrimidine organic phosphate pyrimidine phosphoric acid ester dihydrofuran polyamine ether amine organonitrogen compound 2',3'-dehydro-2',3'-deoxy-thymidine 5'-monophosphate 2',3'-dideoxy-2',3-didehydrothymidine 5'-monophosphate 3',5'-Cyclic dtmp cTMP Cyclic tmp D4T-MP d4TMP logP -0.98 ALOGPS logS -1.8 ALOGPS Water Solubility 4.64e+00 g/l ALOGPS logP -0.36 ChemAxon IUPAC Name {[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2S,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxyphosphonic acid ChemAxon Molecular Weight 304.1932 ChemAxon Monoisotopic Weight 304.046037292 ChemAxon SMILES [H][C@]1(COP(O)(O)=O)O[C@]([H])(C=C1)N1C=C(C)C(=O)NC1=O ChemAxon Molecular Formula C10H13N2O7P ChemAxon InChI InChI=1S/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1 ChemAxon InChIKey InChIKey=XLPGURCDSRIXFL-JGVFFNPUSA-N ChemAxon Polar Surface Area (PSA) 125.4 ChemAxon Refractivity 66.19 ChemAxon Polarizability 25.93 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 1.24 ChemAxon pKa (strongest basic) -4.2 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 461278 PubChem Substance 46508608 ChemSpider 405848 PDB D4M BE0001515 5'(3')-deoxyribonucleotidase, mitochondrial Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown 5'(3')-deoxyribonucleotidase, mitochondrial Involved in nucleotidase activity Dephosphorylates specifically the 5' and 2'(3')- phosphates of uracil and thymine deoxyribonucleotides, and so protects mitochondrial DNA replication from excess dTTP. Has only marginal activity towards dIMP and dGMP NT5M 17p11.2 Mitochondrion None 8.12 25862.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:15769 GenAtlas NT5M GeneCards NT5M GenBank Gene Database AJ277557 GenBank Protein Database 9408106 UniProtKB Q9NPB1 UniProt Accession NT5M_HUMAN 5',3'-nucleotidase, mitochondrial 5'(3')-deoxyribonucleotidase, mitochondrial precursor Deoxy-5'-nucleotidase 2 dNT-2 EC 3.1.3.- >5'(3')-deoxyribonucleotidase, mitochondrial precursor MIRLGGWCARRLCSAAVPAGRRGAAGGLGLAGGRALRVLVDMDGVLADFEGGFLRKFRAR FPDQPFIALEDRRGFWVSEQYGRLRPGLSEKAISIWESKNFFFELEPLPGAVEAVKEMAS LQNTDVFICTSPIKMFKYCPYEKYAWVEKYFGPDFLEQIVLTRDKTVVSADLLIDDRPDI TGAEPTPSWEHVLFTACHNQHLQLQPPRRRLHSWADDWKAILDSKRPC >687 bp ATGATCCGGCTGGGCGGCTGGTGTGCGCGGCGGCTCTGCAGCGCGGCGGTTCCCGCGGGG CGGCGCGGGGCGGCGGGCGGGCTGGGCCTGGCGGGAGGCCGCGCCCTACGGGTGCTGGTG GACATGGACGGCGTGCTGGCTGACTTCGAGGGCGGATTCCTCAGGAAGTTCCGCGCGCGC TTTCCCGACCAGCCCTTCATCGCGCTGGAGGACCGGCGCGGCTTCTGGGTGTCGGAGCAG TACGGCCGCCTGCGGCCAGGGCTGAGCGAGAAGGCCATCAGCATTTGGGAGTCAAAGAAT TTCTTTTTTGAACTTGAGCCTCTGCCAGGGGCCGTGGAAGCTGTCAAGGAGATGGCCAGC CTACAAAACACTGACGTCTTCATCTGCACAAGCCCCATCAAGATGTTCAAGTACTGTCCC TATGAGAAGTATGCCTGGGTGGAGAAGTACTTTGGCCCTGACTTTCTGGAGCAGATTGTG CTGACCAGAGACAAGACCGTGGTCTCTGCTGACCTTCTCATAGACGACCGGCCGGACATC ACAGGGGCCGAGCCAACCCCCAGCTGGGAGCATGTCCTCTTCACCGCCTGCCACAACCAG CACCTGCAGCTGCAGCCCCCCCGCCGCAGGCTGCACTCGTGGGCGGACGACTGGAAGGCC ATTCTGGACAGCAAGCGGCCCTGCTGA PF06941 NT5C "
drug:dehydroepiandrosterone sulfate	"DHEA sulfate is the major steroid of the fetal adrenal. DHEA-S is the principal adrenal androgen and is secreted together with cortisol under the control of ACTH and prolactin. DHEA-S is elevated with hyperprolactinemia."
drug:deoxycytidylyl-3',5'-guanosine	" 52474-59-6 experimental This compound belongs to the purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Purine Ribonucleoside Monophosphates Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Glycosyl Compounds Pyrimidine Nucleosides and Analogues Other Disaccharides Hypoxanthines Pyrimidones Aminopyrimidines and Derivatives Primary Aromatic Amines N-substituted Imidazoles Organic Phosphoric Acids Hydropyrimidines Organophosphate Esters Oxolanes Tetrahydrofurans Secondary Alcohols Primary Alcohols Ethers Polyamines pentose disaccharide disaccharide hypoxanthine imidazopyrimidine purine aminopyrimidine pyrimidone primary aromatic amine hydropyrimidine phosphoric acid ester n-substituted imidazole organic phosphate pyrimidine imidazole tetrahydrofuran azole oxolane secondary alcohol polyamine primary alcohol ether alcohol organonitrogen compound amine primary amine Humans and other mammals logP -2.2 ALOGPS logS -2.3 ALOGPS Water Solubility 2.91e+00 g/l ALOGPS logP -3.2 ChemAxon IUPAC Name {[(2S,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2S,3R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid ChemAxon Traditional IUPAC Name [(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy[(2S,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphinic acid ChemAxon Molecular Weight 556.4232 ChemAxon Monoisotopic Weight 556.143125572 ChemAxon SMILES NC1=NC2=C(N=CN2[C@H]2C[C@@H](O)[C@H](CO[P@@](O)(=O)O[C@@H]3C[C@@H](O[C@H]3CO)N3C=CC(N)=NC3=O)O2)C(=O)N1 ChemAxon Molecular Formula C19H25N8O10P ChemAxon InChI InChI=1S/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9-,10+,11+,13-,14-/m1/s1 ChemAxon InChIKey InChIKey=OBCJQWSXSLYWHI-BSTSDWCZSA-N ChemAxon Polar Surface Area (PSA) 258.67 ChemAxon Refractivity 123.24 ChemAxon Polarizability 50.02 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 13 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 2.04 ChemAxon pKa (strongest basic) 1.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936643 PubChem Substance 46504759 PDB CGP BE0003317 Ribonuclease pancreatic Human # Listgarten JN, Maes D, Wyns L, Aguilar CF, Palmer RA: Structure of the crystalline complex of deoxycytidylyl-3',5'-guanosine (3',5'-dCpdG) cocrystallized with ribonuclease at 1.9 A resolution. Acta Crystallogr D Biol Crystallogr. 1995 Sep 1;51(Pt 5):767-71. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/15299807 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Ribonuclease pancreatic Involved in nucleic acid binding Endonuclease that catalyzes the cleavage of RNA on the 3' side of pyrimidine nucleotides. Acts on single stranded and double stranded RNA RNASE1 14q11.2 Secreted protein None 8.94 17644.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10044 GenAtlas RNASE1 GenBank Gene Database D26129 UniProtKB P07998 UniProt Accession RNAS1_HUMAN EC 3.1.27.5 HP-RNase RIB-1 Ribonuclease pancreatic precursor RNase 1 RNase A RNase UpI-1 >Ribonuclease pancreatic MALEKSLVRLLLLVLILLVLGWVQPSLGKESRAKKFQRQHMDSDSSPSSSSTYCNQMMRR RNMTQGRCKPVNTFVHEPLVDVQNVCFQEKVTCKNGQGNCYKSNSSMHITDCRLTNGSRY PNCAYRTSPKERHIIVACEGSPYVPVHFDASVEDST >471 bp ATGGCTCTGGAGAAGTCTCTTGTCCGGCTCCTTCTGCTTGTCCTGATACTGCTGGTGCTG GGCTGGGTCCAGCCTTCCCTGGGCAAGGAATCCCGGGCCAAGAAATTCCAGCGGCAGCAT ATGGACTCAGACAGTTCCCCCAGCAGCAGCTCCACCTACTGTAACCAAATGATGAGGCGC CGGAATATGACACAGGGGCGGTGCAAACCAGTGAACACCTTTGTGCACGAGCCCCTGGTA GATGTCCAGAATGTCTGTTTCCAGGAAAAGGTCACCTGCAAGAACGGGCAGGGCAACTGC TACAAGAGCAACTCCAGCATGCACATCACAGACTGCCGCCTGACAAACGGCTCCAGGTAC CCCAACTGTGCATACCGGACCAGCCCGAAGGAGAGACACATCATTGTGGCCTGTGAAGGG AGCCCATATGTGCCAGTCCACTTTGATGCTTCTGTGGAGGACTCTACCTAA PF00074 RnaseA function hydrolase activity function nucleic acid binding function hydrolase activity, acting on ester bonds function nuclease activity function endonuclease activity function endoribonuclease activity function endoribonuclease activity, producing 3'-phosphomonoesters function pancreatic ribonuclease activity function binding function catalytic activity "
drug:desmethylprodine	"Desmethylprodine, a derivative of meperidine, is an opioid analgesic with the potency of morphine. It has been listed as a Schedule I controlled drug in the United States, and thus is not used clinically. It is known to be a designer drug, synthesized in 1977, for the purpose of recreational use. Illicit manufacturing has occurred. "
drug:diethyl [(1R)-1,5-diaminopentyl]boronate	" experimental This compound belongs to the boronic acid esters. These are compounds comprising the boronic acid ester functional group RN(X)OR' (R,R'=alkyl,aryl; X= any O,N,Hal residue). Boronic Acid Esters Organic Compounds Organic Acids and Derivatives Boronic Acid Derivatives Boronic Acid Esters Polyamines Organoboron Compounds Monoalkylamines polyamine primary amine primary aliphatic amine organonitrogen compound amine organoboron compound organic metalloid moeity logP 0.85 ALOGPS logS -1.5 ALOGPS Water Solubility 6.26e+00 g/l ALOGPS logP 1.76 ChemAxon IUPAC Name diethyl [(1R)-1,5-diaminopentyl]boronate ChemAxon Traditional IUPAC Name diethyl (1R)-1,5-diaminopentylboronate ChemAxon Molecular Weight 202.102 ChemAxon Monoisotopic Weight 202.185258456 ChemAxon SMILES [H][C@](N)(CCCCN)B(OCC)OCC ChemAxon Molecular Formula C9H23BN2O2 ChemAxon InChI InChI=1S/C9H23BN2O2/c1-3-13-10(14-4-2)9(12)7-5-6-8-11/h9H,3-8,11-12H2,1-2H3/t9-/m0/s1 ChemAxon InChIKey InChIKey=FYUGRVWDCBMIQX-VIFPVBQESA-N ChemAxon Polar Surface Area (PSA) 70.5 ChemAxon Refractivity 54.13 ChemAxon Polarizability 25.13 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest basic) 10.26 ChemAxon Physiological Charge 2 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937028 PubChem Substance 99443311 PDB 0AY BE0001739 Trypsin-1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Trypsin-1 Involved in protease activity Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa PRSS1 7q32-qter|7q34 Secreted protein; extracellular space None 6.48 26558.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9475 GenAtlas PRSS1 GeneCards PRSS1 GenBank Gene Database M22612 GenBank Protein Database 521216 UniProtKB P07477 UniProt Accession TRY1_HUMAN Cationic trypsinogen EC 3.4.21.4 Serine protease 1 Trypsin I Trypsin-1 precursor >Trypsin-1 precursor MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK NTIAANS >744 bp ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG AACACCATAGCTGCCAATAGCTAA PF00089 Trypsin function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}pentanoato)boron	" experimental This compound belongs to the substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. Substituted Pyrroles Organic Compounds Heterocyclic Compounds Pyrroles Substituted Pyrroles Unsaturated Fatty Acids Polyamines Enolates Carboxylic Acids carboxylic acid derivative enolate carboxylic acid polyamine organonitrogen compound logP 3.88 ALOGPS logS -5.8 ALOGPS Water Solubility 6.89e-04 g/l ALOGPS logP 0.56 ChemAxon IUPAC Name 12-(4-carboxybutyl)-2,2-difluoro-4-octyl-1$l^{5},3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide ChemAxon Traditional IUPAC Name 12-(4-carboxybutyl)-2,2-difluoro-4-octyl-1$l^{5},3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide ChemAxon Molecular Weight 404.302 ChemAxon Monoisotopic Weight 404.244665122 ChemAxon SMILES CCCCCCCCC1=CC=C2C=C3C=CC(CCCCC(O)=O)=[N+]3[B-](F)(F)N12 ChemAxon Molecular Formula C22H31BF2N2O2 ChemAxon InChI InChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29) ChemAxon InChIKey InChIKey=JNKJCLYKBRBEKW-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 45.24 ChemAxon Refractivity 115.15 ChemAxon Polarizability 45.8 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.53 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46937076 PubChem Substance 99443980 PDB C08 BE0000215 Peroxisome proliferator-activated receptor gamma Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor gamma Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis PPARG 3p25 Nucleus None 5.77 57621.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9236 GenAtlas PPARG GeneCards PPARG GenBank Gene Database U79012 GenBank Protein Database 1711117 IUPHAR 595 Guide to Pharmacology 86 UniProtKB P37231 UniProt Accession PPARG_HUMAN PPAR-gamma >Peroxisome proliferator-activated receptor gamma MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDLSVMEDHSHSF DIKPFTTVDFSSISTPHYEDIPFTRTDPVVADYKYDLKLQEYQSAIKVEPASPPYYSEKT QLYNKPHEEPSNSLMAIECRVCGDKASGFHYGVHACEGCKGFFRRTIRLKLIYDRCDLNC RIHKKSRNKCQYCRFQKCLAVGMSHNAIRFGRMPQAEKEKLLAEISSDIDQLNPESADLR ALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQE QSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLAS LMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVII LSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL LQVIKKTETDMSLHPLLQEIYKDLY >1518 bp ATGGGTGAAACTCTGGGAGATTCTCCTATTGACCCAGAAAGCGATTCCTTCACTGATACA CTGTCTGCAAACATATCACAAGAAATGACCATGGTTGACACAGAGATGCCATTCTGGCCC ACCAACTTTGGGATCAGCTCCGTGGATCTCTCCGTAATGGAAGACCACTCCCACTCCTTT GATATCAAGCCCTTCACTACTGTTGACTTCTCCAGCATTTCTACTCCACATTACGAAGAC ATTCCATTCACAAGAACAGATCCAGTGGTTGCAGATTACAAGTATGACCTGAAACTTCAA GAGTACCAAAGTGCAATCAAAGTGGAGCCTGCATCTCCACCTTATTATTCTGAGAAGACT CAGCTCTACAATAAGCCTCATGAAGAGCCTTCCAACTCCCTCATGGCAATTGAATGTCGT GTCTGTGGAGATAAAGCTTCTGGATTTCACTATGGAGTTCATGCTTGTGAAGGATGCAAG GGTTTCTTCCGGAGAACAATCAGATTGAAGCTTATCTATGACAGATGTGATCTTAACTGT CGGATCCACAAAAAAAGTAGAAATAAATGTCAGTACTGTCGGTTTCAGAAATGCCTTGCA GTGGGGATGTCTCATAATGCCATCAGGTTTGGGCGGATGCCACAGGCCGAGAAGGAGAAG CTGTTGGCGGAGATCTCCAGTGATATCGACCAGCTGAATCCAGAGTCCGCTGACCTCCGG GCCCTGGCAAAACATTTGTATGACTCATACATAAAGTCCTTCCCGCTGACCAAAGCAAAG GCGAGGGCGATCTTGACAGGAAAGACAACAGACAAATCACCATTCGTTATCTATGACATG AATTCCTTAATGATGGGAGAAGATAAAATCAAGTTCAAACACATCACCCCCCTGCAGGAG CAGAGCAAAGAGGTGGCCATCCGCATCTTTCAGGGCTGCCAGTTTCGCTCCGTGGAGGCT GTGCAGGAGATCACAGAGTATGCCAAAAGCATTCCTGGTTTTGTAAATCTTGACTTGAAC GACCAAGTAACTCTCCTCAAATATGGAGTCCACGAGATCATTTACACAATGCTGGCCTCC TTGATGAATAAAGATGGGGTTCTCATATCCGAGGGCCAAGGCTTCATGACAAGGGAGTTT CTAAAGAGCCTGCGAAAGCCTTTTGGTGACTTTATGGAGCCCAAGTTTGAGTTTGCTGTG AAGTTCAATGCACTGGAATTAGATGACAGCGACTTGGCAATATTTATTGCTGTCATTATT CTCAGTGGAGACCGCCCAGGTTTGCTGAATGTGAAGCCCATTGAAGACATTCAAGACAAC CTGCTACAAGCCCTGGAGCTCCAGCTGAAGCTGAACCACCCTGAGTCCTCACAGCTGTTT GCCAAGCTGCTCCAGAAAATGACAGACCTCAGACAGATTGTCACGGAACACGTGCAGCTA CTGCAGGTGATCAAGAAGACGGAGACAGACATGAGTCTTCACCCGCTCCTGCAGGAGATC TACAAGGACTTGTACTAG PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function steroid hormone receptor activity function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate	" experimental This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic Compounds Phenylpropanoids and Polyketides Stilbenes Phenols and Derivatives Dicarboxylic Acids and Derivatives Dihydrofurans Polyols Carboxylic Acid Esters Enolates Ethers Polyamines Enols phenol derivative benzene dicarboxylic acid derivative dihydrofuran polyol carboxylic acid ester ether enol polyamine enolate carboxylic acid derivative logP 2.64 ALOGPS logS -4.6 ALOGPS Water Solubility 9.42e-03 g/l ALOGPS logP 3.01 ChemAxon IUPAC Name 2,3-dimethyl (1S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate ChemAxon Traditional IUPAC Name 2,3-dimethyl (1S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate ChemAxon Molecular Weight 394.3741 ChemAxon Monoisotopic Weight 394.10525293 ChemAxon SMILES [H][C@]12O[C@]([H])(C(C(=O)OC)=C1C(=O)OC)C(=C2C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 ChemAxon Molecular Formula C22H18O7 ChemAxon InChI InChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+ ChemAxon InChIKey InChIKey=CRLQCBACIMUGDZ-BGYRXZFFSA-N ChemAxon Polar Surface Area (PSA) 102.29 ChemAxon Refractivity 103.3 ChemAxon Polarizability 40.03 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.91 ChemAxon pKa (strongest basic) -4.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 11531308 PubChem Substance 99444403 ChemSpider 9706091 PDB HZ3 BE0000123 Estrogen receptor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Estrogen receptor Involved in transcription factor activity Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues ESR1 6q25.1 Nucleus None 8.14 66217.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3467 GenAtlas ESR1 GeneCards ESR1 GenBank Gene Database X03635 GenBank Protein Database 31234 IUPHAR 620 Guide to Pharmacology 107 UniProtKB P03372 UniProt Accession ESR1_HUMAN ER ER-alpha Estradiol receptor >Estrogen receptor MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAY EFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPF LQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAK ETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQAC RLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKR SKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINW AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEG MVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLD KITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLL LEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV >1788 bp ATGACCATGACCCTCCACACCAAAGCATCTGGGATGGCCCTACTGCATCAGATCCAAGGG AACGAGCTGGAGCCCCTGAACCGTCCGCAGCTCAAGATCCCCCTGGAGCGGCCCCTGGGC GAGGTGTACCTGGACAGCAGCAAGCCCGCCGTGTACAACTACCCCGAGGGCGCCGCCTAC GAGTTCAACGCCGCGGCCGCCGCCAACGCGCAGGTCTACGGTCAGACCGGCCTCCCCTAC GGCCCCGGGTCTGAGGCTGCGGCGTTCGGCTCCAACGGCCTGGGGGGTTTCCCCCCACTC AACAGCGTGTCTCCGAGCCCGCTGATGCTACTGCACCCGCCGCCGCAGCTGTCGCCTTTC CTGCAGCCCCACGGCCAGCAGGTGCCCTACTACCTGGAGAACGAGCCCAGCGGCTACACG GTGCGCGAGGCCGGCCCGCCGGCATTCTACAGGCCAAATTCAGATAATCGACGCCAGGGT GGCAGAGAAAGATTGGCCAGTACCAATGACAAGGGAAGTATGGCTATGGAATCTGCCAAG GAGACTCGCTACTGTGCAGTGTGCAATGACTATGCTTCAGGCTACCATTATGGAGTCTGG TCCTGTGAGGGCTGCAAGGCCTTCTTCAAGAGAAGTATTCAAGGACATAACGACTATATG TGTCCAGCCACCAACCAGTGCACCATTGATAAAAACAGGAGGAAGAGCTGCCAGGCCTGC CGGCTCCGCAAATGCTACGAAGTGGGAATGATGAAAGGTGGGATACGAAAAGACCGAAGA GGAGGGAGAATGTTGAAACACAAGCGCCAGAGAGATGATGGGGAGGGCAGGGGTGAAGTG GGGTCTGCTGGAGACATGAGAGCTGCCAACCTTTGGCCAAGCCCGCTCATGATCAAACGC TCTAAGAAGAACAGCCTGGCCTTGTCCCTGACGGCCGACCAGATGGTCAGTGCCTTGTTG GATGCTGAGCCCCCCATACTCTATTCCGAGTATGATCCTACCAGACCCTTCAGTGAAGCT TCGATGATGGGCTTACTGACCAACCTGGCAGACAGGGAGCTGGTTCACATGATCAACTGG GCGAAGAGGGTGCCAGGCTTTGTGGATTTGACCCTCCATGATCAGGTCCACCTTCTAGAA TGTGCCTGGCTAGAGATCCTGATGATTGGTCTCGTCTGGCGCTCCATGGAGCACCCAGTG AAGCTACTGTTTGCTCCTAACTTGCTCTTGGACAGGAACCAGGGAAAATGTGTAGAGGGC ATGGTGGAGATCTTCGACATGCTGCTGGCTACATCATCTCGGTTCCGCATGATGAATCTG CAGGGAGAGGAGTTTGTGTGCCTCAAATCTATTATTTTGCTTAATTCTGGAGTGTACACA TTTCTGTCCAGCACCCTGAAGTCTCTGGAAGAGAAGGACCATATCCACCGAGTCCTGGAC AAGATCACAGACACTTTGATCCACCTGATGGCCAAGGCAGGCCTGACCCTGCAGCAGCAG CACCAGCGGCTGGCCCAGCTCCTCCTCATCCTCTCCCACATCAGGCACATGAGTAACAAA GGCATGGAGCATCTGTACAGCATGAAGTGCAAGAACGTGGTGCCCCTCTATGACCTGCTG CTGGAGATGCTGGACGCCCACCGCCTACATGCGCCCACTAGCCGTGGAGGGGCATCCGTG GAGGAGACGGACCAAAGCCACTTGGCCACTGCGGGCTCTACTTCATCGCATTCCTTGCAA AAGTATTACATCACGGGGGAGGCAGAGGGTTTCCCTGCCACAGTCTGA PF00104 Hormone_recep PF00105 zf-C4 PF02159 Oest_recep component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle function signal transducer activity function receptor activity function nucleic acid binding function binding function steroid hormone receptor activity function ion binding function transcription factor activity function steroid binding function cation binding function ligand-dependent nuclear receptor activity function transition metal ion binding function DNA binding function zinc ion binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism BE0003740 Nuclear receptor coactivator 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor coactivator 2 Involved in nuclear hormone receptor binding Transcriptional coactivator for steroid receptors and nuclear receptors. Coactivator of the steroid binding domain (AF- 2) but not of the modulating N-terminal domain (AF-1). Required with NCOA1 to control energy balance between white and brown adipose tissues NCOA2 8q13.3 Nucleus None 6.62 159155.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7669 GeneCards NCOA2 GenBank Gene Database X97674 GenBank Protein Database 1877215 UniProtKB Q15596 UniProt Accession NCOA2_HUMAN hTIF2 NCoA-2 Transcriptional intermediary factor 2 >Nuclear receptor coactivator 2 MSGMGENTSDPSRAETRKRKECPDQLGPSPKRNTEKRNREQENKYIEELAELIFANFNDI DNFNFKPDKCAILKETVKQIRQIKEQEKAAAANIDEVQKSDVSSTGQGVIDKDALGPMML EALDGFFFVVNLEGNVVFVSENVTQYLRYNQEELMNKSVYSILHVGDHTEFVKNLLPKSI VNGGSWSGEPPRRNSHTFNCRMLVKPLPDSEEEGHDNQEAHQKYETMQCFAVSQPKSIKE EGEDLQSCLICVARRVPMKERPVLPSSESFTTRQDLQGKITSLDTSTMRAAMKPGWEDLV RRCIQKFHAQHEGESVSYAKRHHHEVLRQGLAFSQIYRFSLSDGTLVAAQTKSKLIRSQT TNEPQLVISLHMLHREQNVCVMNPDLTGQTMGKPLNPISSNSPAHQALCSGNPGQDMTLS SNINFPINGPKEQMGMPMGRFGGSGGMNHVSGMQATTPQGSNYALKMNSPSQSSPGMNPG QPTSMLSPRHRMSPGVAGSPRIPPSQFSPAGSLHSPVGVCSSTGNSHSYTNSSLNALQAL SEGHGVSLGSSLASPDLKMGNLQNSPVNMNPPPLSKMGSLDSKDCFGLYGEPSEGTTGQA ESSCHPGEQKETNDPNLPPAVSSERADGQSRLHDSKGQTKLLQLLTTKSDQMEPSPLASS LSDTNKDSTGSLPGSGSTHGTSLKEKHKILHRLLQDSSSPVDLAKLTAEATGKDLSQESS STAPGSEVTIKQEPVSPKKKENALLRYLLDKDDTKDIGLPEITPKLERLDSKTDPASNTK LIAMKTEKEEMSFEPGDQPGSELDNLEEILDDLQNSQLPQLFPDTRPGAPAGSVDKQAII NDLMQLTAENSPVTPVGAQKTALRISQSTFNNPRPGQLGRLLPNQNLPLDITLQSPTGAG PFPPIRNSSPYSVIPQPGMMGNQGMIGNQGNLGNSSTGMIGNSASRPTMPSGEWAPQSSA VRVTCAATTSAMNRPVQGGMIRNPAASIPMRPSSQPGQRQTLQSQVMNIGPSELEMNMGG PQYSQQQAPPNQTAPWPESILPIDQASFASQNRQPFGSSPDDLLCPHPAAESPSDEGALL DQLYLALRNFDGLEEIDRALGIPELVSQSQAVDPEQFSSQDSNIMLEQKAPVFPQQYASQ AQMAQGSYSPMQDPNFHTMGQRPSYATLRMQPRPGLRPTGLVQNQPNQLRLQLQHRLQAQ QNRQPLMNQISNVSNVNLTLRPGVPTQAPINAQMLAQRQREILNQHLRQRQMHQQQQVQQ RTLMMRGQGLNMTPSMVAPSGMPATMSNPRIPQANAQQFPFPPNYGISQQPDPGFTGATT PQSPLMSPRMAHTQSPMMQQSQANPAYQAPSDINGWAQGNMGGNSMFSQQSPPHFGQQAN TSMYSNNMNINVSMATNTGGMSSMNQMTGQISMTSVTSVPTSGLSSMGPEQVNDPALRGG NLFPNQLPGMDMIKQEGDTTRKYC >4395 bp ATGAGTGGGATGGGAGAAAATACCTCTGACCCCTCCAGGGCAGAGACAAGAAAGCGCAAG GAATGTCCTGACCAACTTGGACCCAGCCCCAAAAGGAACACTGAAAAACGTAATCGTGAA CAGGAAAATAAATATATAGAAGAACTTGCAGAGTTGATTTTTGCAAATTTTAATGATATA GACAACTTTAACTTCAAACCTGACAAATGTGCAATCTTAAAAGAAACTGTGAAGCAAATT CGTCAGATCAAAGAACAAGAGAAAGCAGCAGCTGCCAACATAGATGAAGTGCAGAAGTCA GATGTATCCTCTACAGGGCAGGGTGTCATCGACAAGGATGCGCTGGGGCCTATGATGCTT GAGGCCCTTGATGGGTTCTTCTTTGTAGTGAACCTGGAAGGCAACGTTGTGTTTGTGTCA GAGAATGTGACACAGTATCTAAGGTATAACCAAGAAGAGCTGATGAACAAAAGTGTATAT AGCATCTTGCATGTTGGGGACCACACGGAATTTGTCAAAAACCTGCTGCCAAAGTCTATA GTAAATGGGGGATCTTGGTCTGGCGAACCTCCGAGGCGGAACAGCCATACCTTCAATTGT CGGATGCTGGTAAAACCTTTACCTGATTCAGAAGAGGAGGGTCATGATAACCAGGAAGCT CATCAGAAATATGAAACTATGCAGTGCTTCGCTGTCTCTCAACCAAAGTCCATCAAAGAA GAAGGAGAAGATTTGCAGTCCTGCTTGATTTGCGTGGCAAGAAGAGTTCCCATGAAGGAA AGACCAGTTCTTCCCTCATCAGAAAGTTTTACTACTCGCCAGGATCTCCAAGGCAAGATC ACGTCTCTGGATACCAGCACCATGAGAGCAGCCATGAAACCAGGCTGGGAGGACCTGGTA AGAAGGTGTATTCAGAAGTTCCATGCGCAGCATGAAGGAGAATCTGTGTCCTATGCTAAG AGGCATCATCATGAAGTACTGAGACAAGGATTGGCATTCAGTCAAATCTATCGTTTTTCC TTGTCTGATGGCACTCTTGTTGCTGCACAAACGAAGAGCAAACTCATCCGTTCTCAGACT ACTAATGAACCTCAACTTGTAATATCTTTACATATGCTTCACAGAGAGCAGAATGTGTGT GTGATGAATCCGGATCTGACTGGACAAACGATGGGGAAGCCACTGAATCCAATTAGCTCT AACAGCCCTGCCCATCAGGCCCTGTGCAGTGGGAACCCAGGTCAGGACATGACCCTCAGT AGCAATATAAATTTTCCCATAAATGGCCCAAAGGAACAAATGGGCATGCCCATGGGCAGG TTTGGTGGTTCTGGGGGAATGAACCATGTGTCAGGCATGCAAGCAACCACTCCTCAGGGT AGTAACTATGCACTCAAAATGAACAGCCCCTCACAAAGCAGCCCTGGCATGAATCCAGGA CAGCCCACCTCCATGCTTTCACCAAGGCATCGCATGAGCCCTGGAGTGGCTGGCAGCCCT CGAATCCCACCCAGTCAGTTTTCCCCTGCAGGAAGCTTGCATTCCCCTGTGGGAGTTTGC AGCAGCACAGGAAATAGCCATAGTTATACCAACAGCTCCCTCAATGCACTTCAGGCCCTC AGCGAGGGGCACGGGGTCTCATTAGGGTCATCGTTGGCTTCACCAGACCTAAAAATGGGC AATTTGCAAAACTCCCCAGTTAATATGAATCCTCCCCCACTCAGCAAGATGGGAAGCTTG GACTCAAAAGACTGTTTTGGACTATATGGGGAGCCCTCTGAAGGTACAACTGGACAAGCA GAGAGCAGCTGCCATCCTGGAGAGCAAAAGGAAACAAATGACCCCAACCTGCCCCCGGCC GTGAGCAGTGAGAGAGCTGACGGGCAGAGCAGACTGCATGACAGCAAAGGGCAGACCAAA CTCCTGCAGCTGCTGACCACCAAATCTGATCAGATGGAGCCCTCGCCCTTAGCCAGCTCT TTGTCGGATACAAACAAAGACTCCACAGGTAGCTTGCCTGGTTCTGGGTCTACACATGGA ACCTCGCTCAAGGAGAAGCATAAAATTTTGCACAGACTCTTGCAGGACAGCAGTTCCCCT GTGGACTTGGCCAAGTTAACAGCAGAAGCCACAGGCAAAGACCTGAGCCAGGAGTCCAGC AGCACAGCTCCTGGATCAGAAGTGACTATTAAACAAGAGCCGGTGAGCCCCAAGAAGAAA GAGAATGCACTACTTCGCTATTTGCTAGATAAAGATGATACTAAAGATATTGGTTTACCA GAAATAACCCCCAAACTTGAGAGACTGGACAGTAAGACAGATCCTGCCAGTAACACAAAA TTAATAGCAATGAAAACTGAGAAGGAGGAGATGAGCTTTGAGCCTGGTGACCAGCCTGGC AGTGAGCTGGACAACTTGGAGGAGATTTTGGATGATTTGCAGAATAGTCAATTACCACAG CTTTTCCCAGACACGAGGCCAGGCGCCCCTGCTGGATCAGTTGACAAGCAAGCCATCATC AATGACCTCATGCAACTCACAGCTGAAAACAGCCCTGTCACACCTGTTGGAGCCCAGAAA ACAGCACTGCGAATTTCACAGAGCACTTTTAATAACCCACGACCAGGGCAACTGGGCAGG TTATTGCCAAACCAGAATTTACCACTTGACATCACATTGCAAAGCCCAACTGGTGCTGGA CCTTTCCCACCAATCAGAAACAGTAGTCCCTACTCAGTGATACCTCAGCCAGGAATGATG GGTAATCAAGGGATGATAGGAAACCAAGGAAATTTAGGGAACAGTAGCACAGGAATGATT GGTAACAGTGCTTCTCGGCCTACTATGCCATCTGGAGAATGGGCACCGCAGAGTTCGGCT GTGAGAGTCACCTGTGCTGCTACCACCAGTGCCATGAACCGGCCAGTCCAAGGAGGTATG ATTCGGAACCCAGCAGCCAGCATCCCCATGAGGCCCAGCAGCCAGCCTGGCCAAAGACAG ACGCTTCAGTCTCAGGTCATGAATATAGGGCCATCTGAATTAGAGATGAACATGGGGGGA CCTCAGTATAGCCAACAACAAGCTCCTCCAAATCAGACTGCCCCATGGCCTGAAAGCATC CTGCCTATAGACCAGGCGTCTTTTGCCAGCCAAAACAGGCAGCCATTTGGCAGTTCTCCA GATGACTTGCTATGTCCACATCCTGCAGCTGAGTCTCCGAGTGATGAGGGAGCTCTCCTG GACCAGCTGTATCTGGCCTTGCGGAATTTTGATGGCCTGGAGGAGATTGATAGAGCCTTA GGAATACCCGAACTGGTCAGCCAGAGCCAAGCAGTAGATCCAGAACAGTTCTCAAGTCAG GATTCCAACATCATGCTGGAGCAGAAGGCGCCCGTTTTCCCACAGCAGTATGCATCTCAG GCACAAATGGCCCAGGGTAGCTATTCTCCCATGCAAGATCCAAACTTTCACACCATGGGA CAGCGGCCTAGTTATGCCACACTCCGTATGCAGCCCAGACCGGGCCTCAGGCCCACGGGC CTAGTGCAGAACCAGCCAAATCAACTAAGACTTCAACTTCAGCATCGCCTCCAAGCACAG CAGAATCGCCAGCCACTTATGAATCAAATCAGCAATGTTTCCAATGTGAACTTGACTCTG AGGCCTGGAGTACCAACACAGGCACCTATTAATGCACAGATGCTGGCCCAGAGACAGAGG GAAATCCTGAACCAGCATCTTCGACAGAGACAAATGCATCAGCAACAGCAAGTTCAGCAA CGAACTTTGATGATGAGAGGACAAGGGTTGAATATGACACCAAGCATGGTGGCTCCTAGT GGTATGCCAGCAACTATGAGCAACCCTCGGATTCCCCAGGCAAATGCACAGCAGTTTCCA TTTCCTCCAAACTACGGAATAAGTCAGCAACCTGATCCAGGCTTTACTGGGGCTACGACT CCCCAGAGCCCACTTATGTCACCCCGAATGGCACATACACAGAGTCCCATGATGCAACAG TCTCAGGCCAACCCAGCCTATCAGGCCCCCTCCGACATAAATGGATGGGCGCAGGGGAAC ATGGGCGGAAACAGCATGTTTTCCCAGCAGTCCCCACCACACTTTGGGCAGCAAGCAAAC ACCAGCATGTACAGTAACAACATGAACATCAATGTGTCCATGGCGACCAACACAGGTGGC ATGAGCAGCATGAACCAGATGACAGGACAGATCAGCATGACCTCAGTGACCTCCGTGCCT ACGTCAGGGCTGTCCTCCATGGGTCCCGAGCAGGTTAATGATCCTGCTCTGAGGGGAGGC AACCTGTTCCCAAACCAGCTGCCTGGAATGGATATGATTAAGCAGGAGGGAGACACAACA CGGAAATATTGCTGA PF00989 PAS PF07469 DUF1518 PF08815 Nuc_rec_co-act PF08832 SRC-1 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function protein binding function signal transducer activity function transcription factor binding function transcription regulator activity function transcription cofactor activity function transcription coactivator activity function binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process cellular process process cell communication process signal transduction process regulation of biological process process regulation of physiological process process regulation of metabolism "
drug:dioxothiomolybdenum(VI) ion	" experimental This compound belongs to the transition metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a transition metal. Transition Metal Oxides Inorganic Compounds Mixed Metal/Non-metal Compounds Transition Metal Organides Transition Metal Oxides logP -0.3 ChemAxon IUPAC Name molybdenumoylthiol ChemAxon Traditional IUPAC Name molybdenumoylthiol ChemAxon Molecular Weight 161.01 ChemAxon Monoisotopic Weight 162.875132812 ChemAxon SMILES S[Mo](=O)=O ChemAxon Molecular Formula HMoO2S ChemAxon InChI InChI=1S/Mo.2O.H2S/h;;;1H2/q+1;;;/p-1 ChemAxon InChIKey InChIKey=BDSRWPHSAKXXRG-UHFFFAOYSA-M ChemAxon Polar Surface Area (PSA) 34.14 ChemAxon Refractivity 9.44 ChemAxon Polarizability 7.48 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 8.65 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 5162682 PubChem Substance 46508283 ChemSpider 21542383 PDB MOS BE0002204 Xanthine dehydrogenase/oxidase Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Xanthine dehydrogenase/oxidase Nucleotide transport and metabolism This enzyme can be converted from the dehydrogenase form (D) to the oxidase form (O) irreversibly by proteolysis or reversibly through the oxidation of sulfhydryl groups XDH 2p23.1 Peroxisome None 7.7 146426.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:12805 GenAtlas XDH GeneCards XDH GenBank Gene Database D11456 GenBank Protein Database 10336525 UniProtKB P47989 UniProt Accession XDH_HUMAN EC 1.17.1.4 EC 1.17.3.2 Xanthine oxidase XD XO >Xanthine dehydrogenase/oxidase [Includes: Xanthine dehydrogenase MTADKLVFFVNGRKVVEKNADPETTLLAYLRRKLGLSGTKLGCGEGGCGACTVMLSKYDR LQNKIVHFSANACLAPICSLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGI VMSMYTLLRNQPEPTMEEIENAFQGNLCRCTGYRPILQGFRTFARDGGCCGGDGNNPNCC MNQKKDHSVSLSPSLFKPEEFTPLDPTQEPIFPPELLRLKDTPRKQLRFEGERVTWIQAS TLKELLDLKAQHPDAKLVVGNTEIGIEMKFKNMLFPMIVCPAWIPELNSVEHGPDGISFG AACPLSIVEKTLVDAVAKLPAQKTEVFRGVLEQLRWFAGKQVKSVASVGGNIITASPISD LNPVFMASGAKLTLVSRGTRRTVQMDHTFFPGYRKTLLSPEEILLSIEIPYSREGEYFSA FKQASRREDDIAKVTSGMRVLFKPGTTEVQELALCYGGMANRTISALKTTQRQLSKLWKE ELLQDVCAGLAEELHLPPDAPGGMVDFRCTLTLSFFFKFYLTVLQKLGQENLEDKCGKLD PTFASATLLFQKDPPADVQLFQEVPKGQSEEDMVGRPLPHLAADMQASGEAVYCDDIPRY ENELSLRLVTSTRAHAKIKSIDTSEAKKVPGFVCFISADDVPGSNITGICNDETVFAKDK VTCVGHIIGAVVADTPEHTQRAAQGVKITYEELPAIITIEDAIKNNSFYGPELKIEKGDL KKGFSEADNVVSGEIYIGGQEHFYLETHCTIAVPKGEAGEMELFVSTQNTMKTQSFVAKM LGVPANRIVVRVKRMGGGFGGKETRSTVVSTAVALAAYKTGRPVRCMLDRDEDMLITGGR HPFLARYKVGFMKTGTVVALEVDHFSNVGNTQDLSQSIMERALFHMDNCYKIPNIRGTGR LCKTNLPSNTAFRGFGGPQGMLIAECWMSEVAVTCGMPAEEVRRKNLYKEGDLTHFNQKL EGFTLPRCWEECLASSQYHARKSEVDKFNKENCWKKRGLCIIPTKFGISFTVPFLNQAGA LLHVYTDGSVLLTHGGTEMGQGLHTKMVQVASRALKIPTSKIYISETSTNTVPNTSPTAA SVSADLNGQAVYAACQTILKRLEPYKKKNPSGSWEDWVTAAYMDTVSLSATGFYRTPNLG YSFETNSGNPFHYFSYGVACSEVEIDCLTGDHKNLRTDIVMDVGSSLNPAIDIGQVEGAF VQGLGLFTLEELHYSPEGSLHTRGPSTYKIPAFGSIPIEFRVSLLRDCPNKKAIYASKAV GEPPLFLAASIFFAIKDAIRAARAQHTGNNVKELFRLDSPATPEKIRNACVDKFTTLCVT GVPENCKPWSVRV >4002 bp ATGACAGCAGACAAATTGGTTTTCTTTGTGAATGGCAGAAAGGTGGTGGAGAAAAATGCA GATCCAGAGACAACCCTTTTGGCCTACCTGAGAAGAAAGTTGGGGCTGAGTGGAACCAAG CTCGGCTGTGGAGAGGGGGGCTGCGGGGCTTGCACAGTGATGCTCTCCAAGTATGATCGT CTGCAGAACAAGATCGTCCACTTTTCTGCCAATGCCTGCCTGGCCCCCATCTGCTCCTTG CACCATGTTGCAGTGACAACTGTGGAAGGAATAGGAAGCACCAAGACGAGGCTGCATCCT GTGCAGGAGAGAATTGCCAAAAGCCACGGCTCCCAGTGCGGGTTCTGCACCCCTGGCATC GTCATGAGTATGTACACACTGCTCCGGAATCAGCCCGAGCCCACCATGGAGGAGATTGAG AATGCCTTCCAAGGAAATCTGTGCCGCTGCACAGGCTACAGACCCATCCTCCAGGGCTTC CGGACCTTTGCCAGGGATGGTGGATGCTGTGGAGGAGATGGGAATAATCCAAATTGCTGC ATGAACCAGAAGAAAGACCACTCAGTCAGCCTCTCGCCATCTTTATTCAAACCAGAGGAG TTCACGCCCCTGGATCCAACCCAGGAGCCCATTTTTCCCCCAGAGTTGCTGAGGCTGAAA GACACTCCTCGGAAGCAGCTGCGATTTGAAGGGGAGCGTGTGACGTGGATACAGGCCTCA ACCCTCAAGGAGCTGCTGGACCTCAAGGCTCAGCACCCTGACGCCAAGCTGGTCGTGGGG AACACGGAGATTGGCATTGAGATGAAGTTCAAGAATATGCTGTTTCCTATGATTGTCTGC CCAGCCTGGATCCCTGAGCTGAATTCGGTAGAACATGGACCCGACGGTATCTCCTTTGGA GCTGCTTGCCCCCTGAGCATTGTGGAAAAAACCCTGGTGGATGCTGTTGCTAAGCTTCCT GCCCAAAAGACAGAGGTGTTCAGAGGGGTCCTGGAGCAGCTGCGCTGGTTTGCTGGGAAG CAAGTCAAGTCTGTGGCGTCCGTTGGAGGGAACATCATCACTGCCAGCCCCATCTCCGAC CTCAACCCCGTGTTCATGGCCAGTGGGGCCAAGCTGACACTTGTGTCCAGAGGCACCAGG AGAACTGTCCAGATGGACCACACCTTCTTCCCTGGCTACAGAAAGACCCTGCTGAGCCCG GAGGAGATACTGCTCTCCATAGAGATCCCCTACAGCAGGGAGGGGGAGTATTTCTCAGCA TTCAAGCAGGCCTCCCGGAGAGAAGATGACATTGCCAAGGTAACCAGTGGCATGAGAGTT TTATTCAAGCCAGGAACCACAGAGGTACAGGAGCTGGCCCTTTGCTATGGTGGAATGGCC AACAGAACCATCTCAGCCCTCAAGACCACTCAGAGGCAGCTTTCCAAGCTCTGGAAGGAG GAGCTGCTGCAGGACGTGTGTGCAGGACTGGCAGAGGAGCTGCATCTGCCTCCCGATGCC CCTGGTGGCATGGTGGACTTCCGGTGCACCCTCACCCTCAGCTTCTTCTTCAAGTTCTAC CTGACAGTCCTTCAGAAGCTGGGCCAAGAGAACCTGGAAGACAAGTGTGGTAAACTGGAC CCCACTTTCGCCAGTGCAACTTTACTGTTTCAGAAAGACCCCCCAGCCGATGTCCAGCTC TTCCAAGAGGTGCCCAAGGGTCAGTCTGAGGAGGACATGGTGGGCCGGCCCCTGCCCCAC CTGGCAGCGGACATGCAGGCCTCTGGTGAGGCCGTGTACTGTGACGACATTCCTCGCTAC GAGAATGAGCTGTCTCTCCGGCTGGTCACCAGCACCCGGGCCCACGCCAAGATCAAGTCC ATAGATACATCAGAAGCTAAGAAGGTTCCAGGGTTTGTTTGTTTCATTTCCGCTGATGAT GTTCCTGGGAGTAACATAACTGGAATTTGTAATGATGAGACAGTCTTTGCGAAGGATAAG GTTACTTGTGTTGGGCATATCATTGGTGCTGTGGTTGCTGACACCCCGGAACACACACAG AGAGCTGCCCAAGGGGTGAAAATCACCTATGAAGAACTACCAGCCATTATCACAATTGAG GATGCTATAAAGAACAACTCCTTTTATGGACCTGAGCTGAAGATCGAGAAAGGGGACCTA AAGAAGGGGTTTTCCGAAGCAGATAATGTTGTGTCAGGGGAGATATACATCGGTGGCCAA GAGCACTTCTACCTGGAGACTCACTGCACCATTGCTGTTCCAAAAGGCGAGGCAGGGGAG ATGGAGCTCTTTGTGTCTACACAGAACACCATGAAGACCCAGAGCTTTGTTGCAAAAATG TTGGGGGTTCCAGCAAACCGGATTGTGGTTCGAGTGAAGAGAATGGGAGGAGGCTTTGGA GGCAAGGAGACCCGGAGCACTGTGGTGTCCACGGCAGTGGCCCTGGCTGCATATAAGACC GGCCGCCCTGTGCGATGCATGCTGGACCGTGATGAGGACATGCTGATAACTGGTGGCAGA CATCCCTTCCTGGCCAGATACAAGGTTGGCTTCATGAAGACTGGGACAGTTGTGGCTCTT GAGGTGGACCACTTCAGCAATGTGGGGAACACCCAGGATCTCTCTCAGAGTATTATGGAA CGAGCTTTATTCCACATGGACAACTGCTATAAAATCCCCAACATCCGGGGCACTGGGCGG CTGTGCAAAACCAACCTTCCCTCCAACACGGCCTTCCGGGGCTTTGGGGGGCCCCAGGGG ATGCTCATTGCCGAGTGCTGGATGAGTGAAGTTGCAGTGACCTGTGGGATGCCTGCAGAG GAGGTGCGGAGAAAAAACCTGTACAAAGAAGGGGACCTGACACACTTCAACCAGAAGCTT GAGGGTTTCACCTTGCCCAGATGCTGGGAAGAATGCCTAGCAAGCTCTCAGTATCATGCT CGGAAGAGTGAGGTTGACAAGTTCAACAAGGAGAATTGTTGGAAAAAGAGAGGATTGTGC ATAATTCCCACCAAGTTTGGAATAAGCTTCACAGTTCCTTTTCTGAATCAGGCAGGAGCC CTACTTCATGTGTACACAGATGGCTCTGTGCTGCTGACCCACGGGGGGACTGAGATGGGC CAAGGCCTTCATACCAAAATGGTCCAGGTGGCCAGTAGAGCTCTGAAAATCCCCACCTCT AAGATTTATATCAGCGAGACAAGCACTAACACTGTGCCCAACACCTCTCCCACGGCTGCC TCTGTCAGCGCTGACCTCAATGGACAGGCCGTCTATGCGGCTTGTCAGACCATCTTGAAA AGGCTGGAACCCTACAAGAAGAAGAATCCCAGTGGCTCCTGGGAAGACTGGGTCACAGCT GCCTACATGGACACAGTGAGCTTGTCTGCCACTGGGTTTTATAGAACACCCAATCTGGGC TACAGCTTTGAGACTAACTCAGGGAACCCCTTCCACTACTTCAGCTATGGGGTGGCTTGC TCTGAAGTAGAAATCGACTGCCTAACAGGAGATCATAAGAACCTCCGCACAGATATTGTC ATGGATGTTGGCTCCAGTCTAAACCCTGCCATTGATATTGGACAGGTGGAAGGGGCATTT GTCCAGGGCCTTGGCCTCTTCACCCTAGAGGAGCTACACTATTCCCCCGAGGGGAGCCTG CACACCCGTGGCCCTAGCACCTACAAGATCCCGGCATTTGGCAGCATCCCCATTGAGTTC AGGGTGTCCCTGCTCCGCGACTGCCCCAACAAGAAGGCCATCTATGCATCGAAGGCTGTT GGAGAGCCGCCCCTCTTCCTGGCTGCTTCTATCTTCTTTGCCATCAAAGATGCCATCCGT GCAGCTCGAGCTCAGCACACAGGTAATAACGTGAAGGAACTCTTCCGGCTAGACAGCCCT GCCACCCCGGAGAAGATCCGCAATGCCTGCGTGGACAAGTTCACCACCCTGTGTGTCACT GGTGTCCCAGAAAACTGCAAACCCTGGTCTGTGAGGGTCTAA PF00111 Fer2 PF01315 Ald_Xan_dh_C PF02738 Ald_Xan_dh_C2 PF01799 Fer2_2 PF03450 CO_deh_flav_C PF00941 FAD_binding_5 function oxidoreductase activity function ion binding function cation binding function transition metal ion binding function iron ion binding function transporter activity function binding function electron transporter activity function catalytic activity function metal ion binding process physiological process process generation of precursor metabolites and energy process electron transport process metabolism process cellular metabolism "
drug:doxorubicin TransDrug	"Doxorubicin Transdrug(R) is an investigational drug to treat hepatocellular carcinoma (HCC), primary liver cancer."
drug:dust mite allergen extracts	"Dust mite allergen extracts is new allergy vaccine which is currently under clinical evaluation for the prevention or relief of symptoms caused by specific dust mite. It consists of a 50:50 mixture of the mite Dermatophagoides pteronyssinus and D. farinae protein derived from aqueous extracts of the mites which is chemically modified by glutaraldehyde and adsorbed onto -tyrosine with addition of the immunostimulatory adjuvant, monophosphoryl lipid A “Polymite�. "
drug:eiRNA	"eiRNA (expressed interfering RNA) is an approach to RNAi therapeutics, whereby a plasmid DNA coding for desired dsRNA is delivered to diseased cells enabling the cells to carry out dsRNA production internally thereby invoking the RNAi response against a targeted disease causing gene."
drug:ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate	" experimental This compound belongs to the indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Indolecarboxylic Acids and Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indolecarboxylic Acids and Derivatives Alpha Amino Acids and Derivatives Indoles Pyrrole Carboxylic Acids and Derivatives Chlorobenzenes N-methylpyrroles Aryl Chlorides Carboxylic Acid Esters Enamines Dialkyl Ethers Enolates Nitriles Polyamines Organochlorides alpha-amino acid or derivative indole pyrrole-2-carboxylic acid or derivative chlorobenzene n-methylpyrrole benzene substituted pyrrole n-substituted pyrrole aryl halide aryl chloride pyrrole carboxylic acid ester enolate nitrile carbonitrile ether enamine dialkyl ether polyamine carboxylic acid derivative organonitrogen compound organochloride amine organohalogen logP 3.53 ALOGPS logS -4 ALOGPS Water Solubility 3.59e-02 g/l ALOGPS logP 3.01 ChemAxon IUPAC Name ethyl 3-[(1E)-2-amino-1-cyanoeth-1-en-1-yl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate ChemAxon Traditional IUPAC Name ethyl 3-[(1E)-2-amino-1-cyanoeth-1-en-1-yl]-6,7-dichloro-1-methylindole-2-carboxylate ChemAxon Molecular Weight 338.189 ChemAxon Monoisotopic Weight 337.038482089 ChemAxon SMILES CCOC(=O)C1=C(\C(=C/N)C#N)C2=C(N1C)C(Cl)=C(Cl)C=C2 ChemAxon Molecular Formula C15H13Cl2N3O2 ChemAxon InChI InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6- ChemAxon InChIKey InChIKey=CXJCGSPAPOTTSF-VURMDHGXSA-N ChemAxon Polar Surface Area (PSA) 81.04 ChemAxon Refractivity 86.6 ChemAxon Polarizability 32.76 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 2.04 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChemSpider 22378449 PDB V25 BE0001824 Dual specificity protein kinase CLK1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dual specificity protein kinase CLK1 Involved in protein kinase activity Phosphorylates serine- and arginine-rich (SR) proteins of the spliceosomal complex may be a constituent of a network of regulatory mechanisms that enable SR proteins to control RNA splicing. Phosphorylates serines, threonines and tyrosines CLK1 2q33 Nucleus None 9.02 57206.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:2068 GenAtlas CLK1 GeneCards CLK1 GenBank Gene Database L29219 GenBank Protein Database 632964 UniProtKB P49759 UniProt Accession CLK1_HUMAN CDC-like kinase 1 EC 2.7.12.1 >Dual specificity protein kinase CLK1 MRHSKRTYCPDWDDKDWDYGKWRSSSSHKRRKRSHSSAQENKRCKYNHSKMCDSHYLESR SINEKDYHSRRYIDEYRNDYTQGCEPGHRQRDHESRYQNHSSKSSGRSGRSSYKSKHRIH HSTSHRRSHGKSHRRKRTRSVEDDEEGHLICQSGDVLSARYEIVDTLGEGAFGKVVECID HKAGGRHVAVKIVKNVDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIV FELLGLSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSD YTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILALGWSQPC DVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQKTRKRKYFHHDRLDWD EHSSAGRYVSRACKPLKEFMLSQDVEHERLFDLIQKMLEYDPAKRITLREALKHPFFDLL KKSI >1455 bp ATGAGACACTCAAAGAGAACTTACTGTCCTGATTGGGATGACAAGGATTGGGATTATGGA AAATGGAGGAGCAGCAGCAGTCATAAAAGAAGGAAGAGATCACATAGCAGTGCCCAGGAG AACAAGCGCTGCAAATACAATCACTCTAAAATGTGTGATAGCCATTATTTGGAAAGCAGG TCTATAAATGAGAAAGATTATCATAGTCGACGCTACATTGATGAGTACAGAAATGACTAC ACTCAAGGATGTGAACCTGGACATCGCCAAAGAGACCATGAAAGCCGGTATCAGAACCAT AGTAGCAAGTCTTCTGGTAGAAGTGGAAGAAGTAGTTATAAAAGCAAACACAGGATTCAC CACAGTACTTCACATCGTCGTTCACATGGGAAGAGTCACCGAAGGAAAAGAACCAGGAGT GTAGAGGATGATGAGGAGGGTCACCTGATCTGTCAGAGTGGAGACGTACTAAGTGCAAGA TATGAAATTGTTGATACTTTAGGTGAAGGAGCTTTTGGAAAAGTTGTGGAGTGCATCGAT CATAAAGCGGGAGGTAGACATGTAGCAGTAAAAATAGTTAAAAATGTGGATAGATACTGT GAAGCTGCTCGCTCAGAAATACAAGTTCTGGAACATCTGAATACAACAGACCCCAACAGT ACTTTCCGCTGTGTCCAGATGTTGGAATGGTTTGAGCATCATGGTCACATTTGCATTGTT TTTGAACTATTGGGACTTAGTACTTACGACTTCATTAAAGAAAATGGTTTTCTACCATTT CGACTGGATCATATCAGAAAGATGGCATATCAGATATGCAAGTCTGTGAATTTTTTGCAC AGTAATAAGTTGACTCACACAGACTTAAAGCCTGAAAACATCTTATTTGTGCAGTCTGAC TACACAGAGGCGTATAATCCCAAAATAAAACGTGATGAACGCACCTTAATAAATCCAGAT ATTAAAGTTGTAGACTTTGGTAGTGCAACATATGATGACGAACATCACAGTACATTGGTA TCTACAAGACATTATAGAGCACCTGAAGTTATTTTAGCCCTAGGGTGGTCCCAACCATGT GATGTCTGGAGCATAGGATGCATTCTTATTGAATACTATCTTGGGTTTACCGTATTTCCA ACACACGATAGTAAGGAGCATTTAGCAATGATGGAAAGGATTCTTGGACCTCTACCAAAA CATATGATACAGAAAACCAGGAAACGTAAATATTTTCACCACGATCGATTAGACTGGGAT GAACACAGTTCTGCCGGCAGATATGTTTCAAGAGCCTGTAAACCTCTGAAGGAATTTATG CTTTCTCAAGATGTTGAACATGAGCGTCTCTTTGACCTCATTCAGAAAATGTTGGAGTAT GATCCAGCCAAAAGAATTACTCTCAGAGAAGCCTTAAAGCATCCTTTCTTTGACCTTCTG AAGAAAAGTATATAG PF00069 Pkinase function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification BE0004043 Dual specificity protein kinase CLK3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dual specificity protein kinase CLK3 Involved in ATP binding Phosphorylates serine- and arginine-rich (SR) proteins of the spliceosomal complex. May be a constituent of a network of regulatory mechanisms that enable SR proteins to control RNA splicing. Phosphorylates serines, threonines and tyrosines CLK3 15q24 Nucleus. Cytoplasm (By similarity). Cytoplasmic vesicle, secretory vesicle, acrosome (By similarity) None 10.37 73514.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2071 GeneCards CLK3 GenBank Gene Database L29220 GenBank Protein Database 632970 UniProtKB P49761 UniProt Accession CLK3_HUMAN CDC-like kinase 3 >Dual specificity protein kinase CLK3 MPVLSARRRELADHAGSGRRSGPSPTARSGPHLSALRAQPARAAHLSGRGTYVRRDTAGG GPGQARPLGPPGTSLLGRGARRSGEGWCPGAFESGARAARPPSRVEPRLATAASREGAGL PRAEVAAGSGRGARSGEWGLAAAGAWETMHHCKRYRSPEPDPYLSYRWKRRRSYSREHEG RLRYPSRREPPPRRSRSRSHDRLPYQRRYRERRDSDTYRCEERSPSFGEDYYGPSRSRHR RRSRERGPYRTRKHAHHCHKRRTRSCSSASSRSQQSSKRSSRSVEDDKEGHLVCRIGDWL QERYEIVGNLGEGTFGKVVECLDHARGKSQVALKIIRNVGKYREAARLEINVLKKIKEKD KENKFLCVLMSDWFNFHGHMCIAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALR FLHENQLTHTDLKPENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGSATFDHEHHT TIVATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHENREHLVMMEKILGP IPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPLKSYMLQDSLEHVQLFDLMRRM LEFDPAQRITLAEALLHPFFAGLTPEERSFHTSRNPSR >459 bp ATGCATCACTGTAAGCGATACCGCTCCCCTGAACCAGACCCGTACCTGAGCTACCGATGG AAGAGGAGGAGGTCCTACAGTCGGGAACATGAAGGGAGACTGCGATACCCGTCCCGAAGG GAGCCTCCCCCACGAAGATCTCGGTCCAGAAGCCATGACCGCCTGCCCTACCAGAGGAGG TACCGGGAGCGCCGTGACAGCGATACATACCGGTGTGAAGAGCGGAGCCCATCCTTTGGA GAGGACTACTATGGACCTTCACGTTCTCGTCATCGTCGGCGATCGCGGGAGAGGGGGCCA TACCGGACCCGCAAGCATGCCCACCACTGCCACAAACGCCGCACCAGGTCTTGTAGCAGC GCCTCCTCGATGAGATTGTGGGGAACCTGGGTGAAGGCACCTTTGGCAAGGTGGTGGAGT GCTTGGACCATGCCAGAGGGAAGTCTCAGGTTGCCCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:faropenem medoxomil	"Faropenem medoxomil is an ester prodrug derivative of the beta-lactam antibiotic faropenem. The prodrug form of faropenem offers dramatically improved oral bioavailability and leads to higher systemic concentrations of the drug. Faropenem medoxomil is a broad-spectrum antibiotic that is highly resistant to beta-lactamase degradation. It is being developed jointly by Replidyne, Inc. and Forest Laboratories, Inc."
drug:gabapentin enacarbil	"Gabapentin enacarbil is marketed under the name Horizant®. It is a prodrug of gabapentin, and indicated in adults for the treatment of Restless Legs Syndrome (RLS) and postherpetic neuralgia (PHN). "
drug:gallium maltolate	"Gallium maltolate is Titan’s novel oral agent in development for the potential treatment of chronic bacterial infections, bone disease and cancer."
drug:ginkgolide-A	"A highly active PAF antagonist cage molecule that is isolated from the leaves of the Ginkgo biloba tree. Shows potential in a wide variety of inflammatory and immunological disorders."
drug:ginkgolide-B	" nutraceutical # Wang SJ, Chen HH: Ginkgolide B, a constituent of Ginkgo biloba, facilitates glutamate exocytosis from rat hippocampal nerve terminals. Eur J Pharmacol. 2005 May 9;514(2-3):141-9. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/15910800 This compound belongs to the ginkgolides and bilobalides. These are diterpene lactones whose structure is based either on the gingkolide or the bilobalide skeleton. Ginkgolides and Bilobalides Organic Compounds Lipids Prenol Lipids Terpene Lactones Diterpenes Tricarboxylic Acids and Derivatives Furofurans Oxolanes Tertiary Alcohols Tetrahydrofurans Polyols Lactones Secondary Alcohols Carboxylic Acid Esters Cyclic Alcohols and Derivatives Polyamines Acetals diterpene tricarboxylic acid derivative furofuran gamma butyrolactone oxolane tertiary alcohol cyclic alcohol tetrahydrofuran lactone polyol secondary alcohol carboxylic acid ester ether carboxylic acid derivative polyamine acetal alcohol logP 0.49 ALOGPS logS -1.9 ALOGPS Water Solubility 5.21e+00 g/l ALOGPS logP -0.58 ChemAxon IUPAC Name (1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione ChemAxon Traditional IUPAC Name (1R,3R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione ChemAxon Molecular Weight 424.3986 ChemAxon Monoisotopic Weight 424.136946988 ChemAxon SMILES C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O ChemAxon Molecular Formula C20H24O10 ChemAxon InChI InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1 ChemAxon InChIKey InChIKey=SQOJOAFXDQDRGF-MMQTXUMRSA-N ChemAxon Polar Surface Area (PSA) 148.82 ChemAxon Refractivity 91.38 ChemAxon Polarizability 39.2 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.71 ChemAxon pKa (strongest basic) -3.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 6324617 PubChem Substance 99443280 ChemSpider 21105603 "
drug:ginkgolide-C	" 15291-76-6 nutraceutical This compound belongs to the ginkgolides and bilobalides. These are diterpene lactones whose structure is based either on the gingkolide or the bilobalide skeleton. Ginkgolides and Bilobalides Organic Compounds Lipids Prenol Lipids Terpene Lactones Diterpenes Furofurans Tertiary Alcohols Tetrahydrofurans Oxolanes Secondary Alcohols Lactones Polyols Carboxylic Acid Esters Cyclic Alcohols and Derivatives Polyamines Acetals diterpene furofuran gamma butyrolactone oxolane tertiary alcohol cyclic alcohol tetrahydrofuran lactone polyol secondary alcohol carboxylic acid ester ether carboxylic acid derivative polyamine acetal alcohol logP 0.24 ALOGPS logS -1.7 ALOGPS Water Solubility 8.99e+00 g/l ALOGPS logP -1.6 ChemAxon IUPAC Name (1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione ChemAxon Traditional IUPAC Name (1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione ChemAxon Molecular Weight 440.398 ChemAxon Monoisotopic Weight 440.13186161 ChemAxon SMILES C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O ChemAxon Molecular Formula C20H24O11 ChemAxon InChI InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1 ChemAxon InChIKey InChIKey=AMOGMTLMADGEOQ-DTDWCABLSA-N ChemAxon Polar Surface Area (PSA) 169.05 ChemAxon Refractivity 92.67 ChemAxon Polarizability 40.09 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 11.7 ChemAxon pKa (strongest basic) -3.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 9867869 PubChem Substance 99443281 "
drug:ginkgolide-J	" 107438-79-9 nutraceutical This compound belongs to the ginkgolides and bilobalides. These are diterpene lactones whose structure is based either on the gingkolide or the bilobalide skeleton. Ginkgolides and Bilobalides Organic Compounds Lipids Prenol Lipids Terpene Lactones Diterpenes Furofurans Tertiary Alcohols Tetrahydrofurans Oxolanes Secondary Alcohols Lactones Polyols Carboxylic Acid Esters Cyclic Alcohols and Derivatives Polyamines Acetals diterpene furofuran gamma butyrolactone oxolane tertiary alcohol cyclic alcohol tetrahydrofuran lactone polyol secondary alcohol carboxylic acid ester ether carboxylic acid derivative polyamine acetal alcohol logP 0.23 ALOGPS logS -1.8 ALOGPS Water Solubility 6.96e+00 g/l ALOGPS logP -0.66 ChemAxon IUPAC Name (1R,3R,6R,7S,8S,9R,10S,11S,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione ChemAxon Traditional IUPAC Name (1R,3R,6R,7S,8S,9R,10S,11S,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione ChemAxon Molecular Weight 424.3986 ChemAxon Monoisotopic Weight 424.136946988 ChemAxon SMILES C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O ChemAxon Molecular Formula C20H24O10 ChemAxon InChI InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18+,19-,20-/m1/s1 ChemAxon InChIKey InChIKey=LMEHVEUFNRJAAV-UKWFQYJJSA-N ChemAxon Polar Surface Area (PSA) 148.82 ChemAxon Refractivity 91.46 ChemAxon Polarizability 39.26 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 11.76 ChemAxon pKa (strongest basic) -3.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 11154476 PubChem Substance 99443282 "
drug:ginkgolide-M	" 15291-78-8 nutraceutical This compound belongs to the ginkgolides and bilobalides. These are diterpene lactones whose structure is based either on the gingkolide or the bilobalide skeleton. Ginkgolides and Bilobalides Organic Compounds Lipids Prenol Lipids Terpene Lactones Diterpenes Furofurans Tetrahydrofurans Oxolanes Lactones Secondary Alcohols Polyols Carboxylic Acid Esters Cyclic Alcohols and Derivatives Polyamines Acetals diterpene furofuran gamma butyrolactone cyclic alcohol tetrahydrofuran oxolane lactone carboxylic acid ester secondary alcohol polyol ether acetal carboxylic acid derivative polyamine alcohol logP 0.6 ALOGPS logS -1.7 ALOGPS Water Solubility 7.96e+00 g/l ALOGPS logP -0.92 ChemAxon IUPAC Name (1S,3R,6R,7S,8S,9R,10S,11R,12R,13R,16S)-8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione ChemAxon Traditional IUPAC Name (1S,3R,6R,7S,8S,9R,10S,11R,12R,13R,16S)-8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione ChemAxon Molecular Weight 424.3986 ChemAxon Monoisotopic Weight 424.136946988 ChemAxon SMILES C[C@H]1C2[C@@H](OC1=O)[C@H](O)[C@]13[C@@H]4OC(=O)[C@]21O[C@@H]1OC(=O)[C@H](O)[C@]31[C@@H]([C@H]4O)C(C)(C)C ChemAxon Molecular Formula C20H24O10 ChemAxon InChI InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6?,7+,8+,9-,10-,11-,12+,16-,18-,19+,20+/m0/s1 ChemAxon InChIKey InChIKey=KDKROYXEHCYLJQ-FJFAJXJPSA-N ChemAxon Polar Surface Area (PSA) 148.82 ChemAxon Refractivity 91.58 ChemAxon Polarizability 39.37 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.05 ChemAxon pKa (strongest basic) -3.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 6 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46937025 PubChem Substance 99443283 "
drug:ginsenoside C	" 15291-76-6 nutraceutical This compound belongs to the steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Steroidal Glycosides Organic Compounds Lipids Steroids and Steroid Derivatives Steroidal Glycosides Tetrahexoses Triterpene Saponins Dammarane Triterpenes Hydroxysteroids O-glycosyl Compounds Alkyl Glycosides Cyclohexanols Oxanes 1,2-Diols Cyclic Alcohols and Derivatives Polyamines Acetals Primary Alcohols 12-hydroxy-steroid terpene glycoside tetrasaccharide o-glycosyl compound glycosyl compound alkyl glycoside cyclohexanol oxane saccharide cyclic alcohol secondary alcohol 1,2-diol polyol ether polyamine primary alcohol acetal alcohol logP -0.02 ALOGPS logS -3.1 ALOGPS Water Solubility 7.84e-01 g/l ALOGPS logP -0.92 ChemAxon IUPAC Name (2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol ChemAxon Molecular Weight 1079.2685 ChemAxon Monoisotopic Weight 1078.592374564 ChemAxon SMILES CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C ChemAxon Molecular Formula C53H90O22 ChemAxon InChI InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1 ChemAxon InChIKey InChIKey=NODILNFGTFIURN-USYOXQFSSA-N ChemAxon Polar Surface Area (PSA) 357.06 ChemAxon Refractivity 260.93 ChemAxon Polarizability 117.65 ChemAxon Rotatable Bond Count 15 ChemAxon H Bond Acceptor Count 22 ChemAxon H Bond Donor Count 14 ChemAxon pKa (strongest acidic) 11.75 ChemAxon pKa (strongest basic) -3.6 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 8 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 12912363 PubChem Substance 99443284 ChemSpider 23327428 "
drug:ginsenoside Rb1	"Ginsenosides are a class of steroid glycosides, and triterpene saponins, found exclusively in the plant genus Panax (ginseng). Ginsenosides have been the target of research, as they are viewed as the active compounds behind the claims of ginseng's efficacy. Because ginsenosides appear to affect multiple pathways, their effects are complex and difficult to isolate. Rb1 appears to be most abundant in Panax quinquefolius (American Ginseng). Rb1 seems to affect the reproductive system in animal testicles. Recent research shows that Rb1 affects rat embryo development and has teratogenic effects, causing birth defects. Another study shows that Rb1 may increase testosterone production in male rats indirectly through the stimulation of the luteinizing hormone. Traditional Chinese medicine asserts that Panax quinquefolius promotes yin in the body. It also inhibits chemoinvasion and angiogenesis."
drug:golimumab	"Golimumab is a human IgG1қ monoclonal antibody derived from immunizing genetically engineered mice with human TNFα. Golimumab binds and inhibits soluble and transmembrane human TNFα. Increased TNFα is associated with chronic inflammation. Thus golimumab is indicated for use in adults (i) as an adjunct to methotrexate treatment in patients with moderate to severe active rheumatoid arthritis (RA), (ii) alone or as an adjunct to methotrexate treatment in patients with active psoriatic arthritis (PsA), (iii) as a single agent in patients with active ankylosing spondylitis (AS), and (iv) as a single agent in patients with moderate to severe ulcerative colitis (UC) who require chronic steroids or have experienced intolerance or only a partial response to previous medications. In the U.S. and Canada, golimumab is marketed under the brand name Simponi®. The FDA label includes a black box warning of serious infections and malignancy. Additionally in children and adolescents taking golimumab, there have been lymphoma and other malignancies observed. "
drug:grass pollen extract	"Grass pollen extract is a novel vaccine for treatment of seasonal allergic reactions from grass, tree or ragweed pollen allergy. Its formualation combines chemically modified allergens adsorbed onto a L-tyrosine with addition of the immunostimulatory adjuvant monophosphoryl lipid A (MPL), to improve efficacy."
drug:heat-activated liposome technology	"ThermoDox, a heat activated liposomal encapsulation of doxorubicin, is an investigative new drug currently in Phase I studies for liver cancer and loco-regionally advanced recurrent breast cancer."
drug:hepatitis B immune globulin	"Long-term hepatitis B immune globulin (HBIG) has been shown to reduce hepatitis B virus (HBV) reinfection in patients transplanted for hepatitis B. Infection with hepatitis B may lead to hepatocellular carcinoma, a type of liver cancer. Therefore, the hepatitis-B vaccines are cancer-preventing vaccines. According to the Centers for Disease Control and Prevention (CDC), the hepatitis B vaccine was the first anti-cancer vaccine.[5]"
drug:histamine dihydrochloride	"A depressor amine derived by enzymatic decarboxylation of histidine. It is a powerful stimulant of gastric secretion, a constrictor of bronchial smooth muscle, a vasodilator, and also a centrally acting neurotransmitter."
drug:humanized SMART Anti-IL-12 Antibody	"The humanized anti-IL-12 antibody is an important addition to PDL's already strong pipeline of humanized antibodies being developed for the treatment of autoimmune diseases. SMART Anti-IL-12 Antibody was humanized at PDL from a murine anti-IL-12 antibody that was licensed, together with certain intellectual property related to anti-IL-12 therapy, from Hoffmann-La Roche Inc. IL-12 is a cytokine that may have considerable potential as a target in the therapy of autoimmune diseases."
drug:iCo-007	"iCo-007 (formerly known as ISIS 13650) is a second generation antisense compound being developed by iCo for the treatment of various eye diseases caused by the formation of new blood vessels (angiogenesis) such as age-related macular degeneration (AMD) and diabetic retinopathy(DR)."
drug:indane-5-sulfonamide	" experimental This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzenesulfonamides Indanes Sulfonamides Sulfonyls Polyamines sulfonyl sulfonamide sulfonic acid derivative polyamine logP 1.18 ALOGPS logS -2.4 ALOGPS Water Solubility 7.70e-01 g/l ALOGPS logP 1.59 ChemAxon IUPAC Name 2,3-dihydro-1H-indene-5-sulfonamide ChemAxon Traditional IUPAC Name 2,3-dihydro-1H-indene-5-sulfonamide ChemAxon Molecular Weight 197.254 ChemAxon Monoisotopic Weight 197.051049291 ChemAxon SMILES NS(=O)(=O)C1=CC=C2CCCC2=C1 ChemAxon Molecular Formula C9H11NO2S ChemAxon InChI InChI=1S/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12) ChemAxon InChIKey InChIKey=XVQJTFMKKZBBSX-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 60.16 ChemAxon Refractivity 51.1 ChemAxon Polarizability 20.22 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 10.46 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 96876 PubChem Substance 99444636 ChemSpider 87470 PDB MAJ BE0000322 Carbonic anhydrase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Carbonic anhydrase 2 Inorganic ion transport and metabolism Reversible hydration of carbon dioxide CA2 8q22 Cytoplasm None 7.47 29115.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1373 GenAtlas CA2 GeneCards CA2 GenBank Gene Database M77181 GenBank Protein Database 179780 UniProtKB P00918 UniProt Accession CAH2_HUMAN CA-II Carbonate dehydratase II Carbonic anhydrase C Carbonic anhydrase II EC 4.2.1.1 >Carbonic anhydrase 2 SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILN NGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLV HWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPR GLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMV DNWRPAQPLKNRQIKASFK >783 bp ATGTCCCATCACTGGGGGTACGGCAAACACAACGGACCTGAGCACTGGCATAAGGACTTC CCCATTGCCAAGGGAGAGCGCCAGTCCCCTGTTGACATCGACACTCATACAGCCAAGTAT GACCCTTCCCTGAAGCCCCTGTCTGTTTCCTATGATCAAGCAACTTCCCTGAGGATCCTC AACAATGGTCATGCTTTCAACGTGGAGTTTGATGACTCTCAGGACAAAGCAGTGCTCAAG GGAGGACCCCTGGATGGCACTTACAGATTGATTCAGTTTCACTTTCACTGGGGTTCACTT GATGGACAAGGTTCAGAGCATACTGTGGATAAAAAGAAATATGCTGCAGAACTTCACTTG GTTCACTGGAACACCAAATATGGGGATTTTGGGAAAGCTGTGCAGCAACCTGATGGACTG GCCGTTCTAGGTATTTTTTTGAAGGTTGGCAGCGCTAAACCGGGCCTTCAGAAAGTTGTT GATGTGCTGGATTCCATTAAAACAAAGGGCAAGAGTGCTGACTTCACTAACTTCGATCCT CGTGGCCTCCTTCCTGAATCCTTGGATTACTGGACCTACCCAGGCTCACTGACCACCCCT CCTCTTCTGGAATGTGTGACCTGGATTGTGCTCAAGGAACCCATCAGCGTCAGCAGCGAG CAGGTGTTGAAATTCCGTAAACTTAACTTCAATGGGGAGGGTGAACCCGAAGAACTGATG GTGGACAACTGGCGCCCAGCTCAGCCACTGAAGAACAGGCAAATCAAAGCTTCCTTCAAA TAA PF00194 Carb_anhydrase function lyase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function carbon-oxygen lyase activity function binding function hydro-lyase activity function carbonate dehydratase activity function catalytic activity process physiological process process one-carbon compound metabolism process metabolism process cellular metabolism "
drug:inhaled insulin	"Inhaled insulin is effective, well tolerated, and well accepted in patients with type 2 diabetes and provides glycemic control comparable to a conventional subcutaneous regimen."
drug:intranasal apomorphine	"Intranasal apomorphine is a nasal formulation of apomorphine developed by Nastech Pharmaceutical Co Inc for the potential treatment of erectile dysfunction and female sexual dysfunction."
drug:intranasal morphine	"Rylomine (intranasal morphine), is currently in Phase 3 development in the United States, for moderate-to-severe pain in supervised healthcare settings. It employs the patented and proprietary, Chysis(R) drug-delivery platform to adhere and regularize the kinet"
drug:iontophoretic acyclovir	"Acyclovir which has chemical name as acycloguanosine, is a guanine analogue antiviral drug, marketed under trade names such as Zovirax and Zovir (GSK). One of the most commonly-used antiviral drugs, it is primarily used for the treatment of herpes simplex virus infections, as well as in the treatment of herpes zoster (shingles)."
drug:ketoprofen transdermal patch	"Ketoprofen transdermal patch antiinflammatory drug containing nonsteroidal antiinflammatory drug which is excellent in the dermal absorption and the skin adhesion, has hardly the skin stimulus. The ketoprofen patch was developed by APR Applied Pharma Research, a Swiss research and development company, with the German R&D company Labtec GmbH. The product has been licensed in Europe to Zambon Group."
drug:keyhole limpet hemocyanin	"keyhole limpet hemocyanin is an immune modulators, given as a vaccine to help the body respond to cancer. A natural protein isolated from the marine mollusc keyhole limpet. Keyhole limpet hemocyanin is an immunogenic carrier protein that, in vivo, increases antigenic immune responses to haptens and other weak antigens such as idiotype proteins."
drug:lidocaine patch	"The lidocaine patch is composed of an adhesive material containing 5% lidocaine that is applied to a polyester felt backing. When it is applied to the skin, lidocaine is released into the epidermal and dermal layers of the skin, reducing pain at the site of the dysfunctional nerves damaged by the prior herpes zoster infection. The lidocaine patch provides pain reduction without numbness of the affected skin."
drug:liposomal prostaglandin E1	"Liposome-encapsulated form of prostaglandin E1 (Liprostin) is known to be a potent vasodilator and platelet inhibitor as well as an anti-inflammatory and anti-thrombotic agent. The liposomal formulation of PGE-1 changes the drug’s dynamics and improve its therapeutic index in ways that PGE-1 alone could not achieve."
drug:lymphotoxin beta receptor	"Lymphotoxin beta receptor is a receptor for lymphotoxin. The protein encoded by this gene is a member of the tumor necrosis factor (TNF) family of receptors. It is expressed on the surface of most cell types, including cells of epithelial and myeloid lineages, but not on T and B lymphocytes. "
drug:mesenchymal stem cells	"Mesenchymal stem cells (MSCs) from healthy donors improve cardiac function in experimental acute myocardial infarction (AMI) models. Osiris' stem cells are derived from human bone marrow. The source marrow is voluntarily donated by healthy adults between the ages of 18 and 30 years. Blood samples from the donor are screened prior to donation for transmissible diseases, including HIV and hepatitis, and the medical and social history of each donor is obtained to ascertain whether signs, symptoms or behaviors consistent with high risk for carrying a disease are present."
drug:methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate	" experimental This compound belongs to the quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. Quinolines and Derivatives Organic Compounds Heterocyclic Compounds Quinolines and Derivatives Phenol Ethers Alkyl Aryl Ethers Fatty Acid Esters Pyridines and Derivatives Cyclopropanecarboxylic Acids and Derivatives Hydroxamic Acids Carboxylic Acid Esters Polyamines Enolates phenol ether fatty acid ester alkyl aryl ether pyridine cyclopropanecarboxylic acid or derivative benzene hydroxamic acid carboxylic acid ester carboxamide group polyamine carboxylic acid derivative ether enolate organonitrogen compound amine logP 3.81 ALOGPS logS -5.3 ALOGPS Water Solubility 2.30e-03 g/l ALOGPS logP 3.11 ChemAxon IUPAC Name methyl (1R,2S)-2-(hydroxycarbamoyl)-1-({4-[(2-methylquinolin-4-yl)methoxy]phenyl}methyl)cyclopropane-1-carboxylate ChemAxon Traditional IUPAC Name methyl (1R,2S)-2-(hydroxycarbamoyl)-1-({4-[(2-methylquinolin-4-yl)methoxy]phenyl}methyl)cyclopropane-1-carboxylate ChemAxon Molecular Weight 420.4578 ChemAxon Monoisotopic Weight 420.168521888 ChemAxon SMILES [H][C@@]1(C[C@]1(CC1=CC=C(OCC2=CC(C)=NC3=C2C=CC=C3)C=C1)C(=O)OC)C(=O)NO ChemAxon Molecular Formula C24H24N2O5 ChemAxon InChI InChI=1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1 ChemAxon InChIKey InChIKey=HJWMYFBKJRVWJY-YKSBVNFPSA-N ChemAxon Polar Surface Area (PSA) 97.75 ChemAxon Refractivity 113.42 ChemAxon Polarizability 44.95 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.86 ChemAxon pKa (strongest basic) 5.02 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 24800833 PubChem Substance 99443618 ChemSpider 23325936 PDB 550 BE0003754 Disintegrin and metalloproteinase domain-containing protein 17 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Disintegrin and metalloproteinase domain-containing protein 17 Involved in integrin binding Cleaves the membrane-bound precursor of TNF-alpha to its mature soluble form. Responsible for the proteolytic release of several other cell-surface proteins, including p75 TNF-receptor, interleukin 1 receptor type II, p55 TNF-receptor, transforming growth factor-alpha, L-selectin, growth hormone receptor, MUC1 and the amyloid precursor protein. Also involved in the activation of Notch pathway (By similarity) ADAM17 2p25 Membrane 672-692 5.5 93020.2 Human HUGO Gene Nomenclature Committee (HGNC) GNC:195 GeneCards ADAM17 GenBank Gene Database U86755 GenBank Protein Database 1857673 UniProtKB P78536 UniProt Accession ADA17_HUMAN ADAM 17 CD156b antigen Snake venom-like protease TNF-alpha convertase TNF-alpha-converting enzyme >Disintegrin and metalloproteinase domain-containing protein 17 MRQSLLFLTSVVPFVLAPRPPDDPGFGPHQRLEKLDSLLSDYDILSLSNIQQHSVRKRDL QTSTHVETLLTFSALKRHFKLYLTSSTERFSQNFKVVVVDGKNESEYTVKWQDFFTGHVV GEPDSRVLAHIRDDDVIIRINTDGAEYNIEPLWRFVNDTKDKRMLVYKSEDIKNVSRLQS PKVCGYLKVDNEELLPKGLVDREPPEELVHRVKRRADPDPMKNTCKLLVVADHRFYRYMG RGEESTTTNYLIELIDRVDDIYRNTSWDNAGFKGYGIQIEQIRILKSPQEVKPGEKHYNM AKSYPNEEKDAWDVKMLLEQFSFDIAEEASKVCLAHLFTYQDFDMGTLGLAYVGSPRANS HGGVCPKAYYSPVGKKNIYLNSGLTSTKNYGKTILTKEADLVTTHELGHNFGAEHDPDGL AECAPNEDQGGKYVMYPIAVSGDHENNKMFSNCSKQSIYKTIESKAQECFQERSNKVCGN SRVDEGEECDPGIMYLNNDTCCNSDCTLKEGVQCSDRNSPCCKNCQFETAQKKCQEAINA TCKGVSYCTGNSSECPPPGNAEDDTVCLDLGKCKDGKCIPFCEREQQLESCACNETDNSC KVCCRDLSGRCVPYVDAEQKNLFLRKGKPCTVGFCDMNGKCEKRVQDVIERFWDFIDQLS INTFGKFLADNIVGSVLVFSLIFWIPFSILVHCVDKKLDKQYESLSLFHPSNVEMLSSMD SASVRIIKPFPAPQTPGRLQPAPVIPSAPAAPKLDHQRMDTIQEDPSTDSHMDEDGFEKD PFPNSSTAAKSFEDLTDHPVTRSEKAASFKLQRQNRVDSKETEC >2475 bp ATGAGGCAGTCTCTCCTATTCCTGACCAGCGTGGTTCCTTTCGTGCTGGCGCCGCGACCT CCGGATGACCCGGGCTTCGGCCCCCACCAGAGACTCGAGAAGCTTGATTCTTTGCTCTCA GACTACGATATTCTCTCTTTATCTAATATCCAGCAGCATTCGGTAAGAAAAAGAGATCTA CAGACTTCAACACATGTAGAAACACTACTAACTTTTTCAGCTTTGAAAAGGCATTTTAAA TTATACCTGACATCAAGTACTGAACGTTTTTCACAAAATTTCAAGGTCGTGGTGGTGGAT GGTAAAAACGAAAGCGAGTACACTGTAAAATGGCAGGACTTCTTCACTGGACACGTGGTT GGTGAGCCTGACTCTAGGGTTCTAGCCCACATAAGAGATGATGATGTTATAATCAGAATC AACACAGATGGGGCCGAATATAACATAGAGCCACTTTGGAGATTTGTTAATGATACCAAA GACAAAAGAATGTTAGTTTATAAATCTGAAGATATCAAGAATGTTTCACGTTTGCAGTCT CCAAAAGTGTGTGGTTATTTAAAAGTGGATAATGAAGAGTTGCTCCCAAAAGGGTTAGTA GACAGAGAACCACCTGAAGAGCTTGTTCATCGAGTGAAAAGAAGAGCTGACCCAGATCCC ATGAAGAACACGTGTAAATTATTGGTGGTAGCAGATCATCGCTTCTACAGATACATGGGC AGAGGGGAAGAGAGTACAACTACAAATTACTTAATAGAGCTAATTGACAGAGTTGATGAC ATCTATCGGAACACTTCATGGGATAATGCAGGTTTTAAAGGCTATGGAATACAGATAGAG CAGATTCGCATTCTCAAGTCTCCACAAGAGGTAAAACCTGGTGAAAAGCACTACAACATG GCAAAAAGTTACCCAAATGAAGAAAAGGATGCTTGGGATGTGAAGATGTTGCTAGAGCAA TTTAGCTTTGATATAGCTGAGGAAGCATCTAAAGTTTGCTTGGCACACCTTTTCACATAC CAAGATTTTGATATGGGAACTCTTGGATTAGCTTATGTTGGCTCTCCCAGAGCAAACAGC CATGGAGGTGTTTGTCCAAAGGCTTATTATAGCCCAGTTGGGAAGAAAAATATCTATTTG AATAGTGGTTTGACGAGCACAAAGAATTATGGTAAAACCATCCTTACAAAGGAAGCTGAC CTGGTTACAACTCATGAATTGGGACATAATTTTGGAGCAGAACATGATCCGGATGGTCTA GCAGAATGTGCCCCGAATGAGGACCAGGGAGGGAAATATGTCATGTATCCCATAGCTGTG AGTGGCGATCACGAGAACAATAAGATGTTTTCAAACTGCAGTAAACAATCAATCTATAAG ACCATTGAAAGTAAGGCCCAGGAGTGTTTTCAAGAACGCAGCAATAAAGTTTGTGGGAAC TCGAGGGTGGATGAAGGAGAAGAGTGTGATCCTGGCATCATGTATCTGAACAACGACACC TGCTGCAACAGCGACTGCACGTTGAAGGAAGGTGTCCAGTGCAGTGACAGGAACAGTCCT TGCTGTAAAAACTGTCAGTTTGAGACTGCCCAGAAGAAGTGCCAGGAGGCGATTAATGCT ACTTGCAAAGGCGTGTCCTACTGCACAGGTAATAGCAGTGAGTGCCCGCCTCCAGGAAAT GCTGAAGATGACACTGTTTGCTTGGATCTTGGCAAGTGTAAGGATGGGAAATGCATCCCT TTCTGCGAGAGGGAACAGCAGCTGGAGTCCTGTGCATGTAATGAAACTGACAACTCCTGC AAGGTGTGCTGCAGGGACCTTTCTGGCCGCTGTGTGCCCTATGTCGATGCTGAACAAAAG AACTTATTTTTGAGGAAAGGAAAGCCCTGTACAGTAGGATTTTGTGACATGAATGGCAAA TGTGAGAAACGAGTACAGGATGTAATTGAACGATTTTGGGATTTCATTGACCAGCTGAGC ATCAATACTTTTGGAAAGTTTTTAGCAGACAACATCGTTGGGTCTGTCCTGGTTTTCTCC TTGATATTTTGGATTCCTTTCAGCATTCTTGTCCATTGTGTGGATAAGAAATTGGATAAA CAGTATGAATCTCTGTCTCTGTTTCACCCCAGTAACGTCGAAATGCTGAGCAGCATGGAT TCTGCATCGGTTCGCATTATCAAACCCTTTCCTGCGCCCCAGACTCCAGGCCGCCTGCAG CCTGCCCCTGTGATCCCTTCGGCGCCAGCAGCTCCAAAACTGGACCACCAGAGAATGGAC ACCATCCAGGAAGACCCCAGCACAGACTCACATATGGACGAGGATGGGTTTGAGAAGGAC CCCTTCCCAAATAGCAGCACAGCTGCCAAGTCATTTGAGGATCTCACGGACCATCCGGTC ACCAGAAGTGAAAAGGCTGCCTCCTTTAAACTGCAGCGTCAGAATCGTGTTGACAGCAAA GAAACAGAGTGCTAA PF01421 Reprolysin PF00200 Disintegrin component extracellular matrix component extracellular matrix (sensu Metazoa) function catalytic activity function peptidase activity function hydrolase activity function endopeptidase activity function ion binding function metallopeptidase activity function cation binding function metalloendopeptidase activity function transition metal ion binding function zinc ion binding function binding process cellular protein metabolism process metabolism process macromolecule metabolism process proteolysis process physiological process process protein metabolism "
drug:methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate	" experimental This compound belongs to the gamma keto-acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Gamma Keto-Acids and Derivatives Organic Compounds Organic Acids and Derivatives Keto-Acids and Derivatives Gamma Keto-Acids and Derivatives Fatty Acid Esters Dicarboxylic Acids and Derivatives Carboxylic Acid Esters Ketones Carbamic Acids and Derivatives Ethers Enolates Polyamines Keto Acids and Derivatives fatty acid ester keto acid dicarboxylic acid derivative carboxylic acid ester carbamic acid derivative ketone ether enolate polyamine carboxylic acid derivative amine carbonyl group organonitrogen compound logP 0.35 ALOGPS logS -2 ALOGPS Water Solubility 2.18e+00 g/l ALOGPS logP 0.75 ChemAxon IUPAC Name methyl (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoate ChemAxon Traditional IUPAC Name methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate ChemAxon Molecular Weight 245.2723 ChemAxon Monoisotopic Weight 245.126322723 ChemAxon SMILES [H][C@@](CC(=O)OC)(NC(=O)OC(C)(C)C)C(C)=O ChemAxon Molecular Formula C11H19NO5 ChemAxon InChI InChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1 ChemAxon InChIKey InChIKey=QKEQESWFLCEUCV-QMMMGPOBSA-N ChemAxon Polar Surface Area (PSA) 81.7 ChemAxon Refractivity 59.73 ChemAxon Polarizability 24.88 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.48 ChemAxon pKa (strongest basic) -7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937089 PubChem Substance 99444167 PDB DZE BE0001162 Caspase-3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Caspase-3 Involved in caspase activity Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' bond. Cleaves and activates sterol regulatory element binding proteins (SREBPs) between the basic helix-loop- helix leucine zipper domain and the membrane attachment domain. Cleaves and activates caspase-6, -7 and -9. Involved in the cleavage of huntingtin CASP3 4q34 Cytoplasm None 6.51 31608.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1504 GenAtlas CASP3 GeneCards CASP3 GenBank Gene Database U13737 GenBank Protein Database 561666 UniProtKB P42574 UniProt Accession CASP3_HUMAN Apopain CASP-3 Caspase-3 precursor CPP-32 Cysteine protease CPP32 EC 3.4.22.56 SCA-1 SREBP cleavage activity 1 Yama protein >Caspase-3 precursor MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTG MTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLS HGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDD DMACHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVN RKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH >834 bp ATGGAGAACACTGAAAACTCAGTGGATTCAAAATCCATTAAAAATTTGGAACCAAAGATC ATACATGGAAGCGAATCAATGGACTCTGGAATATCCCTGGACAACAGTTATAAAATGGAT TATCCTGAGATGGGTTTATGTATAATAATTAATAATAAGAATTTTCATAAAAGCACTGGA ATGACATCTCGGTCTGGTACAGATGTCGATGCAGCAAACCTCAGGGAAACATTCAGAAAC TTGAAATATGAAGTCAGGAATAAAAATGATCTTACACGTGAAGAAATTGTGGAATTGATG CGTGATGTTTCTAAAGAAGATCACAGCAAAAGGAGCAGTTTTGTTTGTGTGCTTCTGAGC CATGGTGAAGAAGGAATAATTTTTGGAACAAATGGACCTGTTGACCTGAAAAAAATAACA AACTTTTTCAGAGGGGATCGTTGTAGAAGTCTAACTGGAAAACCCAAACTTTTCATTATT CAGGCCTGCCGTGGTACAGAACTGGACTGTGGCATTGAGACAGACAGTGGTGTTGATGAT GACATGGCGTGTCATAAAATACCAGTGGATGCCGACTTCTTGTATGCATACTCCACAGCA CCTGGTTATTATTCTTGGCGAAATTCAAAGGATGGCTCCTGGTTCATCCAGTCGCTTTGT GCCATGCTGAAACAGTATGCCGACAAGCTTGAATTTATGCACATTCTTACCCGGGTTAAC CGAAAGGTGGCAACAGAATTTGAGTCCTTTTCCTTTGACGCTACTTTTCATGCAAAGAAA CAGATTCCATGTATTGTTTCCATGCTCACAAAAGAACTCTATTTTTATCACTAA PF00656 Peptidase_C14 function peptidase activity function endopeptidase activity function cysteine-type endopeptidase activity function caspase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
drug:methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate	" experimental This compound belongs to the diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Diarylethers Organic Compounds Organooxygen Compounds Ethers Diarylethers Benzoic Acid Esters Salicylic Acid and Derivatives Benzylethers Benzoyl Derivatives Phenol Ethers Para Cresols Meta Cresols Catechols Toluenes Carboxylic Acid Esters Polyols Dialkyl Ethers Polyamines Enolates Enols benzylether benzoic acid or derivative phenol ether benzoyl p-cresol 1,2-diphenol m-cresol phenol derivative toluene benzene carboxylic acid ester polyol dialkyl ether enol polyamine enolate carboxylic acid derivative logP 2.89 ALOGPS logS -3.8 ALOGPS Water Solubility 5.15e-02 g/l ALOGPS logP 4.24 ChemAxon IUPAC Name methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate ChemAxon Traditional IUPAC Name methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate ChemAxon Molecular Weight 304.2946 ChemAxon Monoisotopic Weight 304.094688244 ChemAxon SMILES COC(=O)C1=C(C)C=C(OC2=C(O)C(O)=CC(C)=C2)C=C1O ChemAxon Molecular Formula C16H16O6 ChemAxon InChI InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3 ChemAxon InChIKey InChIKey=BLXSEOJIXHWXQJ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 96.22 ChemAxon Refractivity 80.35 ChemAxon Polarizability 30.84 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.79 ChemAxon pKa (strongest basic) -4.4 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 11779786 PubChem Substance 99444650 ChemSpider 9954468 PDB MGI BE0000962 Lactoylglutathione lyase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lactoylglutathione lyase Amino acid transport and metabolism Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione GLO1 6p21.3-p21.1 None 4.92 20778.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4323 GenAtlas GLO1 GeneCards GLO1 GenBank Gene Database D13315 GenBank Protein Database 219664 UniProtKB Q04760 UniProt Accession LGUL_HUMAN Aldoketomutase EC 4.4.1.5 Glx I Glyoxalase I Ketone-aldehyde mutase Methylglyoxalase S-D- lactoylglutathione methylglyoxal lyase >Lactoylglutathione lyase MAEPQPPSGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQK CDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNS DPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKM ATLM >555 bp ATGGCAGAACCGCAGCCCCCGTCCGGCGGCCTCACGGACGAGGCCGCCCTCAGTTGCTGC TCCGACGCGGACCCCAGTACCAAGGATTTTCTATTGCAGCAGACCATGCTACGAGTGAAG GATCCTAAGAAGTCACTGGATTTTTATACTAGAGTTCTTGGAATGACGCTAATCCAAAAA TGTGATTTTCCCATTATGAAGTTTTCACTCTACTTCTTGGCTTATGAGGATAAAAATGAC ATCCCTAAAGAAAAAGATGAAAAAATAGCCTGGGCGCTCTCCAGAAAAGCTACACTTGAG CTGACACACAATTGGGGCACTGAAGATGATGCGACCCAGAGTTACCACAATGGCAATTCA GACCCTCGAGGATTCGGTCATATTGGAATTGCTGTTCCTGATGTATACAGTGCTTGTAAA AGGTTTGAAGAACTGGGAGTCAAATTTGTGAAGAAACCTGATGATGGTAAAATGAAAGGC CTGGCATTTATTCAAGATCCTGATGGCTACTGGATTGAAATTTTGAATCCTAACAAAATG GCAACCTTAATGTAG PF00903 Glyoxalase function lyase activity function carbon-sulfur lyase activity function lactoylglutathione lyase activity function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "
drug:methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Esters N-acyl Amines Amphetamines and Derivatives Bromobenzenes Fatty Acid Esters Aryl Bromides Secondary Carboxylic Acid Amides Hydroxamic Acids Carboxylic Acid Esters Enolates Carboxylic Acids Polyamines Ethers Organobromides amphetamine or derivative fatty acid ester bromobenzene benzene aryl bromide aryl halide secondary carboxylic acid amide hydroxamic acid carboxamide group carboxylic acid ester enolate ether carboxylic acid polyamine organohalogen organobromide amine organonitrogen compound logP 2.44 ALOGPS logS -4.7 ALOGPS Water Solubility 7.78e-03 g/l ALOGPS logP 2.6 ChemAxon IUPAC Name methyl (2S)-3-(4-bromophenyl)-2-[7-(hydroxycarbamoyl)heptanamido]propanoate ChemAxon Traditional IUPAC Name methyl (2S)-3-(4-bromophenyl)-2-[7-(hydroxycarbamoyl)heptanamido]propanoate ChemAxon Molecular Weight 429.306 ChemAxon Monoisotopic Weight 428.094684567 ChemAxon SMILES [H][C@@](CC1=CC=C(Br)C=C1)(NC(=O)CCCCCCC(=O)NO)C(=O)OC ChemAxon Molecular Formula C18H25BrN2O5 ChemAxon InChI InChI=1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1 ChemAxon InChIKey InChIKey=UPYGSQPRAHMDPD-HNNXBMFYSA-N ChemAxon Polar Surface Area (PSA) 104.73 ChemAxon Refractivity 99.84 ChemAxon Polarizability 40.87 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 8.91 ChemAxon pKa (strongest basic) -0.78 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 23640756 PubChem Substance 99444976 ChemSpider 23319843 PDB S17 BE0003985 Histone deacetylase-like amidohydrolase Alcaligenes sp. (strain DSM 11172) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histone deacetylase-like amidohydrolase Chromatin structure and dynamics Exhibits significant levels of protein deacetylase activity comparable to those of eukaryotic HDACs in assays both with fluorogenic peptidic substrates and acetate-radiolabeled histones. Accepts proteins with epsilon-acetylated lysine residues and tritiated-acetate-prelabeled chicken histones as substrates. The natural substrate protein is not yet known hdaH None 6.19 39423.4 Alcaligenes sp. (strain DSM 11172) GeneCards hdaH GenBank Gene Database AJ580773 GenBank Protein Database 37496190 UniProtKB Q70I53 UniProt Accession HDAH_ALCSD HDAC-like amidohydrolase HDAH >Histone deacetylase-like amidohydrolase MAIGYVWNTLYGWVDTGTGSLAAANLTARMQPISHHLAHPDTKRRFHELVCASGQIEHLT PIAAVAATDADILRAHSAAHLENMKRVSNLPTGGDTGDGITMMGNGGLEIARLSAGGAVE LTRRVATGELSAGYALVNPPGHHAPHNAAMGFCIFNNTSVAAGYARAVLGMERVAILDWD VHHGNGTQDIWWNDPSVLTISLHQHLCFPPDSGYSTERGAGNGHGYNINVPLPPGSGNAA YLHAMDQVVLHALRAYRPQLIIVGSGFDASMLDPLARMMVTADGFRQMARRTIDCAADIC DGRIVFVQEGGYSPHYLPFCGLAVIEELTGVRSLPDPYHEFLAGMGGNTLLDAERAAIEE IVPLLADIR >1110 bp ATGGCCATCGGATATGTTTGGAATACGCTTTACGGCTGGGTAGATACCGGCACCGGCAGC CTGGCCGCTGCCAACCTGACGGCGCGCATGCAGCCCATCAGCCATCACCTGGCGCATCCT GACACCAAGCGCAGGTTTCACGAACTGGTCTGCGCCTCCGGTCAGATCGAGCATCTGACG CCGATCGCTGCCGTCGCCGCCACGGATGCGGATATTCTGCGCGCCCATTCCGCCGCGCAC CTGGAAAACATGAAACGCGTCAGCAATCTGCCCACGGGCGGGGATACTGGCGACGGCATC ACCATGATGGGCAACGGTGGCCTGGAAATCGCCCGGCTGTCTGCCGGTGGGGCCGTTGAG CTGACGCGCCGGGTTGCAACAGGCGAACTGAGTGCCGGTTATGCACTGGTCAATCCGCCC GGGCACCATGCGCCGCACAACGCCGCCATGGGTTTTTGCATCTTCAACAATACCTCGGTA GCGGCTGGCTATGCCCGCGCAGTCCTGGGCATGGAGCGAGTCGCCATCCTCGACTGGGAT GTGCATCATGGCAACGGCACCCAGGATATCTGGTGGAACGATCCCTCCGTCTTGACCATT TCGCTGCACCAGCATCTGTGCTTTCCGCCCGACTCCGGCTACAGCACCGAACGCGGCGCA GGCAACGGACATGGCTATAACATCAACGTACCCCTGCCTCCCGGCAGCGGCAATGCCGCC TATCTCCATGCCATGGATCAGGTCGTCCTGCATGCCCTGCGCGCCTACCGGCCGCAACTC ATCATTGTCGGTTCCGGTTTCGATGCCAGCATGCTGGATCCGCTGGCGCGCATGATGGTG ACCGCCGATGGCTTCCGTCAAATGGCACGCCGGACCATCGACTGCGCAGCGGATATCTGC GATGGACGCATCGTATTCGTCCAGGAAGGCGGCTATAGCCCCCACTACCTGCCTTTCTGC GGGCTGGCCGTCATCGAGGAGCTGACCGGCGTACGCAGCCTGCCCGATCCTTACCACGAG TTCCTGGCGGGCATGGGTGGCAATACGCTGCTGGATGCCGAACGCGCCGCCATCGAGGAG ATCGTACCGCTGCTGGCGGATATCCGCTGA PF00850 Hist_deacetyl "
drug:methyl L-phenylalaninate	" experimental This compound belongs to the alpha amino acid esters. These are ester derivatives of alpha amino acids. Alpha Amino Acid Esters Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Amphetamines and Derivatives Fatty Acid Esters Carboxylic Acid Esters Ethers Enolates Polyamines Monoalkylamines amphetamine or derivative fatty acid ester benzene carboxylic acid ester polyamine ether enolate primary amine primary aliphatic amine amine organonitrogen compound logP 0.8 ALOGPS logS -1.8 ALOGPS Water Solubility 3.11e+00 g/l ALOGPS logP 1.22 ChemAxon IUPAC Name methyl (2S)-2-amino-3-phenylpropanoate ChemAxon Traditional IUPAC Name methyl (2S)-2-amino-3-phenylpropanoate ChemAxon Molecular Weight 179.2157 ChemAxon Monoisotopic Weight 179.094628665 ChemAxon SMILES [H][C@](N)(CC1=CC=CC=C1)C(=O)OC ChemAxon Molecular Formula C10H13NO2 ChemAxon InChI InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1 ChemAxon InChIKey InChIKey=VSDUZFOSJDMAFZ-VIFPVBQESA-N ChemAxon Polar Surface Area (PSA) 52.32 ChemAxon Refractivity 49.89 ChemAxon Polarizability 19.38 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 6.97 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 736234 PubChem Substance 99443309 ChemSpider 643364 PDB 0A9 BE0001713 Fimbrial protein Neisseria gonorrhoeae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Fimbrial protein Cell motility This protein is the predominant Neisseria surface antigen, which allows adhesion of the bacterium to various host cells pilE1 None 7.4 17945.0 Neisseria gonorrhoeae GenBank Gene Database K02078 GenBank Protein Database 150288 UniProtKB P02974 UniProt Accession FMM1_NEIGO Fimbrial protein precursor MS11 antigen Pilin >Fimbrial protein precursor MNTLQKGFTLIELMIVIAIVGILAAVALPAYQDYTARAQVSEAILLAEGQKSAVTEYYLN HGKWPENNTSAGVASPPSDIKGKYVKEVEVKNGVVTATMLSSGVNNEIKGKKLSLWARRE NGSVKWFCGQPVTRTDDDTVADAKDGKEIDTKHLPSTCRDNFDAK >501 bp ATGAATACCCTTCAAAAAGGCTTTACCCTTATCGAGCTGATGATTGTGATCGCTATCGTC GGCATTTTGGCGGCAGTCGCCCTTCCCGCCTACCAAGACTACACCGCCCGCGCGCAAGTT TCCGAAGCCATCCTTTTGGCCGAAGGTCAAAAATCAGCCGTCACCGAGTATTACCTGAAT CACGGCAAATGGCCGGAAAACAACACTTCTGCCGGCGTGGCATCCCCCCCCTCCGACATC AAAGGCAAATATGTTAAAGAGGTTGAAGTTAAAAACGGCGTCGTTACCGCCACAATGCTT TCAAGCGGCGTAAACAATGAAATCAAAGGCAAAAAACTCTCCCTGTGGGCCAGGCGTGAA AACGGTTCGGTAAAATGGTTCTGCGGACAGCCGGTTACGCGCACCGACGACGACACCGTT GCCGACGCCAAAGACGGCAAAGAAATCGACACCAAGCACCTGCCGTCAACCTGCCGCGAT AAGGCATCTGATGCCAAATGA PF07963 N_methyl PF00114 Pilin component organelle component protein complex component fimbrium component type II protein secretion system complex component non-membrane-bound organelle component intracellular non-membrane-bound organelle function protein transporter activity function transporter activity process type II protein secretion system process cellular process process cell adhesion process localization process establishment of localization process physiological process process establishment of protein localization process protein secretion BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "
drug:methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate	" experimental This compound belongs to the dihydropyranones. These are compounds containing an hydrogenated pyran ring which bears a ketone, and contains one double bond. Dihydropyranones Organic Compounds Heterocyclic Compounds Pyrans Pyranones and Derivatives Dicarboxylic Acids and Derivatives Acryloyl Compounds Enones Shiff Bases Carboxylic Acid Esters Polyamines Enolates Ethers Enols dicarboxylic acid derivative acryloyl-group enone carboxylic acid ester aldimine ketone shiff base ether enolate enol polyamine carboxylic acid derivative amine carbonyl group imine organonitrogen compound logP 4.39 ALOGPS logS -5.4 ALOGPS Water Solubility 1.73e-03 g/l ALOGPS logP 4.54 ChemAxon IUPAC Name methyl N-[(1E,5R)-5-[(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl]hexylidene]carbamate ChemAxon Traditional IUPAC Name methyl N-[(1E,5R)-5-[(5S)-5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4,6-dioxo-5H-pyran-2-yl]hexylidene]carbamate ChemAxon Molecular Weight 417.4953 ChemAxon Monoisotopic Weight 417.215137729 ChemAxon SMILES [H][C@@](C)(CCC\C=N\C(=O)OC)C1=CC(=O)[C@@]([H])(C(=O)C(\C)=C\C=C(/C)CCC)C(=O)O1 ChemAxon Molecular Formula C23H31NO6 ChemAxon InChI InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3/b15-11+,17-12+,24-13+/t16-,20+/m1/s1 ChemAxon InChIKey InChIKey=LTDLIPXLSBMTFP-HQCMHGIWSA-N ChemAxon Polar Surface Area (PSA) 99.1 ChemAxon Refractivity 116.4 ChemAxon Polarizability 45.49 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 0.98 ChemAxon pKa (strongest basic) -2.5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937136 PubChem Substance 99444737 PDB NE6 BE0004261 DNA-directed RNA polymerase subunit alpha Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown DNA-directed RNA polymerase subunit alpha Transcription DNA-dependent RNA polymerase catalyzes the transcription of DNA into RNA using the four ribonucleoside triphosphates as substrates rpoA Cytoplasmic None 4.64 35012.9 Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) GeneCards rpoA GenBank Gene Database AB024328 GenBank Protein Database 4519419 UniProtKB Q5SHR6 UniProt Accession RPOA_THET8 RNA polymerase subunit alpha RNAP subunit alpha Transcriptase subunit alpha >DNA-directed RNA polymerase subunit alpha MLDSKLKAPVFTVRTQGREYGEFVLEPLERGFGVTLGNPLRRILLSSIPGTAVTSVYIED VLHEFSTIPGVKEDVVEIILNLKELVVRFLNPSLQTVTLLLKAEGPKEVKARDFLPVADV EIMNPDLHIATLEEGGRLNMEVRVDRGVGYVPAEKHGIKDRINAIPVDAVFSPVRRVAFQ VEDTRLGQRTDLDKLTLRIWTDGSVTPLEALNQAVEILREHLTYFSNPQAAAVAAPEEAK EPEAPPEQEEELDLPLEELGLSTRVLHSLKEEGIESVRALLALNLKDLKNIPGIGERSLE EIKEALEKKGFTLKE >114 bp ATGAAGGTGCGCGCGTCGGTCAAGAGGATCTGCGACAAGTGCAAGGTGATCCGCCGGCAC GGGCGGGTCTACGTCATCTGCGAGAACCCCAAGCATAAGCAGCGGCAGGGTTAG PF01000 RNA_pol_A_bac PF03118 RNA_pol_A_CTD PF01193 RNA_pol_L component cell component intracellular function protein binding function protein dimerization activity function transferase activity function transferase activity, transferring phosphorus-containing groups function nucleic acid binding function binding function DNA binding function catalytic activity function nucleotidyltransferase activity function DNA-directed RNA polymerase activity process transcription, DNA-dependent process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process process metabolism process cellular metabolism process transcription BE0003367 DNA-directed RNA polymerase subunit beta Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown DNA-directed RNA polymerase subunit beta Involved in DNA binding DNA-dependent RNA polymerase catalyzes the transcription of DNA into RNA using the four ribonucleoside triphosphates as substrates rpoB Cytoplasmic None 5.73 125266.0 Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) GenBank Gene Database AB083789 UniProtKB Q8RQE9 UniProt Accession RPOB_THET8 EC 2.7.7.6 RNA polymerase subunit beta RNAP beta subunit Transcriptase beta chain >DNA-directed RNA polymerase beta chain MEIKRFGRIREVIPLPPLTEIQVESYRRALQADVPPEKRENVGIQAAFRETFPIEEEDKG KGGLVLDFLEYRLGEPPFPQDECREKDLTYQAPLYARLQLIHKDTGLIKEDEVFLGHIPL MTEDGSFIINGADRVIVSQIHRSPGVYFTPDPARPGRYIASIIPLPKRGPWIDLEVEPNG VVSMKVNKRKFPLVLLLRVLGYDQETLARELGAYGELVQGLMDESVFAMRPEEALIRLFT LLRPGDPPKRDKAVAYVYGLIADPRRYDLGEAGRYKAEEKLGIRLSGRTLARFEDGEFKD EVFLPTLRYLFALTAGVPGHEVDDIDHLGNRRIRTVGELMTDQFRVGLARLARGVRERML MGSEDSLTPAKLVNSRPLEAAIREFFSRSQLSQFKDETNPLSSLRHKRRISALGPGGLTR ERAGFDVRDVHRTHYGRICPVETPEGANIGLITSLAAYARVDELGFIRTPYRRVVGGVVT DEVVYMTATEEDRYTIAQANTPLEGNRIAAERVVARRKGEPVIVSPEEVEFMDVSPKQVF SVNTNLIPFLEHDDANRALMGSNMQTQAVPLIRAQAPVVMTGLEERVVRDSLAALYAEED GEVAKVDGNRIVVRYEDGRLVEYPLRRFYRSNQGTALDQRPRVVVGQRVRKGDLLADGPA SENGFLALGQNVLVAIMPFDGYNFEDAIVISEELLKRDFYTSIHIERYEIEARDTKLGPE RITRDIPHLSEAALRDLDEEGVVRIGAEVKPGDILVGRTSFKGESEPTPEERLLRSIFGE KARDVKDTSLRVPPGEGGIVVRTVRLRRGDPGVELKPGVREVVRVYVAQKRKLQVGDKLA NRHGNKGVVAKILPVEDMPHLPDGTPVDVILNPLGVPSRMNLGQILETHLGLAGYFLGQR YISPIFDGAKEPEIKELLAQAFEVYFGKRKGEGFGVDKREVEVLRRAEKLGLVTPGKTPE EQLKELFLQGKVVLYDGRTGEPIEGPIVVGQMFIMKLYHMVEDKMHARSTGPYSLITQQP LGGKAQFGGQRFGEMEVWALEAYGAAHTLQEMLTLKSDDIEGRNAAYEAIIKGEDVPEPS VPESFRVLVKELQALALDVQTLDEKDNPVDIFEGLASKR >3360 bp ATGGAGATCAAGCGGTTCGGTCGCATCCGAGAGGTTATCCCCCTTCCACCCCTCACCGAG ATCCAGGTGGAGTCCTACCGCAGGGCCCTGCAGGCCGACGTCCCCCCGGAGAAGCGGGAG AACGTCGGCATCCAGGCGGCCTTCCGGGAGACCTTCCCCATTGAGGAGGAGGACAAGGGC AAGGGCGGTTTGGTGCTGGACTTCCTGGAGTACCGCCTGGGCGAGCCCCCCTTCCCCCAG GACGAGTGCCGGGAGAAGGACCTCACCTACCAGGCCCCCCTCTACGCCCGGCTCCAGCTC ATCCACAAGGACACGGGCCTCATCAAGGAGGACGAGGTCTTCCTGGGGCACATCCCCCTG ATGACCGAGGACGGCTCCTTCATCATCAACGGGGCCGACCGGGTCATCGTCTCCCAGATC CACCGCTCCCCCGGGGTCTACTTCACCCCCGACCCCGCCCGGCCCGGGCGCTACATCGCC AGCATCATCCCCCTGCCCAAGCGGGGCCCCTGGATTGACCTGGAGGTGGAGCCGAACGGC GTCGTCTCCATGAAGGTCAACAAGCGGAAGTTCCCCCTGGTCCTCCTCCTTCGGGTCCTG GGGTACGACCAGGAGACCCTGGCCCGGGAGCTTGGGGCCTACGGGGAGCTGGTCCAGGGC CTCATGGACGAGAGCGTCTTCGCCATGCGCCCCGAGGAGGCTCTGATCCGCCTCTTCACC CTCCTCCGCCCCGGGGACCCGCCCAAGCGGGACAAGGCCGTGGCCTACGTCTACGGCCTC ATCGCCGACCCCAGGCGGTACGACCTGGGCGAGGCCGGGCGGTACAAGGCGGAGGAGAAG CTGGGGATCCGCCTCTCGGGCCGCACCCTGGCCCGCTTTGAGGACGGGGAGTTCAAGGAC GAGGTCTTCCTCCCCACCCTCCGCTACCTCTTCGCCCTCACCGCCGGGGTCCCGGGCCAC GAGGTGGACGACATTGACCACCTGGGCAACCGCCGCATCCGCACCGTGGGGGAGCTCATG ACCGACCAGTTCCGGGTGGGGCTCGCCCGCCTCGCCCGGGGGGTGCGGGAGCGGATGCTC ATGGGCTCGGAGGACAGCCTCACCCCGGCCAAGCTGGTGAACAGCCGCCCCTTGGAGGCC GCCATCCGGGAGTTCTTCAGCCGCAGCCAGCTTTCCCAGTTCAAGGACGAGACCAACCCC CTCTCCTCCCTGCGCCACAAGCGGCGGATCTCCGCCCTGGGCCCGGGCGGCCTCACCCGG GAGCGGGCGGGGTTTGACGTGCGCGACGTCCACCGCACCCACTACGGGCGCATCTGCCCC GTGGAGACCCCCGAGGGCGCCAACATCGGCCTCATCACCTCCTTGGCGGCCTACGCCCGG GTGGACGAGCTGGGCTTCATCCGCACCCCCTACCGCCGGGTGGTGGGCGGGGTGGTCACC GACGAGGTGGTCTACATGACGGCCACCGAGGAGGACCGCTACACCATCGCCCAGGCCAAC ACCCCCCTGGAGGGGAACCGGATCGCGGCCGAGCGGGTGGTGGCCCGGAGGAAGGGGGAG CCCGTGATCGTGAGCCCGGAAGAGGTGGAGTTCATGGACGTCTCCCCCAAGCAGGTCTTC TCCGTGAACACCAACCTCATTCCCTTCCTGGAGCACGACGACGCCAACCGGGCCCTCATG GGCTCCAACATGCAGACCCAGGCCGTGCCCCTCATCCGGGCCCAGGCCCCCGTGGTGATG ACGGGCCTCGAGGAGCGGGTGGTGCGGGACTCCCTGGCCGCCCTCTACGCCGAGGAGGAC GGGGAGGTGGCCAAGGTGGACGGCAACCGCATCGTCGTGCGCTACGAGGACGGCCGCCTG GTGGAGTACCCCTTGCGCCGCTTCTACCGCTCCAACCAGGGTACGGCCCTGGACCAGCGC CCCCGGGTGGTGGTGGGGCAGCGGGTGCGCAAAGGGGACCTCCTCGCCGACGGCCCCGCC TCCGAGAACGGCTTCCTGGCCCTGGGGCAGAACGTCCTCGTGGCCATCATGCCCTTTGAC GGGTACAACTTTGAGGACGCCATCGTCATCAGCGAGGAGCTCCTCAAGCGGGACTTCTAC ACCTCCATCCACATTGAGCGCTACGAGATTGAGGCCCGGGACACCAAGCTTGGCCCCGAG CGGATCACCCGGGACATCCCCCACCTCTCCGAGGCCGCCCTAAGGGACCTGGACGAGGAG GGCGTGGTGCGCATCGGCGCCGAGGTGAAGCCCGGGGACATCCTCGTGGGGCGGACCAGC TTCAAGGGCGAGTCCGAGCCCACCCCCGAGGAGAGGCTCCTCCGCTCCATCTTCGGCGAG AAGGCCCGGGACGTGAAGGACACCTCCCTCCGGGTGCCGCCCGGCGAAGGGGGGATCGTG GTCCGCACCGTCCGGCTGCGGCGGGGCGACCCCGGGGTGGAGCTCAAGCCCGGGGTGCGG GAGGTGGTCCGGGTCTACGTGGCCCAGAAGCGCAAGCTCCAGGTGGGGGACAAGCTCGCC AACCGCCACGGGAACAAGGGGGTGGTGGCCAAGATCCTCCCCGTGGAGGACATGCCCCAC CTGCCCGACGGCACCCCCGTGGACGTGATCCTGAACCCCCTGGGCGTCCCCAGCCGGATG AACCTGGGGCAGATCCTGGAGACCCACCTGGGCCTCGCCGGGTACTTCCTGGGCCAGCGC TACATCTCCCCCATCTTTGACGGGGCCAAGGAGCCCGAGATCAAGGAGCTCCTCGCCCAG GCCTTTGAGGTCTACTTCGGCAAGCGCAAGGGCGAGGGCTTCGGCGTGGACAAGCGGGAG GTGGAGGTCCTCCGCCGGGCGGAGAAGCTCGGCCTCGTCACCCCGGGCAAGACCCCGGAG GAGCAGCTTAAGGAGCTCTTCCTCCAGGGCAAGGTGGTCCTCTACGACGGCCGCACGGGC GAGCCCATTGAGGGCCCCATCGTGGTGGGACAGATGTTCATCATGAAGCTCTACCACATG GTGGAGGACAAGATGCACGCCCGCTCCACGGGGCCCTACTCCCTCATCACCCAGCAGCCC CTGGGCGGGAAGGCCCAGTTCGGCGGCCAGCGCTTCGGGGAGATGGAGGTCTGGGCCCTC GAGGCCTATGGGGCGGCCCACACCCTCCAGGAGATGCTCACCCTTAAGTCCGACGACATT GAGGGCAGGAACGCCGCCTACGAGGCCATCATCAAGGGGGAGGACGTTCCCGAGCCCAGC GTCCCCGAGTCCTTCCGCGTGCTGGTGAAGGAGCTCCAGGCCTTGGCCTTGGACGTGCAG ACCCTGGACGAGAAGGACAACCCCGTGGACATCTTTGAGGGGTTGGCCTCCAAGCGGTGA PF04563 RNA_pol_Rpb2_1 PF04561 RNA_pol_Rpb2_2 PF04565 RNA_pol_Rpb2_3 PF00562 RNA_pol_Rpb2_6 PF04560 RNA_pol_Rpb2_7 function catalytic activity function transferase activity function transferase activity, transferring phosphorus-containing groups function nucleic acid binding function DNA binding function nucleotidyltransferase activity function binding function DNA-directed RNA polymerase activity process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process process transcription BE0003368 DNA-directed RNA polymerase subunit beta' Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown DNA-directed RNA polymerase subunit beta' Involved in DNA binding DNA-dependent RNA polymerase catalyzes the transcription of DNA into RNA using the four ribonucleoside triphosphates as substrates rpoC Cytoplasmic None 6.32 170759.0 Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) GenBank Gene Database AB083790 UniProtKB Q8RQE8 UniProt Accession RPOC_THET8 EC 2.7.7.6 RNA polymerase beta' subunit RNAP beta' subunit Transcriptase beta' chain >DNA-directed RNA polymerase beta' chain MKKEVRKVRIALASPEKIRSWSYGEVEKPETINYRTLKPERDGLFDERIFGPIKDYECAC GKYKRQRFEGKVCERCGVEVTKSIVRRYRMGHIELATPAAHIWFVKDVPSKIGTLLDLSA TELEQVLYFSKYIVLDPKGAILNGVPVEKRQLLTDEEYRELRYGKQETYPLPPGVDALVK DGEEVVKGQELAPGVVSRLDGVALYRFPRRVRVEYVKKERAGLRLPLAAWVEKEAYKPGE ILAELPEPYLFRAEEEGVVELKELEEGAFLVLRREDEPVATYFLPVGMTPLVVHGEIVEK GQPLAEAKGLLRMPRQVRAAQVEAEEEGETVYLTLFLEWTEPKDYRVQPHMNVVVPEGAR VEAGDKIVAAIDPEEEVIAEAEGVVHLHEPASILVVKARVYPFEDDVEVSTGDRVAPGDV LADGGKVKSDVYGRVEVDLVRNVVRVVESYDIDARMGAEAIQQLLKELDLEALEKELLEE MKHPSRARRAKARKRLEVVRAFLDSGNRPEWMILEAVPVLPPDLRPMVQVDGGRFATSDL NDLYRRLINRNNRLKKLLAQGAPEIIIRNEKRMLQEAVDALLDNGRRGAPVTNPGSDRPL RSLTDILSGKQGRFRQNLLGKRVDYSGRSVIVVGPQLKLHQCGLPKRMALELFKPFLLKK MEEKGIAPNVKAARRMLERQRDIKDEVWDALEEVIHGKVVLLNRAPTLHRLGIQAFQPVL VEGQSIQLHPLVCEAFNADFDGDQMAVHVPLSSFAQAEARIQMLSAHNLLSPASGEPLAK PSRDIILGLYYITQVRKEKKGAGLEFATPEEALAAHERGEVALNAPIKVAGRETSVGRLK YVFANPDEALLAVAHGIVDLQDVVTVRYMGKRLETSPGRILFARIVAEAVEDEKVAWELI QLDVPQEKNSLKDLVYQAFLRLGMEKTARLLDALKYYGFTFSTTSGITIGIDDAVIPEEK KQYLEEADRKLLQIEQAYEMGFLTDRERYDQILQLWTETTEKVTQAVFKNFEENYPFNPL YVMAQSGARGNPQQIRQLCGLRGLMQKPSGETFEVPVRSSFREGLTVLEYFISSHGARKG GADTALRTADSGYLTRKLVDVTHEIVVREADCGTTNYISVPLFQPDEVTRSLRLRKRADI EAGLYGRVLAREVEVLGVRLEEGRYLSMDDVHLLIKAAEAGEIQEVPVRSPLTCQTRYGV CQKCYGYDLSMARPVSIGEAVGIVAAQSIGEPGTQLTMRTFHTGGVAGAADITQGLPRVI ELFEARRPKAKAVISEIDGVVRIEETEEKLSVFVESEGFSKEYKLPKEARLLVKDGDYVE AGQPLTRGAIDPHQLLEAKGPEAVERYLVEEIQKVYRAQGVKLHDKHIEIVVRQMMKYVE VTDPGDSRLLEGQVLEKWDVEALNERLIAEGKTPVAWKPLLMGVTKSALSTKSWLSAASF QNTTHVLTEAAIAGKKDELIGLKENVILGRLIPAGTGSDFVRFTQVVDQKTLKAIEEARK EAVEAKERPAARRGVKREQPGKQA >4575 bp ATGAAAAAAGAGGTTCGTAAGGTTCGCATCGCTTTGGCCTCCCCGGAGAAGATCCGCTCC TGGAGCTACGGGGAGGTGGAGAAGCCCGAGACCATCAACTACCGCACCCTCAAGCCCGAG CGGGACGGCCTCTTTGACGAGCGCATCTTCGGCCCCATCAAGGACTACGAGTGCGCCTGC GGCAAGTACAAGCGCCAGCGCTTTGAGGGCAAGGTGTGCGAGCGGTGTGGCGTGGAGGTG ACGAAGAGCATCGTCCGCCGCTACCGCATGGGGCACATTGAGCTCGCCACCCCCGCCGCC CACATCTGGTTCGTCAAGGACGTCCCCTCCAAGATCGGGACCCTCCTGGACCTTTCCGCC ACCGAGCTGGAGCAGGTCCTCTACTTCAGCAAGTACATCGTCTTGGATCCCAAGGGGGCC ATCCTGAACGGGGTCCCGGTGGAGAAGCGCCAGCTCCTCACCGACGAGGAGTACCGGGAG CTCCGCTACGGCAAGCAGGAGACCTACCCCCTGCCCCCCGGGGTGGACGCGCTGGTGAAG GACGGGGAGGAGGTGGTAAAGGGCCAGGAGCTTGCCCCCGGGGTGGTGAGCCGCCTGGAC GGCGTGGCCCTCTACCGCTTCCCCCGCCGCGTCCGGGTGGAGTACGTGAAGAAGGAGCGG GCCGGGCTCAGGCTTCCCCTCGCCGCCTGGGTGGAGAAGGAGGCCTACAAGCCCGGCGAA ATCCTCGCCGAGCTCCCCGAGCCCTACCTCTTCCGGGCCGAGGAGGAGGGCGTGGTGGAG CTTAAGGAGCTGGAGGAAGGGGCTTTCCTCGTCCTCCGCCGGGAGGACGAGCCGGTGGCC ACCTACTTCCTCCCCGTGGGCATGACGCCCCTCGTGGTCCACGGGGAGATCGTGGAGAAG GGCCAGCCCCTGGCCGAGGCCAAGGGCCTTCTCCGCATGCCCCGCCAGGTCCGGGCCGCC CAGGTGGAGGCGGAGGAGGAGGGGGAGACGGTCTACCTCACCCTCTTCCTGGAGTGGACG GAGCCCAAGGACTACCGCGTCCAGCCCCACATGAACGTGGTGGTCCCCGAGGGGGCCCGG GTGGAGGCGGGGGACAAGATCGTGGCCGCCATTGACCCCGAGGAGGAGGTCATCGCCGAG GCCGAGGGGGTGGTCCACCTCCACGAGCCCGCCAGCATCCTGGTGGTCAAGGCCCGGGTC TACCCCTTTGAGGACGACGTGGAGGTTTCCACCGGGGACCGGGTGGCCCCGGGGGACGTC CTCGCCGACGGGGGCAAGGTCAAAAGCGACGTCTACGGCCGGGTGGAGGTGGACCTGGTC CGCAACGTGGTCCGGGTGGTGGAGTCCTACGACATTGACGCCCGCATGGGGGCCGAGGCC ATCCAGCAGCTCCTCAAGGAGCTGGACCTCGAGGCCCTGGAGAAGGAGCTTCTGGAGGAG ATGAAGCACCCCTCCCGGGCCCGGCGGGCCAAGGCCAGGAAGCGCCTGGAGGTGGTGCGG GCCTTCCTGGACTCGGGGAACCGGCCCGAGTGGATGATCCTCGAGGCCGTCCCCGTCCTT CCCCCGGACCTCCGGCCCATGGTCCAGGTGGACGGCGGCCGCTTCGCCACGAGCGACCTC AACGACCTCTACCGCCGCCTCATCAACCGCAACAACCGGCTGAAGAAGCTCTTGGCCCAG GGGGCCCCCGAGATCATCATCCGCAACGAGAAGCGGATGCTCCAGGAGGCGGTGGACGCC CTCCTGGACAACGGCCGCCGCGGCGCTCCCGTGACCAACCCCGGCTCCGACCGGCCCCTC CGTAGCCTCACCGACATCCTCTCCGGCAAGCAGGGCCGCTTCCGCCAGAACCTCTTGGGC AAGCGGGTGGACTACTCGGGCCGGAGCGTGATCGTGGTGGGGCCCCAGCTCAAGCTCCAC CAGTGCGGCCTGCCCAAGCGGATGGCCCTGGAGCTCTTCAAGCCCTTCCTCCTCAAGAAG ATGGAGGAGAAGGGCATCGCCCCCAACGTCAAGGCGGCGCGGCGCATGCTGGAGCGCCAG CGGGACATCAAGGACGAGGTGTGGGACGCCTTGGAGGAGGTGATCCACGGCAAGGTGGTC CTCTTGAACCGCGCCCCCACCCTGCACCGCTTGGGCATCCAGGCCTTCCAGCCCGTCTTG GTGGAGGGGCAGTCCATCCAGCTCCACCCCCTGGTCTGCGAGGCCTTCAACGCCGACTTT GACGGGGACCAGATGGCCGTCCACGTCCCCCTCTCCTCCTTCGCCCAGGCCGAGGCCCGC ATCCAGATGCTCTCCGCCCACAACCTCCTCTCCCCGGCCTCCGGGGAGCCCCTGGCCAAG CCCAGCCGGGACATCATCCTGGGCCTCTACTACATCACCCAGGTGCGCAAGGAGAAGAAG GGGGCGGGCCTGGAGTTCGCCACCCCCGAGGAGGCCCTGGCCGCCCACGAGCGGGGAGAG GTGGCCCTGAACGCCCCCATCAAGGTGGCGGGCAGGGAGACCAGCGTGGGCCGGCTCAAG TACGTCTTCGCCAACCCCGACGAGGCCCTCCTCGCCGTGGCCCACGGCATCGTGGACCTG CAGGACGTGGTCACCGTCCGCTACATGGGCAAGCGGCTGGAGACGAGCCCGGGCCGCATC CTCTTCGCCCGCATCGTGGCCGAGGCGGTGGAGGACGAGAAGGTGGCCTGGGAGCTCATC CAGCTGGACGTGCCCCAGGAGAAGAACTCCCTCAAGGACCTGGTCTACCAGGCCTTCCTC CGCCTGGGGATGGAGAAGACCGCCAGGCTCCTGGACGCCCTCAAGTACTACGGCTTCACC TTCTCCACCACGAGCGGCATCACCATCGGCATTGACGACGCCGTGATCCCGGAGGAGAAG AAGCAGTACCTGGAGGAGGCCGACCGCAAGCTCCTCCAGATTGAGCAGGCCTACGAGATG GGCTTCCTCACCGACCGGGAGCGGTACGACCAGATCCTCCAGCTCTGGACCGAGACCACG GAGAAGGTCACCCAGGCGGTCTTCAAGAACTTTGAGGAGAACTACCCCTTCAACCCCCTC TACGTCATGGCCCAGTCCGGGGCCCGGGGCAACCCGCAGCAGATCCGCCAGCTCTGCGGC CTGCGCGGCCTCATGCAGAAGCCCTCGGGCGAGACCTTTGAGGTGCCGGTGCGCTCCTCC TTCCGCGAGGGCCTCACCGTCTTGGAGTACTTCATCTCCAGCCACGGGGCCCGTAAGGGC GGGGCGGACACCGCCCTCCGCACCGCCGACTCCGGCTACCTCACCCGCAAGCTCGTGGAC GTGACCCACGAGATCGTGGTGCGGGAGGCGGACTGCGGCACCACCAACTACATCTCCGTT CCCCTCTTCCAGCCCGACGAGGTGACCCGCTCCTTGCGCCTGAGGAAGCGCGCGGACATT GAGGCGGGCCTCTACGGGCGCGTCCTGGCCCGGGAGGTGGAGGTCCTGGGGGTGCGCCTC GAGGAGGGCCGCTACCTCTCCATGGACGACGTCCACCTCCTCATCAAGGCCGCCGAGGCC GGGGAGATCCAGGAGGTGCCCGTCCGCAGCCCCCTCACCTGCCAGACCCGCTACGGGGTC TGCCAGAAGTGCTACGGGTACGACCTCTCCATGGCCCGGCCCGTCTCCATCGGCGAGGCG GTGGGCATCGTGGCCGCCCAGTCCATCGGCGAGCCCGGCACCCAGCTCACCATGCGCACC TTCCACACGGGCGGCGTGGCCGGGGCCGCGGACATCACCCAGGGTCTGCCCCGCGTCATT GAGCTCTTTGAGGCCCGGCGCCCCAAGGCCAAGGCGGTGATCTCCGAGATTGACGGGGTG GTGCGCATTGAGGAGACGGAGGAGAAGCTCTCCGTCTTCGTGGAGTCCGAGGGCTTCTCC AAGGAGTACAAGCTCCCCAAGGAGGCGCGCCTTCTCGTCAAGGACGGGGACTACGTGGAG GCGGGCCAGCCCCTCACCCGCGGGGCCATTGACCCCCACCAGCTCTTGGAGGCCAAGGGC CCCGAGGCGGTGGAGCGCTACCTGGTGGAGGAGATCCAGAAGGTCTACCGGGCCCAGGGC GTGAAGCTGCACGACAAGCACATTGAGATCGTGGTCCGGCAGATGATGAAGTACGTGGAG GTCACCGACCCCGGGGACAGCCGCCTCCTCGAGGGCCAGGTCCTGGAGAAGTGGGACGTG GAGGCCCTGAACGAGAGGCTCATCGCCGAGGGCAAGACCCCGGTGGCCTGGAAGCCCCTC CTCATGGGGGTCACGAAGAGCGCCCTCTCCACCAAGAGCTGGCTCTCCGCCGCCAGCTTC CAGAACACCACCCACGTCCTCACCGAGGCGGCCATCGCCGGGAAGAAGGACGAGCTCATC GGCCTCAAGGAGAACGTCATCCTGGGCCGCCTGATCCCGGCGGGCACGGGTTCGGACTTC GTCCGCTTCACCCAGGTGGTGGACCAGAAGACCCTGAAGGCCATTGAGGAGGCCCGCAAG GAGGCGGTGGAGGCCAAGGAGCGGCCCGCCGCCCGGCGCGGGGTCAAGCGGGAGCAGCCC GGCAAGCAGGCTTAA PF04997 RNA_pol_Rpb1_1 PF00623 RNA_pol_Rpb1_2 PF04983 RNA_pol_Rpb1_3 PF05000 RNA_pol_Rpb1_4 PF04998 RNA_pol_Rpb1_5 component intracellular membrane-bound organelle component nucleus component organelle component membrane-bound organelle function transferase activity, transferring phosphorus-containing groups function nucleic acid binding function binding function DNA binding function catalytic activity function nucleotidyltransferase activity function DNA-directed RNA polymerase activity function transferase activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process process metabolism process cellular metabolism process transcription BE0003369 DNA-directed RNA polymerase subunit omega Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown DNA-directed RNA polymerase subunit omega Involved in DNA-directed RNA polymerase activity Promotes RNA polymerase assembly. Latches the N- and C- terminal regions of the beta' subunit thereby facilitating its interaction with the beta and alpha subunits (By similarity) rpoZ Cytoplasmic None 4.96 11518.0 Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) GenBank Gene Database AB083791 UniProtKB Q8RQE7 UniProt Accession RPOZ_THET8 EC 2.7.7.6 RNA polymerase omega subunit RNAP omega subunit Transcriptase omega chain >DNA-directed RNA polymerase omega chain MAEPGIDKLFGMVDSKYRLTVVVAKRAQQLLRHGFKNTVLEPEERPKMQTLEGLFDDPNA VTWAMKELLTGRLVFGENLVPEDRLQKEMERLYPVEREE >300 bp ATGGCGGAACCGGGCATTGACAAGCTCTTCGGCATGGTGGACTCCAAGTACCGGCTCACC GTGGTGGTGGCCAAAAGGGCGCAGCAGCTCCTCCGCCACGGCTTCAAGAACACGGTCTTG GAGCCGGAAGAGAGGCCCAAGATGCAGACCCTCGAGGGGCTTTTTGACGACCCCAACGCC GAGACCTGGGCCATGAAGGAGCTCCTCACGGGCCGGTTGGTCTTCGGGGAGAACCTGGTG CCCGAGGACCGGCTGCAAAAGGAGATGGAGCGGATCTACCCGGGGGAGCGAGAGGAGTAA PF01192 RNA_pol_Rpb6 function transferase activity function transferase activity, transferring phosphorus-containing groups function nucleic acid binding function DNA binding function nucleotidyltransferase activity function binding function DNA-directed RNA polymerase activity function catalytic activity process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process physiological process process transcription process transcription, DNA-dependent process metabolism process cellular metabolism BE0003370 RNA polymerase sigma factor Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown RNA polymerase sigma factor Involved in catalytic activity TTHA0532 Cytoplasmic None 4.77 48525.0 Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579) GenBank Gene Database AP008226 UniProtKB Q5SKW1 UniProt Accession Q5SKW1_THET8 RpoD >RNA polymerase pricipal sigma factor MKKSKRKNAQAQEAQETEVLVQEEAEELPEFPEGEPDPDLEDPDLTLEDDLLDLPEEGEG LDLEEEEEDLPIPKISTSDPVRQYLHEIGQVPLLTLEEEVELARKVEEGMEAIKKLSEIT GLDPDLIREVVRAKILGSARVRHIPGLKETLDPKTVEEIDQKLKSLPKEHKRYLHIAREG EAARQHLIEANLRLVVSIAKKYTGRGLSFLDLIQEGNQGLIRAVEKFEYKRRFKFSTYAT WWIRQAINRAIADQARTIRIPVHMVETINKLSRTARQLQQELGREPTYEEIAEAMGPGWD AKRVEETLKIAQEPVSLETPIGDEKDSFYGDFIPDEHLPSPVDAATQSLLSEELEKALSK LSEREAMVLKLRKGLIDGREHTLEEVGAFFGVTRERIRQIENKALRKLKYHESRTRKLRD FLD >1272 bp TTAGTCCAGGAAGTCCCTGAGCTTCCGCGTGCGGGACTCGTGGTACTTGAGCTTGCGGAG GGCCTTGTTCTCAATCTGCCGGATCCTTTCCCGGGTGACGCCGAAGAAGGCCCCCACCTC CTCCAGGGTGTGCTCCCGCCCGTCAATGAGCCCTTTCCGGAGCTTCAGGACCATGGCCTC GCGCTCGGAGAGCTTGGACAGGGCCTTCTCCAGCTCCTCGGAGAGGAGGCTCTGGGTGGC GGCGTCCACCGGGGAGGGGAGGTGCTCGTCGGGGATGAAGTCCCCGTAGAAGCTGTCCTT CTCGTCGCCGATGGGGGTCTCCAGGGAGACGGGCTCCTGGGCGATCTTGAGGGTTTCCTC CACCCGCTTGGCGTCCCAGCCCGGCCCCATGGCCTCGGCGATCTCCTCGTAGGTGGGTTC CCGGCCGAGCTCCTGCTGCAGCTGCCTTGCGGTGCGGGAGAGCTTGTTGATGGTCTCCAC CATGTGGACCGGGATGCGGATGGTGCGGGCCTGGTCGGCGATGGCCCGGTTGATGGCCTG CCGGATCCACCAGGTGGCGTAGGTGGAGAACTTGAAGCGCCGCTTGTACTCAAACTTCTC CACCGCCCGGATCAGGCCCTGGTTTCCCTCCTGGATGAGGTCCAGGAAGGAGAGGCCCCG CCCCGTGTACTTCTTGGCGATGGAGACCACGAGCCGGAGGTTGGCCTCAATGAGGTGCTG CCGGGCCGCCTCCCCTTCCCGGGCGATGTGGAGGTAGCGCTTGTGCTCCTTGGGGAGGCT TTTGAGCTTCTGGTCAATCTCCTCCACGGTCTTGGGGTCCAGGGTCTCCTTGAGGCCGGG GATGTGCCGCACCCGGGCCGAGCCCAGAATCTTGGCCCGGACCACCTCCCGGATGAGGTC GGGGTCAAGGCCGGTGATCTCGGAGAGCTTCTTGATGGCCTCCATCCCCTCCTCCACCTT CCGGGCGAGCTCCACCTCCTCCTCCAGGGTGAGGAGGGGGACCTGGCCGATCTCGTGCAG GTACTGGCGCACGGGGTCGGAGGTGGAGATCTTGGGGATGGGGAGGTCTTCTTCCTCCTC CTCCAGGTCCAGCCCCTCGCCCTCCTCGGGCAGGTCCAGGAGGTCGTCCTCCAGGGTGAG GTCCGGGTCCTCGAGGTCGGGGTCGGGCTCCCCCTCGGGGAACTCGGGGAGTTCCTCCGC CTCCTCCTGGACCAGGACCTCGGTCTCCTGGGCCTCCTGGGCCTGGGCGTTCTTGCGCTT GCTCTTCTTCAA PF00140 Sigma70_r1_2 PF04542 Sigma70_r2 PF04539 Sigma70_r3 PF04545 Sigma70_r4 function adenyl nucleotide binding function ATP binding function nucleic acid binding function transcription factor activity function transcription regulator activity function binding function DNA binding function transcription initiation factor activity function sigma factor activity function nucleotide binding function purine nucleotide binding process regulation of transcription process regulation of transcription, DNA-dependent process transcription process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process transcription, DNA-dependent process physiological process process regulation of biological process process metabolism process regulation of physiological process process transcription initiation process cellular metabolism process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism "
drug:molecular iodine	"Molecualar iodine has been developed by Symbollon Pharmaceuticals. It is a potential treatment for moderate to severe cyclic pain and tenderness (clinical mastalgia) associated with fibrocystic breast disease (FBD). "
drug:motexafin gadolinium	"Motexafin gadolinium is studied in the treatment of cancer by Pharmacyclics. It may make tumor cells more sensitive to radiation therapy, improve tumor images using magnetic resonance imaging (MRI), and kill cancer cells. It belongs to the family of drugs called metalloporphyrin complexes. Also called gadolinium texaphyrin."
drug:motexafin lutetium	"Motexafin lutetium (MLu) is a second-generation photosensitizer for photodynamic therapy (PDT) of cancer. It belongs to the family of drugs called metallotexaphyrins. Also called lutetium texaphyrin. Motexafin lutetium is a pentadentate aromatic metallotexaphyrin with photosensitizing properties. "
drug:naltrexone depot	"Naltrexone depot produced statistically significant blockade of opiate effects for six weeks as measured by subjective rating scales and measurement of pupil size."
drug:naphthalene-1,2,4,5,7-pentol	" experimental This compound belongs to the naphthols and derivatives. These are hydroxylated naphthalenes. Naphthols and Derivatives Organic Compounds Benzenoids Acenes and Derivatives Naphthalenes Hydroxyquinols and Derivatives Catechols Hydroquinones Polyols Enols Polyamines hydroxyquinol derivative hydroquinone 1,2-diphenol phenol derivative benzene polyol enol polyamine logP 0.66 ALOGPS logS -2.1 ALOGPS Water Solubility 1.65e+00 g/l ALOGPS logP 1.44 ChemAxon IUPAC Name naphthalene-1,2,4,5,7-pentol ChemAxon Traditional IUPAC Name naphthalene-1,2,4,5,7-pentol ChemAxon Molecular Weight 208.1675 ChemAxon Monoisotopic Weight 208.037173366 ChemAxon SMILES OC1=CC(O)=C2C(O)=CC(O)=C(O)C2=C1 ChemAxon Molecular Formula C10H8O5 ChemAxon InChI InChI=1S/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H ChemAxon InChIKey InChIKey=IISYZEMBGRNYTH-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 101.15 ChemAxon Refractivity 52.41 ChemAxon Polarizability 19.17 ChemAxon Rotatable Bond Count 0 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 8.48 ChemAxon pKa (strongest basic) -5.7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 448669 PubChem Substance 99443386 ChemSpider 395397 PDB 226 "
drug:nocodazole	" experimental This compound belongs to the benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Benzimidazoles Organic Compounds Heterocyclic Compounds Benzimidazoles Acetophenones Thiophene Carboxylic Acids and Derivatives Benzoyl Derivatives Aminoimidazoles Ketones Carbamic Acids and Derivatives Polyamines Ethers Enolates thiophene carboxylic acid or derivative benzoyl aminoimidazole benzene azole thiophene imidazole carbamic acid derivative ketone polyamine ether enolate amine carbonyl group organonitrogen compound logP 2.84 ALOGPS logS -4.2 ALOGPS Water Solubility 1.85e-02 g/l ALOGPS logP 3.17 ChemAxon IUPAC Name methyl N-{6-[(thiophen-2-yl)carbonyl]-1H-1,3-benzodiazol-2-yl}carbamate ChemAxon Traditional IUPAC Name nocodazole ChemAxon Molecular Weight 301.32 ChemAxon Monoisotopic Weight 301.052111923 ChemAxon SMILES COC(=O)NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=CS1 ChemAxon Molecular Formula C14H11N3O3S ChemAxon InChI InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) ChemAxon InChIKey InChIKey=KYRVNWMVYQXFEU-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 84.08 ChemAxon Refractivity 78.39 ChemAxon Polarizability 30.93 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 8.34 ChemAxon pKa (strongest basic) 3.9 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 34892 PubChem Compound 4122 PubChem Substance 99444784 ChemSpider 3979 PDB NZO BE0001167 Hematopoietic prostaglandin D synthase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Hematopoietic prostaglandin D synthase Involved in prostaglandin-D synthase activity Catalyzes the conversion of PGH2 to PGD2, a prostaglandin involved in smooth muscle contraction/relaxation and a potent inhibitor of platelet aggregation HPGDS Cytoplasm None 5.64 23344.0 Human GenBank Gene Database D82073 GenBank Protein Database 3046817 UniProtKB O60760 UniProt Accession HPGDS_HUMAN EC 5.3.99.2 Glutathione-dependent PGD synthetase H-PGDS Hematopoietic prostaglandin D synthase Prostaglandin-H2 D-isomerase >Glutathione-requiring prostaglandin D synthase MPNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKIPILEVDGLT LHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWAEKKQDVKEQMFNELL TYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWEICSTTLLVFKPDLLDNHPRLVTLRKK VQAIPAVANWIKRRPQTKL >600 bp ATGCCAAACTACAAACTCACTTATTTTAATATGAGGGGGAGAGCAGAAATTATTCGTTAC ATATTTGCTTATTTGGACATACAGTATGAAGACCACAGAATAGAACAAGCTGACTGGCCT GAAATCAAATCAACTCTCCCATTTGGAAAAATCCCCATTTTGGAAGTTGATGGACTTACT CTTCACCAGAGCCTAGCAATAGCAAGATATTTGACCAAAAACACAGATTTGGCTGGAAAC ACAGAAATGGAACAATGTCATGTTGATGCTATTGTGGACACTCTGGATGATTTCATGTCA TGTTTTCCTTGGGCAGAGAAAAAGCAAGATGTGAAAGAGCAGATGTTCAATGAGCTGCTC ACGTATAATGCGCCTCATCTTATGCAAGACTTGGACACATATTTAGGGGGGAGAGAATGG CTTATTGGTAACTCTGTAACTTGGGCAGACTTCTACTGGGAGATTTGCAGTACCACACTT TTGGTCTTTAAGCCTGACCTGTTAGACAACCATCCAAGGCTGGTGACTTTACGGAAGAAA GTCCAAGCCATTCCTGCCGTCGCTAACTGGATAAAACGAAGGCCCCAAACCAAACTCTAG PF00043 GST_C PF02798 GST_N "
drug:octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside	" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides Dihexoses O-glycosyl Compounds Amino Sugars Oxanes 1,2-Diols Secondary Alcohols 1,2-Aminoalcohols Polyamines Primary Alcohols Acetals Monoalkylamines amino sugar oxane saccharide 1,2-aminoalcohol 1,2-diol secondary alcohol primary alcohol ether polyamine acetal amine primary aliphatic amine alcohol primary amine organonitrogen compound logP 0.26 ALOGPS logS -2 ALOGPS Water Solubility 4.43e+00 g/l ALOGPS logP 0.88 ChemAxon IUPAC Name (2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-2-methyloxane-3,4-diol ChemAxon Traditional IUPAC Name (2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-2-methyloxane-3,4-diol ChemAxon Molecular Weight 421.5256 ChemAxon Monoisotopic Weight 421.267567229 ChemAxon SMILES [H][C@]1(O)C[C@]([H])(O[C@]2([H])[C@@]([H])(N)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]2([H])OCCCCCCCC)O[C@@]([H])(C)[C@@]1([H])O ChemAxon Molecular Formula C20H39NO8 ChemAxon InChI InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 ChemAxon InChIKey InChIKey=GHTLMVRROQXELT-HTYYFBMYSA-N ChemAxon Polar Surface Area (PSA) 143.86 ChemAxon Refractivity 103.97 ChemAxon Polarizability 46.71 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.96 ChemAxon pKa (strongest basic) 8.7 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937064 PubChem Substance 99443812 PDB AD7 BE0000214 Histo-blood group ABO system transferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histo-blood group ABO system transferase Involved in transferase activity, transferring hexosyl groups This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens:A, B, and H. A, B, and AB individuals express a glycosyltransferase activity that converts the H antigen to the A antigen (by addition of UDP-GalNAc) or to the B antigen (by addition of UDP-Gal), whereas O individuals lack such activity ABO 9q34.1-q34.2 Golgi apparatus; Golgi stack; Golgi stack membrane; single-pass type II membrane protein. Membrane-b 33-53 9.24 40934.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:79 GenAtlas ABO GeneCards ABO GenBank Gene Database J05175 GenBank Protein Database 340078 UniProtKB P16442 UniProt Accession BGAT_HUMAN A transferase) EC 2.4.1.37 EC 2.4.1.40 Fucosylglycoprotein 3-alpha- galactosyltransferase Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase Glycoprotein-fucosylgalactoside alpha- galactosyltransferase Histo-blood group A transferase Histo-blood group B transferase NAGAT >Histo-blood group ABO system transferase MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDH LQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTV FAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKR WQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSS REAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVW HDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP >1062 bp ATGGCCGAGGTGTTGCGGACGCTGGCCGGAAAACCAAAATGCCACGCACTTCGACCTATG ATCCTTTTCCTAATAATGCTTGTCTTGGTCTTGTTTGGTTACGGGGTCCTAAGCCCCAGA AGTCTAATGCCAGGAAGCCTGGAACGGGGGTTCTGCATGGCTGTTAGGGAACCTGACCAT CTGCAGCGCGTCTCGTTGCCAAGGATGGTCTACCCCCAGCCAAAGGTGCTGACACCGTGG AAGGATGTCCTCGTGGTGACCCCTTGGCTGGCTCCCATTGTCTGGGAGGGCACATTCAAC ATCGACATCCTCAACGAGCAGTTCAGGCTCCAGAACACCACCATTGGGTTAACTGTGTTT GCCATCAAGAAATACGTGGCTTTCCTGAAGCTGTTCCTGGAGACGGCGGAGAAGCACTTC ATGGTGGGCCACCGTGTCCACTACTATGTCTTCACCGACCAGCTGGCCGCGGTGCCCCGC GTGACGCTGGGGACCGGTCGGCAGCTGTCAGTGCTGGAGGTGCGCGCCTACAAGCGCTGG CAGGACGTGTCCATGCGCCGCATGGAGATGATCAGTGACTTCTGCGAGCGGCGCTTCCTC AGCGAGGTGGATTACCTGGTGTGCGTGGACGTGGACATGGAGTTCCGCGACCACGTGGGC GTGGAGATCCTGACTCCGCTGTTCGGCACCCTGCACCCCGGCTTCTACGGAAGCAGCCGG GAGGCCTTCACCTACGAGCGCCGGCCCCAGTCCCAGGCCTACATCCCCAAGGACGAGGGC GATTTCTACTACCTGGGGGGGTTCTTCGGGGGGTCGGTGCAAGAGGTGCAGCGGCTCACC AGGGCCTGCCACCAGGCCATGATGGTCGACCAGGCCAACGGCATCGAGGCCGTGTGGCAC GACGAGAGCCACCTGAACAAGTACCTGCTGCGCCACAAACCCACCAAGGTGCTCTCCCCC GAGTACTTGTGGGACCAGCAGCTGCTGGGCTGGCCCGCCGTCCTGAGGAAGCTGAGGTTC ACTGCGGTGCCCAAGAACCACCAGGCGGTCCGGAACCCGTGA PF03414 Glyco_transf_6 component cell component membrane function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "
drug:octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside	" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides Dihexoses O-glycosyl Compounds Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol logP 0.75 ALOGPS logS -1.9 ALOGPS Water Solubility 5.72e+00 g/l ALOGPS logP 0.78 ChemAxon IUPAC Name (2S,3S,4R,5S,6S)-2-{[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2S,3S,4R,5S,6S)-2-{[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol ChemAxon Molecular Weight 422.5103 ChemAxon Monoisotopic Weight 422.251582814 ChemAxon SMILES [H][C@@]1(O)C[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(OCCCCCCCC)O[C@]1([H])CO ChemAxon Molecular Formula C20H38O9 ChemAxon InChI InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1 ChemAxon InChIKey InChIKey=FBVFDKBCZLMLQT-PPCMOIRNSA-N ChemAxon Polar Surface Area (PSA) 138.07 ChemAxon Refractivity 102.72 ChemAxon Polarizability 46.19 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.22 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937084 PubChem Substance 99444104 PDB DA8 BE0000214 Histo-blood group ABO system transferase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Histo-blood group ABO system transferase Involved in transferase activity, transferring hexosyl groups This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens:A, B, and H. A, B, and AB individuals express a glycosyltransferase activity that converts the H antigen to the A antigen (by addition of UDP-GalNAc) or to the B antigen (by addition of UDP-Gal), whereas O individuals lack such activity ABO 9q34.1-q34.2 Golgi apparatus; Golgi stack; Golgi stack membrane; single-pass type II membrane protein. Membrane-b 33-53 9.24 40934.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:79 GenAtlas ABO GeneCards ABO GenBank Gene Database J05175 GenBank Protein Database 340078 UniProtKB P16442 UniProt Accession BGAT_HUMAN A transferase) EC 2.4.1.37 EC 2.4.1.40 Fucosylglycoprotein 3-alpha- galactosyltransferase Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase Glycoprotein-fucosylgalactoside alpha- galactosyltransferase Histo-blood group A transferase Histo-blood group B transferase NAGAT >Histo-blood group ABO system transferase MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDH LQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTV FAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKR WQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSS REAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVW HDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP >1062 bp ATGGCCGAGGTGTTGCGGACGCTGGCCGGAAAACCAAAATGCCACGCACTTCGACCTATG ATCCTTTTCCTAATAATGCTTGTCTTGGTCTTGTTTGGTTACGGGGTCCTAAGCCCCAGA AGTCTAATGCCAGGAAGCCTGGAACGGGGGTTCTGCATGGCTGTTAGGGAACCTGACCAT CTGCAGCGCGTCTCGTTGCCAAGGATGGTCTACCCCCAGCCAAAGGTGCTGACACCGTGG AAGGATGTCCTCGTGGTGACCCCTTGGCTGGCTCCCATTGTCTGGGAGGGCACATTCAAC ATCGACATCCTCAACGAGCAGTTCAGGCTCCAGAACACCACCATTGGGTTAACTGTGTTT GCCATCAAGAAATACGTGGCTTTCCTGAAGCTGTTCCTGGAGACGGCGGAGAAGCACTTC ATGGTGGGCCACCGTGTCCACTACTATGTCTTCACCGACCAGCTGGCCGCGGTGCCCCGC GTGACGCTGGGGACCGGTCGGCAGCTGTCAGTGCTGGAGGTGCGCGCCTACAAGCGCTGG CAGGACGTGTCCATGCGCCGCATGGAGATGATCAGTGACTTCTGCGAGCGGCGCTTCCTC AGCGAGGTGGATTACCTGGTGTGCGTGGACGTGGACATGGAGTTCCGCGACCACGTGGGC GTGGAGATCCTGACTCCGCTGTTCGGCACCCTGCACCCCGGCTTCTACGGAAGCAGCCGG GAGGCCTTCACCTACGAGCGCCGGCCCCAGTCCCAGGCCTACATCCCCAAGGACGAGGGC GATTTCTACTACCTGGGGGGGTTCTTCGGGGGGTCGGTGCAAGAGGTGCAGCGGCTCACC AGGGCCTGCCACCAGGCCATGATGGTCGACCAGGCCAACGGCATCGAGGCCGTGTGGCAC GACGAGAGCCACCTGAACAAGTACCTGCTGCGCCACAAACCCACCAAGGTGCTCTCCCCC GAGTACTTGTGGGACCAGCAGCTGCTGGGCTGGCCCGCCGTCCTGAGGAAGCTGAGGTTC ACTGCGGTGCCCAAGAACCACCAGGCGGTCCGGAACCCGTGA PF03414 Glyco_transf_6 component cell component membrane function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring hexosyl groups function catalytic activity process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process "
drug:octyl alpha-L-altropyranoside	" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides O-glycosyl Compounds Hexoses Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide monosaccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol logP 1.13 ALOGPS logS -1.3 ALOGPS Water Solubility 1.60e+01 g/l ALOGPS logP 0.81 ChemAxon IUPAC Name (2S,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2S,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol ChemAxon Molecular Weight 292.3685 ChemAxon Monoisotopic Weight 292.188588628 ChemAxon SMILES [H][C@]1(O)[C@@]([H])(O)[C@]([H])(CO)O[C@@]([H])(OCCCCCCCC)[C@]1([H])O ChemAxon Molecular Formula C14H28O6 ChemAxon InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12-,13+,14+/m0/s1 ChemAxon InChIKey InChIKey=HEGSGKPQLMEBJL-QSLWVIQJSA-N ChemAxon Polar Surface Area (PSA) 99.38 ChemAxon Refractivity 72.95 ChemAxon Polarizability 32.57 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.21 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937109 PubChem Substance 99444394 PDB HSG BE0003818 Aquaporin Z Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aquaporin Z Carbohydrate transport and metabolism Channel that permits osmotically driven movement of water in both directions. It is involved in the osmoregulation and in the maintenance of cell turgor during volume expansion in rapidly growing cells. It mediates rapid entry or exit of water in response to abrupt changes in osmolarity aqpZ Cell inner membrane 9-29 34-54 82-102 131-151 156-176 202-222 7.63 23702.6 Escherichia coli (strain K12) GeneCards aqpZ GenBank Gene Database U38664 GenBank Protein Database 1051283 UniProtKB P60844 UniProt Accession AQPZ_ECOLI Bacterial nodulin-like intrinsic protein >Aquaporin Z MFRKLAAECFGTFWLVFGGCGSAVLAAGFPELGIGFAGVALAFGLTVLTMAFAVGHISGG HFNPAVTIGLWAGGRFPAKEVVGYVIAQVVGGIVAAALLYLIASGKTGFDAAASGFASNG YGEHSPGGYSMLSALVVELVLSAGFLLVIHGATDKFAPAGFAPIAIGLALTLIHLISIPV TNTSVNPARSTAVAIFQGGWALEQLWFFWVVPIVGGIIGGLIYRTLLEKRD PF00230 MIP component cell component intrinsic to membrane component integral to membrane component membrane function transporter activity process physiological process process cellular physiological process process transport "
drug:octyl beta-D-galactopyranoside	" experimental This compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol. Alkyl Glycosides Organic Compounds Lipids Alkyl Glycosides O-glycosyl Compounds Hexoses Oxanes Secondary Alcohols 1,2-Diols Primary Alcohols Acetals Polyamines oxane saccharide monosaccharide polyol secondary alcohol 1,2-diol primary alcohol polyamine acetal ether alcohol logP 1.13 ALOGPS logS -1.3 ALOGPS Water Solubility 1.60e+01 g/l ALOGPS logP 0.81 ChemAxon IUPAC Name (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol ChemAxon Traditional IUPAC Name (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol ChemAxon Molecular Weight 292.3685 ChemAxon Monoisotopic Weight 292.188588628 ChemAxon SMILES [H][C@]1(O)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCCC)[C@]1([H])O ChemAxon Molecular Formula C14H28O6 ChemAxon InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14-/m1/s1 ChemAxon InChIKey InChIKey=HEGSGKPQLMEBJL-MBJXGIAVSA-N ChemAxon Polar Surface Area (PSA) 99.38 ChemAxon Refractivity 72.95 ChemAxon Polarizability 32.27 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 12.21 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9549264 PubChem Substance 99444395 ChemSpider 7828180 PDB HSH BE0003818 Aquaporin Z Escherichia coli (strain K12) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aquaporin Z Carbohydrate transport and metabolism Channel that permits osmotically driven movement of water in both directions. It is involved in the osmoregulation and in the maintenance of cell turgor during volume expansion in rapidly growing cells. It mediates rapid entry or exit of water in response to abrupt changes in osmolarity aqpZ Cell inner membrane 9-29 34-54 82-102 131-151 156-176 202-222 7.63 23702.6 Escherichia coli (strain K12) GeneCards aqpZ GenBank Gene Database U38664 GenBank Protein Database 1051283 UniProtKB P60844 UniProt Accession AQPZ_ECOLI Bacterial nodulin-like intrinsic protein >Aquaporin Z MFRKLAAECFGTFWLVFGGCGSAVLAAGFPELGIGFAGVALAFGLTVLTMAFAVGHISGG HFNPAVTIGLWAGGRFPAKEVVGYVIAQVVGGIVAAALLYLIASGKTGFDAAASGFASNG YGEHSPGGYSMLSALVVELVLSAGFLLVIHGATDKFAPAGFAPIAIGLALTLIHLISIPV TNTSVNPARSTAVAIFQGGWALEQLWFFWVVPIVGGIIGGLIYRTLLEKRD PF00230 MIP component cell component intrinsic to membrane component integral to membrane component membrane function transporter activity process physiological process process cellular physiological process process transport "
drug:oglufanide disodium	"Oglufanide disodium is a synthetic dipeptide immunomodulator in development for the treatment of chronic hepatitis C viral infection. Oglufanide disodium was originally developed to treat severe infectious disease in Russia (where it is a registered pharmaceutical), and was extensively studied in cancer clinical trials in the United States before being acquired by Implicit Bioscience in 2005. Oglufanide disodium works as a regulator of the body's immune response, is being given by intranasal administration to patients with chronic hepatitis C viral infection."
drug:omega interferon	"Human interferon omega 1 (IFN-omega 1 = IFN-alpha II1) is a recently discovered protein structurally related to IFN-alpha and -beta. It occurs naturally in the human body and is currently being manufactured by Intarcia through genetic engineering. There are multiple routes for administration of omega interferon: injection, an implantable subcutaneous drug delivery system, and an oral formulation. It has been investigated both in single and combination treatment. The biological activities of IFN-omega 1 and its physiological role are not known to date. "
drug:oportuzumab monatox	"VB4-845 is studied in the treatment of certain types of head and neck cancer. VB4-845 is made by linking a monoclonal antibody fragment to a toxic protein that may kill cancer cells. VB4-845 is a fusion protein containing humanized scFv specific for the epithelial cell adhesion molecule, Ep-CAM, a tumor cell-associated target highly expressed on carcinoma cells of epithelial origin and a truncated portion of Pseudomonas exotoxin A."
drug:parecoxib	" experimental This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic Compounds Phenylpropanoids and Polyketides Stilbenes Benzenesulfonamides Isoxazoles Sulfonyls Sulfonamides Enolates Carboxylic Acid Amides Polyamines benzenesulfonamide benzene sulfonyl azole isoxazole sulfonamide sulfonic acid derivative carboxamide group polyamine carboxylic acid derivative enolate amine organonitrogen compound MUSCULO-SKELETAL SYSTEM ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS Coxibs logP 3.42 ALOGPS logS -4.4 ALOGPS Water Solubility 1.62e-02 g/l ALOGPS logP 3.51 ChemAxon IUPAC Name N-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene]sulfonyl}propanamide ChemAxon Traditional IUPAC Name N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanamide ChemAxon Molecular Weight 370.422 ChemAxon Monoisotopic Weight 370.098727764 ChemAxon SMILES CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1 ChemAxon Molecular Formula C19H18N2O4S ChemAxon InChI InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22) ChemAxon InChIKey InChIKey=TZRHLKRLEZJVIJ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 89.27 ChemAxon Refractivity 98.9 ChemAxon Polarizability 38 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.24 ChemAxon pKa (strongest basic) 0.42 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 119828 PubChem Substance 99444910 ChemSpider 106990 PDB PXB BE0000994 Lactotransferrin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Lactotransferrin Involved in ferric iron binding The lactotransferrin peptidase S60 domain 1 functions as a serine protease that cuts arginine rich regions. This function contributes to the antimicrobial activity LTF 3q21-q23 Secreted protein None 8.17 78182.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6720 GenAtlas LTF GeneCards LTF GenBank Gene Database X53961 GenBank Protein Database 34416 UniProtKB P02788 UniProt Accession TRFL_HUMAN EC 3.4.21.- Lactoferrin Lactotransferrin precursor Talalactoferrin alfa >Lactotransferrin precursor MKLVFLVLLFLGALGLCLAGRRRSVQWCAVSQPEATKCFQWQRNMRKVRGPPVSCIKRDS PIQCIQAIAENRADAVTLDGGFIYEAGLAPYKLRPVAAEVYGTERQPRTHYYAVAVVKKG GSFQLNELQGLKSCHTGLRRTAGWNVPIGTLRPFLNWTGPPEPIEAAVARFFSASCVPGA DKGQFPNLCRLCAGTGENKCAFSSQEPYFSYSGAFKCLRDGAGDVAFIRESTVFEDLSDE AERDEYELLCPDNTRKPVDKFKDCHLARVPSHAVVARSVNGKEDAIWNLLRQAQEKFGKD KSPKFQLFGSPSGQKDLLFKDSAIGFSRVPPRIDSGLYLGSGYFTAIQNLRKSEEEVAAR RARVVWCAVGEQELRKCNQWSGLSEGSVTCSSASTTEDCIALVLKGEADAMSLDGGYVYT AGKCGLVPVLAENYKSQQSSDPDPNCVDRPVEGYLAVAVVRRSDTSLTWNSVKGKKSCHT AVDRTAGWNIPMGLLFNQTGSCKFDEYFSQSCAPGSDPRSNLCALCIGDEQGENKCVPNS NERYYGYTGAFRCLAENAGDVAFVKDVTVLQNTDGNNNEAWAKDLKLADFALLCLDGKRK PVTEARSCHLAMAPNHAVVSRMDKVERLKQVLLHQQAKFGRNGSDCPDKFCLFQSETKNL LFNDNTECLARLHGKTTYEKYLGPQYVAGITNLKKCSTSPLLEACEFLRK >2136 bp ATGAAACTTGTCTTCCTCGTCCTGCTGTTCCTCGGGGCCCTCGGACTGTGTCTGGCTGGC CGTAGGAGAAGGAGTGTTCAGTGGTGCGCCGTATCCCAACCCGAGGCCACAAAATGCTTC CAATGGCAAAGGAATATGAGAAAAGTGCGTGGCCCTCCTGTCAGCTGCATAAAGAGAGAC TCCCCCATCCAGTGTATCCAGGCCATTGCGGAAAACAGGGCCGATGCTGTGACCCTTGAT GGTGGTTTCATATACGAGGCAGGCCTGGCCCCCTACAAACTGCGACCTGTAGCGGCGGAA GTCTACGGGACCGAAAGACAGCCACGAACTCACTATTATGCCGTGGCTGTGGTGAAGAAG GGCGGCAGCTTTCAGCTGAACGAACTGCAAGGTCTGAAGTCCTGCCACACAGGCCTTCGC AGGACCGCTGGATGGAATGTCCCTACAGGGACACTTCGTCCATTCTTGAATTGGACGGGT CCACCTGAGCCCATTGAGGCAGCTGTGGCCAGGTTCTTCTCAGCCAGCTGTGTTCCCGGT GCAGATAAAGGACAGTTCCCCAACCTGTGTCGCCTGTGTGCGGGGACAGGGGAAAACAAA TGTGCCTTCTCCTCCCAGGAACCGTACTTCAGCTACTCTGGTGCCTTCAAGTGTCTGAGA GACGGGGCTGGAGACGTGGCTTTTATCAGAGAGAGCACAGTGTTTGAGGACCTGTCAGAC GAGGCTGAAAGGGACGAGTATGAGTTACTCTGCCCAGACAACACTCGGAAGCCAGTGGAC AAGTTCAAAGACTGCCATCTGGCCCGGGTCCCTTCTCATGCCGTTGTGGCACGAAGTGTG AATGGCAAGGAGGATGCCATCTGGAATCTTCTCCGCCAGGCACAGGAAAAGTTTGGAAAG GACAAGTCACCGAAATTCCAGCTCTTTGGCTCCCCTAGTGGGCAGAAAGATCTGCTGTTC AAGGACTCTGCCATTGGGTTTTCGAGGGTGCCCCCGAGGATAGATTCTGGGCTGTACCTT GGCTCCGGCTACTTCACTGCCATCCAGAACTTGAGGAAAAGTGAGGAGGAAGTGGCTGCC CGGCGTGCGCGGGTCGTGTGGTGTGCGGTGGGCGAGCAGGAGCTGCGCAAGTGTAACCAG TGGAGTGGCTTGAGCGAAGGCAGCGTGACCTGCTCCTCGGCCTCCACCACAGAGGACTGC ATCGCCCTGGTGCTGAAAGGAGAAGCTGATGCCATGAGTTTGGATGGAGGATATGTGTAC ACTGCATGCAAATGTGGTTTGGTGCCTGTCCTGGCAGAGAACTACAAATCCCAACAAAGC AGTGACCCTGATCCTAACTGTGTGGATAGACCTGTGGAAGGATATCTTGCTGTGGCGGTG GTTAGGAGATCAGACACTAGCCTTACCTGGAACTCTGTGAAAGGCAAGAAGTCCTGCCAC ACCGCCGTGGACAGGACTGCAGGCTGGAATATCCCCATGGGCCTGCTCTTCAACCAGACG GGCTCCTGCAAATTTGATGAATATTTCAGTCAAAGCTGTGCCCCTGGGTCTGACCCGAGA TCTAATCTCTGTGCTCTGTGTATTGGCGACGAGCAGGGTGAGAATAAGTGCGTGCCCAAC AGCAACGAGAGATACTACGGCTACACTGGGGCTTTCCGGTGCCTGGCTGAGAATGCTGGA GACGTTGCATTTGTGAAAGATGTCACTGTCTTGCAGAACACTGATGGAAATAACAATGAG GCATGGGCTAAGGATTTGAAGCTGGCAGACTTTGCGCTGCTGTGCCTCGATGGCAAACGG AAGCCTGTGACTGAGGCTAGAAGCTGCCATCTTGCCATGGCCCCGAATCATGCCGTGGTG TCTCGGATGGATAAGGTGGAACGCCTGAAACAGGTGCTGCTCCACCAACAGGCTAAATTT GGGAGAAATGGATCTGACTGCCCGGACAAGTTTTGCTTATTCCAGTCTGAAACCAAAAAC CTTCTGTTCAATGACAACACTGAGTGTCTGGCCAGACTCCATGGCAAAACAACATATGAA AAATATTTGGGACCACAGTATGTCGCAGGCATTACTAATCTGAAAAAGTGCTCAACCTCC CCCCTCCTGGAAGCCTGTGAATTCCTCAGGAAGTAA PF00405 Transferrin component extracellular region function ion binding function cation binding function transition metal ion binding function iron ion binding function binding function ferric iron binding process cellular physiological process process homeostasis process cell homeostasis process cell ion homeostasis process cation homeostasis process di-, tri-valent inorganic cation homeostasis process transport process iron ion homeostasis process ion transport process transition metal ion transport process cation transport process iron ion transport process di-, tri-valent inorganic cation transport process physiological process "
drug:personalized immunotherapy	"Personalized Immunotherapy is an investigational treatment based on the unique genetic makeup of a patient's tumor and is designed to activate a patient's immune system to identify and attack cancer cells. Personalized Immunotherapy is commonly referred to as a patient-specific or personalized immunotherapy, an active idiotype immunotherapy, or a patient-specific or personalized cancer vaccine. "
drug:phenyl ethenesulfonate	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Sulfonyls Organic Sulfites Sulfonic Acids and Derivatives Polyamines sulfonyl organic sulfite sulfonic acid derivative polyamine logP 1.6 ALOGPS logS -2.4 ALOGPS Water Solubility 6.91e-01 g/l ALOGPS logP 1.81 ChemAxon IUPAC Name phenyl ethene-1-sulfonate ChemAxon Traditional IUPAC Name phenyl ethenesulfonate ChemAxon Molecular Weight 184.212 ChemAxon Monoisotopic Weight 184.019414812 ChemAxon SMILES C=CS(=O)(=O)OC1=CC=CC=C1 ChemAxon Molecular Formula C8H8O3S ChemAxon InChI InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2 ChemAxon InChIKey InChIKey=CILDJVVXNMDAGY-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 43.37 ChemAxon Refractivity 44.95 ChemAxon Polarizability 17.26 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 2 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -9.7 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 564920 PubChem Substance 99444904 ChemSpider 491061 PDB PSY BE0001352 Tyrosine-protein phosphatase YopH Yersinia enterocolitica # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine-protein phosphatase YopH Involved in protein tyrosine phosphatase activity Essential virulence determinant. This protein is a protein tyrosine phosphatase. The essential function of yopH in Yersinia pathogenesis is host-protein dephosphorylation. It contributes to the ability of the bacteria to resist phagocytosis by peritoneal macrophages yopH Secreted protein. Note=Secreted via type III secretion system None 8.84 50940.0 Yersinia enterocolitica UniProtKB P15273 UniProt Accession YOPH_YEREN EC 3.1.3.48 Virulence protein >Tyrosine-protein phosphatase yopH MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVL SHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAA LRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARA TAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAV RADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPD YFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAV SSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMN DSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS >1407 bp ATGAACTTATCATTAAGCGATCTTCATCGTCAGGTATCTCGATTGGTGCAGCAAGAGAGC GGTGATTGTACCGGGAAATTAAGAGGTAACGTTGCTGCCAATAAAGAAACTACCTTTCAA GGTTTGACCATAGCCAGTGGTGCCAGAGAGTCAGAAAAAGTATTTGCTCAAACTGTACTA AGCCACGTAGCAAATATTGTTCTAACTCAAGAAGATACCGCTAAGCTATTGCAAAGCACG GTAAAGCATAATTTGAATAATTATGAATTAAGAAGTGTCGGCAATGGTAATAGTGTACTT GTCAGTTTACGTAGTGACCAAATGACACTACAAGACGCCAAAGTGCTGTTGGAGGCTGCA TTGCGACAAGAGTCGGGAGCGAGGGGGCATGTATCATCTCATTCACATTCAGTCCTTCAC GCACCGGGAACCCCGGTGCGTGAAGGACTGCGTTCACATCTAGACCCCAGAACACCACCG TTGCCACCGCGTGAACGACCACACACTTCTGGCCATCACGGGGCTGGCGAAGCCAGAGCC ACCGCACCAAGCACTGTTTCTCCTTATGGCCCAGAAGCGCGCGCAGAACTCAGCAGCCGC CTCACCACATTGCGCAATACGCTGGCGCCAGCAACGAATGATCCGCGTTACTTACAAGCC TGCGGCGGTGAAAAGCTAAACCGATTTAGAGATATTCAATGCTGTCGGCAAACCGCAGTA CGCGCCGATCTTAATGCCAATTACATCCAGGTCGGTAACACTCGTACCATAGCGTGCCAG TATCCGCTACAATCTCAACTTGAAAGCCATTTCCGTATGCTGGCAGAAAACCGAACGCCA GTGTTGGCTGTTTTAGCGTCCAGTTCTGAGATAGCCAATCAAAGATTCGGTATGCCAGAT TATTTCCGCCAGAGTGGTACCTATGGCAGTATCACTGTAGAGTCTAAAATGACTCAGCAA GTTGGTCTCGGTGACGGGATTATGGCAGATATGTATACTTTAACGATTCGTGAAGCGGGT CAAAAAACAATTTCTGTTCCTGTGGTTCATGTTGGCAATTGGCCCGATCAGACCGCAGTC AGCTCTGAAGTTACCAAGGCACTCGCTTCACTGGTAGATCAAACAGCAGAAACAAAACGC AATATGTATGAAAGCAAAGGAAGTTCAGCGGTAGCAGATGACTCCAAATTACGGCCGGTA ATACATTGCCGTGCGGGTGTTGGCCGTACTGCGCAACTGATTGGCGCAATGTGCATGAAT GATAGTCGTAATAGTCAGTTAAGCGTAGAAGATATGGTCAGCCAAATGCGAGTACAAAGA AATGGTATTATGGTACAAAAAGATGAGCAACTTGATGTTCTGATTAAGTTGGCTGAAGGA CAAGGGCGACCATTATTAAATAGCTAA PF00102 Y_phosphatase PF09013 YopH_N function hydrolase activity function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification process physiological process "
drug:pimagedine HCl	"It has been developed by Synvista Therapeutics, Inc for the treatment of diabetic kidney disease.Pimagedine HCl is an advanced glycation end products inhibitor which manages diabetic nephropathy, either alone or in combination with other therapies. It is beneficial in treating patients with diabetic nephropathy."
drug:polyacrylic acid	"Polyacrylic acid is developed by ReProtect. It is a gel that may help both block the spread of sexually transmitted diseases and reduce unwanted pregnancies. The compound, known as BufferGel, is currently in advanced clinical trials for its ability to prevent pregnancy. "
drug:pradefovir mesylate	" Pradefovir mesilate (previously known as MB-06886, Hepavir B and remofovir mesylate) is an orally administered small molecule compound that belongs to a novel series of phosphate and phosphonate prodrugs of adefovir. Adefovir (Hepsera) is an acyclic phosphonate analogue of adenine that is used to treat hepatitis B virus. As adefovir is poorly absorbed and associated with a high level of nephrotoxicity, pradefovir mesilate was designed to specifically target the liver and reduce risks to external tissue, especially the kidneys, while improving results of adefovir. Pradefovir is activated through oxidation that is mediated by cytochrome P-450 (CYP) 3A4, which is predominantly expressed in the liver. The novel prodrug is highly stable in both plasma and tissues and demonstrated potent preclinical and clinical anti-HBV activity. Pradefovir is undergoing phase II development for the treatment of chronic hepatitis B. "
drug:rGLP-1	"rGLP-1 is a continuous infusion of glucagon-like peptide 1, or GLP-1, targeted for the treatment of congestive heart failure (CHF) in patients ineligible for transplant. GLP-1 is a naturally occurring hormone produced in the intestines in response to food intake."
drug:ragweed pollen extract	"Ragweed pollen extract has been developed by Curalogic. The company has initiated a phase III trial with its product for oral immunotherapy of ragweed allergy. While traditional disease-modifying immunotherapeutics are administered by subcutaneous injection, Curalogic has developed a more convenient orally administered drug. "
drug:recombinant human GM-CSF	"Human GM-CSF (Granulocyte/Monocyte-Colony Stimulating Factor) is a differentially glycosylated factor produced mainly by activated T cells and macrophages. Endothelial cells and fibroblasts can also produce GM-CSF after exposure to TNF-α, IL-1, IL-2 and IFN-γ. GM-CSF is found associated with extracellular matrix and in membrane-bound formats too. GM-CSF stimulates proliferation, activation and differentiation of macrophages and granulocytes and their progenitors. "
drug:recombinant human relaxin	"Recombinant human relaxin is a hormone produced during pregnancy that facilitates the birth process by causing a softening and lengthening of the cervix and the pubic symphysis (the place where the pubic bones come together).It is a heterodimer protein secreted by the corpus luteum and placenta during pregnancy."
drug:rhGAD65	"rhGAD65 (recombinant human glutamic acid decarboxylase) is a vaccine being developed to treat insulin dependent type 1 diabetes."
drug:rhIGFBP-3	"rhIGFBP-3 (recombinant human insulin-like growth factor binding protein-3) is Insmed’s proprietary anti-cancer compound that has demonstrated significant decreases in cancerous growth in several models of human. It is developed by Insmed and is currently under phase I of the clinical trail."
drug:rhMBL	"rhMBL is a protein therapeutic being developed by Enzon for the prevention and treatment of severe infections in individuals with low levels of Mannose-Binding Lectin (MBL). Over 10 percent of the general population is estimated to be MBL-deficient. Natural MBL has an oligomeric structure (400-700 kDa), built of subunits that contain three identical peptide chains of 32 kDa each. Although MBL can form several oligomeric forms, there are indications that dimers and trimers are not biologically active and at least a tetramer form is needed for activation of complement."
drug:substance P	"Homspera is a generic name used by the Company to describe the synthetic peptide Sar9, Met (O2)11-Substance P. Sar9, Met (O2)11-Substance P is an analog of the naturally occurring human neuropeptide Substance P, which can be found throughout the body, including in the airways of humans and many other species. All of the Company's research and development efforts are in early, pre-clinical stages and Homspera, also known as Viprovex and Radilex, has only undergone exploratory studies to evaluate its biological activity in small animals."
drug:talactoferrin alpha	"Talactoferrin alfa is a novel immunomodulatory 80 kD protein with demonstrated oral anti-tumor properties. Lactoferrin, a protein found in breast milk is developed by Agennix. It increases body’s immune power and also works as a natural antioxidant, helping to control cell and tissue damage caused by oxidation."
drug:tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate	" experimental This compound belongs to the piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group. Piperidinecarboxylic Acids Organic Compounds Heterocyclic Compounds Piperidines Piperidinecarboxylic Acids and Derivatives Thiophenes Oxadiazoles Tertiary Amines Carbamic Acids and Derivatives Ethers Polyamines thiophene oxadiazole azole carbamic acid derivative tertiary amine polyamine ether amine organonitrogen compound logP 3.77 ALOGPS logS -3.7 ALOGPS Water Solubility 6.87e-02 g/l ALOGPS logP 3.26 ChemAxon IUPAC Name tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate ChemAxon Traditional IUPAC Name tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate ChemAxon Molecular Weight 335.421 ChemAxon Monoisotopic Weight 335.130362243 ChemAxon SMILES CC(C)(C)OC(=O)N1CCC(CC1)C1=NC(=NO1)C1=CC=CS1 ChemAxon Molecular Formula C16H21N3O3S ChemAxon InChI InChI=1S/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3 ChemAxon InChIKey InChIKey=METBQPRXNZHZMB-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 68.46 ChemAxon Refractivity 98.84 ChemAxon Polarizability 36.66 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -3.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 18690028 PubChem Substance 99444940 ChemSpider 13704102 PDB RF1 BE0002743 HTH-type transcriptional regulator EthR Mycobacterium tuberculosis # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown HTH-type transcriptional regulator EthR Involved in DNA binding ethR Cytoplasmic None 4.93 23757.0 Mycobacterium tuberculosis GenBank Gene Database BX842584 UniProtKB P96222 UniProt Accession ETHR_MYCTU TETR-FAMILY) ETHR Transcriptional regulator, TetR family >TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPT FYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAV TRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNE RTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR >651 bp GTGACCACCTCCGCGGCCAGTCAGGCTTCGCTGCCTAGGGGCCGGCGCACCGCGCGGCCG TCCGGCGACGATCGTGAACTGGCGATCCTCGCCACCGCCGAGAACCTTCTCGAGGACCGT CCGCTGGCCGATATCTCGGTCGACGATCTGGCCAAGGGCGCCGGTATCTCGAGGCCGACG TTCTACTTCTATTTCCCATCCAAGGAAGCGGTGCTGCTGACCCTGCTGGACCGGGTGGTC AATCAAGCCGACATGGCCCTACAGACCCTTGCCGAGAATCCCGCCGACACCGACCGCGAG AACATGTGGCGCACCGGGATCAACGTGTTCTTCGAGACATTCGGGTCGCACAAGGCGGTA ACCCGAGCCGGTCAGGCCGCCAGGGCAACCAGTGTCGAAGTCGCCGAACTGTGGTCGACG TTTATGCAGAAGTGGATCGCCTACACGGCCGCCGTGATCGACGCCGAACGCGACCGAGGC GCGGCGCCGCGCACCCTGCCGGCCCATGAACTGGCCACAGCGCTCAACCTGATGAACGAG CGGACGCTGTTCGCGTCATTCGCCGGCGAACAGCCCTCGGTGCCGGAAGCCCGCGTGCTG GATACGCTGGTGCACATCTGGGTGACCAGCATTTACGGCGAGAACCGCTAA PF00440 TetR_N function binding function nucleic acid binding function transcription factor activity function DNA binding process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process "
drug:tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate	" experimental This compound belongs to the pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrolopyrimidines Organic Compounds Heterocyclic Compounds Pyrrolopyrimidines Pyrimidones Substituted Pyrroles Primary Aromatic Amines Carbamic Acids and Derivatives Ethers Polyamines pyrimidone primary aromatic amine substituted pyrrole pyrimidine pyrrole carbamic acid derivative polyamine ether amine primary amine organonitrogen compound logP 0.42 ALOGPS logS -3 ALOGPS Water Solubility 2.53e-01 g/l ALOGPS logP 0.28 ChemAxon IUPAC Name tert-butyl N-({2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)carbamate ChemAxon Traditional IUPAC Name tert-butyl N-({2-amino-4-oxo-3H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)carbamate ChemAxon Molecular Weight 279.2951 ChemAxon Monoisotopic Weight 279.133139435 ChemAxon SMILES CC(C)(C)OC(=O)NCC1=CNC2=C1C(=O)NC(N)=N2 ChemAxon Molecular Formula C12H17N5O3 ChemAxon InChI InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18) ChemAxon InChIKey InChIKey=RXVQMCMIOHBKNE-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 121.6 ChemAxon Refractivity 73.55 ChemAxon Polarizability 28.51 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 11.03 ChemAxon pKa (strongest basic) 5.45 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25113137 PubChem Substance 99443952 PDB BPQ BE0001405 Queuine tRNA-ribosyltransferase Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4) # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Queuine tRNA-ribosyltransferase Translation, ribosomal structure and biogenesis Exchanges the guanine residue with 7-aminomethyl-7- deazaguanine in tRNAs with GU(N) anticodons (tRNA-Asp, -Asn, -His and -Tyr). After this exchange, a cyclopentendiol moiety is attached to the 7-aminomethyl group of 7-deazaguanine, resulting in the hypermodified nucleoside queuosine (Q) (7-(((4,5-cis- dihydroxy-2-cyclopenten-1-yl)amino)methyl)-7-deazaguanosine) tgt None 6.85 42843.0 Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4) GenBank Gene Database L33777 GenBank Protein Database 498141 UniProtKB P28720 UniProt Accession TGT_ZYMMO EC 2.4.2.29 Guanine insertion enzyme tRNA-guanine transglycosylase >Queuine tRNA-ribosyltransferase MVEATAQETDRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVR ATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEE GVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAK RSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEM FRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPI NIRNARFSEDLTPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQK IRDSISEGRFSQFAQDFRARYFARNS >1200 bp ATGAGCTTGGAAATGATGACGGCAGTCAAAGGAAGAAATGTGGTAGAAGCAACAGCGCAA GAGACCGATCGTCCGCGTTTTTCTTTTTCAATCGCGGCAAGGGAAGGAAAAGCCCGCACC GGCACTATCGAAATGAAGCGGGGCGTTATCCGAACCCCTGCCTTTATGCCGGTTGGCACG GCAGCTACCGTAAAGGCTTTAAAGCCGGAAACAGTTCGGGCAACTGGCGCTGATATTATC TTGGGGAATACCTATCATCTGATGCTTCGTCCGGGTGCCGAACGGATAGCTAAGCTGGGC GGATTACATTCTTTTATGGGGTGGGATCGGCCTATTTTGACGGATAGCGGCGGGTATCAG GTGATGAGCCTATCTTCTTTGACGAAGCAGAGCGAAGAGGGCGTTACCTTTAAAAGTCAC CTTGACGGTTCCCGCCATATGCTGTCGCCGGAACGTTCTATCGAAATCCAGCATTTACTA GGCAGTGATATCGTAATGGCCTTTGACGAATGCACGCCTTATCCAGCAACGCCTTCGCGC GCGGCCTCGTCAATGGAACGCTCGATGCGGTGGGCGAAAAGATCACGGGATGCCTTTGAT AGCCGAAAAGAACAGGCAGAAAATGCGGCTTTGTTCGGAATTCAACAAGGTTCTGTTTTT GAAAATCTGCGGCAACAATCGGCGGATGCTCTGGCTGAAATCGGCTTTGATGGCTATGCT GTTGGGGGATTGGCTGTGGGTGAAGGACAGGATGAAATGTTCCGTGTCCTTGATTTTTCT GTGCCGATGCTGCCCGATGACAAACCTCATTATCTTATGGGCGTTGGTAAGCCTGATGAT ATCGTTGGAGCGGTTGAACGCGGCATTGATATGTTCGATTGCGTCTTGCCGACACGTTCC GGTCGGAATGGGCAAGCCTTTACATGGGATGGGCCTATCAATATCAGAAATGCCCGTTTT TCAGAAGATTTGAAGCCGTTGGATAGTGAATGTCATTGTGCCGTTTGCCAGAAATGGAGC CGCGCCTATATCCATCATTTAATTCGGGCGGGTGAGATCTTGGGGGCTATGCTGATGACA GAGCATAATATCGCCTTTTATCAACAGCTTATGCAAAAAATACGGGACTCTATTTCGGAG GGGCGTTTTTCGCAATTTGCTCAGGATTTCAGAGCGCGCTATTTCGCACGGAATAGCTAG PF01702 TGT function catalytic activity function transferase activity function transferase activity, transferring glycosyl groups function transferase activity, transferring pentosyl groups function queuine tRNA-ribosyltransferase activity process queuosine biosynthesis process metabolism process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process RNA metabolism process tRNA metabolism process physiological process process tRNA modification "
drug:trans NV-04	"trans NV-04 is a cardiovascular drug which shows a significant reduction in blood pressure and arterial stiffness."
drug:trans-2-hydroxycinnamic acid	" 614-60-8 experimental This compound belongs to the coumaric acids. These are aromatic compounds containing a cinnamic acid moiety hydroxylated at the C4 carbon atom of the benzene ring. Coumaric Acids Organic Compounds Phenylpropanoids and Polyketides Cinnamic Acids and Derivatives Hydroxycinnamic Acids and Derivatives Hydroxycinnamic Acids Cinnamic Acids Phenylpropenes Styrenes Phenols and Derivatives Enones Enols Enolates Polyamines Carboxylic Acids phenylpropene styrene phenol derivative benzene enone enolate polyamine enol carboxylic acid carboxylic acid derivative (2E)-3-(2-Hydroxyphenyl)-2-propenoic acid (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid (E)-3-(2-Hydroxyphenyl)-2-propenoic acid (e)-o-hydroxycinnamic acid 2-Coumarate 2-Coumaric acid 2-Hydroxycinnamate 2-Hydroxycinnamic acid 3-(2-hydroxyphenyl)acrylic acid 3-(2-hydroxyphenyl)prop-2-enoic acid O-Coumaric Acid O-hydroxy-trans-cinnamic acid O-hydroxycinnamic acid Ortho-hydroxycinnamic acid trans-2-Hydroxycinnamate Trans-o-coumaric acid Trans-o-hydroxycinnamic acid logP 1.9 ALOGPS logS -2.1 ALOGPS Water Solubility 1.15e+00 g/l ALOGPS logP 1.83 ChemAxon IUPAC Name (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid ChemAxon Traditional IUPAC Name O-coumaric acid ChemAxon Molecular Weight 164.158 ChemAxon Monoisotopic Weight 164.047344122 ChemAxon SMILES OC(=O)\C=C\C1=CC=CC=C1O ChemAxon Molecular Formula C9H8O3 ChemAxon InChI InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ ChemAxon InChIKey InChIKey=PMOWTIHVNWZYFI-AATRIKPKSA-N ChemAxon Polar Surface Area (PSA) 57.53 ChemAxon Refractivity 45.04 ChemAxon Polarizability 16.11 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.04 ChemAxon pKa (strongest basic) -6 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon Melting Point 217 dec °C PhysProp ChEBI 18125 PubChem Compound 637540 PubChem Substance 46505688 KEGG Compound C01772 ChemSpider 553146 PDB 2HC BE0001226 Major NAD(P)H-flavin oxidoreductase Vibrio fischeri # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Major NAD(P)H-flavin oxidoreductase Energy production and conversion Involved in bioluminescence. It is a good supplier of reduced flavin mononucleotide (FMNH2) to the bioluminescence reaction. Major FMN reductase. It is capable of using both NADH and NADPH as electron donors. As electron acceptor, FMN is the most effective, FAD is considerably effective, and riboflavin is the least effective None 6.12 24721.0 Vibrio fischeri GenBank Gene Database D17743 GenBank Protein Database 6539550 UniProtKB P46072 UniProt Accession FRA1_VIBFI EC 1.6.99.- FRASE I >Major NAD(P)H-flavin oxidoreductase MTHPIIHDLENRYTSKKYDPSKKVSQEDLAVLLEALRLSASSINSQPWKFIVIESDAAKQ RMHDSFANMHQFNQPHIKACSHVILFANKLSYTRDDYDVVLSKAVADKRITEEQKEAAFA SFKFVELNCDENGEHKAWTKPQAYLALGNALHTLARLNIDSTTMEGIDPELLSEIFADEL KGYECHVALAIGYHHPSEDYNASLPKSRKAFEDVITIL >657 bp ATGACGCATCCAATTATTCATGATCTTGAAAATCGTTATACATCAAAAAAATATGACCCA TCAAAGAAAGTATCTCAAGAAGATTTAGCGGTTTTGCTTGAGGCTCTGCGTTTATCTGCT TCTTCAATTAATTCACAGCCTTGGAAATTCATTGTTATTGAATCCGATGCAGCGAAGCAA CGTATGCATGATTCGTTTGCAAATATGCATCAGTTTAATCAACCTCACATCAAAGCGTGT TCTCATGTGATTTTATTTGCAAATAAGCTTTCGTATACACGAGATGATTATGATGTGGTT TTATCTAAAGCGGTTGCTGACAAGCGTATTACTGAAGAGCAAAAAGAAGCTGCTTTTGCT TCGTTTAAGTTTGTAGAATTGAACTGTGATGAAAATGGTGAGCATAAAGCATGGACTAAG CCTCAAGCTTATTTAGCTCTTGGTAATGCTCTGCATACATTAGCTAGACTGAACATTGAC TCAACAACAATGGAAGGCATTGATCCTGAATTATTGAGTGAAATTTTTGCTGATGAATTA AAAGGGTATGAATGTCATGTTGCTTTAGCCATTGGTTATCATCATCCAAGCGAAGATTAT AATGCCTCTTTGCCTAAGTCTCGTAAGGCATTTGAAGACGTAATTACCATCCTTTAG PF00881 Nitroreductase function catalytic activity function oxidoreductase activity process electron transport process physiological process process metabolism process cellular metabolism process generation of precursor metabolites and energy BE0003645 Solute carrier family 22 member 8 Human inhibitor # Deguchi T, Ohtsuki S, Otagiri M, Takanaga H, Asaba H, Mori S, Terasaki T: Major role of organic anion transporter 3 in the transport of indoxyl sulfate in the kidney. Kidney Int. 2002 May;61(5):1760-8. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/11967025 unknown Solute carrier family 22 member 8 Carbohydrate transport and metabolism Plays an important role in the excretion/detoxification of endogenous and exogenous organic anions, especially from the brain and kidney. Involved in the transport basolateral of steviol, fexofenadine. Transports benzylpenicillin (PCG), estrone- 3-sulfate (E1S), cimetidine (CMD), 2,4-dichloro-phenoxyacetate (2,4-D), p-amino-hippurate (PAH), acyclovir (ACV) and ochratoxin (OTA) SLC22A8 11q11 Basolateral cell membrane 10-30 124-144 155-175 177-197 213-233 237-257 328-348 355-375 387-407 412-432 472-492 9.05 59855.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:10972 GeneCards SLC22A8 GenBank Gene Database AF097491 GenBank Protein Database 4378059 UniProtKB Q8TCC7 UniProt Accession S22A8_HUMAN hOAT3 Organic anion transporter 3 >Solute carrier family 22 member 8 MTFSEILDRVGSMGHFQFLHVAILGLPILNMANHNLLQIFTAATPVHHCRPPHNASTGPW VLPMGPNGKPERCLRFVHPPNASLPNDTQRAMEPCLDGWVYNSTKDSIVTEWDLVCNSNK LKEMAQSIFMAGILIGGLVLGDLSDRFGRRPILTCSYLLLAASGSGAAFSPTFPIYMVFR FLCGFGISGITLSTVILNVEWVPTRMRAIMSTALGYCYTFGQFILPGLAYAIPQWRWLQL TVSIPFFVFFLSSWWTPESIRWLVLSGKSSKALKILRRVAVFNGKKEEGERLSLEELKLN LQKEISLAKAKYTASDLFRIPMLRRMTFCLSLAWFATGFAYYSLAMGVEEFGVNLYILQI IFGGVDVPAKFITILSLSYLGRHTTQAAALLLAGGAILALTFVPLDLQTVRTVLAVFGKG CLSSSFSCLFLYTSELYPTVIRQTGMGVSNLWTRVGSMVSPLVKITGEVQPFIPNIIYGI TALLGGSAALFLPETLNQPLPETIEDLENWSLRAKKPKQEPEVEKASQRIPLQPHGPGLG SS PF07690 MFS_1 component cell component intrinsic to membrane component integral to membrane component membrane function transporter activity function ion transporter activity process physiological process process cellular physiological process process transport process ion transport "
drug:trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium	" experimental This compound belongs to the benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Benzimidazoles Organic Compounds Heterocyclic Compounds Benzimidazoles Benzamides Benzoyl Derivatives Piperidines Imidazoles Tertiary Amines Primary Carboxylic Acid Amides Carboxylic Acids Enolates Polyamines benzoyl piperidine benzene imidazole azole carboxamide group tertiary amine primary carboxylic acid amide polyamine carboxylic acid derivative enolate carboxylic acid amine organonitrogen compound logP 2.02 ALOGPS logS -2.9 ALOGPS Water Solubility 3.39e-01 g/l ALOGPS logP 1.24 ChemAxon IUPAC Name 2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-7-carboxamide ChemAxon Traditional IUPAC Name 2-(1-propylpiperidin-4-yl)-3H-1,3-benzodiazole-4-carboxamide ChemAxon Molecular Weight 286.3721 ChemAxon Monoisotopic Weight 286.179361346 ChemAxon SMILES CCCN1CCC(CC1)C1=NC2=C(N1)C(=CC=C2)C(N)=O ChemAxon Molecular Formula C16H22N4O ChemAxon InChI InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19) ChemAxon InChIKey InChIKey=KXSIHXHEHABEJX-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 75.01 ChemAxon Refractivity 83.49 ChemAxon Polarizability 32.7 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 9.95 ChemAxon pKa (strongest basic) 9.56 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 9925908 PubChem Substance 99443801 ChemSpider 8101543 PDB AAI BE0001717 Poly [ADP-ribose] polymerase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Poly [ADP-ribose] polymerase 1 Involved in DNA binding Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This modification follows DNA damages and appears as an obligatory step in a detection/signaling pathway leading to the reparation of DNA strand breaks PARP1 1q41-q42 Nucleus None 9.34 113085.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:270 GenAtlas PARP1 GeneCards PARP1 GenBank Gene Database X16674 GenBank Protein Database 1017423 UniProtKB P09874 UniProt Accession PARP1_HUMAN ADPRT EC 2.4.2.30 NAD(+) ADP-ribosyltransferase 1 PARP-1 Poly[ADP-ribose] synthetase 1 >Poly [ADP-ribose] polymerase 1 MAESSDKLYRVEYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPHWYHFSCFWKV GHSIRHPDVEVDGFSELRWDDQQKVKKTAEAGGVTGKGQDGIGSKAEKTLGDFAAEYAKS NRSTCKGCMEKIEKGQVRLSKKMVDPEKPQLGMIDRWYHPGCFVKNREELGFRPEYSASQ LKGFSLLATEDKEALKKQLPGVKSEGKRKGDEVDGVDEVAKKKSKKEKDKDSKLEKALKA QNDLIWNIKDELKKVCSTNDLKELLIFNKQQVPSGESAILDRVADGMVFGALLPCEECSG QLVFKSDAYYCTGDVTAWTKCMVKTQTPNRKEWVTPKEFREISYLKKLKVKKQDRIFPPE TSASVAATPPPSTASAPAAVNSSASADKPLSNMKILTLGKLSRNKDEVKAMIEKLGGKLT GTANKASLCISTKKEVEKMNKKMEEVKEANIRVVSEDFLQDVSASTKSLQELFLAHILSP WGAEVKAEPVEVVAPRGKSGAALSKKSKGQVKEEGINKSEKRMKLTLKGGAAVDPDSGLE HSAHVLEKGGKVFSATLGLVDIVKGTNSYYKLQLLEDDKENRYWIFRSWGRVGTVIGSNK LEQMPSKEDAIEHFMKLYEEKTGNAWHSKNFTKYPKKFYPLEIDYGQDEEAVKKLTVNPG TKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAV SQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRG GSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIE REGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADM VSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSA NISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTSLW >3045 bp ATGGCGGAGTCTTCGGATAAGCTCTATCGAGTCGAGTACGCCAAGAGCGGGCGCGCCTCT TGCAAGAAATGCAGCGAGAGCATCCCCAAGGACTCGCTCCGGATGGCCATCATGGTGCAG TCGCCCATGTTTGATGGAAAAGTCCCACACTGGTACCACTTCTCCTGCTTCTGGAAGGTG GGCCACTCCATCCGGCACCCTGACGTTCAGGTGGATGGGTTCTCTGAGCTTCGGTGGGAT GACCAGCAGAAAGTCAAGAAGACAGCGGAAGCTGGAGGAGTGACAGGCAAAGGCCAGGAT GGAATTGGTAGCAAGGCAGAGAAGACTCTGGGTGACTTTGCAGCAGAGTATGCCAAGTCC AACAGAAGTACGTGCAAGGGGTGTATGGAGAAGATAGAAAAGGGCCAGGTGCGCCTGTCC AAGAAGATGGTGGACCCGGAGAAGCCACAGCTAGGCATGATTGACCGCTGGTACCATCCA GGCTGCTTTGTCAAGAACAGGGAGGAGCTGGGTTTCCGGCCCGAGTACAGTGCGAGTCAG CTCAAGGGCTTCAGCCTCCTTGCTACAGAGGATAAAGAAGCCCTGAAGAAGCAGCTCCCA GGAGTCAAGAGTGAAGGAAAGAGAAAAGGCGATGAGGTGGATGGAGTGGATGAAGTGGCG AAGAAGAAATCTAAAAAAGAAAAAGACAAGGATAGTAAGCTTGAAAAAGCCCTAAAGGCT CAGAACGACCTGATCTGGAACATCAAGGACGAGCTAAAGAAAGTGTGTTCAACTAATGAC CTGAAGGAGCTACTCATCTTCAACAAGCAGCAAGTGCCTTCTGGGGAGTCGGCGATCTTG GACCGAGTAGCTGATGGCATGGTGTTCGGTGCCCTCCTTCCCTGCGAGGAATGCTCGGGT CAGCTGGTCTTCAAGAGCGATGCCTATTACTGCACTGGGGACGTCACTGCCTGGACCAAG TGTATGGTCAAGACACAGACACCCAACCGGAAGGAGTGGGTAACCCCAAAGGAATTCCGA GAAATCTCTTACCTCAAGAAATTGAAGGTTAAAAAGCAGGACCGTATATTCCCCCCAGAA ACCAGCGCCTCCGTGGCGGCCACGCCTCCGCCCTCCACAGCCTCGGCTCCTGCTGCTGTG AACTCCTCTGCTTCAGCAGATAAGCCATTATCCAACATGAAGATCCTGACTCTCGGGAAG CTGTCCCGGAACAAGGATGAAGTGAAGGCCATGATTGAGAAACTCGGGGGGAAGTTGACG GGGACGGCCAACAAGGCTTCCCTGTGCATCAGCACCAAAAAGGAGGTGGAAAAGATGAAT AAGAAGATGGAGGAAGTAAAGGAAGCCAACATCCGAGTTGTGTCTGAGGACTTCCTCCAG GACGTCTCCGCCTCCACCAAGAGCCTTCAGGAGTTGTTCTTAGCGCACATCTTGTCCCCT TGGGGGGCAGAGGTGAAGGCAGAGCCTGTTGAAGTTGTGGCCCCAAGAGGGAAGTCAGGG GCTGCGCTCTCCAAAAAAAGCAAGGGCCAGGTCAAGGAGGAAGGTATCAACAAATCTGAA AAGAGAATGAAATTAACTCTTAAAGGAGGAGCAGCTGTGGATCCTGATTCTGGACTGGAA CACTCTGCGCATGTCCTGGAGAAAGGTGGGAAGGTCTTCAGTGCCACCCTTGGCCTGGTG GACATCGTTAAAGGAACCAACTCCTACTACAAGCTGCAGCTTCTGGAGGACGACAAGGAA AACAGGTATTGGATATTCAGGTCCTGGGGCCGTGTGGGTACGGTGATCGGTAGCAACAAA CTGGAACAGATGCCGTCCAAGGAGGATGCCATTGAGCACTTCATGAAATTATATGAAGAA AAAACCGGGAACGCTTGGCACTCCAAAAATTTCACGAAGTATCCCAAAAAGTTCTACCCC CTGGAGATTGACTATGGCCAGGATGAAGAGGCAGTGAAGAAGCTGACAGTAAATCCTGGC ACCAAGTCCAAGCTCCCCAAGCCAGTTCAGGACCTCATCAAGATGATCTTTGATGTGGAA AGTATGAAGAAAGCCATGGTGGAGTATGAGATCGACCTTCAGAAGATGCCCTTGGGGAAG CTGAGCAAAAGGCAGATCCAGGCCGCATACTCCATCCTCAGTGAGGTCCAGCAGGCGGTG TCTCAGGGCAGCAGCGACTCTCAGATCCTGGATCTCTCAAATCGCTTTTACACCCTGATC CCCCACGACTTTGGGATGAAGAAGCCTCCGCTCCTGAACAATGCAGACAGTGTGCAGGCC AAGGTGGAAATGCTTGACAACCTGCTGGACATCGAGGTGGCCTACAGTCTGCTCAGGGGA GGGTCTGATGATAGCAGCAAGGATCCCATCGATGTCAACTATGAGAAGCTCAAAACTGAC ATTAAGGTGGTTGACAGAGATTCTGAAGAAGCCGAGATCATCAGGAAGTATGTTAAGAAC ACTCATGCAACCACACACAATGCGTATGACTTGGAAGTCATCGATATCTTTAAGATAGAG CGTGAAGGCGAATGCCAGCGTTACAAGCCCTTTAAGCAGCTTCATAACCGAAGATTGCTG TGGCACGGGTCCAGGACCACCAACTTTGCTGGGATCCTGTCCCAGGGTCTTCGGATAGCC CCGCCTGAAGCGCCCGTGACAGGCTACATGTTTGGTAAAGGGATCTATTTCGCTGACATG GTCTCCAAGAGTGCCAACTACTGCCATACGTCTCAGGGAGACCCAATAGGCTTAATCCTG TTGGGAGAAGTTGCCCTTGGAAACATGTATGAACTGAAGCACGCTTCACATATCAGCAAG TTACCCAAGGGCAAGCACAGTGTCAAAGGTTTGGGCAAAACTACCCCTGATCCTTCAGCT AACATTAGTCTGGATGGTGTAGACGTTCCTCTTGGGACCGGGATTTCATCTGGTGTGAAT GACACCTCTCTACTATATAACGAGTACATTGTCTATGATATTGCTCAGGTAAATCTGAAG TATCTGCTGAAACTGAAATTCAATTTTAAGACCTCCCTGTGGTAA PF00645 zf-PARP PF00644 PARP PF00533 BRCT PF08063 PADR1 PF02877 PARP_reg PF05406 WGR component nucleus component cell component intracellular component organelle component membrane-bound organelle component intracellular membrane-bound organelle function transferase activity, transferring pentosyl groups function DNA binding function transferase activity function transferase activity, transferring glycosyl groups function binding function NAD+ ADP-ribosyltransferase activity function catalytic activity function nucleic acid binding process biopolymer modification process protein modification process DNA metabolism process protein amino acid ADP-ribosylation process physiological process process metabolism process cellular metabolism process macromolecule metabolism process biopolymer metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism "
drug:trans-urocanic acid	" 104-98-3 experimental This compound belongs to the imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. Imidazolyl Carboxylic Acids and Derivatives Organic Compounds Heterocyclic Compounds Azoles Imidazoles Enones Polyamines Enolates Carboxylic Acids enone enolate carboxylic acid carboxylic acid derivative polyamine organonitrogen compound (2E)-3-(1H-imidazol-4-yl)acrylic acid (E)-3-(1H-imidazol-4-yl)-2-propenoic acid Urocanic acid logP 0.22 ALOGPS logS -0.51 ALOGPS Water Solubility 4.25e+01 g/l ALOGPS logP -1 ChemAxon IUPAC Name (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid ChemAxon Traditional IUPAC Name trans-urocanic acid ChemAxon Molecular Weight 138.124 ChemAxon Monoisotopic Weight 138.042927446 ChemAxon SMILES OC(=O)\C=C\C1=CNC=N1 ChemAxon Molecular Formula C6H6N2O2 ChemAxon InChI InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ ChemAxon InChIKey InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N ChemAxon Polar Surface Area (PSA) 65.98 ChemAxon Refractivity 35.57 ChemAxon Polarizability 13.1 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.85 ChemAxon pKa (strongest basic) 6.13 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Water Solubility 1500 mg/L (at 17 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) Melting Point 225 °C PhysProp ChEBI 30817 KEGG Compound C00785 PDB URO SMP00009 Ammonia Recycling DB00116 Tetrahydrofolic acid DB00117 L-Histidine DB00119 Pyruvic acid DB00121 Biotin DB00128 L-Aspartic Acid DB00130 L-Glutamine DB00133 L-Serine DB00142 L-Glutamic Acid DB00145 Glycine DB01971 trans-urocanic acid P20132 Q7L266 P08243 P42357 P31327 A8YXX4 P00367 Q9UI32 P48728 P09622 P23378 P23434 SMP00044 Histidine Metabolism DB00116 Tetrahydrofolic acid DB00117 L-Histidine DB00118 S-Adenosylmethionine DB00142 L-Glutamic Acid DB01373 Calcium DB01593 Zinc DB01971 trans-urocanic acid DB03107 Beta-Alanine Q96KN2 A5YM72 O60678 P19113 P50135 P21397 P30838 P05091 P42357 Q96N76 Q96NU7 O95954 P49590 P12081 P19801 SMP00191 Histidinemia DB00116 Tetrahydrofolic acid DB00117 L-Histidine DB00118 S-Adenosylmethionine DB00142 L-Glutamic Acid DB01373 Calcium DB01593 Zinc DB01971 trans-urocanic acid DB03107 Beta-Alanine Q96KN2 A5YM72 O60678 P19113 P50135 P21397 P30838 P05091 P42357 Q96N76 Q96NU7 O95954 P49590 P12081 P19801 BE0001420 Urocanate hydratase Pseudomonas putida (strain KT2440) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Urocanate hydratase Amino acid transport and metabolism 3-(5-oxo-4,5-dihydro-3H-imidazol-4- yl)propanoate = urocanate + H(2)O hutU Cytoplasm None 5.76 60718.0 Pseudomonas putida (strain KT2440) GenBank Gene Database AE015451 GenBank Protein Database 24986811 UniProtKB Q88CZ6 UniProt Accession HUTU_PSEPK EC 4.2.1.49 Imidazolonepropionate hydrolase Urocanase >Urocanate hydratase MTDNNKYRDVEIRAPRGNKLTAKSWLTEAPLRMLMNNLDPQVAENPKELVVYGGIGRAAR NWACYDKIVETLTRLEDDETLLVQSGKPVGVFKTHSNAPRVLIANSNLVPHWANWEHFNE LDAKGLAMYGQMTAGSWIYIGSQGIVQGTYETFVEAGRQHYGGSLKGKWVLTAGLGGMGG AQPLAATLAGACSLNIECQQSRIDFRLETRYVDEQATDLDDALARIAKYTAEGKAISIAL HGNAAEILPELVKRGVRPDMVTDQTSAHDPLNGYLPAGWTWEQYRDRAQTEPAAVVKAAK QSMAVHVQAMLDFQKQGIPTFDYGNNIRQMAKEEGVANAFDFPGFVPAYIRPLFCRGVGP FRWAALSGEAEDIYKTDAKVKELIPDDAHLHRWLDMARERISFQGLPARICWVGLGLRAK LGLAFNEMVRSGELSAPVVIGRDHLDSGSVSSPNRETEAMRDGSDAVSDWPLLNALLNTA GGATWVSLHHGGGVGMGFSQHSGMVIVCDGTDEAAERIARVLTNDPGTGVMRHADAGYDI AIDCAKEQGLDLPMITG >1674 bp TCAGCCGGTGATCATCGGCAGGTCCAGGCCCTGCTCCTTGGCGCAGTCGATGGCGATGTC ATAACCGGCATCGGCGTGACGCATGACGCCAGTCCCTGGGTCGTTGGTCAGTACCCGGGC GATGCGCTCGGCGGCCTCATCGGTACCGTCGCAGACGATGACCATGCCCGAGTGCTGCGA GAAGCCCATGCCCACGCCACCGCCATGGTGCAGCGATACCCAGGTGGCGCCGCCTGCGGT GTTCAGCAGGGCGTTGAGCAGCGGCCAGTCGGAAACAGCGTCCGAACCATCACGCATGGC CTCGGTTTCGCGGTTCGGGCTGGATACCGAGCCGGAGTCGAGGTGGTCACGGCCGATCAC CACCGGTGCCGACAGCTCGCCGCTGCGGACCATTTCGTTGAAAGCCAGGCCCAGCTTGGC GCGAAGGCCCAGCCCCACCCAGCAGATACGTGCCGGCAGGCCCTGGAAGCTGATGCGCTC GCGGGCCATGTCCAGCCAGCGGTGCAGGTGGGCGTCGTCGGGGATCAGTTCCTTGACCTT GGCGTCGGTCTTGTAGATGTCCTCGGCTTCACCGGACAGCGCCGCCCAGCGGAACGGGCC GACGCCGCGGCAGAACAGTGGGCGGATGTAGGCCGGGACGAAGCCTGGGAAGTCGAAGGC ATTGGCCACGCCCTCCTCCTTGGCCATCTGGCGGATGTTGTTGCCGTAATCGAAGGTCGG GATGCCCTGCTTCTGGAAGTCCAGCATGGCCTGCACGTGCACGGCCATCGACTGCTTGGC GGCCTTGACCACTGCAGCCGGTTCGGTCTGCGCACGATCGCGGTACTGTTCCCAGGTCCA GCCGGCTGGCAGGTAGCCGTTCAGTGGGTCGTGGGCGCTGGTCTGGTCGGTGACCATGTC CGGGCGGACGCCACGTTTGACCAGCTCTGGGAGGATTTCGGCGGCGTTGCCGTGCAGGGC GATGGAGATGGCCTTGCCTTCGGCGGTGTACTTGGCGATGCGTGCGAGGGCGTCGTCGAG GTCAGTGGCCTGCTCGTCGACGTAGCGGGTTTCCAGGCGGAAGTCGATACGGCTCTGCTG GCATTCGATGTTCAGCGAGCAAGCCCCAGCCAGGGTCGCGGCCAGTGGCTGGGCGCCGCC CATGCCGCCCAGGCCAGCGGTGAGTACCCACTTGCCTTTCAGGCTGCCGCCGTAGTGCTG GCGACCGGCTTCGACGAAGGTTTCATAGGTGCCCTGGACGATGCCCTGGCTGCCGATGTA GATCCAGCTGCCGGCGGTCATCTGGCCATACATCGCCAGGCCCTTGGCGTCCAGTTCGTT GAAGTGTTCCCAGTTGGCCCAGTGTGGCACCAGGTTGGAGTTGGCAATCAGCACGCGCGG TGCGTTGCTGTGGGTCTTGAACACACCGACCGGCTTGCCCGACTGCACCAGCAGGGTTTC GTCGTCTTCCAGGCGGGTCAGGGTTTCGACGATCTTGTCGTAGCAGGCCCAGTTGCGCGC GGCGCGGCCGATACCGCCGTATACCACCAGCTCTTTCGGGTTTTCCGCGACCTGTGGATC GAGGTTGTTCATCAGCATGCGCAGTGGCGCTTCGGTCAGCCAGCTTTTGGCGGTCAGCTT GTTGCCACGTGGGGCACGGATTTCAACGTCACGGTATTTGTTGTTGTCGGTCAC PF01175 Urocanase function carbon-oxygen lyase activity function hydro-lyase activity function catalytic activity function urocanate hydratase activity function lyase activity process amino acid and derivative metabolism process histidine family amino acid metabolism process histidine metabolism process physiological process process histidine catabolism process metabolism process cellular metabolism process amino acid metabolism "
drug:transdermal testosterone gel	"Transdermal Testosterone Gel Improves Sexual Function, Mood, Muscle Strength, and Body Composition Parameters in Hypogonadal Men."
drug:triacetyl uridine	"Triacetyl uridine is a novel approach for treating neurodegenerative diseases associated with impaired mitochondrial function. Triacetyluridine delivers exogenous pyrimidines to the brain, which may help to compensate for bioenergetic defects. "
drug:tributylstannanyl	" experimental This compound belongs to the polyamines. These are compounds containing more than one amine group. Polyamines Organic Compounds Organonitrogen Compounds Amines Polyamines Organotin Compounds organotin organometallic compound organic post-transition metal moeity logP 6.17 ALOGPS logS -3.5 ALOGPS Water Solubility 8.82e-02 g/l ALOGPS logP 3.53 ChemAxon IUPAC Name tributyl-$l^{3}-stannyl ChemAxon Traditional IUPAC Name tributyltin ChemAxon Molecular Weight 290.05 ChemAxon Monoisotopic Weight 291.113472435 ChemAxon SMILES CCCC[Sn](CCCC)CCCC ChemAxon Molecular Formula C12H27Sn ChemAxon InChI InChI=1S/3C4H9.Sn/c3*1-3-4-2;/h3*1,3-4H2,2H3; ChemAxon InChIKey InChIKey=PIILXFBHQILWPS-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 0 ChemAxon Refractivity 58.42 ChemAxon Polarizability 27.18 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 0 ChemAxon H Bond Donor Count 0 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 3032732 PubChem Substance 99445072 ChemSpider 5734 PDB TBY BE0003740 Nuclear receptor coactivator 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Nuclear receptor coactivator 2 Involved in nuclear hormone receptor binding Transcriptional coactivator for steroid receptors and nuclear receptors. Coactivator of the steroid binding domain (AF- 2) but not of the modulating N-terminal domain (AF-1). Required with NCOA1 to control energy balance between white and brown adipose tissues NCOA2 8q13.3 Nucleus None 6.62 159155.6 Human HUGO Gene Nomenclature Committee (HGNC) GNC:7669 GeneCards NCOA2 GenBank Gene Database X97674 GenBank Protein Database 1877215 UniProtKB Q15596 UniProt Accession NCOA2_HUMAN hTIF2 NCoA-2 Transcriptional intermediary factor 2 >Nuclear receptor coactivator 2 MSGMGENTSDPSRAETRKRKECPDQLGPSPKRNTEKRNREQENKYIEELAELIFANFNDI DNFNFKPDKCAILKETVKQIRQIKEQEKAAAANIDEVQKSDVSSTGQGVIDKDALGPMML EALDGFFFVVNLEGNVVFVSENVTQYLRYNQEELMNKSVYSILHVGDHTEFVKNLLPKSI VNGGSWSGEPPRRNSHTFNCRMLVKPLPDSEEEGHDNQEAHQKYETMQCFAVSQPKSIKE EGEDLQSCLICVARRVPMKERPVLPSSESFTTRQDLQGKITSLDTSTMRAAMKPGWEDLV RRCIQKFHAQHEGESVSYAKRHHHEVLRQGLAFSQIYRFSLSDGTLVAAQTKSKLIRSQT TNEPQLVISLHMLHREQNVCVMNPDLTGQTMGKPLNPISSNSPAHQALCSGNPGQDMTLS SNINFPINGPKEQMGMPMGRFGGSGGMNHVSGMQATTPQGSNYALKMNSPSQSSPGMNPG QPTSMLSPRHRMSPGVAGSPRIPPSQFSPAGSLHSPVGVCSSTGNSHSYTNSSLNALQAL SEGHGVSLGSSLASPDLKMGNLQNSPVNMNPPPLSKMGSLDSKDCFGLYGEPSEGTTGQA ESSCHPGEQKETNDPNLPPAVSSERADGQSRLHDSKGQTKLLQLLTTKSDQMEPSPLASS LSDTNKDSTGSLPGSGSTHGTSLKEKHKILHRLLQDSSSPVDLAKLTAEATGKDLSQESS STAPGSEVTIKQEPVSPKKKENALLRYLLDKDDTKDIGLPEITPKLERLDSKTDPASNTK LIAMKTEKEEMSFEPGDQPGSELDNLEEILDDLQNSQLPQLFPDTRPGAPAGSVDKQAII NDLMQLTAENSPVTPVGAQKTALRISQSTFNNPRPGQLGRLLPNQNLPLDITLQSPTGAG PFPPIRNSSPYSVIPQPGMMGNQGMIGNQGNLGNSSTGMIGNSASRPTMPSGEWAPQSSA VRVTCAATTSAMNRPVQGGMIRNPAASIPMRPSSQPGQRQTLQSQVMNIGPSELEMNMGG PQYSQQQAPPNQTAPWPESILPIDQASFASQNRQPFGSSPDDLLCPHPAAESPSDEGALL DQLYLALRNFDGLEEIDRALGIPELVSQSQAVDPEQFSSQDSNIMLEQKAPVFPQQYASQ AQMAQGSYSPMQDPNFHTMGQRPSYATLRMQPRPGLRPTGLVQNQPNQLRLQLQHRLQAQ QNRQPLMNQISNVSNVNLTLRPGVPTQAPINAQMLAQRQREILNQHLRQRQMHQQQQVQQ RTLMMRGQGLNMTPSMVAPSGMPATMSNPRIPQANAQQFPFPPNYGISQQPDPGFTGATT PQSPLMSPRMAHTQSPMMQQSQANPAYQAPSDINGWAQGNMGGNSMFSQQSPPHFGQQAN TSMYSNNMNINVSMATNTGGMSSMNQMTGQISMTSVTSVPTSGLSSMGPEQVNDPALRGG NLFPNQLPGMDMIKQEGDTTRKYC >4395 bp ATGAGTGGGATGGGAGAAAATACCTCTGACCCCTCCAGGGCAGAGACAAGAAAGCGCAAG GAATGTCCTGACCAACTTGGACCCAGCCCCAAAAGGAACACTGAAAAACGTAATCGTGAA CAGGAAAATAAATATATAGAAGAACTTGCAGAGTTGATTTTTGCAAATTTTAATGATATA GACAACTTTAACTTCAAACCTGACAAATGTGCAATCTTAAAAGAAACTGTGAAGCAAATT CGTCAGATCAAAGAACAAGAGAAAGCAGCAGCTGCCAACATAGATGAAGTGCAGAAGTCA GATGTATCCTCTACAGGGCAGGGTGTCATCGACAAGGATGCGCTGGGGCCTATGATGCTT GAGGCCCTTGATGGGTTCTTCTTTGTAGTGAACCTGGAAGGCAACGTTGTGTTTGTGTCA GAGAATGTGACACAGTATCTAAGGTATAACCAAGAAGAGCTGATGAACAAAAGTGTATAT AGCATCTTGCATGTTGGGGACCACACGGAATTTGTCAAAAACCTGCTGCCAAAGTCTATA GTAAATGGGGGATCTTGGTCTGGCGAACCTCCGAGGCGGAACAGCCATACCTTCAATTGT CGGATGCTGGTAAAACCTTTACCTGATTCAGAAGAGGAGGGTCATGATAACCAGGAAGCT CATCAGAAATATGAAACTATGCAGTGCTTCGCTGTCTCTCAACCAAAGTCCATCAAAGAA GAAGGAGAAGATTTGCAGTCCTGCTTGATTTGCGTGGCAAGAAGAGTTCCCATGAAGGAA AGACCAGTTCTTCCCTCATCAGAAAGTTTTACTACTCGCCAGGATCTCCAAGGCAAGATC ACGTCTCTGGATACCAGCACCATGAGAGCAGCCATGAAACCAGGCTGGGAGGACCTGGTA AGAAGGTGTATTCAGAAGTTCCATGCGCAGCATGAAGGAGAATCTGTGTCCTATGCTAAG AGGCATCATCATGAAGTACTGAGACAAGGATTGGCATTCAGTCAAATCTATCGTTTTTCC TTGTCTGATGGCACTCTTGTTGCTGCACAAACGAAGAGCAAACTCATCCGTTCTCAGACT ACTAATGAACCTCAACTTGTAATATCTTTACATATGCTTCACAGAGAGCAGAATGTGTGT GTGATGAATCCGGATCTGACTGGACAAACGATGGGGAAGCCACTGAATCCAATTAGCTCT AACAGCCCTGCCCATCAGGCCCTGTGCAGTGGGAACCCAGGTCAGGACATGACCCTCAGT AGCAATATAAATTTTCCCATAAATGGCCCAAAGGAACAAATGGGCATGCCCATGGGCAGG TTTGGTGGTTCTGGGGGAATGAACCATGTGTCAGGCATGCAAGCAACCACTCCTCAGGGT AGTAACTATGCACTCAAAATGAACAGCCCCTCACAAAGCAGCCCTGGCATGAATCCAGGA CAGCCCACCTCCATGCTTTCACCAAGGCATCGCATGAGCCCTGGAGTGGCTGGCAGCCCT CGAATCCCACCCAGTCAGTTTTCCCCTGCAGGAAGCTTGCATTCCCCTGTGGGAGTTTGC AGCAGCACAGGAAATAGCCATAGTTATACCAACAGCTCCCTCAATGCACTTCAGGCCCTC AGCGAGGGGCACGGGGTCTCATTAGGGTCATCGTTGGCTTCACCAGACCTAAAAATGGGC AATTTGCAAAACTCCCCAGTTAATATGAATCCTCCCCCACTCAGCAAGATGGGAAGCTTG GACTCAAAAGACTGTTTTGGACTATATGGGGAGCCCTCTGAAGGTACAACTGGACAAGCA GAGAGCAGCTGCCATCCTGGAGAGCAAAAGGAAACAAATGACCCCAACCTGCCCCCGGCC GTGAGCAGTGAGAGAGCTGACGGGCAGAGCAGACTGCATGACAGCAAAGGGCAGACCAAA CTCCTGCAGCTGCTGACCACCAAATCTGATCAGATGGAGCCCTCGCCCTTAGCCAGCTCT TTGTCGGATACAAACAAAGACTCCACAGGTAGCTTGCCTGGTTCTGGGTCTACACATGGA ACCTCGCTCAAGGAGAAGCATAAAATTTTGCACAGACTCTTGCAGGACAGCAGTTCCCCT GTGGACTTGGCCAAGTTAACAGCAGAAGCCACAGGCAAAGACCTGAGCCAGGAGTCCAGC AGCACAGCTCCTGGATCAGAAGTGACTATTAAACAAGAGCCGGTGAGCCCCAAGAAGAAA GAGAATGCACTACTTCGCTATTTGCTAGATAAAGATGATACTAAAGATATTGGTTTACCA GAAATAACCCCCAAACTTGAGAGACTGGACAGTAAGACAGATCCTGCCAGTAACACAAAA TTAATAGCAATGAAAACTGAGAAGGAGGAGATGAGCTTTGAGCCTGGTGACCAGCCTGGC AGTGAGCTGGACAACTTGGAGGAGATTTTGGATGATTTGCAGAATAGTCAATTACCACAG CTTTTCCCAGACACGAGGCCAGGCGCCCCTGCTGGATCAGTTGACAAGCAAGCCATCATC AATGACCTCATGCAACTCACAGCTGAAAACAGCCCTGTCACACCTGTTGGAGCCCAGAAA ACAGCACTGCGAATTTCACAGAGCACTTTTAATAACCCACGACCAGGGCAACTGGGCAGG TTATTGCCAAACCAGAATTTACCACTTGACATCACATTGCAAAGCCCAACTGGTGCTGGA CCTTTCCCACCAATCAGAAACAGTAGTCCCTACTCAGTGATACCTCAGCCAGGAATGATG GGTAATCAAGGGATGATAGGAAACCAAGGAAATTTAGGGAACAGTAGCACAGGAATGATT GGTAACAGTGCTTCTCGGCCTACTATGCCATCTGGAGAATGGGCACCGCAGAGTTCGGCT GTGAGAGTCACCTGTGCTGCTACCACCAGTGCCATGAACCGGCCAGTCCAAGGAGGTATG ATTCGGAACCCAGCAGCCAGCATCCCCATGAGGCCCAGCAGCCAGCCTGGCCAAAGACAG ACGCTTCAGTCTCAGGTCATGAATATAGGGCCATCTGAATTAGAGATGAACATGGGGGGA CCTCAGTATAGCCAACAACAAGCTCCTCCAAATCAGACTGCCCCATGGCCTGAAAGCATC CTGCCTATAGACCAGGCGTCTTTTGCCAGCCAAAACAGGCAGCCATTTGGCAGTTCTCCA GATGACTTGCTATGTCCACATCCTGCAGCTGAGTCTCCGAGTGATGAGGGAGCTCTCCTG GACCAGCTGTATCTGGCCTTGCGGAATTTTGATGGCCTGGAGGAGATTGATAGAGCCTTA GGAATACCCGAACTGGTCAGCCAGAGCCAAGCAGTAGATCCAGAACAGTTCTCAAGTCAG GATTCCAACATCATGCTGGAGCAGAAGGCGCCCGTTTTCCCACAGCAGTATGCATCTCAG GCACAAATGGCCCAGGGTAGCTATTCTCCCATGCAAGATCCAAACTTTCACACCATGGGA CAGCGGCCTAGTTATGCCACACTCCGTATGCAGCCCAGACCGGGCCTCAGGCCCACGGGC CTAGTGCAGAACCAGCCAAATCAACTAAGACTTCAACTTCAGCATCGCCTCCAAGCACAG CAGAATCGCCAGCCACTTATGAATCAAATCAGCAATGTTTCCAATGTGAACTTGACTCTG AGGCCTGGAGTACCAACACAGGCACCTATTAATGCACAGATGCTGGCCCAGAGACAGAGG GAAATCCTGAACCAGCATCTTCGACAGAGACAAATGCATCAGCAACAGCAAGTTCAGCAA CGAACTTTGATGATGAGAGGACAAGGGTTGAATATGACACCAAGCATGGTGGCTCCTAGT GGTATGCCAGCAACTATGAGCAACCCTCGGATTCCCCAGGCAAATGCACAGCAGTTTCCA TTTCCTCCAAACTACGGAATAAGTCAGCAACCTGATCCAGGCTTTACTGGGGCTACGACT CCCCAGAGCCCACTTATGTCACCCCGAATGGCACATACACAGAGTCCCATGATGCAACAG TCTCAGGCCAACCCAGCCTATCAGGCCCCCTCCGACATAAATGGATGGGCGCAGGGGAAC ATGGGCGGAAACAGCATGTTTTCCCAGCAGTCCCCACCACACTTTGGGCAGCAAGCAAAC ACCAGCATGTACAGTAACAACATGAACATCAATGTGTCCATGGCGACCAACACAGGTGGC ATGAGCAGCATGAACCAGATGACAGGACAGATCAGCATGACCTCAGTGACCTCCGTGCCT ACGTCAGGGCTGTCCTCCATGGGTCCCGAGCAGGTTAATGATCCTGCTCTGAGGGGAGGC AACCTGTTCCCAAACCAGCTGCCTGGAATGGATATGATTAAGCAGGAGGGAGACACAACA CGGAAATATTGCTGA PF00989 PAS PF07469 DUF1518 PF08815 Nuc_rec_co-act PF08832 SRC-1 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function protein binding function signal transducer activity function transcription factor binding function transcription regulator activity function transcription cofactor activity function transcription coactivator activity function binding process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process cellular process process cell communication process signal transduction process regulation of biological process process regulation of physiological process process regulation of metabolism BE0000412 Retinoic acid receptor RXR-alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Retinoic acid receptor RXR-alpha Involved in transcription factor activity Nuclear hormone receptor. Involved in the retinoic acid response pathway. Binds 9-cis retinoic acid (9C-RA). ARF6 acts as a key regulator of the tissue-specific adipocyte P2 (aP2) enhancer RXRA 9q34.3 Nucleus None 7.86 50812.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:10477 GenAtlas RXRA GeneCards RXRA GenBank Gene Database X52773 GenBank Protein Database 35885 IUPHAR 610 Guide to Pharmacology 108 UniProtKB P19793 UniProt Accession RXRA_HUMAN Retinoid X receptor alpha >Retinoic acid receptor RXR-alpha MDTKHFLPLDFSTQVNSSLTSPTGRGSMAAPSLHPSLGPGIGSPGQLHSPISTLSSPING MGPPFSVISSPMGPHSMSVPTTPTLGFSTGSPQLSSPMNPVSSSEDIKPPLGLNGVLKVP AHPSGNMASFTKHICAICGDRSSGKHYGVYSCEGCKGFFKRTVRKDLTYTCRDNKDCLID KRQRNRCQYCRYQKCLAMGMKREAVQEERQRGKDRNENEVESTSSANEDMPVERILEAEL AVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVIL LRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDM QMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLL RLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT >1389 bp ATGGACACCAAACATTTCCTGCCGCTCGATTTCTCCACCCAGGTGAACTCCTCCCTCACC TCCCCGACGGGGCGAGGCTCCATGGCTGCCCCCTCGCTGCACCCGTCCCTGGGGCCTGGC ATCGGCTCCCCGGGACAGCTGCATTCTCCCATCAGCACCCTGAGCTCCCCCATCAACGGC ATGGGCCCGCCTTTCTCGGTCATCAGCTCCCCCATGGGCCCCCACTCCATGTCGGTGCCC ACCACACCCACCCTGGGCTTCAGCACTGGCAGCCCCCAGCTCAGCTCACCTATGAACCCC GTCAGCAGCAGCGAGGACATCAAGCCCCCCCTGGGCCTCAATGGCGTCCTCAAGGTCCCC GCCCACCCCTCAGGAAACATGGCTTCCTTCACCAAGCACATCTGCGCCATCTGCGGGGAC CGCTCCTCAGGCAAGCACTATGGAGTGTACAGCTGCGAGGGGTGCAAGGGCTTCTTCAAG CGGACGGTGCGCAAGGACCTGACCTACACCTGCCGCGACAACAAGGACTGCCTGATTGAC AAGCGGCAGCGGAACCGGTGCCAGTACTGCCGCTACCAGAAGTGCCTGGCCATGGGCATG AAGCGGGAAGCCGTGCAGGAGGAGCGGCAGCGTGGCAAGGACCGGAACGAGAATGAGGTG GAGTCGACCAGCAGCGCCAACGAGGACATGCCGGTGGAGAGGATCCTGGAGGCTGAGCTG GCCGTGGAGCCCAAGACCGAGACCTACGTGGAGGCAAACATGGGGCTGAACCCCAGCTCG CCGAACGACCCTGTCACCAACATTTGCCAAGCAGCCGACAAACAGCTTTTCACCCTGGTG GAGTGGGCCAAGCGGATCCCACACTTCTCAGAGCTGCCCCTGGACGACCAGGTCATCCTG CTGCGGGCAGGCTGGAATGAGCTGCTCATCGCCTCCTTCTCCCACCGCTCCATCGCCGTG AAGGACGGGATCCTCCTGGCCACCGGGCTGCACGTCCACCGGAACAGCGCCCACAGCGCA GGGGTGGGCGCCATCTTTGACAGGGTGCTGACGGAGCTTGTGTCCAAGATGCGGGACATG CAGATGGACAAGACGGAGCTGGGCTGCCTGCGCGCCATCGTCCTCTTTAACCCTGACTCC AAGGGGCTCTCGAACCCGGCCGAGGTGGAGGCGCTGAGGGAGAAGGTCTATGCGTCCTTG GAGGCCTACTGCAAGCACAAGTACCCAGAGCAGCCGGGAAGGTTCGCTAAGCTCTTGCTC CGCCTGCCGGCTCTGCGCTCCATCGGGCTCAAATGCCTGGAACATCTCTTCTTCTTCAAG CTCATCGGGGACACACCCATTGACACCTTCCTTATGGAGATGCTGGAGGCGCCGCACCAA ATGACTTAG PF00104 Hormone_recep PF00105 zf-C4 component membrane-bound organelle component intracellular membrane-bound organelle component nucleus component organelle function signal transducer activity function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function steroid binding function ligand-dependent nuclear receptor activity function DNA binding function binding process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process "
drug:tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate	" experimental This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Sulfonyls Sulfonic Acids and Derivatives Organic Sulfites Organic Phosphonic Acids and Derivatives Polyamines sulfonyl sulfonic acid derivative organic sulfite phosphonic acid derivative polyamine logP 2.89 ALOGPS logS -2.5 ALOGPS Water Solubility 1.42e+00 g/l ALOGPS logP 5.07 ChemAxon IUPAC Name potassium (1R)-1-[bis(potassiooxy)phosphoryl]-4-(4-phenylphenyl)butane-1-sulfonate ChemAxon Traditional IUPAC Name potassium (1R)-1-(dipotassiooxyphosphoryl)-4-(4-phenylphenyl)butane-1-sulfonate ChemAxon Molecular Weight 484.628 ChemAxon Monoisotopic Weight 483.931641029 ChemAxon SMILES [H][C@@](CCCC1=CC=C(C=C1)C1=CC=CC=C1)(P(=O)(O[K])O[K])S(=O)(=O)O[K] ChemAxon Molecular Formula C16H16K3O6PS ChemAxon InChI InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3/t16-;;;/m1.../s1 ChemAxon InChIKey InChIKey=LBNUOQAEVSXSSE-UFRNLTNDSA-K ChemAxon Polar Surface Area (PSA) 78.9 ChemAxon Refractivity 87.36 ChemAxon Polarizability 41.18 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) -7.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 46937072 PubChem Substance 99443895 PDB B70 BE0003866 Dehydrosqualene synthase Staphylococcus aureus # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Dehydrosqualene synthase Lipid transport and metabolism Catalyzes the head-to-head condensation of two molecules of farnesyl diphosphate (FPP) into the colorless C(30) carotenoid dehydrosqualene (4,4'-diapophytoene). This is the initial step in the biosynthesis of staphyloxanthin, an orange carotenoid present in most staphylococci strains crtM None 6.05 34312.8 Staphylococcus aureus GeneCards crtM GenBank Gene Database AM920687 GenBank Protein Database 161788394 UniProtKB A9JQL9 UniProt Accession CRTM_STAAU 4,4'-diapophytoene synthase DAP synthase Diapophytoene synthase >Dehydrosqualene synthase MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDVYGDIQFL NQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMF ETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENE RIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPI IELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKYHRI PF00494 SQS_PSY function transferase activity function catalytic activity process metabolism process biosynthesis process physiological process "
drug:undecan-2-one	" experimental This compound belongs to the ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H). Ketones Organic Compounds Organooxygen Compounds Carbonyl Compounds Ketones Polyamines Enolates enolate polyamine logP 4.25 ALOGPS logS -4.2 ALOGPS Water Solubility 1.18e-02 g/l ALOGPS logP 3.92 ChemAxon IUPAC Name undecan-2-one ChemAxon Traditional IUPAC Name undecanone ChemAxon Molecular Weight 170.2918 ChemAxon Monoisotopic Weight 170.167065326 ChemAxon SMILES CCCCCCCCCC(C)=O ChemAxon Molecular Formula C11H22O ChemAxon InChI InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3 ChemAxon InChIKey InChIKey=KYWIYKKSMDLRDC-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 17.07 ChemAxon Refractivity 53.03 ChemAxon Polarizability 22.66 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 1 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest acidic) 19.64 ChemAxon pKa (strongest basic) -7.3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 17700 ChemSpider 7871 PDB UOC BE0004376 Acyl-coenzyme A thioesterase 13 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Acyl-coenzyme A thioesterase 13 Secondary metabolites biosynthesis, transport and catabolism Acyl-CoA thioesterases are a group of enzymes that catalyze the hydrolysis of acyl-CoAs to the free fatty acid and coenzyme A (CoASH), providing the potential to regulate intracellular levels of acyl-CoAs, free fatty acids and CoASH. Has acyl-CoA thioesterase activity towards medium (C12) and long-chain (C18) fatty acyl-CoA substrates. Can also hydrolyze 3- hydroxyphenylacetyl-CoA and 3,4-dihydrohyphenylacetyl-CoA (in vitro) ACOT13 6p22.3 Cytoplasm (By similarity). Mitochondrion (By similarity) None 9.74 14960.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:20999 GeneCards ACOT13 GenBank Gene Database AF155649 GenBank Protein Database 7677052 UniProtKB Q9NPJ3 UniProt Accession ACO13_HUMAN Acyl-CoA thioesterase 13 Thioesterase superfamily member 2 >Acyl-coenzyme A thioesterase 13 MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLT ATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDL TNKATGKLIAQGRHTKHLGN >423 bp ATGACCAGCATGACTCAGTCTCTGCGGGAGGTGATAAAGGCCATGACCAAGGCTCGCAAT TTTGAGAGAGTTTTGGGAAAGATTACTCTTGTCTCTGCTGCTCCTGGGAAAGTGATTTGT GAAATGAAAGTAGAAGAAGAGCATACCAATGCAATAGGCACTCTCCACGGCGGTTTGACA GCCACGTTAGTAGATAACATATCAACAATGGCTCTGCTATGCACGGAAAGGGGAGCACCC GGAGTCAGTGTCGATATGAACATAACGTACATGTCACCTGCAAAATTAGGAGAAGATATA GTGATTACAGCACATGTTCTGAAGCAAGGAAAAACACTTGCATTTACCTCTGTGGATCTG ACCAACAAGGCCACAGGAAAATTAATAGCACAAGGAAGACACACAAAACACCTGGGAAAC TGA PF03061 4HBT function catalytic activity "
drug:vapitadine dihydrochloride	"Vapitadine dihydrochloride is an antihistamine that Barrier Therapeutics is developing as a treatment for allergic reactions of the skin, such as those associated with hives and for the itch associated with atopic dermatitis. An advantage of vapitadine dihydrochloride over other antihistamines may be the absence of the sedation, even at high doses."
drug:{(1s)-1-Benzyl-4-[3-Carbamoyl-1-(1-Carbamoyl-2-Phenyl-Ethylcarbamoyl)-(S)-Propylcarbamoyl]-2-Oxo-5-Phenyl-Pentyl}-Carbamic Acid Tert-Butyl Ester	" experimental This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Peptides Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues N-acyl-alpha Amino Acids and Derivatives Alpha Amino Acid Amides Amphetamines and Derivatives Phenylpropylamines Ketones Secondary Carboxylic Acid Amides Primary Carboxylic Acid Amides Carbamic Acids and Derivatives Carboxylic Acids Enolates Ethers Polyamines n-acyl-alpha amino acid or derivative alpha-amino acid amide alpha-amino acid or derivative amphetamine or derivative phenylpropylamine benzene secondary carboxylic acid amide primary carboxylic acid amide ketone carbamic acid derivative carboxamide group polyamine ether carboxylic acid enolate carbonyl group amine organonitrogen compound logP 2.76 ALOGPS logS -5.7 ALOGPS Water Solubility 1.38e-03 g/l ALOGPS logP 3.46 ChemAxon IUPAC Name tert-butyl N-[(2S,5R)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate ChemAxon Traditional IUPAC Name tert-butyl N-[(2S,5R)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1R)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate ChemAxon Molecular Weight 685.8091 ChemAxon Monoisotopic Weight 685.347548883 ChemAxon SMILES CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC1=CC=CC=C1)C(N)=O ChemAxon Molecular Formula C38H47N5O7 ChemAxon InChI InChI=1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29+,30+,31-/m1/s1 ChemAxon InChIKey InChIKey=DDOOHEYBNHOFCV-QNRWOPMTSA-N ChemAxon Polar Surface Area (PSA) 199.78 ChemAxon Refractivity 187.35 ChemAxon Polarizability 72.24 ChemAxon Rotatable Bond Count 20 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 12.13 ChemAxon pKa (strongest basic) -0.63 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936955 PubChem Substance 46507702 PDB Q50 BE0001342 Gag-Pol polyprotein HIV-1 # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Gag-Pol polyprotein Involved in RNA binding Integrase performs the integration of the newly synthesized dsDNA copy of the viral genome into the host chromosome. The integrated DNA is called provirus gag-pol Nucleus. Cytoplasm (By similarity). Note=Following virus entry, the nuclear localization signal (NLS None 9.03 161901.0 HIV-1 GenBank Gene Database M22639 GenBank Protein Database 329380 UniProtKB P12499 UniProt Accession POL_HV1Z2 Pr160Gag-Pol >Gag-Pol polyprotein MGARASVLSGGKLDAWEKIRLRPGGKKKYRLKHLVWASRELERFALNPGLLETSDGCKQI IGQLQPAIRTGSEELRSLFNTVATLYCVHERIEVKDTKEALEKMEEEQNKSKNKKAQQAA ADAGNNSQVSQNYPIVQNLQGQMVHQAISPRTLNAWVKVIEEKAFSPEVIPMFSALSEGA TPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGT TSTLQEQIAWMTSNPPIPVGEIYKRWIILGLNKIVRMYSPVSILDIRQGPKEPFRDYVDR FYKTLRAEQASQEVKGWMTETLLVQNANPDCKTILKALGPQATLEEMMTACQGVGGPSHK ARVLAEAMSQATNSAAAVMMQRGNFKGPRKTIKCFNCGKEGHIAKNCRAPRRKGCWKCGK EGHQLKDCTERQANFLREDLAFPQGKAGELSSEQTRANSPTSRELRVWGRDNPLSETGAE RQGTVSFNCPQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIG GFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPIETVPVKL KPGMDGPKVKQWPLTEEKIKALTEICTEMEKEGKISRVGPENPYNTPIFAIKKKDSTKWR KLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDKDFRKYTAFTI PSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPEIVIYQYMDDLYVGSD LEIGQHRTKIEELREHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQSIKLPEKESW TVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKE PVHGVYYDPSKDLIAEIQKQGHGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLAEVV QKISTESIVIWGKTPKFRLPIQKETWETWWVEYWQATWIPEWEFVNTPPLVKLWYQLEKE PIIGAETFYVDGAANRETKLGKAGYVTDRGRQKVVPFTDTTNQKTELQAINLALQDSGLE VNIVTDSQYALGIIQAQPDKSESELVSQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV SQGIRKVLFLDGIDKAQEEHEKYHNNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHG QVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFILKLAGRWPVKI VHTDNGSNFTSAAVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHL KTAVQMAVFIHNFKRKGGIGGYSAGERIIDIIATDIQTKELQKQITKIQNFRVYYRDSRD PIWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKVKIIRDYGKQMAGDDCVASRQDED >3009 bp TTTTTTAGGGAAGATTTGGCCTTCCCACAAGGGAAGGCCGGGGAACTTTCTTCAGAGCAG ACCAGAGCCAACAGCCCCACCAGCAGAGAGCTTCGGGTTTGGGGAAGAGATAACCCCCTC TCAGAAACAGGAGCAGAAAGACAAGGAACTGTATCCTTCAACTGCCCTCAAATCACTCTT TGGCAACGACCCCTTGTTACAATAAAAATAGGGGGACAGCTAAAGGAAGCTCTATTAGAT ACAGGAGCAGATGATACAGTATTAGAAGAAATGAATTTGCCAGGAAAATGGAAACCAAAA ATGATAGGGGGAATTGGAGGTTTTATCAAAGTAAGACAGTATGATCAAATACTCATAGAA ATCTGTGGGCATAAAGCTATAGGTACAGTATTAGTAGGACCTACACCTGTCAACATAATT GGAAGAAATTTGTTGACCCAGATTGGCTGCACTTTAAATTTTCCAATTAGTCCTATTGAA ACTGTACCAGTAAAATTAAAGCCAGGAATGGATGGCCCAAAAGTTAAACAATGGCCATTG ACAGAAGAAAAAATAAAAGCATTAACAGAAATTTGTACAGAAATGGAAAAGGAAGGAAAA ATTTCAAGAGTTGGGCCTGAAAATCCATACAATACTCCCATATTTGCCATAAAGAAAAAA GACAGTACCAAGTGGAGAAAATTAGTAGATTTCAGGGAACTTAATAAGAGAACTCAAGAT TTCTGGGAAGTTCAATTAGGAATACCGCATCCGGCAGGGCTAAAAAAGAAAAAATCAGTA ACAGTACTGGATGTGGGTGATGCATATTTTTCAGTTCCCTTAGATAAAGACTTTAGGAAA TATACTGCATTTACCATACCTAGTATAAATAATGAGACACCAGGGATTAGATATCAGTAC AATGTGCTTCCACAGGGATGGAAAGGATCACCGGCAATATTCCAAAGTAGCATGACAAAA ATCTTAGAGCCCTTTAGAAAACAAAATCCAGAAATAGTTATCTATCAATACATGGATGAT TTGTATGTAGGATCTGACTTAGAAATAGGGCAGCATAGAACAAAAATAGAGGAATTAAGA GAACATCTATTAAGGTGGGGATTTACCACACCAGATAAAAAACATCAGAAAGAACCCCCA TTTCTTTGGATGGGGTATGAACTCCATCCTGATAAATGGACAGTACAGTCTATAAAATTG CCAGAAAAGGAGAGCTGGACTGTCAATGATATACAGAAGTTAGTGGGGAAATTAAACTGG GCAAGCCAGATTTATCCAGGAATTAAAGTAAGGCAATTGTGTAAACTCCTTAGGGGAACC AAAGCACTAACAGAAGTAATACCACTAACAGAAGAAGCAGAATTAGAACTGGCAGAAAAC AGGGAAATTCTAAAAGAACCAGTACATGGAGTGTATTATGACCCATCAAAAGACTTAATA GCAGAAATACAGAAACAAGGGCACGGCCAATGGACATACCAAATTTATCAAGAACCATTT AAAAATCTGAAAACAGGAAAGTATGCAAGAATGAGGGGTGCCCACACTAATGATGTAAAA CAATTAGCAGAGGTAGTGCAAAAAATATCCACAGAAAGCATAGTGATATGGGGAAAGACT CCTAAATTTAGATTACCCATACAAAAGGAAACATGGGAAACATGGTGGGTAGAGTATTGG CAAGCCACTTGGATTCCTGAGTGGGAATTTGTCAATACCCCTCCTTTAGTAAAATTATGG TACCAGTTAGAGAAGGAACCCATAATAGGAGCAGAAACTTTCTATGTAGATGGGGCAGCT AATAGAGAGACTAAATTAGGAAAGGCAGGATATGTTACTGACAGAGGAAGACAGAAAGTT GTCCCTTTTACTGATACAACAAATCAGAAGACTGAGTTACAAGCAATTAATTTAGCTTTG CAGGATTCGGGATTAGAAGTAAACATAGTAACAGATTCACAATATGCATTAGGAATCATT CAAGCACAACCAGATAAGAGTGAATCAGAGTTAGTCAGTCAAATAATAGAGCAGTTAATA AAAAAGGAAAAGGTTTACCTGGCATGGGTACCAGCACATAAAGGAATTGGAGGAAATGAA CAAGTAGATAAATTAGTCAGTCAGGGAATCAGGAAAGTACTATTTTTGGATGGAATAGAT AAAGCTCAAGAAGAACATGAGAAATATCACAACAATTGGAGAGCAATGGCTAGTGATTTT AACCTACCACCTGTGGTAGCAAAAGAAATAGTAGCTAGCTGTGATAAATGTCAGCTAAAA GGAGAAGCCATGCATGGACAAGTAGACTGTAGTCCAGGAATATGGCAATTAGATTGTACA CATTTAGAAGGAAAAGTTATCCTGGTAGCAGTTCATGTAGCCAGTGGCTATATAGAAGCA GAAGTTATTCCAGCAGAAACAGGGCAGGAAACAGCATATTTTATTTTAAAATTAGCAGGA AGATGGCCAGTAAAAATAGTACATACAGACAATGGCAGCAATTTCACCAGTGCTGCAGTT AAGGCTGCCTGTTGGTGGGCAGGTATTAAACAGGAATTTGGAATTCCCTACAATCCCCAA AGTCAAGGAGTAGTAGAATCTATGAATAAAGAATTGAAGAAAATTATAGGACAGGTAAGA GATCAAGCTGAGCATCTTAAGACAGCTGTACAAATGGCAGTATTCATCCACAATTTTAAA AGAAAAGGGGGGATTGGGGGATACAGTGCAGGGGAGAGAATAATAGACATAATAGCAACA GACATACAAACTAAAGAATTACAAAAACAAATCACAAAAATTCAAAATTTTCGGGTTTAT TACAGGGACAGCAGAGATCCAATTTGGAAAGGACCAGCAAAGCTCCTCTGGAAAGGTGAA GGGGCAGTAGTAATACAAGACAATAGTGACATAAAGGTAGTACCAAGAAGAAAAGTAAAG ATTATCAGGGATTATGGAAAACAGATGGCAGGTGATGATTGTGTGGCAAGTAGACAGGAT GAGGATTAG PF00078 RVT_1 PF00540 Gag_p17 PF00607 Gag_p24 PF00552 Integrase PF02022 Integrase_Zn PF00075 RnaseH PF00665 rve PF00077 RVP PF06815 RVT_connect PF06817 RVT_thumb PF00098 zf-CCHC function endoribonuclease activity, producing 5'-phosphomonoesters function catalytic activity function nucleic acid binding function ribonuclease H activity function RNA binding function structural molecule activity function nucleotidyltransferase activity function integrase activity function hydrolase activity function aspartic-type endopeptidase activity function ion binding function cation binding function peptidase activity function nuclease activity function transition metal ion binding function endopeptidase activity function RNA-directed DNA polymerase activity function transferase activity function binding function endonuclease activity function zinc ion binding function hydrolase activity, acting on ester bonds function endoribonuclease activity function transferase activity, transferring phosphorus-containing groups function DNA binding process DNA replication process metabolism process DNA metabolism process RNA-dependent DNA replication process cellular metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process DNA recombination process macromolecule metabolism process DNA integration process protein metabolism process cellular protein metabolism process viral life cycle process proteolysis process physiological process "
drug:{(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Phenylacetic Acid Derivatives Chlorobenzenes Dicarboxylic Acids and Derivatives Aryl Chlorides Tertiary Carboxylic Acid Amides Pyrrolidines Carbamic Acids and Derivatives Carboxylic Acid Esters Tertiary Amines Carboxylic Acids Polyamines Ethers Enolates Organochlorides phenylacetate chlorobenzene aryl chloride aryl halide benzene dicarboxylic acid derivative tertiary carboxylic acid amide pyrrolidine tertiary amine carboxamide group carbamic acid derivative carboxylic acid ester ether polyamine enolate carboxylic acid organohalogen organochloride amine organonitrogen compound logP 2.74 ALOGPS logS -4.2 ALOGPS Water Solubility 2.90e-02 g/l ALOGPS logP 2.64 ChemAxon IUPAC Name [(2S)-1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)pyrrolidin-2-yl]methyl 2-(3-chlorophenyl)acetate ChemAxon Traditional IUPAC Name [(2S)-1-{2-[(tert-butoxycarbonyl)amino]acetyl}pyrrolidin-2-yl]methyl 2-(3-chlorophenyl)acetate ChemAxon Molecular Weight 410.892 ChemAxon Monoisotopic Weight 410.160849691 ChemAxon SMILES [H][C@@]1(COC(=O)CC2=CC(Cl)=CC=C2)CCCN1C(=O)CNC(=O)OC(C)(C)C ChemAxon Molecular Formula C20H27ClN2O5 ChemAxon InChI InChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(26)22-12-17(24)23-9-5-8-16(23)13-27-18(25)11-14-6-4-7-15(21)10-14/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3,(H,22,26)/t16-/m0/s1 ChemAxon InChIKey InChIKey=ONXGIEJBNQLITK-INIZCTEOSA-N ChemAxon Polar Surface Area (PSA) 84.94 ChemAxon Refractivity 104.67 ChemAxon Polarizability 42.9 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 13.46 ChemAxon pKa (strongest basic) -4.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24754814 PubChem Substance 99444623 PDB M18 BE0000048 Prothrombin Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Prothrombin Involved in blood clotting cascade Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C F2 11p11-q12 Secreted protein; extracellular space None 5.7 70037.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3535 GenAtlas F2 GeneCards F2 GenBank Gene Database M17262 GenBank Protein Database 339641 UniProtKB P00734 UniProt Accession THRB_HUMAN Activated Factor II [IIa] Coagulation factor II EC 3.4.21.5 Prothrombin precursor Thrombin >Prothrombin precursor MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY GFYTHVFRLKKWIQKVIDQFGE >1869 bp ATGGCGCACGTCCGAGGCTTGCAGCTGCCTGGCTGCCTGGCCCTGGCTGCCCTGTGTAGC CTTGTGCACAGCCAGCATGTGTTCCTGGCTCCTCAGCAAGCACGGTCGCTGCTCCAGCGG GTCCGGCGAGCCAACACCTTCTTGGAGGAGGTGCGCAAGGGCAACCTAGAGCGAGAGTGC GTGGAGGAGACGTGCAGCTACGAGGAGGCCTTCGAGGCTCTGGAGTCCTCCACGGCTACG GATGTGTTCTGGGCCAAGTACACAGCTTGTGAGACAGCGAGGACGCCTCGAGATAAGCTT GCTGCATGTCTGGAAGGTAACTGTGCTGAGGGTCTGGGTACGAACTACCGAGGGCATGTG AACATCACCCGGTCAGGCATTGAGTGCCAGCTATGGAGGAGTCGCTACCCACATAAGCCT GAAATCAACTCCACTACCCATCCTGGGGCCGACCTACAGGAGAATTTCTGCCGCAACCCC GACAGCAGCACCACGGGACCCTGGTGCTACACTACAGACCCCACCGTGAGGAGGCAGGAA TGCAGCATCCCTGTCTGTGGCCAGGATCAAGTCACTGTAGCGATGACTCCACGCTCCGAA GGCTCCAGTGTGAATCTGTCACCTCCATTGGAGCAGTGTGTCCCTGATCGGGGGCAGCAG TACCAGGGGCGCCTGGCGGTGACCACACATGGGCTCCCCTGCCTGGCCTGGGCCAGCGCA CAGGCCAAGGCCCTGAGCAAGCACCAGGACTTCAACTCAGCTGTGCAGCTGGTGGAGAAC TTCTGCCGCAACCCAGACGGGGATGAGGAGGGCGTGTGGTGCTATGTGGCCGGGAAGCCT GGCGACTTTGGGTACTGCGACCTCAACTATTGTGAGGAGGCCGTGGAGGAGGAGACAGGA GATGGGCTGGATGAGGACTCAGACAGGGCCATCGAAGGGCGTACCGCCACCAGTGAGTAC CAGACTTTCTTCAATCCGAGGACCTTTGGCTCGGGAGAGGCAGACTGTGGGCTGCGACCT CTGTTCGAGAAGAAGTCGCTGGAGGACAAAACCGAAAGAGAGCTCCTGGAATCCTACATC GACGGGCGCATTGTGGAGGGCTCGGATGCAGAGATCGGCATGTCACCTTGGCAGGTGATG CTTTTCCGGAAGAGTCCCCAGGAGCTGCTGTGTGGGGCCAGCCTCATCAGTGACCGCTGG GTCCTCACCGCCGCCCACTGCCTCCTGTACCCGCCCTGGGACAAGAACTTCACCGAGAAT GACCTTCTGGTGCGCATTGGCAAGCACTCCCGCACAAGGTACGAGCGAAACATTGAAAAG ATATCCATGTTGGAAAAGATCTACATCCACCCCAGGTACAACTGGCGGGAGAACCTGGAC CGGGACATTGCCCTGATGAAGCTGAAGAAGCCTGTTGCCTTCAGTGACTACATTCACCCT GTGTGTCTGCCCGACAGGGAGACGGCAGCCAGCTTGCTCCAGGCTGGATACAAGGGGCGG GTGACAGGCTGGGGCAACCTGAAGGAGACGTGGACAGCCAACGTTGGTAAGGGGCAGCCC AGTGTCCTGCAGGTGGTGAACCTGCCCATTGTGGAGCGGCCGGTCTGCAAGGACTCCACC CGGATCCGCATCACTGACAACATGTTCTGTGCTGGTTACAAGCCTGATGAAGGGAAACGA GGGGATGCCTGTGAAGGTGACAGTGGGGGACCCTTTGTCATGAAGAGCCCCTTTAACAAC CGCTGGTATCAAATGGGCATCGTCTCATGGGGTGAAGGCTGTGACCGGGATGGGAAATAT GGCTTCTACACACATGTGTTCCGCCTGAAGAAGTGGATACAGAAGGTCATTGATCAGTTT GGAGAGTAG PF00594 Gla PF00051 Kringle PF00089 Trypsin component extracellular region function catalytic activity function thrombin activity function hydrolase activity function calcium ion binding function peptidase activity function ion binding function endopeptidase activity function cation binding function serine-type endopeptidase activity function binding process blood coagulation process metabolism process macromolecule metabolism process protein metabolism process proteolysis process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis "
drug:{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide	" experimental This compound belongs to the pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Pyridines and Derivatives Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Aryl Chlorides Thiazolidines Tertiary Amines Nitriles Polyamines Organochlorides thiazolidine tertiary amine nitrile polyamine organochloride amine organohalogen organonitrogen compound logP 1.91 ALOGPS logS -2.7 ALOGPS Water Solubility 4.58e-01 g/l ALOGPS logP 2.06 ChemAxon IUPAC Name {[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}carbonitrile ChemAxon Traditional IUPAC Name [(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]aminocarbonitrile ChemAxon Molecular Weight 252.723 ChemAxon Monoisotopic Weight 252.023644705 ChemAxon SMILES ClC1=NC=C(CN2CCS\C2=N/C#N)C=C1 ChemAxon Molecular Formula C10H9ClN4S ChemAxon InChI InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- ChemAxon InChIKey InChIKey=HOKKPVIRMVDYPB-UVTDQMKNSA-N ChemAxon Polar Surface Area (PSA) 52.28 ChemAxon Refractivity 67.05 ChemAxon Polarizability 24.48 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 0 ChemAxon pKa (strongest basic) 1.62 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 115224 PubChem Substance 99445091 ChemSpider 103099 PDB TH4 BE0003963 CHRNA7-FAM7A fusion protein Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown CHRNA7-FAM7A fusion protein Involved in extracellular ligand-gated ion channel acti CHRFAM7A 15q13.1 Membrane 144-164 172-192 205-225 240-254 380-400 6.55 46217.3 Human HUGO Gene Nomenclature Committee (HGNC) GNC:15781 GeneCards CHRFAM7A GenBank Gene Database AK292984 GenBank Protein Database 158259429 UniProtKB Q494W8 UniProt Accession CRFM7_HUMAN CHRNA7-DR1 D-10 >CHRNA7-FAM7A fusion protein MQKYCIYQHFQFQLLIQHLWIAANCDIADERFDATFHTNVLVNSSGHCQYLPPGIFKSSC YIDVRWFPFDVQHCKLKFGSWSYGGWSLDLQMQEADISGYIPNGEWDLVGIPGKRSERFY ECCKEPYPDVTFTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLL SLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLQYHHHDPDGGKMPKW TRVILLNWCAWFLRMKRPGEDKVRPACQHKQRRCSLASVEMSAVAPPPASNGNLLYIGFR GLDGVHCVPTPDSGVVCGRMACSPTHDEHLLHGGQPPEGDPDLAKILEEVRYIANRFRCQ DESEAVCSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA >1239 bp ATGCAAAAATATTGCATCTACCAGCATTTTCAGTTCCAATTGCTAATCCAGCATTTGTGG ATAGCTGCAAACTGTGATATTGCTGATGAGCGCTTTGACGCCACATTCCACACTAACGTG TTGGTGAATTCTTCTGGGCATTGCCAGTACCTGCCTCCAGGCATATTCAAGAGTTCCTGC TACATCGATGTACGCTGGTTTCCCTTTGATGTGCAGCACTGCAAACTGAAGTTTGGGTCC TGGTCTTACGGAGGCTGGTCCTTGGATCTGCAGATGCAGGAGGCAGATATCAGTGGCTAT ATCCCCAATGGAGAATGGGACCTAGTGGGAATCCCCGGCAAGAGGAGTGAAAGGTTCTAT GAGTGCTGCAAAGAGCCCTACCCTGATGTCACCTTCACAGTGACCATGCGCCGCAGGACA CTCTACTATGGCCTCAACCTGCTGATCCCCTGTGTGCTCATCTCCGCCCTCGCCCTGCTG GTGTTCCTGCTTCCTGCAGATTCCGGGGAGAAGATTTCCCTGGGGATAACAGTCTTACTC TCTCTTACCGTCTTCATGCTGCTCGTGGCTGAGATCATGCCCGCAACATCCGATTCGGTA CCATTGATAGCCCAGTACTTCGCCAGCACCATGATCATCGTGGGCCTCTCGGTGGTGGTG ACGGTGATCGTGCTGCAGTACCACCACCACGACCCCGACGGGGGCAAGATGCCCAAGTGG ACCAGAGTCATCCTTCTGAACTGGTGCGCGTGGTTCCTGCGAATGAAGAGGCCCGGGGAG GACAAGGTGCGCCCGGCCTGCCAGCACAAGCAGCGGCGCTGCAGCCTGGCCAGTGTGGAG ATGAGCGCCGTGGCGCCGCCGCCCGCCAGCAACGGGAACCTGCTGTACATCGGCTTCCGC GGCCTGGACGGCGTGCACTGTGTCCCGACCCCCGACTCTGGGGTAGTGTGTGGCCGCATG GCCTGCTCCCCCACGCACGATGAGCACCTCCTGCACGGTGGGCAACCCCCCGAGGGGGAC CCGGACTTGGCCAAGATCCTGGAGGAGGTCCGCTACATTGCCAACCGCTTCCGCTGCCAG GACGAAAGCGAGGCGGTCTGCAGCGAGTGGAAGTTCGCCGCCTGTGTGGTGGACCGCCTG TGCCTCATGGCCTTCTCGGTCTTCACCATCATCTGCACCATCGGCATCCTGATGTCGGCT CCCAACTTCGTGGAGGCCGTGTCCAAAGACTTTGCGTAA PF02931 Neur_chan_LBD PF02932 Neur_chan_memb component postsynaptic membrane component intrinsic to membrane component integral to membrane component membrane component cell function ion transporter activity function ion channel activity function signal transducer activity function receptor activity function transporter activity function ligand-gated ion channel activity function extracellular ligand-gated ion channel activity function neurotransmitter receptor activity process ion transport process physiological process process cellular physiological process process transport "
drug:{(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE	" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Thiazolecarboxylic Acids and Derivatives Anisoles Benzoyl Derivatives Alkyl Aryl Ethers Primary Aromatic Amines Aminothiazoles Ketones Polyamines Enolates phenol ether anisole thiazolecarboxylic acid or derivative benzoyl alkyl aryl ether 1,3-thiazolamine primary aromatic amine thiazole azole ketone ether enolate polyamine carbonyl group primary amine amine organonitrogen compound logP 2.5 ALOGPS logS -3.9 ALOGPS Water Solubility 4.85e-02 g/l ALOGPS logP 3.18 ChemAxon IUPAC Name (2Z)-5-[(4-methoxyphenyl)carbonyl]-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-amine ChemAxon Traditional IUPAC Name (2Z)-5-[(4-methoxyphenyl)carbonyl]-2-[(4-methoxyphenyl)imino]-3H-1,3-thiazol-4-amine ChemAxon Molecular Weight 355.411 ChemAxon Monoisotopic Weight 355.099062115 ChemAxon SMILES COC1=CC=C(C=C1)\N=C1\NC(N)=C(S1)C(=O)C1=CC=C(OC)C=C1 ChemAxon Molecular Formula C18H17N3O3S ChemAxon InChI InChI=1S/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21) ChemAxon InChIKey InChIKey=XQKUGFIWKSKCDL-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 85.94 ChemAxon Refractivity 110.57 ChemAxon Polarizability 38.31 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.84 ChemAxon pKa (strongest basic) 3.78 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 399618 PubChem Substance 99443959 ChemSpider 354219 PDB BRK BE0003958 Casein kinase I isoform gamma-3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Casein kinase I isoform gamma-3 Involved in ATP binding Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. It can phosphorylate a large number of proteins. Participates in Wnt signaling (By similarity) CSNK1G3 5q23 Cytoplasm None 9.63 51388.1 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2456 GeneCards CSNK1G3 GenBank Gene Database AF049089 GenBank Protein Database 4590040 UniProtKB Q9Y6M4 UniProt Accession KC1G3_HUMAN CKI-gamma 3 >Casein kinase I isoform gamma-3 MENKKKDKDKSDDRMARPSGRSGHNTRGTGSSSSGVLMVGPNFRVGKKIGCGNFGELRLG KNLYTNEYVAIKLEPMKSRAPQLHLEYRFYKQLGSGDGIPQVYYFGPCGKYNAMVLELLG PSLEDLFDLCDRTFSLKTVLMIAIQLISRMEYVHSKNLIYRDVKPENFLIGRPGNKTQQV IHIIDFGLAKEYIDPETKKHIPYREHKSLTGTARYMSINTHLGKEQSRRDDLEALGHMFM YFLRGSLPWQGLKADTLKERYQKIGDTKRATPIEVLCENFPEMATYLRYVRRLDFFEKPD YDYLRKLFTDLFDRKGYMFDYEYDWIGKQLPTPVGAVQQDPALSSNREAHQHRDKMQQSK NQSADHRAAWDSQQANPHHLRAHLAADRHGGSVQVVSSTNGELNTDDPTAGRSNAPITAP TEVEVMDETKCCCFFKRRKRKTIQRHK >1344 bp ATGGAAAATAAAAAGAAAGACAAGGACAAATCAGATGATAGAATGGCACGACCTAGTGGT CGATCGGGACACAACACTCGAGGAACTGGGTCTTCATCGTCTGGAGTTTTAATGGTTGGA CCTAACTTTAGAGTTGGAAAAAAAATTGGATGTGGCAATTTTGGAGAATTACGATTAGGG AAAAATTTATACACAAATGAATATGTGGCAATTAAGTTGGAGCCCATGAAATCAAGAGCA CCACAGCTACATTTGGAATACAGATTCTATAAGCAGTTAGGATCTGGAGATGGTATACCT CAAGTTTACTATTTCGGCCCTTGTGGTAAATACAATGCTATGGTGCTGGAACTGCTGGGA CCTAGTTTGGAAGACTTGTTTGACTTGTGTGACAGAACATTTTCTCTTAAAACAGTTCTC ATGATAGCTATACAACTGATTTCTCGCATGGAATATGTCCATTCAAAGAACTTGATATAC AGAGATGTAAAACCTGAGAACTTCTTAATAGGACGACCAAGAAACAAAACCCAGCAAGTT ATTCACATTATAGATTTTGGTTTGGCAAAGGAATATATTGATCCGGAGACAAAGAAACAC ATACCATACAGAGAACACAAGAGCCTTACAGGAACAGCTAGATATATGAGCATAAACACA CATTTAGGAAAAGAACAAAGTAGAAGAGACGATTTAGAAGCTTTAGGTCATATGTTCATG TATTTTCTGAGAGGCAGTCTTCCTTGGCAAGGCTTAAAGGCTGACACATTAAAGGAGAGG TATCAGAAAATTGGAGATACAAAACGGGCTACACCAATAGAAGTGTTATGTGAAAATTTT CCAGAAATGGCAACATATCTTCGTTATGTAAGAAGGCTAGATTTTTTTGAAAAACCAGAC TATGAATACTTAAGAAAGCTTTTTACTGACTTGTTTGATCGAAAAGGATATATGTTTGAT TATGAATATGACTGGATTGGTAAACAGTTGCCTACTCCAGTGGGTGCAGTTCAGCAAGAT CCTGCTCTGTCATCAAACAGAGAAGCACATCAACACAGAGATAAGATGCAACAATCCAAA AACCAGTCGGCAGACCACAGGGCAGCTTGGGACTCCCAGCAGGCAAATCCCCACCATTTG AGAGCTCACCTTGCAGCAGACAGACATGGTGGCTCGGTACAGGTTGTAAGTTCTACAAAT GGAGAGTTAAACACAGATGACCCCACCGCAGGACGTTCAAATGCACCCATCACAGCCCCT ACTGAAGTAGAAGTGATGGATGAAACCAAGTGCTGCTGCTTTTTCAAACGAAGGAAAAGG AAAACCATACAGCGCCACAAATGA PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification "
drug:{1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid	" experimental This compound belongs to the pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Pyridines and Derivatives Organic Compounds Heterocyclic Compounds Pyridines and Derivatives Organic Phosphoric Acids Organophosphate Esters Organic Phosphonic Acids Polyamines Dialkylamines phosphonic acid phosphonic acid derivative secondary amine secondary aliphatic amine polyamine amine organonitrogen compound logP -0.7 ALOGPS logS -1.9 ALOGPS Water Solubility 3.98e+00 g/l ALOGPS logP -4.9 ChemAxon IUPAC Name [(1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl]phosphonic acid ChemAxon Traditional IUPAC Name (1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethylphosphonic acid ChemAxon Molecular Weight 356.206 ChemAxon Monoisotopic Weight 356.053838586 ChemAxon SMILES C[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)P(O)(O)=O ChemAxon Molecular Formula C10H18N2O8P2 ChemAxon InChI InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m0/s1 ChemAxon InChIKey InChIKey=WHDCJKAOZPBUAY-ZETCQYMHSA-N ChemAxon Polar Surface Area (PSA) 169.44 ChemAxon Refractivity 76.74 ChemAxon Polarizability 30.62 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) -0.6 ChemAxon pKa (strongest basic) 8.79 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 445719 PubChem Substance 46506756 PDB IN5 BE0001344 Alanine racemase Geobacillus stearothermophilus # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Alanine racemase Cell wall/membrane/envelope biogenesis Provides the D-alanine required for cell wall biosynthesis alr None 7.11 43594.0 Geobacillus stearothermophilus GenBank Gene Database M19142 GenBank Protein Database 142467 UniProtKB P10724 UniProt Accession ALR_GEOSE EC 5.1.1.1 >Alanine racemase MNDFHRDTWAEVDLDAIYDNVENLRRLLPDDTHIMAVVKANAYGHGDVQVARTALEAGAS RLAVAFLDEALALREKGIEAPILVLGASRPADAALAAQQRIALTVFRSDWLEEASALYSG PFPIHFHLKMDTGMGRLGVKDEEETKRIVALIERHPHFVLEGLYTHFATADEVNTDYFSY QYTRFLHMLEWLPSRPPLVHCANSAASLRFPDRTFNMVRFGIAMYGLAPSPGIKPLLPYP LKEAFSLHSRLVHVKKLQPGEKVSYGATYTAQTEEWIGTIPIGYADGWLRRLQHFHVLVD GQKAPIVGRICMDQCMIRLPGPLPVGTKVTLIGRQGDEVISIDDVARHLETINYEVPCTI SYRVPRIFFRHKRIMEVRNAIGRGESSA >1161 bp ATGAACGACTTTCATCGCGATACGTGGGCGGAAGTGGATTTGGACGCCATTTACGACAAT GTGGAGAATTTGCGCCGTTTGCTGCCGGACGACACGCACATTATGGCGGTCGTGAAAGCG AACGCCTATGGACATGGGGATGTGCAGGTGGCAAGGACAGCGCTCGAACGGGGGCCTCCG CCTGCGGTTGCCTTTTTGGATGAGGCGCTCGCTTTAAGGGAAAAAGGAATCGAAGCGCCG ATTCTAGTTCTCGGGGCTTCCCGTCCAGCTGATGCGGCGCTGGCCGCCCAGCAGCGCATT GCCCTGACCGTGTTCCGCTCCGACTGGTTGGAAGAAGCGTCCGCCCTTTACAGCGGCCCT TTTCCTATTCATTTCCATTTGAAAATGGACACCGGCATGGGACGGCTTGGAGTGAAAGAC GAGGAAGAGACGAAACGAATCGTAGCGCTGATTGAGCGCCATCCGCATTTTGTGCTTGAA GGGTTGTACACGCATTTTGCGACTGCGGATGAGGTGAACACCGATTATTTTTCCTATCAG TATACCCGTTTTTTGCACATGCTCGAATGGCTGCCGTCGCGCCCGCCGCTCGTCCATTGC GCCAACAGCGCAGCGTCGCTCCGTTTCCCTGACCGGACGTTCAATATGGTCCGCTTCGGC ATTGCCATGTATGGGCTTGCCCCGTCGCCCGGCATCAAGCCGCTGCTGCCGTATCCATTA AAAGAAGCATTTTCGCTCCATAGCCGCCTCGTACACGTCAAAAAACTGCAACCAGGCGAA AAGGTGAGCTATGGTGCGACGTACACTGCGCAGACGGAGGAGTGGATCGGGACGATTCCG ATCGGCTATGCGGACGGCGTCCGCCGCCTGCAGCACTTTCATGTCCTTGTTGACGGACAA AAGGCGCCGATTGTCGGCCGCATTTGCATGGACCAGTGCATGATCCGCCTGCCTGGTCCG CTGCCGGTCGGCACGAAGGTGACACTGATTGGTCGCCAAGGGGACGAGGTAATTTCCATT GATGATGTCGCTCGCCATTTGGAAACGATCAACTACGAAGTGCCTTGCACGATCAGTTAT CGAGTGCCCCGTATTTTTTTCCGCCATAAGCGTATAATGGAAGTGAGAAACGCCATTGGC CGCGGGGAAAGCAGTGCATAA PF00842 Ala_racemase_C PF01168 Ala_racemase_N function vitamin binding function pyridoxal phosphate binding function isomerase activity function racemase and epimerase activity function binding function racemase and epimerase activity, acting on amino acids and derivatives function alanine racemase activity function catalytic activity process amino acid and derivative metabolism process physiological process process pyruvate family amino acid metabolism process metabolism process alanine metabolism process cellular metabolism process amino acid metabolism "
drug:{1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Tertiary Carboxylic Acid Amides Sulfonyls Pyrrolidines Sulfonamides Tertiary Amines Carbamic Acids and Derivatives Polyamines Carboxylic Acids Ethers Enolates Aldehydes sulfonic acid derivative pyrrolidine sulfonamide sulfonyl tertiary carboxylic acid amide carboxamide group carbamic acid derivative tertiary amine carboxylic acid enolate polyamine ether organonitrogen compound amine aldehyde logP 1.11 ALOGPS logS -2.7 ALOGPS Water Solubility 8.26e-01 g/l ALOGPS logP 0.51 ChemAxon IUPAC Name tert-butyl N-[(2S)-1-[(2R,3S)-3-methanesulfonamido-2-[(2S)-1-oxobutan-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate ChemAxon Traditional IUPAC Name tert-butyl N-[(2S)-1-[(2R,3S)-3-methanesulfonamido-2-[(2S)-1-oxobutan-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate ChemAxon Molecular Weight 433.563 ChemAxon Monoisotopic Weight 433.224656557 ChemAxon SMILES [H][C@@](CC)(C=O)[C@@]1([H])N(CC[C@]1([H])NS(C)(=O)=O)C(=O)[C@@]([H])(NC(=O)OC(C)(C)C)C(C)C ChemAxon Molecular Formula C19H35N3O6S ChemAxon InChI InChI=1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1 ChemAxon InChIKey InChIKey=NOWIRVOXJOWTSQ-FXUDXRNXSA-N ChemAxon Polar Surface Area (PSA) 121.88 ChemAxon Refractivity 108.25 ChemAxon Polarizability 46.01 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.36 ChemAxon pKa (strongest basic) -3.1 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6323528 PubChem Substance 99445115 ChemSpider 4883464 PDB TRL BE0003935 Genome polyprotein HCV # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Genome polyprotein Involved in ATP binding NS5B is a RNA-dependent RNA polymerase that plays an essential role in the virus replication RNA-directed RNA polymerase:Host endoplasmic reticulum membrane 169-189 359-379 726-746 758-778 783-803 814-834 882-902 929-949 1658-1678 1806-1826 1829-1849 1851-1871 1882-1902 2991-3011 8.37 327142.8 HCV GenBank Gene Database M67463 GenBank Protein Database 329738 UniProtKB P27958 UniProt Accession POLG_HCVH Capsid protein C Core protein p19 Core protein p21 Envelope glycoprotein E1 Envelope glycoprotein E2 gp32 gp35 gp68 gp70 Hepacivirin Non-structural protein 4A Non-structural protein 4B Non-structural protein 5A NS1 NS3P NS4A NS4B NS5A NS5B p21 p23 p27 p56 p68 p7 p70 p8 Protease NS2-3 RNA-directed RNA polymerase Serine protease/NTPase/helicase NS3 >Genome polyprotein MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRATRKTSERSQPRG RRQPIPKARRPEGRTWAQPGYPWPLYGNEGCGWAGWLLSPRGSRPSWGPTDPRRRSRNLG KVIDTLTCGFADLMGYIPLVGAPLGGAARALAHGVRVLEDGVNYATGNLPGCSFSIFLLA LLSCLTVPASAYQVRNSSGLYHVTNDCPNSSVVYEAADAILHTPGCVPCVREGNASRCWV AVTPTVATRDGKLPTTQLRRHIDLLVGSATLCSALYVGDLCGSVFLVGQLFTFSPRHHWT TQDCNCSIYPGHITGHRMAWNMMMNWSPTAALVVAQLLRIPQAIMDMIAGAHWGVLAGIK YFSMVGNWAKVLVVLLLFAGVDAETHVTGGNAGRTTAGLVGLLTPGAKQNIQLINTNGSW HINSTALNCNESLNTGWLAGLFYQHKFNSSGCPERLASCRRLTDFAQGWGPISYANGSGL DERPYCWHYPPRPCGIVPAKSVCGPVYCFTPSPVVVGTTDRSGAPTYSWGANDTDVFVLN NTRPPLGNWFGCTWMNSTGFTKVCGAPPCVIGGVGNNTLLCPTDCFRKYPEATYSRCGSG PRITPRCMVDYPYRLWHYPCTINYTIFKVRMYVGGVEHRLEAACNWTRGERCDLEDRDRS ELSPLLLSTTQWQVLPCSFTTLPALSTGLIHLHQNIVDVQYLYGVGSSIASWAIKWEYVV LLFLLLADARVCSCLWMMLLISQAEAALENLVILNAASLAGTHGLVSFLVFFCFAWYLKG RWVPGAVYALYGMWPLLLLLLALPQRAYALDTEVAASCGGVVLVGLMALTLSPYYKRYIS WCMWWLQYFLTRVEAQLHVWVPPLNVRGGRDAVILLTCVVHPALVFDITKLLLAIFGPLW ILQASLLKVPYFVRVQGLLRICALARKIAGGHYVQMAIIKLGALTGTCVYNHLAPLRDWA HNGLRDLAVAVEPVVFSRMETKLITWGADTAACGDIINGLPVSARRGQEILLGPADGMVS KGWRLLAPITAYAQQTRGLLGCIITSLTGRDKNQVEGEVQIVSTATQTFLATCINGVCWT VYHGAGTRTIASPKGPVIQTYTNVDQDLVGWPAPQGSRSLTPCTCGSSDLYLVTRHADVI PVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPTGHAVGLFRAAVCTRGVAKAVDFIPVEN LETTMRSPVFTDNSSPPAVPQSFQVAHLHAPTGSGKSTKVPAAYAAKGYKVLVLNPSVAA TLGFGAYMSKAHGVDPNIRTGVRTITTGSPITYSTYGKFLADAGCSGGAYDIIICDECHS TDATSISGIGTVLDQAETAGARLVVLATATPPGSVTVSHPNIEEVALSTTGEIPFYGKAI PLEVIKGGRHLIFCHSKKKCDELAAKLVALGINAVAYYRGLDVSVIPTSGDVVVVSTDAL MTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTLPQDAVSRTQRRGRTGRGKPGIYR FVAPGERPSGMFDSSVLCECYDAGCAWYELTPAETTVRLRAYMNTPGLPVCQDHLGFWEG VFTGLTHIDAHFLSQTKQSGENFPYLVAYQATVCARAQAPPPSWDQMRKCLIRLKPTLHG PTPLLYRLGAVQNEVTLTHPITKYIMTCMSADLEVVTSTWVLVGGVLAALAAYCLSTGCV VIVGRIVLSGKPAIIPDREVLYQEFDEMEECSQHLPYIEQGMMLAEQFKQKALGLLQTAS RHAEVITPAVQTNWQKLEVFWAKHMWNFISGIQYLAGLSTLPGNPAIASLMAFTAAVTSP LTTGQTLLFNILGGWVAAQLAAPGAATAFVGAGLAGAALDSVGLGKVLVDILAGYGAGVA GALVAFKIMSGEVPSTEDLVNLLPAILSPGALAVGVVFASILRRRVGPGEGAVQWMNRLI AFASRGNHVSPTHYVPESDAAARVTAILSSLTVTQLLRRLHQWISSECTTPCSGSWLRDI WDWICEVLSDFKTWLKAKLMPQLPGIPFVSCQRGYRGVWRGDGIMHTRCHCGAEITGHVK NGTMRIVGPRTCKNMWSGTFFINAYTTGPCTPLPAPNYKFALWRVSAEEYVEIRRVGDFH YVSGMTTDNLKCPCQIPSPEFFTELDGVRLHRFAPPCKPLLREEVSFRVGLHEYPVGSQL PCEPEPDVAVLTSMLTDPSHITAEAAGRRLARGSPPSMASSSASQLSAPSLKATCTANHD SPDAELIEANLLWRQEMGGNITRVESENKVVILDSFDPLVAEEDEREVSVPAEILRKSRR FAPALPVWARPDYNPLLVETWKKPDYEPPVVHGCPLPPPRSPPVPPPRKKRTVVLTESTL PTALAELATKSFGSSSTSGITGDNTTTSSEPAPSGCPPDSDVESYSSMPPLEGEPGDPDL SDGSWSTVSSGADTEDVVCCSMSYSWTGALVTPCAAEEQKLPINALSNSLLRHHNLVYST TSRSACQRKKKVTFDRLQVLDSHYQDVLKEVKAAASKVKANLLSVEEACSLAPPHSAKSK FGYGAKDVRCHARKAVAHINSVWKDLLEDSVTPIDTTIMAKNEVFCVQPEKGGRKPARLI VFPDLGVRVCEKMALYDVVSKLPLAVMGSSYGFQYSPGQRVEFLVQAWKSKKTPMGLSYD TRCFDSTVTESDIRTEEAIYQCCDLDPQARVAIKSLTERLYVGGPLTNSRGENCGYRRCR ASRVLTTSCGNTLTRYIKARAACRAAGLQDCTMLVCGDDLVVICESAGVQEDAASLRAFT EAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDGAGKRVYYLTRDPTTPLARAAWETA RHTPVNSWLGNIIMFAPTLWARMILMTHFFSVLIARDQLEQALNCEIYGACYSIEPLDLP PIIQRLHGLSAFSLHSYSPGEINRVAACLRKLGVPPLRAWRHRAWSVRARLLARGGKAAI CGKYLFNWAVRTKLKLTPITAAGRLDLSGWFTAGYSGGDIYHSVSHARPRWFWFCLLLLA AGVGIYLLPNR >9036 bp ATGAGCACGAATCCTAAACCTCAAAGAAAAACCAAACGTAACACCAACCGTCGCCCACAG GACGTCAAGTTCCCGGGTGGCGGTCAGATCGTTGGTGGAGTTTACTTGTTGCCGCGCAGG GGCCCTAGATTGGGTGTGCGCGCGACGAGGAAGACTTCCGAGCGGTCGCAACCTCGAGGT AGACGTCAGCCTATCCCCAAGGCACGTCGGCCCGAGGGCAGGACCTGGGCTCAGCCCGGG TACCCTTGGCCCCTCTATGGCAATGAGGGTTGCGGGTGGGCGGGATGGCTCCTGTCTCCC CGTGGCTCTCGGCCTAGCTGGGGCCCCACAGACCCCCGGCGTAGGTCGCGCAATTTGGGT AAGGTCATCGATACCCTTACGTGCGGCTTCGCCGACCTCATGGGGTACATACCGCTCGTC GGCGCCCCTCTTGGAGGCGCTGCCAGGGCCCTGGCGCATGGCGTCCGGGTTCTGGAAGAC GGCGTGAACTATGCAACAGGGAACCTTCCTGGTTGCTCTTTCTCTATCTTCCTTCTGGCC CTGCTCTCTTGCCTGACTGTGCCCGCTTCAGCCTACCAAGTGCGCAATTCCTCGGGGCTT TACCATGTCACCAATGATTGCCCTAACTCGAGTGTTGTGTACGAGGCGGCCGATGCCATC CTGCACACTCCGGGGTGTGTCCCTTGCGTTCGCGAGGGTAACGCCTCGAGGTGTTGGGTG GCGGTGACCCCCACGGTGGCCACCAGGGACGGCAAACTCCCCACAACGCAGCTTCGACGT CATATCGATCTGCTTGTCGGGAGCGCCACCCTCTGCTCGGCCCTCTACGTGGGGGACCTG TGCGGGTCTGTCTTTCTTGTTGGTCAACTGTTTACCTTCTCTCCCAGGCACCACTGGACG ACGCAAGACTGCAATTGTTCTATCTATCCCGGCCATATAACGGGTCATCGCATGGCATGG AATATGATGATGAACTGGTCCCCTACGGCAGCGTTGGTGGTAGCTCAGCTGCTCCGAATC CCACAAGCCATCATGGACATGATCGCTGGCGCCCACTGGGGAGTCCTGGCGGGCATAAAG TATTTCTCCATGGTGGGGAACTGGGCGAAGGTCCTGGTAGTGCTGCTGCTATTTGCCGGC GTCGACGCGGAAACCCACGTCACCGGGGGAAATGCCGGCCGCACCACGGCTGGGCTTGTT GGTCTCCTTACACCAGGCGCCAAGCAGAACATCCAACTGATCAACACCAACGGCAGTTGG CACATCAATAGCACGGCCTTGAACTGCAATGAAAGCCTTAACACCGGCTGGTTAGCAGGG CTCTTCTATCAGCACAAATTCAACTCTTCAGGCTGTCCTGAGAGGTTGGCCAGCTGCCGA CGCCTTACCGATTTTGCCCAGGGCTGGGGTCCTATCAGTTATGCCAACGGAAGCGGCCTC GACGAACGCCCCTACTGCTGGCACTACCCTCCAAGACCTTGTGGCATTGTGCCCGCAAAG AGCGTGTGTGGCCCGGTATATTGCTTCACTCCCAGCCCCGTGGTGGTGGGAACGACCGAC AGGTCGGGCGCGCCTACCTACAGCTGGGGTGCAAATGATACGGATGTCTTCGTCCTTAAC AACACCAGGCCACCGCTGGGCAATTGGTTCGGTTGTACCTGGATGAACTCAACTGGATTC ACCAAAGTGTGCGGAGCGCCCCCTTGTGTCATCGGAGGGGTGGGCAACAACACCTTGCTC TGCCCCACTGATTGCTTCCGCAAATATCCGGAAGCCACATACTCTCGGTGCGGCTCCGGT CCCAGGATTACACCCAGGTGCATGGTCGACTACCCGTATAGGCTTTGGCACTATCCTTGT ACCATCAATTACACCATATTCAAAGTCAGGATGTACGTGGGAGGGGTCGAGCACAGGCTG GAAGCGGCCTGCAACTGGACGCGGGGCGAACGCTGTGATCTGGAAGACAGGGACAGGTCC GAGCTCAGCCCGTTGCTGCTGTCCACCACACAGTGGCAGGTCCTTCCGTGTTCTTTCACG ACCCTGCCAGCCTTGTCCACCGGCCTCATCCACCTCCACCAGAACATTGTGGACGTGCAG TACTTGTACGGGGTAGGGTCAAGCATCGCGTCCTGGGCCATTAAGTGGGAGTACGTCGTT CTCCTGTTCCTTCTGCTTGCAGACGCGCGCGTCTGTTCCTGCTTGTGGATGATGTTACTC ATATCCCAAGCGGAGGCGGCTTTGGAGAACCTCGTAATACTCAATGCAGCATCCCTGGCC GGGACGCATGGTCTTGTGTCCTTCCTCGTGTTCTTCTGCTTTGCGTGGTATCTGAAGGGT AGGTGGGTGCCCGGAGCGGTCTACGCCCTCTACGGGATGTGGCCTCTCCTCCTGCTCCTG CTGGCGTTGCCTCAGCGGGCATACGCACTGGACACGGAGGTGGCCGCGTCGTGTGGCGGC GTTGTTCTTGTCGGGTTAATGGCGCTGACTCTGTCGCCATATTACAAGCGCTATATCAGC TGGTGCATGTGGTGGCTTCAGTATTTTCTGACCAGAGTAGAAGCGCAACTGCACGTGTGG GTTCCCCCCCTCAACGTCCGGGGGGGGCGCGATGCCGTCATCTTACTCACGTGTGTAGTA CACCCGGCCCTGGTATTTGACATCACCAAACTACTCCTGGCCATCTTCGGACCCCTTTGG ATTCTTCAAGCCAGTTTGCTTAAAGTCCCCTACTTCGTGCGCGTTCAAGGCCTTCTCCGG ATCTGCGCGCTAGCGCGGAAGATAGCCGGAGGTCATTACGTGCAAATGGCCATCATCAAG TTAGGGGCGCTTACTGGCACCTGTGTGTATAACCATCTCGCTCCTCTTCGAGACTGGGCG CACAACGGCCTGCGAGATCTGGCCGTGGCTGTGGAACCAGTCGTCTTCTCCCGAATGGAG ACCAAGCTCATCACGTGGGGGGCAGATACCGCCGCGTGCGGTGACATCATCAACGGCTTG CCCGTCTCTGCCCGTAGGGGCCAGGAGATACTGCTTGGGCCAGCCGACGGAATGGTCTCC AAGGGGTGGAGGTTGCTGGCGCCCATCACGGCGTACGCCCAGCAGACGAGAGGCCTCCTA GGGTGTATAATCACCAGCCTGACTGGCCGGGACAAAAACCAAGTGGAGGGTGAGGTCCAG ATCGTGTCAACTGCTACCCAGACCTTCCTGGCAACGTGCATCAATGGGGTATGCTGGACT GTCTACCACGGGGCCGGAACGAGGACCATCGCATCACCCAAGGGTCCTGTCATCCAGACG TATACCAATGTGGATCAAGACCTCGTGGGCTGGCCCGCTCCTCAAGGTTCCCGCTCATTG ACACCCTGCACCTGCGGCTCCTCGGACCTTTACCTGGTCACGAGGCACGCCGATGTCATT CCCGTGCGCCGGCGAGGTGATAGCAGGGGTAGCCTGCTTTCGCCCCGGCCCATTTCCTAC TTGAAAGGCTCCTCGGGGGGTCCGCTGTTGTGCCCCACGGGACACGCCGTGGGCCTATTC AGGGCCGCGGTGTGCACCCGTGGAGTGGCTAAGGCGGTGGACTTTATCCCTGTGGAGAAC CTAGAGACAACCATGAGATCCCCGGTGTTCACGGACAACTCCTCTCCACCAGCAGTGCCC CAGAGCTTCCAGGTGGCCCACCTGCATGCTCCCACCGGCAGCGGTAAGAGCACCAAGGTC CCGGCTGCGTACGCAGCCAAGGGCTACAAGGTGTTGGTGCTCAACCCCTCTGTTGCTGCA ACACTGGGCTTTGGTGCTTACATGTCCAAGGCCCATGGGGTTGATCCTAATATCAGGACC GGGGTGAGAACAATTACCACTGGCAGCCCCATCACGTACTCCACCTACGGCAAGTTCCTT GCCGACGCCGGGTGCTCAGGAGGTGCTTATGACATAATAATTTGTGACGAGTGCCACTCC ACGGATGCCACATCCATCTCGGGCATCGGCACTGTCCTTGACCAAGCAGAGACTGCGGGG GCGAGACTGGTTGTGCTCGCCACTGCTACCCCTCCGGGCTCCGTCACTGTGTCCCATCCT AACATCGAGGAGGTTGCTCTGTCCACCACCGGAGAGATCCCCTTTTACGGCAAGGCTATC CCCCTCGAGGTGATCAAGGGGGGAAGACATCTCATCTTCTGCCACTCAAAGAAGAAGTGC GACGAGCTCGCCGCGAAGCTGGTCGCATTGGGCATCAATGCCGTGGCCTACTACCGCGGT CTTGACGTGTCTGTCATCCCGACCAGCGGCGATGTTGTCGTCGTGTCGACCGATGCTCTC ATGACTGGCTTTACCGGCGACTTCGACTCTGTGATAGACTGCAACACGTGTGTCACTCAG ACAGTCGATTTTAGCCTTGACCCTACCTTTACCATTGAGACAACCACGCTCCCCCAGGAT GCTGTCTCCAGGACTCAACGCCGGGGCAGGACTGGCAGGGGGAAGCCAGGCATCTATAGA TTTGTGGCACCGGGGGAGCGCCCCTCCGGCATGTTCGACTCGTCCGTCCTCTGTGAGTGC TATGACGCGGGCTGTGCTTGGTATGAGCTCACGCCCGCCGAGACTACAGTTAGGCTACGA GCGTACATGAACACCCCGGGGCTTCCCGTGTGCCAGGACCATCTTGGATTTTGGGAGGGC GTCTTTACGGGCCTCACTCATATAGATGCCCACTTTCTATCCCAGACAAAGCAGAGTGGG GAGAACTTTCCTTACCTGGTAGCGTACCAAGCCACCGTGTGCGCTAGGGCTCAAGCCCCT CCCCCATCGTGGGACCAGATGCGGAAGTGTTTGATCCGCCTTAAACCCACCCTCCATGGG CCAACACCCCTGCTATACAGACTGGGCGCTGTTCAGAATGAAGTCACCCTGACGCACCCA ATCACCAAATACATCATGACATGCATGTCGGCCGACCTGGAGGTCGTCACGAGCACCTGG GTGCTCGTTGGCGGCGTCCTGGCTGCTCTGGCCGCGTATTGCCTGTCAACAGGCTGCGTG GTCATAGTGGGCAGGATCGTCTTGTCCGGGAAGCCGGCAATTATACCTGACAGGGAGGTT CTCTACCAGGAGTTCGATGAGATGGAAGAGTGCTCTCAGCACTTACCGTACATCGAGCAA GGGATGATGCTCGCTGAGCAGTTCAAGCAGAAGGCCCTCGGCCTCCTGCAGACCGCGTCC CGCCATGCAGAGGTTATCACCCCTGCTGTCCAGACCAACTGGCAGAAACTCGAGGTCTTT TGGGCGAAGCACATGTGGAATTTCATCAGTGGGATACAATACTTGGCGGGCCTGTCAACG CTGCCTGGTAACCCCGCCATTGCTTCATTGATGGCTTTTACAGCTGCCGTCACCAGCCCA CTAACCACTGGCCAAACCCTCCTCTTCAACATATTGGGGGGGTGGGTGGCTGCCCAGCTC GCCGCCCCCGGTGCCGCTACCGCCTTTGTGGGCGCTGGCTTAGCTGGCGCCGCACTCGAC AGCGTTGGACTGGGGAAGGTCCTCGTGGACATTCTTGCAGGCTATGGCGCGGGCGTGGCG GGAGCTCTTGTGGCATTCAAGATCATGAGCGGTGAGGTCCCCTCCACGGAGGACCTGGTC AATCTGCTGCCCGCCATCCTCTCACCTGGAGCCCTTGCAGTCGGTGTGGTCTTTGCATCA ATACTGCGCCGGCGTGTTGGCCCGGGCGAGGGGGCAGTGCAATGGATGAACCGGCTAATA GCCTTCGCCTCCCGGGGGAACCATGTTTCCCCCACACACTACGTGCCGGAGAGCGATGCA GCCGCCCGCGTCACTGCCATACTCAGCAGCCTCACTGTAACCCAGCTCCTGAGGCGACTG CATCAGTGGATAAGCTCGGAGTGTACCACTCCATGCTCCGGTTCCTGGCTAAGGGACATC TGGGACTGGATATGCGAGGTGCTGAGCGACTTTAAGACCTGGCTGAAAGCCAAGCTCATG CCACAACTGCCTGGGATTCCCTTTGTGTCCTGCCAGCGCGGGTATAGGGGGGTCTGGCGA GGAGACGGCATTATGCACACTCGCTGCCACTGTGGAGCTGAGATCACTGGACATGTCAAA AACGGGACGATGAGGATCGTCGGTCCTAGGACCTGCAAGAACATGTGGAGTGGGACGTTC TTCATTAATGCCTACACCACGGGCCCCTGTACTCCCCTTCCTGCGCCGAACTATAAGTTC GCGCTGTGGAGGGTGTCTGCAGAGGAATACGTGGAGATAAGGCGGGTGGGGGACTTCCAC TACGTATCGGGCATGACTACTGACAATCTCAAATGCCCGTGCCAGATCCCATCGCCCGAA TTTTTCACAGAATTGGACGGGGTGCGCCTACATAGGTTTGCGCCCCCTTGCAAGCCCTTG CTGCGGGAGGAGGTATCATTCAGAGTAGGACTCCACGAGTACCCGGTGGGGTCGCAATTA CCTTGCGAGCCCGAACCGGACGTAGCCGTGTTGACGTCCATGCTCACTGATCCCTCCCAT ATAACAGCAGAGGCGGCCGGGAGAAGGTTGGCGAGAGGGTCACCCCCTTCTATGGCCAGC TCCTCGGCTAGCCAGCTGTCCGCTCCATCTCTCAAGGCAACTTGCACCGCCAACCATGAC TCCCCTGACGCCGAGCTCATAGAGGCTAACCTCCTGTGGAGGCAGGAGATGGGCGGCAAC ATCACCAGGGTTGAGTCAGAGAACAAAGTGGTGATTCTGGACTCCTTCGATCCGCTTGTG GCAGAGGAGGATGAGCGGGAGGTCTCCGTACCCGCAGAAATTCTGCGGAAGTCTCGGAGA TTCGCCCCAGCCCTGCCCGTCTGGGCGCGGCCGGACTACAACCCCCTGCTAGTAGAGACG TGGAAAAAGCCTGACTACGAACCACCTGTGGTCCATGGCTGCCCGCTACCACCTCCACGG TCCCCTCCTGTGCCTCCGCCTCGGAAAAAGCGTACGGTGGTCCTCACCGAATCAACCCTA CCTACTGCCTTGGCCGAGCTTGCCACCAAAAGTTTTGGCAGCTCCTCAACTTCCGGCATT ACGGGCGACAATACGACAACATCCTCTGAGCCCGCCCCTTCTGGCTGCCCCCCCGACTCC GACGTTGAGTCCTATTCTTCCATGCCCCCCCTGGAGGGGGAGCCTGGGGATCCGGATCTC AGCGACGGGTCATGGTCGACGGTCAGTAGTGGGGCCGACACGGAAGATGTCGTGTGCTGC TCAATGTCTTATTCCTGGACAGGCGCACTCGTCACCCCGTGCGCTGCGGAGGAACAAAAA CTGCCCATCAACGCACTGAGCAACTCGTTGCTACGCCATCACAATCTGGTGTATTCCACC ACTTCACGCAGTGCTTGCCAAAGGAAGAAGAAAGTCACATTTGACAGACTGCAAGTTCTG GACAGCCATTACCAGGACGTGCTCAAGGAGGTCAAAGCAGCGGCGTCAAAAGTGAAGGCT AACTTGCTATCCGTAGAGGAAGCTTGCAGCCTGGCGCCCCCACATTCAGCCAAATCCAAG TTTGGCTATGGGGCAAAAGACGTCCGTTGCCATGCCAGAAAGGCCGTAGCCCACATCAAC TCCGTGTGGAAAGACCTTCTGGAAGACAGTGTAACACCAATAGACACTACCATCATGGCC AAGAACGAGGTTTTCTGCGTTCAGCCTGAGAAGGGGGGTCGTAAGCCAGCTCGTCTCATC GTGTTCCCCGACCTGGGCGTGCGCGTGTGCGAGAAGATGGCCCTGTACGACGTGGTTAGC AAGCTCCCCTTGGCCGTGATGGGAAGCTCCTACGGATTCCAATACTCACCAGGACAGCGG GTTGAATTCCTCGTGCAAGCGTGGAAGTCCAAGAAGACCCCGATGGGGCTCTCGTATGAT ACCCGCTGTTTTGACTCCACAGTCACTGAGAGCGACATCCGTACGGAGGAGGCAATTTAC CAATGTTGTGACCTGGACCCCCAAGCCCGCGTGGCCATCAAGTCCCTCACTGAGAGGCTT TATGTTGGGGGCCCTCTTACTAATTCAAGGGGGGAAAACTGCGGCTACCGCAGGTGCCGC GCGAGCAGAGTACTGACAACTAGCTGTGGTAACACCCTCACTCGCTACATCAAGGCCCGG GCAGCCTGTCGAGCCGCAGGGCTCCAGGACTGCACCATGCTCGTGTGTGGCGACGACTTA GTCGTTATCTGTGAAAGTGCGGGGGTCCAGGAGGACGCGGCGAGCCTGAGAGCCTTCACG GAGGCTATGACCAGGTACTCCGCCCCCCCCGGGGACCCCCCACAACCAGAATACGACTTG GAGCTTATAACATCATGCTCCTCCAACGTGTCAGTCGCCCACGACGGCGCTGGAAAGAGG GTCTACTACCTTACCCGTGACCCTACAACCCCCCTCGCGAGAGCCGCGTGGGAGACAGCA AGACACACTCCAGTCAATTCCTGGCTAGGCAACATAATCATGTTTGCCCCCACACTGTGG GCGAGGATGATACTGATGACCCACTTCTTTAGCGTCCTCATAGCCAGGGATCAGCTTGAA CAGGCTCTCAACTGCGAGATCTACGGAGCCTGCTACTCCATAGAACCACTGGATCTACCT CCAATCATTCAAAGACTCCATGGCCTCAGCGCATTTTCACTCCACAGTTACTCTCCAGGT GAAATTAATAGGGTGGCCGCATGCCTCAGAAAACTTGGGGTCCCGCCCTTGCGAGCTTGG AGACACCGGGCCTGGAGCGTCCGCGCTAGGCTTCTGGCCAGAGGAGGCAAGGCTGCCATA TGTGGCAAGTACCTCTTCAACTGGGCAGTAAGAACAAAGCTCAAACTCACTCCGATAACG GCCGCTGGCCGGCTGGACTTGTCCGGCTGGTTCACGGCTGGCTACAGCGGGGGAGACATT TATCACAGCGTGTCTCATGCCCGGCCCCGCTGGTTCTGGTTTTGCCTACTCCTGCTTGCT GCAGGGGTAGGCATCTACCTCCTCCCCAACCGATGA PF01543 HCV_capsid PF01542 HCV_core PF01539 HCV_env PF01560 HCV_NS1 PF01538 HCV_NS2 PF01006 HCV_NS4a PF01001 HCV_NS4b PF01506 HCV_NS5a PF08300 HCV_NS5a_1a PF08301 HCV_NS5a_1b PF02907 Peptidase_S29 PF00998 RdRP_3 component virion component viral envelope component viral capsid function nucleotide binding function purine nucleotide binding function peptidase activity function helicase activity function adenyl nucleotide binding function transferase activity function nucleotidyltransferase activity function binding function ATP binding function transferase activity, transferring phosphorus-containing groups function serine-type peptidase activity function catalytic activity function nucleic acid binding function RNA-directed RNA polymerase activity function RNA binding function structural molecule activity function hydrolase activity process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process interaction between organisms process interspecies interaction between organisms process transcription process physiological process process symbiosis, encompassing mutualism through parasitism process interaction with host process metabolism process virus-host interaction process viral life cycle process cellular metabolism process transformation of host cell by virus process viral infectious cycle process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process viral genome replication "
drug:{3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid	" experimental This compound belongs to the phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine. Phosphoethanolamines Organic Compounds Organophosphorus Compounds Organic Phosphoric Acids and Derivatives Organophosphate Esters Pyridines and Derivatives Organic Phosphoric Acids Polyamines Dialkylamines organic phosphate pyridine secondary aliphatic amine polyamine secondary amine amine organonitrogen compound logP -0.58 ALOGPS logS -2.2 ALOGPS Water Solubility 2.62e+00 g/l ALOGPS logP -4.1 ChemAxon IUPAC Name {[(2R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propan-2-yl]oxy}phosphonic acid ChemAxon Traditional IUPAC Name [(2R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propan-2-yl]oxyphosphonic acid ChemAxon Molecular Weight 386.232 ChemAxon Monoisotopic Weight 386.064403272 ChemAxon SMILES C[C@H](CNCC1=C(O)C(C)=NC=C1COP(O)(O)=O)OP(O)(O)=O ChemAxon Molecular Formula C11H20N2O9P2 ChemAxon InChI InChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1 ChemAxon InChIKey InChIKey=JMZWWHLIKAYMPJ-SSDOTTSWSA-N ChemAxon Polar Surface Area (PSA) 178.67 ChemAxon Refractivity 82.99 ChemAxon Polarizability 33.56 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 9 ChemAxon H Bond Donor Count 6 ChemAxon pKa (strongest acidic) 1.3 ChemAxon pKa (strongest basic) 9.81 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon PubChem Compound 5496700 PubChem Substance 46508946 PDB 33P BE0001652 Threonine-phosphate decarboxylase Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Threonine-phosphate decarboxylase Amino acid transport and metabolism Decarboxylates L-threonine-O-3-phosphate to yield (R)-1- amino-2-propanol O-2-phosphate, the precursor for the linkage between the nucleotide loop and the corrin ring in cobalamin cobD None 6.92 40766.0 Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) GenBank Gene Database U90625 GenBank Protein Database 1895094 UniProtKB P97084 UniProt Accession COBD_SALTY EC 4.1.1.81 L-threonine-O-3- phosphate decarboxylase >Threonine-phosphate decarboxylase MALFNSAHGGNIREAATVLGISPDQLLDFSANINPLGMPVSVKRALIDNLDCIERYPDAD YFHLHQALARHHQVPASWILAGNGETESIFTVASGLKPRRAMIVTPGFAEYGRALAQSGC EIRRWSLREADGWQLTDAILEALTPDLDCLFLCTPNNPTGLLPERPLLQAIADRCKSLNI NLILDEAFIDFIPHETGFIPALKDNPHIWVLRSLTKFYAIPGLRLGYLVNSDDAAMARMR RQQMPWSVNALAALAGEVALQDSAWQQATWHWLREEGARFYQALCQLPLLTVYPGRANYL LLRCEREDIDLQRRLLTQRILIRSCANYPGLDSRYYRVAIRSAAQNERLLAALRNVLTGI APAD >1095 bp ATGGCTTTATTCAACACCGCGCATGGCGGTAATATTCGGGAACCCGCAACGGTGTTGGGC ATCTCCCCTGACCATTTACTGGATTTTACCGCAAACATTAATCCGCTGGGTATGCCTGTC AGCTTGAAACCCCCCCTTATCGACAATCTGGACTGCATTGAGCGCTACCCGGACGCCGAT TATTTTCATTTGCACCAGGCGCTGGCGCGTCATCATCAGGTGCCGGCATCGTGGATACTG GCGGGAAATGGCGAGACGGAGTCAATCTTTACCGTGGCGAGCGGTCTTAAACCGCGTCGT GCAATGATTGTCACGCCAGGTTTCGCGGAGTATGGCCGGGCGCTGGCGCAAAGTGGCTGT GAAATTCGTCGCTGGTCTCTACGCGAAGCGGATGGCTGGCAGCTTACCGATGCCATTCTT GAGGCGTTGACGCCCGATCTGGACTGCCTGTTTCTGTGTACGCCTAATAATCCTACCGGC CTGCTGCCGGAGCGGCCGTTATTACAGGCCATTGCCGATCGCTGCAAATCGCTGAACATT AACCTGATCCTGGATGAAGCGTTTATCGATTTTATTCCGCATGAGACGGGCTTTATTCCT GCTCTTAAAGATAATCCGCATATCTGGGTGCTGCGTTCGCTGACCAAATTTTATGCCATT CCCGGCCTGCGGTTGGGATATCTCGTCAATAGCGATGACGCGGCGATGGCGCGGATGCGT CGCCAACAAATGCCGTGGTCGGTTAACGCGCTGGCGGCGCTTGCCGGTGAGGTAGCGTTA CAGGATAGCGCCTGGCAACAGGCGACCTGGCATTGGTTACGGGAGGAGGGCGCCCGGTTT TATCAGGCGCTTTGTCAGCTCCCCCTGCTGACGGTTTATCCCGGGCGGGCAAACTATCTG TTGTTACGCTGTGAGCGAGAGGATATTGATCTGCAGCGACGGTTGCTGACGCAGCGGATT TTAATCCGTAGCTGCGCTAACTACCCGGGGCTGGACAGCCGCTATTATCGTGTGGCGATA CGCAGCGCTGCGCAAAACGAGCGTCTGCTGGCGGCGCTGCGCAATGTGCTTACCGGTATA GCCCCTGCTGATTGA PF00155 Aminotran_1_2 function transferase activity function transferase activity, transferring nitrogenous groups function catalytic activity process metabolism process cellular metabolism process biosynthesis process heterocycle metabolism process porphyrin metabolism process porphyrin biosynthesis process cobalamin biosynthesis process physiological process "
drug:{3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID	" experimental This compound belongs to the indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Indolyl Carboxylic Acids and Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Indolyl Carboxylic Acids and Derivatives Indoles Benzothiazoles Fluorobenzenes Aryl Fluorides N-substituted Pyrroles Thiazoles Enolates Polyamines Carboxylic Acids Organofluorides indole 1,3-benzothiazole fluorobenzene substituted pyrrole benzene aryl halide n-substituted pyrrole aryl fluoride pyrrole azole thiazole polyamine carboxylic acid derivative enolate carboxylic acid organofluoride amine organohalogen organonitrogen compound logP 3.94 ALOGPS logS -4.5 ALOGPS Water Solubility 1.10e-02 g/l ALOGPS logP 4.3 ChemAxon IUPAC Name 2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid ChemAxon Traditional IUPAC Name {3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl}acetic acid ChemAxon Molecular Weight 376.352 ChemAxon Monoisotopic Weight 376.049332911 ChemAxon SMILES OC(=O)CN1C=C(CC2=NC3=C(S2)C(F)=CC(F)=C3F)C2=C1C=CC=C2 ChemAxon Molecular Formula C18H11F3N2O2S ChemAxon InChI InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25) ChemAxon InChIKey InChIKey=KYHVTMFADJNSGS-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 55.12 ChemAxon Refractivity 89.01 ChemAxon Polarizability 33.81 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 4.22 ChemAxon pKa (strongest basic) 1.45 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 157839 PubChem Substance 99443534 ChemSpider 138877 PDB 3NA BE0000747 Aldose reductase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aldose reductase Involved in oxidoreductase activity Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies AKR1B1 7q35 Cytoplasm None 6.99 35723.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:381 GenAtlas AKR1B1 GeneCards AKR1B1 GenBank Gene Database J04795 GenBank Protein Database 178487 UniProtKB P15121 UniProt Accession ALDR_HUMAN Aldehyde reductase AR EC 1.1.1.21 >Aldose reductase ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQE KLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKE FFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPA VNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKH NKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAL LSCTSHKDYPFHEEF >951 bp ATGGCAAGCCGTCTCCTGCTCAACAACGGCGCCAAGATGCCCATCCTGGGGTTGGGTACC TGGAAGTCCCCTCCAGGGCAGGTGACTGAGGCCGTGAAGGTGGCCATTGACGTCGGGTAC CGCCACATCGACTGTGCCCATGTGTACCAGAATGAGAATGAGGTGGGGGTGGCCATTCAG GAGAAGCTCAGGGAGCAGGTGGTGAAGCGTGAGGAGCTCTTCATCGTCAGCAAGCTGTGG TGCACGTACCATGAGAAGGGCCTGGTGAAAGGAGCCTGCCAGAAGACACTCAGCGACCTG AAGCTGGACTACCTGGACCTCTACCTTATTCACTGGCCGACTGGCTTTAAGCCTGGGAAG GAATTTTTCCCATTGGATGAGTCGGGCAATGTGGTTCCCAGTGACACCAACATTCTGGAC ACGTGGGCGGCCATGGAAGAGCTGGTGGATGAAGGGCTGGTGAAAGCTATTGGCATCTCC AACTTCAACCATCTCCAGGTGGAGATGATCTTAAACAAACCTGGCTTGAAGTATAAGCCT GCAGTTAACCAGATTGAGTGCCACCCATATCTCACTCAGGAGAAGTTAATCCAGTACTGC CAGTCCAAAGGCATCGTGGTGACCGCCTACAGCCCCCTCGGCTCTCCTGACAGGCCCTGG GCCAAGCCCGAGGACCCTTCTCTCCTGGAGGATCCCAGGATCAAGGCGATCGCAGCCAAG CACAATAAAACTACAGCCCAGGTCCTGATCCGGTTCCCCATGCAGAGGAACTTGGTGGTG ATCCCCAAGTCTGTGACACCAGAACGCATTGCTGAGAACTTTAAGGTCTTTGACTTTGAA CTGAGCAGCCAGGATATGACCACCTTACTCAGCTACAACAGGAACTGGAGGGTCTGTGCC TTGTTGAGCTGTACCTCCCACAAGGATTACCCCTTCCATGAAGAGTTTTGA PF00248 Aldo_ket_red function oxidoreductase activity function catalytic activity "
drug:{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID	" experimental This compound belongs to the benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-member ring with four carbon atoms, one nitrogen atom and one sulfur atom). Benzothiazoles Organic Compounds Heterocyclic Compounds Benzothiazoles Chlorobenzenes Pyrimidones Aryl Chlorides Hydropyrimidines Thiazoles Polyamines Enolates Carboxylic Acids Organochlorides chlorobenzene pyrimidone aryl chloride aryl halide benzene hydropyrimidine pyrimidine thiazole azole polyamine enolate carboxylic acid derivative carboxylic acid organohalogen amine organochloride organonitrogen compound logP 1.98 ALOGPS logS -4.5 ALOGPS Water Solubility 1.18e-02 g/l ALOGPS logP 1.43 ChemAxon IUPAC Name 2-{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}acetic acid ChemAxon Traditional IUPAC Name {3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl}acetic acid ChemAxon Molecular Weight 351.765 ChemAxon Monoisotopic Weight 351.00805422 ChemAxon SMILES OC(=O)CN1C=CC(=O)N(CC2=NC3=CC(Cl)=CC=C3S2)C1=O ChemAxon Molecular Formula C14H10ClN3O4S ChemAxon InChI InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21) ChemAxon InChIKey InChIKey=RQWICELTTDJODO-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 90.81 ChemAxon Refractivity 81.66 ChemAxon Polarizability 32.58 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.74 ChemAxon pKa (strongest basic) 2.3 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10450624 PubChem Substance 99443564 ChemSpider 8626041 PDB 47D BE0000747 Aldose reductase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aldose reductase Involved in oxidoreductase activity Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies AKR1B1 7q35 Cytoplasm None 6.99 35723.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:381 GenAtlas AKR1B1 GeneCards AKR1B1 GenBank Gene Database J04795 GenBank Protein Database 178487 UniProtKB P15121 UniProt Accession ALDR_HUMAN Aldehyde reductase AR EC 1.1.1.21 >Aldose reductase ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQE KLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKE FFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPA VNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKH NKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAL LSCTSHKDYPFHEEF >951 bp ATGGCAAGCCGTCTCCTGCTCAACAACGGCGCCAAGATGCCCATCCTGGGGTTGGGTACC TGGAAGTCCCCTCCAGGGCAGGTGACTGAGGCCGTGAAGGTGGCCATTGACGTCGGGTAC CGCCACATCGACTGTGCCCATGTGTACCAGAATGAGAATGAGGTGGGGGTGGCCATTCAG GAGAAGCTCAGGGAGCAGGTGGTGAAGCGTGAGGAGCTCTTCATCGTCAGCAAGCTGTGG TGCACGTACCATGAGAAGGGCCTGGTGAAAGGAGCCTGCCAGAAGACACTCAGCGACCTG AAGCTGGACTACCTGGACCTCTACCTTATTCACTGGCCGACTGGCTTTAAGCCTGGGAAG GAATTTTTCCCATTGGATGAGTCGGGCAATGTGGTTCCCAGTGACACCAACATTCTGGAC ACGTGGGCGGCCATGGAAGAGCTGGTGGATGAAGGGCTGGTGAAAGCTATTGGCATCTCC AACTTCAACCATCTCCAGGTGGAGATGATCTTAAACAAACCTGGCTTGAAGTATAAGCCT GCAGTTAACCAGATTGAGTGCCACCCATATCTCACTCAGGAGAAGTTAATCCAGTACTGC CAGTCCAAAGGCATCGTGGTGACCGCCTACAGCCCCCTCGGCTCTCCTGACAGGCCCTGG GCCAAGCCCGAGGACCCTTCTCTCCTGGAGGATCCCAGGATCAAGGCGATCGCAGCCAAG CACAATAAAACTACAGCCCAGGTCCTGATCCGGTTCCCCATGCAGAGGAACTTGGTGGTG ATCCCCAAGTCTGTGACACCAGAACGCATTGCTGAGAACTTTAAGGTCTTTGACTTTGAA CTGAGCAGCCAGGATATGACCACCTTACTCAGCTACAACAGGAACTGGAGGGTCTGTGCC TTGTTGAGCTGTACCTCCCACAAGGATTACCCCTTCCATGAAGAGTTTTGA PF00248 Aldo_ket_red function oxidoreductase activity function catalytic activity "
drug:{3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid	" experimental This compound belongs to the chalcones and dihydrochalcones. These are organic compounds containing 1,3-Diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar,or its derivatives formed by substitution. Chalcones and Dihydrochalcones Organic Compounds Phenylpropanoids and Polyketides Flavonoids Chalcones and Dihydrochalcones Alpha Amino Acid Esters Phenoxyacetic Acid Derivatives Benzyloxycarbonyls Phenylpropylamines Piperidinecarboxylic Acids Benzylethers N-Acylpiperidines Anisoles Alkyl Aryl Ethers Dicarboxylic Acids and Derivatives Tertiary Carboxylic Acid Amides Carboxylic Acid Esters Tertiary Amines Enolates Polyamines Dialkyl Ethers Carboxylic Acids alpha-amino acid ester phenoxyacetate phenylpropylamine benzyloxycarbonyl n-acyl-piperidine benzylether piperidinecarboxylic acid phenol ether anisole alkyl aryl ether benzene piperidine dicarboxylic acid derivative tertiary carboxylic acid amide tertiary amine carboxylic acid ester carboxamide group enolate ether carboxylic acid polyamine carboxylic acid derivative dialkyl ether organonitrogen compound amine logP 5.32 ALOGPS logS -5.9 ALOGPS Water Solubility 9.40e-04 g/l ALOGPS logP 5.7 ChemAxon IUPAC Name 2-{3-[(1S)-3-(3,4-dimethoxyphenyl)-1-{[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]carbonyloxy}propyl]phenoxy}acetic acid ChemAxon Traditional IUPAC Name 3-[(1S)-3-(3,4-dimethoxyphenyl)-1-{[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]carbonyloxy}propyl]phenoxyacetic acid ChemAxon Molecular Weight 693.7799 ChemAxon Monoisotopic Weight 693.314911351 ChemAxon SMILES CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(O)=O)=C1)C1=CC(OC)=C(OC)C(OC)=C1 ChemAxon Molecular Formula C38H47NO11 ChemAxon InChI InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29+,30-/m0/s1 ChemAxon InChIKey InChIKey=XCCRAOPQCACRFC-JBOQNHBVSA-N ChemAxon Polar Surface Area (PSA) 139.29 ChemAxon Refractivity 184.01 ChemAxon Polarizability 74.75 ChemAxon Rotatable Bond Count 18 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.44 ChemAxon pKa (strongest basic) -1.5 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936201 PubChem Substance 46506401 ChemSpider 5537 PDB AP1 BE0000695 Peptidyl-prolyl cis-trans isomerase FKBP1A Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peptidyl-prolyl cis-trans isomerase FKBP1A Posttranslational modification, protein turnover, chaperones May play a role in modulation of ryanodine receptor isoform-1 (RYR-1), a component of the calcium release channel of skeletal muscle sarcoplasmic reticulum. There are four molecules of FKBP12 per skeletal muscle RYR. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides FKBP1A 20p13 Cytoplasm None 8.48 11820.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3711 GenAtlas FKBP1A GeneCards FKBP1A GenBank Gene Database M34539 GenBank Protein Database 182628 UniProtKB P62942 UniProt Accession FKB1A_HUMAN 12 kDa FKBP EC 5.2.1.8 FKBP-12 Immunophilin FKBP12 Peptidyl-prolyl cis-trans isomerase PPIase Rotamase >FK506-binding protein 1A GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE >327 bp ATGGGAGTGCAGGTGGAAACCATCTCCCCAGGAGACGGGCGCACCTTCCCCAAGCGCGGC CAGACCTGCGTGGTGCACTACACCGGGATGCTTGAAGATGGAAAGAAATTTGATTCCTCC CGGGACAGAAACAAGCCCTTTAAGTTTATGCTAGGCAAGCAGGAGGTGATCCGAGGCTGG GAAGAAGGGGTTGCCCAGATGAGTGTGGGTCAGAGAGCCAAACTGACTATATCTCCAGAT TATGCCTATGGTGCCACTGGGCACCCAGGCATCATCCCACCACATGCCACTCTCGTCTTC GATGTGGAGCTTCTAAAACTGGAATGA PF00254 FKBP_C process physiological process process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process protein folding "
drug:{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone	" experimental This compound belongs to the benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Benzophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzophenones Diphenylmethanes Acetophenones Benzoyl Derivatives Phenol Ethers Alkyl Aryl Ethers Thiophenes Pyrrolidines Ketones Polyamines Dialkylamines Enolates acetophenone benzoyl phenol ether alkyl aryl ether pyrrolidine thiophene ketone secondary amine polyamine enolate ether secondary aliphatic amine carbonyl group amine organonitrogen compound logP 4.78 ALOGPS logS -5.8 ALOGPS Water Solubility 6.40e-04 g/l ALOGPS logP 4.8 ChemAxon IUPAC Name (2R)-2-(4-{[4-(thiophen-3-yl)phenyl]carbonyl}phenoxymethyl)pyrrolidine ChemAxon Traditional IUPAC Name (2R)-2-(4-{[4-(thiophen-3-yl)phenyl]carbonyl}phenoxymethyl)pyrrolidine ChemAxon Molecular Weight 363.473 ChemAxon Monoisotopic Weight 363.129299611 ChemAxon SMILES [H][C@]1(COC2=CC=C(C=C2)C(=O)C2=CC=C(C=C2)C2=CSC=C2)CCCN1 ChemAxon Molecular Formula C22H21NO2S ChemAxon InChI InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1 ChemAxon InChIKey InChIKey=VUWFJUJWAWMRQN-HXUWFJFHSA-N ChemAxon Polar Surface Area (PSA) 38.33 ChemAxon Refractivity 105.27 ChemAxon Polarizability 41.29 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 10.38 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 44129624 PubChem Substance 99443708 ChemSpider 24626134 PDB 798 BE0001680 Leukotriene A-4 hydrolase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Leukotriene A-4 hydrolase Amino acid transport and metabolism Hydrolyzes an epoxide moiety of leukotriene A4 (LTA-4) to form leukotriene B4 (LTB-4). The enzyme also has some peptidase activity LTA4H 12q22 Cytoplasm None 6.1 69286.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6710 GenAtlas LTA4H GeneCards LTA4H GenBank Gene Database U27293 GenBank Protein Database 976396 UniProtKB P09960 UniProt Accession LKHA4_HUMAN EC 3.3.2.6 Leukotriene A(4) hydrolase LTA-4 hydrolase >Leukotriene A-4 hydrolase MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDL TIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLT PEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETP DPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETES MLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISH SWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGET HPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSI TTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAK EDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWL RLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVT AMLVGKDLKVD >1836 bp ATGCCCGAGATAGTGGATACCTGTTCGTTGGCCTCTCCGGCTTCCGTCTGCCGGACCAAG CACCTGCACCTGCGCTGCAGCGTCGACTTTACTCGCCGGACGCTGACCGGGACTGCTGCT CTCACGGTCCAGTCTCAGGAGGACAATCTGCGCAGCCTGGTTTTGGATACAAAGGACCTT ACAATAGAAAAAGTAGTGATCAATGGACAAGAAGTCAAATATGCTCTTGGAGAAAGACAA AGTTACAAGGGATCGCCAATGGAAATCTCTCTTCCTATCGCTTTGAGCAAAAATCAAGAA ATTGTTATAGAAATTTCTTTTGAGACCTCTCCAAAATCTTCTGCTCTCCAGTGGCTCACT CCTGAACAGACTTCTGGGAAGGAACACCCATATCTCTTTAGTCAGTGCCAGGCCATCCAC TGCAGAGCAATCCTTCCTTGTCAGGACACTCCTTCTGTGAAATTAACCTATACTGCAGAG GTGTCTGTCCCTAAAGAACTGGTGGCACTTATGAGTGCTATTCGTGATGGAGAAACACCT GACCCAGAAGACCCAAGCAGGAAAATATACAAATTCATCCAAAAAGTTCCAATACCCTGC TACCTGATTGCTTTAGTTGTTGGAGCTTTAGAAAGCAGGCAAATTGGCCCAAGAACTTTG GTGTGGTCTGAGAAAGAGCAGGTGGAAAAGTCTGCTTATGAGTTTTCTGAGACTGAATCT ATGCTTAAAATAGCAGAAGATCTGGGAGGACCGTATGTATGGGGACAGTATGACCTATTG GTCCTGCCACCATCCTTCCCTTATGGTGGCATGGAGAATCCTTGCCTTACTTTTGTAACT CCTACTCTACTGGCAGGCGACAAGTCACTCTCCAATGTCATTGCACATGAAATATCTCAT AGCTGGACAGGGAATCTAGTGACCAACAAAACTTGGGATCACTTTTGGTTAAATGAGGGA CATACTGTGTACTTGGAACGCCACATTTGCGGACGATTGTTTGGTGAAAAGTTCAGACAT TTTAATGCTCTGGGAGGATGGGGAGAACTACAGAATTCGGTAAAGACATTTGGGGAGACA CATCCTTTCACCAAACTTGTGGTTGATCTGACAGATATAGACCCTGATGTAGCTTATTCT TCAGTTCCCTATGAGAAGGGCTTTGCTTTACTTTTTTACCTTGAACAACTGCTTGGAGGA CCAGAGATTTTCCTAGGATTCTTAAAAGCTTATGTTGAGAAGTTTTCCTATAAGAGCATA ACTACTGATGACTGGAAGGATTTCCTGTATTCCTATTTTAAAGATAAGGTTGATGTTCTC AATCAAGTTGATTGGAATGCCTGGCTCTACTCTCCTGGACTGCCTCCCATAAAGCCCAAT TATGATATGACTCTGACAAATGCTTGTATTGCCTTAAGTCAAAGATGGATTACTGCCAAA GAAGATGATTTAAATTCATTCAATGCCACAGACCTGAAGGATCTCTCTTCTCATCAATTG AATGAGTTTTTAGCACAGACGCTCCAGAGGGCACCTCTTCCATTGGGGCACATAAAGCGA ATGCAAGAGGTGTACAACTTCAATGCCATTAACAATTCTGAAATACGATTCAGATGGCTG CGGCTCTGCATTCAATCCAAGTGGGAGGACGCAATTCCTTTGGCGCTAAAGATGGCAACT GAACAAGGAAGAATGAAGTTTACCCGGCCCTTATTCAAGGATCTTGCTGCCTTTGACAAA TCCCATGATCAAGCTGTCCGAACCTACCAAGAGCACAAAGCAAGCATGCATCCCGTGACT GCAATGCTGGTGGGGAAAGACTTAAAAGTGGATTAA PF01433 Peptidase_M1 PF09127 Leuk-A4-hydro_C function membrane alanyl aminopeptidase activity function ion binding function cation binding function transition metal ion binding function zinc ion binding function binding function peptidase activity function catalytic activity function metallopeptidase activity function hydrolase activity function metalloexopeptidase activity process macromolecule metabolism process protein metabolism process cellular protein metabolism process physiological process process proteolysis process metabolism "
drug:{4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid	" experimental This compound belongs to the lignans and norlignans. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. Lignans and Norlignans Organic Compounds Lignans and Norlignans Amphetamines and Derivatives Benzotriazoles Benzothiazoles Phenylpropenes Styrenes Triazoles Thiazoles Organic Phosphonic Acids Polyamines Organofluorides Alkyl Fluorides amphetamine or derivative benzotriazole 1,3-benzothiazole phenylpropene styrene benzene azole thiazole 1,2,3-triazole phosphonic acid phosphonic acid derivative polyamine organofluoride organohalogen amine alkyl halide alkyl fluoride organonitrogen compound logP 5.46 ALOGPS logS -5.2 ALOGPS Water Solubility 4.10e-03 g/l ALOGPS logP 5.84 ChemAxon IUPAC Name ({4-[(2S,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-1,2,3-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid ChemAxon Traditional IUPAC Name {4-[(2S,4E)-2-(1,3-benzothiazol-2-yl)-2-(1,2,3-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}difluoromethylphosphonic acid ChemAxon Molecular Weight 602.591 ChemAxon Monoisotopic Weight 602.135304298 ChemAxon SMILES C(=C/C1=CC=CC=C1)\C[C@](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)(C1=NC2=C(C=CC=C2)S1)N1N=NC2=C1C=CC=C2 ChemAxon Molecular Formula C31H25F2N4O3PS ChemAxon InChI InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m0/s1 ChemAxon InChIKey InChIKey=GBLDYRVJENYQNH-GHGCAVAYSA-N ChemAxon Polar Surface Area (PSA) 101.13 ChemAxon Refractivity 169.77 ChemAxon Polarizability 59.59 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 0.72 ChemAxon pKa (strongest basic) 2.02 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 6 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 21145368 PubChem Substance 46508576 PDB P90 BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function protein tyrosine phosphatase activity function hydrolase activity function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification process physiological process "
drug:{4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID	" experimental This compound belongs to the naphthalenecarboxylic acids. These are compounds containing a napthalene moiety with a ring carbon which bears a carboxylic acid group. Naphthalenecarboxylic Acids Organic Compounds Benzenoids Acenes and Derivatives Naphthalenes Alpha Amino Acids and Derivatives Benzoic Acid Esters Tricarboxylic Acids and Derivatives Benzylethers Benzoyl Derivatives Sulfonamides Carboxylic Acid Esters Carboxylic Acid Amides Polyamines Dialkyl Ethers Enolates Carboxylic Acids alpha-amino acid or derivative benzoate ester benzylether benzoic acid or derivative tricarboxylic acid derivative benzoyl benzene sulfonic acid derivative sulfonamide carboxylic acid ester carboxamide group enolate carboxylic acid dialkyl ether carboxylic acid derivative polyamine ether organonitrogen compound amine logP 0.69 ALOGPS logS -3.6 ALOGPS Water Solubility 9.25e-02 g/l ALOGPS logP 0.62 ChemAxon IUPAC Name 2-{[2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazol-4-yl]carbonyloxy}acetic acid ChemAxon Traditional IUPAC Name {[2-(carboxymethyl)-1,3,3-trioxo-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazol-4-yl]carbonyloxy}acetic acid ChemAxon Molecular Weight 393.325 ChemAxon Monoisotopic Weight 393.015451645 ChemAxon SMILES OC(=O)COC(=O)C1=C2C(C(=O)N(CC(O)=O)S2(=O)=O)=C2C=CC=CC2=C1 ChemAxon Molecular Formula C16H11NO9S ChemAxon InChI InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21) ChemAxon InChIKey InChIKey=IXLBOIRSEDMRPI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 155.35 ChemAxon Refractivity 87.94 ChemAxon Polarizability 35.36 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.5 ChemAxon pKa (strongest basic) -7 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 11494891 PubChem Substance 99444470 ChemSpider 9669697 PDB ITA BE0000747 Aldose reductase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aldose reductase Involved in oxidoreductase activity Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies AKR1B1 7q35 Cytoplasm None 6.99 35723.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:381 GenAtlas AKR1B1 GeneCards AKR1B1 GenBank Gene Database J04795 GenBank Protein Database 178487 UniProtKB P15121 UniProt Accession ALDR_HUMAN Aldehyde reductase AR EC 1.1.1.21 >Aldose reductase ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQE KLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKE FFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPA VNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKH NKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAL LSCTSHKDYPFHEEF >951 bp ATGGCAAGCCGTCTCCTGCTCAACAACGGCGCCAAGATGCCCATCCTGGGGTTGGGTACC TGGAAGTCCCCTCCAGGGCAGGTGACTGAGGCCGTGAAGGTGGCCATTGACGTCGGGTAC CGCCACATCGACTGTGCCCATGTGTACCAGAATGAGAATGAGGTGGGGGTGGCCATTCAG GAGAAGCTCAGGGAGCAGGTGGTGAAGCGTGAGGAGCTCTTCATCGTCAGCAAGCTGTGG TGCACGTACCATGAGAAGGGCCTGGTGAAAGGAGCCTGCCAGAAGACACTCAGCGACCTG AAGCTGGACTACCTGGACCTCTACCTTATTCACTGGCCGACTGGCTTTAAGCCTGGGAAG GAATTTTTCCCATTGGATGAGTCGGGCAATGTGGTTCCCAGTGACACCAACATTCTGGAC ACGTGGGCGGCCATGGAAGAGCTGGTGGATGAAGGGCTGGTGAAAGCTATTGGCATCTCC AACTTCAACCATCTCCAGGTGGAGATGATCTTAAACAAACCTGGCTTGAAGTATAAGCCT GCAGTTAACCAGATTGAGTGCCACCCATATCTCACTCAGGAGAAGTTAATCCAGTACTGC CAGTCCAAAGGCATCGTGGTGACCGCCTACAGCCCCCTCGGCTCTCCTGACAGGCCCTGG GCCAAGCCCGAGGACCCTTCTCTCCTGGAGGATCCCAGGATCAAGGCGATCGCAGCCAAG CACAATAAAACTACAGCCCAGGTCCTGATCCGGTTCCCCATGCAGAGGAACTTGGTGGTG ATCCCCAAGTCTGTGACACCAGAACGCATTGCTGAGAACTTTAAGGTCTTTGACTTTGAA CTGAGCAGCCAGGATATGACCACCTTACTCAGCTACAACAGGAACTGGAGGGTCTGTGCC TTGTTGAGCTGTACCTCCCACAAGGATTACCCCTTCCATGAAGAGTTTTGA PF00248 Aldo_ket_red function catalytic activity function oxidoreductase activity "
drug:{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID	" experimental This compound belongs to the sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. Sulfanilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Sulfanilides Organic Sulfites Organic Sulfuric Acids and Derivatives Oxadiazoles Polyamines organic sulfite oxadiazole azole sulfuric acid derivative polyamine amine organonitrogen compound logP 2.54 ALOGPS logS -3.9 ALOGPS Water Solubility 5.37e-02 g/l ALOGPS logP 2.2 ChemAxon IUPAC Name N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid ChemAxon Traditional IUPAC Name N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid ChemAxon Molecular Weight 455.487 ChemAxon Monoisotopic Weight 455.126339497 ChemAxon SMILES CC1=NC(=NO1)C(CC1=CC=CC=C1)(CC1=CC=C(NS(O)(=O)=O)C=C1)C1=NOC(C)=N1 ChemAxon Molecular Formula C21H21N5O5S ChemAxon InChI InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29) ChemAxon InChIKey InChIKey=SXDBFKLPNPUPRI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 144.24 ChemAxon Refractivity 128.06 ChemAxon Polarizability 45.48 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) -1.6 ChemAxon pKa (strongest basic) -1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon ChEBI 40118 PubChem Compound 6914661 PubChem Substance 99443598 ChemSpider 5290539 PDB 4UN BE0003769 Receptor-type tyrosine-protein phosphatase beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Receptor-type tyrosine-protein phosphatase beta Involved in protein binding Protein tyrosine phosphate + H(2)O = protein tyrosine + phosphate PTPRB 12q15-q21 Membrane 1622-1642 7.72 224266.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9665 GeneCards PTPRB GenBank Gene Database X54131 GenBank Protein Database 35788 UniProtKB P23467 UniProt Accession PTPRB_HUMAN Protein-tyrosine phosphatase beta R-PTP-beta >Receptor-type tyrosine-protein phosphatase beta MLSHGAGLALWITLSLLQTGLAEPERCNFTLAESKASSHSVSIQWRILGSPCNFSLIYSS DTLGAALCPTFRIDNTTYGCNLQDLQAGTIYNFKIISLDEERTVVLQTDPLPPARFGVSK EKTTSTGLHVWWTPSSGKVTSYEVQLFDENNQKIQGVQIQESTSWNEYTFFNLTAGSKYN IAITAVSGGKRSFSVYTNGSTVPSPVKDIGISTKANSLLISWSHGSGNVERYRLMLMDKG ILVHGGVVDKHATSYAFHGLSPGYLYNLTVMTEAAGLQNYRWKLVRTAPMEVSNLKVTND GSLTSLKVKWQRPPGNVDSYNITLSHKGTIKESRVLAPWITETHFKELVPGRLYQVTVSC VSGELSAQKMAVGRTFPDKVANLEANNNGRMRSLVVSWSPPAGDWEQYRILLFNDSVVLL NITVGKEETQYVMDDTGLVPGRQYEVEVIVESGNLKNSERCQGRTVPLAVLQLRVKHANE TSLSIMWQTPVAEWEKYIISLADRDLLLIHKSLSKDAKEFTFTDLVPGRKYMATVTSISG DLKNSSSVKGRTVPAQVTDLHVANQGMTSSLFTNWTQAQGDVEFYQVLLIHENVVIKNES ISSETSRYSFHSLKSGSLYSVVVTTVSGGISSRQVVVEGRTVPSSVSGVTVNNSGRNDYL SVSWLVAPGDVDNYEVTLSHDGKVVQSLVIAKSVRECSFSSLTPGRLYTVTITTRSGKYE NHSFSQERTVPDKVQGVSVSNSARSDYLRVSWVHATGDFDHYEVTIKNKNNFIQTKSIPK SENECVFVQLVPGRLYSVTVTTKSGQYEANEQGNGRTIPEPVKDLTLRNRSTEDLHVTWS GANGDVDQYEIQLLFNDMKVFPPFHLVNTATEYRFTSLTPGRQYKILVLTISGDVQQSAF IEGFTVPSAVKNIHISPNGATDSLTVNWTPGGGDVDSYTVSAFRHSQKVDSQTIPKHVFE HTFHRLEAGEQYQIMIASVSGSLKNQINVVGRTVPASVQGVIADNAYSSYSLIVSWQKAA GVAERYDILLLTENGILLRNTSEPATTKQHKFEDLTPGKKYKIQILTVSGGLFSKEAQTE GRTVPAAVTDLRITENSTRHLSFRWTASEGELSWYNIFLYNPDGNLQERAQVDPLVQSFS FQNLLQGRMYKMVIVTHSGELSNESFIFGRTVPASVSHLRGSNRNTTDSLWFNWSPASGD FDFYELILYNPNGTKKENWKDKDLTEWRFQGLVPGRKYVLWVVTHSGDLSNKVTAESRTA PSPPSLMSFADIANTSLAITWKGPPDWTDYNDFELQWLPRDALTVFNPYNNRKSEGRIVY GLRPGRSYQFNVKTVSGDSWKTYSKPIFGSVRTKPDKIQNLHCRPQNSTAIACSWIPPDS DFDGYSIECRKMDTQEVEFSRKLEKEKSLLNIMMLVPHKRYLVSIKVQSAGMTSEVVEDS TITMIDRPPPPPPHIRVNEKDVLISKSSINFTVNCSWFSDTNGAVKYFTVVVREADGSDE LKPEQQHPLPSYLEYRHNASIRVYQTNYFASKCAENPNSNSKSFNIKLGAEMESLGGKRD PTQQKFCDGPLKPHTAYRISIRAFTQLFDEDLKEFTKPLYSDTFFSLPITTESEPLFGAI EGVSAGLFLIGMLVAVVALLICRQKVSHGRERPSARLSIRRDRPLSVHLNLGQKGNRKTS CPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYD ATRVKLSNVDDDPCSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVM VTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEEQLDAHRLI RHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRI LQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRARKLRSEQENPLFPI YENVNPEYHRDPVYSRH >5994 bp ATGCTGAGCCATGGAGCCGGGTTGGCCTTGTGGATCACACTGAGCCTGCTGCAGACTGGA CTGGCGGAGCCAGAGAGATGTAACTTCACCCTGGCGGAGTCCAAGGCCTCCAGCCATTCT GTGTCTATCCAGTGGAGAATTTTGGGCTCACCCTGTAACTTTAGCCTCATCTATAGCAGT GACACCCTGGGGGCCGCGTTGTGCCCTACCTTTCGGATAGACAACACCACATACGGATGT AACCTTCAAGATTTACAAGCAGGAACCATCTATAACTTCAAGATTATTTCTCTGGATGAA GAGAGAACTGTGGTCTTGCAAACAGATCCTTTACCTCCTGCTAGGTTTGGAGTCAGTAAA GAGAAGACGACTTCAACCGGCTTGCATGTTTGGTGGACTCCTTCTTCCGGAAAAGTCACC TCATATGAGGTGCAATTATTTGATGAAAATAACCAAAAGATACAGGGGGTTCAAATTCAA GAAAGTACTTCATGGAATGAATACACTTTTTTCAATCTCACTGCTGGTAGTAAATACAAT ATTGCCATCACAGCTGTTTCTGGAGGAAAACGTTCTTTTTCAGTTTATACCAATGGATCA ACAGTGCCATCTCCAGTGAAAGATATTGGTATTTCCACAAAAGCCAATTCTCTCCTGATT TCCTGGTCCCATGGTTCTGGGAATGTGGAACGATACCGGCTGATGCTAATGGATAAAGGG ATCCTAGTTCATGGCGGTGTTGTGGACAAACATGCTACTTCCTATGCTTTTCACGGGCTG TCCCCTGGCTACCTCTACAACCTCACTGTTATGACTGAGGCTGCAGGGCTGCAAAACTAC AGGTGGAAACTAGTCAGGACAGCCCCCATGGAAGTCTCAAATCTGAAGGTGACAAATGAT GGCAGTTTGACCTCTCTAAAAGTCAAATGGCAAAGACCTCCTGGAAATGTGGATTCTTAC AATATCACCCTGTCTCACAAAGGGACCATCAAGGAATCCAGAGTATTAGCACCTTGGATT ACTGAAACTCACTTTAAAGAGTTAGTCCCCGGTCGACTTTATCAAGTTACTGTCAGCTGT GTCTCTGGTGAACTGTCTGCTCAGAAGATGGCAGTGGGCAGAACATTTCCAGACAAAGTT GCAAACCTGGAGGCAAACAATAATGGCAGGATGAGGTCTCTTGTAGTGAGCTGGTCGCCC CCTGCTGGAGACTGGGAGCAGTATCGGATCCTACTCTTCAATGATTCTGTGGTGCTGCTC AACATCACTGTGGGAAAGGAAGAAACACAGTATGTCATGGATGACACGGGGCTCGTACCG GGAAGACAGTATGAGGTGGAAGTCATTGTTGAGAGTGGAAATTTGAAGAATTCTGAGCGT TGCCAAGGCAGGACAGTCCCCCTGGCTGTCCTCCAGCTTCGTGTCAAACATGCCAATGAA ACCTCACTGAGTATCATGTGGCAGACCCCTGTAGCAGAATGGGAGAAATACATCATTTCC CTAGCTGACAGAGACCTCTTACTGATCCACAAGTCACTCTCCAAAGATGCCAAAGAATTC ACTTTTACTGACCTGGTGCCTGGACGAAAATACATGGCTACAGTCACCAGTATTAGTGGA GACTTAAAAAATTCCTCTTCAGTAAAAGGAAGAACAGTGCCTGCCCAAGTGACTGACTTG CATGTGGCCAACCAAGGAATGACCAGTAGTCTGTTTACTAACTGGACCCAGGCACAAGGA GACGTAGAATTTTACCAAGTCTTACTGATCCATGAAAATGTGGTCATTAAAAATGAAAGC ATCTCCAGTGAGACCAGCAGATACAGCTTCCACTCTCTCAAGTCCGGCAGCCTGTACTCC GTGGTGGTAACAACAGTGAGTGGAGGGATCTCTTCCCGACAAGTGGTTGTGGAGGGAAGA ACAGTCCCTTCCAGTGTGAGTGGAGTAACGGTGAACAATTCCGGTCGTAATGACTACCTC AGCGTTTCCTGGCTCGTGGCGCCCGGAGATGTGGATAACTATGAGGTAACATTGTCTCAT GACGGCAAGGTGGTTCAGTCCCTTGTCATTGCCAAGTCTGTCAGAGAATGTTCCTTCAGC TCCCTCACCCCAGGCCGCCTCTACACCGTGACCATAACTACAAGGAGTGGCAAGTATGAA AATCACTCCTTCAGCCAAGAGCGGACAGTGCCTGACAAAGTCCAGGGAGTCAGTGTTAGC AACTCAGCCAGGAGTGACTATTTAAGGGTATCCTGGGTGCATGCCACTGGAGACTTTGAT CACTATGAAGTCACCATTAAAAACAAAAACAACTTCATTCAAACTAAAAGCATTCCCAAG TCAGAAAACGAATGTGTATTTGTTCAGCTAGTCCCTGGACGGTTGTACAGTGTCACTGTT ACTACAAAAAGTGGACAATATGAAGCCAATGAACAAGGGAATGGGAGAACAATTCCAGAG CCTGTTAAGGATCTAACATTGCGCAACAGGAGCACTGAGGACTTGCATGTGACTTGGTCA GGAGCTAATGGGGATGTCGACCAATATGAGATCCAGCTGCTCTTCAATGACATGAAAGTA TTTCCTCCTTTTCACCTTGTAAATACCGCAACCGAGTATCGATTTACTTCCCTAACACCA GGCCGCCAATACAAAATTCTTGTCTTGACGATTAGCGGGGATGTACAGCAGTCAGCCTTC ATTGAGGGCTTCACAGTTCCTAGTGCTGTCAAAAATATTCACATTTCTCCCAATGGAGCA ACAGATAGCCTGACGGTGAACTGGACTCCTGGTGGGGGAGACGTTGATTCCTACACGGTG TCGGCATTCAGGCACAGTCAAAAGGTTGACTCTCAGACTATTCCCAAGCACGTCTTTGAG CACACGTTCCACAGACTGGAGGCCGGGGAGCAGTACCAGATCATGATTGCCTCAGTCAGC GGGTCCCTGAAGAATCAGATAAATGTGGTTGGGCGGACAGTTCCAGCATCTGTCCAAGGA GTAATTGCAGACAATGCATACAGCAGTTATTCCTTAATAGTAAGTTGGCAAAAAGCTGCT GGTGTGGCAGAAAGATATGATATCCTGCTTCTAACTGAAAATGGAATCCTTCTGCGCAAC ACATCAGAGCCAGCCACCACTAAGCAACACAAATTTGAAGATCTAACACCAGGCAAGAAA TACAAGATACAGATCCTAACTGTCAGTGGAGGCCTCTTTAGCAAGGAAGCCCAGACTGAA GGCCGAACAGTCCCAGCAGCTGTCACCGACCTGAGGATCACAGAGAACTCCACCAGGCAC CTGTCCTTCCGCTGGACCGCCTCAGAGGGGGAGCTCAGCTGGTACAACATCTTTTTGTAC AACCCAGATGGGAATCTCCAGGAGAGAGCTCAAGTTGACCCACTAGTCCAGAGCTTCTCT TTCCAGAACTTGCTACAAGGCAGAATGTACAAGATGGTGATTGTAACTCACAGTGGGGAG CTGTCTAATGAGTCTTTCATATTTGGTAGAACAGTCCCAGCCTCTGTGAGTCATCTCAGG GGGTCCAATCGGAACACGACAGACAGCCTTTGGTTCAACTGGAGTCCAGCCTCTGGGGAC TTTGACTTTTATGAGCTGATTCTCTATAATCCCAATGGCACAAAGAAGGAAAACTGGAAA GACAAGGACCTGACGGAGTGGCGGTTTCAAGGCCTTGTTCCTGGAAGGAAGTACGTGCTG TGGGTGGTAACTCACAGTGGAGATCTCAGCAATAAAGTCACAGCGGAGAGCAGAACAGCT CCAAGTCCTCCCAGTCTTATGTCATTTGCTGACATTGCAAACACATCCTTGGCCATCACG TGGAAAGGGCCCCCAGACTGGACAGACTACAACGACTTTGAGCTGCAGTGGTTGCCCAGA GATGCACTTACTGTCTTCAACCCCTACAACAACAGAAAATCAGAAGGACGCATTGTGTAT GGTCTTCGTCCAGGGAGATCCTATCAATTCAACGTCAAGACTGTCAGTGGTGATTCCTGG AAAACTTACAGCAAACCAATTTTTGGATCTGTGAGGACAAAGCCTGACAAGATACAAAAC CTGCATTGCCGGCCTCAGAACTCCACGGCCATTGCCTGTTCTTGGATCCCTCCTGATTCT GACTTTGATGGTTATAGTATTGAATGCCGGAAAATGGACACCCAAGAAGTTGAGTTTTCC AGAAAGCTGGAGAAAGAAAAATCTCTGCTCAACATCATGATGCTAGTGCCCCATAAGAGG TACCTGGTGTCCATCAAAGTGCAGTCGGCCGGCATGACCAGCGAGGTGGTTGAAGACAGC ACTATCACAATGATAGACCGCCCCCCTCCTCCACCCCCACACATTCGTGTGAATGAAAAG GATGTGCTAATTAGCAAGTCTTCCATCAACTTTACTGTCAACTGCAGCTGGTTCAGCGAC ACCAATGGAGCTGTGAAATACTTCACAGTGGTGGTGAGAGAGGCTGATGGCAGTGATGAG CTGAAGCCAGAACAGCAGCACCCTCTCCCTTCCTACCTGGAGTACAGGCACAATGCCTCC ATTCGGGTGTATCAGACTAATTATTTTGCCAGCAAATGTGCCGAAAATCCTAACAGCAAC TCCAAGAGTTTTAACATTAAGCTTGGAGCAGAGATGGAGAGCTTAGGTGGAAAACGCGAT CCCACTCAGCAAAAATTCTGTGATGGACCACTGAAGCCACACACTGCCTACAGAATCAGC ATTCGAGCTTTTACACAGCTCTTTGATGAGGACCTGAAGGAATTCACAAAGCCACTCTAT TCAGACACATTTTTTTCTTTACCCATCACTACTGAATCAGAGCCCTTGTTTGGAGCTATT GAAGGTGTGAGTGCTGGTCTGTTTTTAATTGGCATGCTAGTGGCTGTTGTTGCCTTATTG ATCTGCAGACAGAAAGTGAGCCATGGTCGAGAAAGACCCTCTGCCCGTCTGAGCATTCGT AGGGATCGACCATTATCTGTCCACTTAAACCTGGGCCAGAAAGGTAACCGGAAAACTTCT TGTCCAATAAAAATAAATCAGTTTGAAGGGCATTTCATGAAGCTACAGGCTGACTCCAAC TACCTTCTATCCAAGGAATACGAGGAGTTAAAAGACGTGGGCCGAAACCAGTCATGTGAC ATTGCACTCTTGCCGGAGAATAGAGGGAAAAATCGATACAACAATATATTGCCCTATGAT GCCACGCGAGTGAAGCTCTCCAATGTAGATGATGATCCTTGCTCTGACTACATCAATGCC AGCTACATCCCTGGCAACAACTTCAGAAGAGAATACATTGTCACTCAGGGACCGCTTCCT GGCACCAAGGATGACTTCTGGAAAATGGTGTGGGAACAAAACGTTCACAACATCGTCATG GTGACCCAGTGTGTTGAGAAGGGCCGAGTAAAGTGTGACCATTACTGGCCAGCGGACCAG GATTCCCTCTACTATGGGGACCTCATCCTGCAGATGCTCTCAGAGTCCGTCCTGCCTGAG TGGACCATCCGGGAGTTTAAGATATGCGGTGAGGAACAGCTTGATGCACACAGACTCATC CGCCACTTTCACTATACGGTGTGGCCAGACCATGGAGTCCCAGAAACCACCCAGTCTCTG ATCCAGTTTGTGAGAACTGTCAGGGACTACATCAACAGAAGCCCGGGTGCTGGGCCCACT GTGGTGCACTGCAGTGCTGGTGTGGGTAGGACTGGAACCTTTATTGCATTGGACCGAATC CTCCAGCAGTTAGACTCCAAAGACTCTGTGGACATTTATGGAGCAGTGCACGACCTAAGA CTTCACAGGGTTCACATGGTCCAGACTGAGTGTCAGTATGTCTACCTACATCAGTGTGTA AGAGATGTCCTCAGAGCAAGAAAGCTACGGAGTGAACAAGAAAACCCCTTGTTTCCAATC TATGAAAATGTGAATCCAGAGTATCACAGAGATCCAGTCTATTCAAGGCATTGA PF00041 fn3 PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process biopolymer metabolism process biopolymer modification process protein modification process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism "
drug:{4-[2-Acetylamino-2-(3-Carbamoyl-2-Cyclohexylmethoxy-6,7,8,9-Tetrahydro-5h-Benzocyclohepten-5ylcarbamoyl)-Ethyl]-2-Phosphono-Phenyl}-Phosphonic Acid	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Phenylpropylamines Salicylic Acid and Derivatives Amphetamines and Derivatives Benzamides Benzoyl Derivatives Phenol Ethers Alkyl Aryl Ethers Organic Phosphonic Acids Organic Phosphines and Derivatives Secondary Carboxylic Acid Amides Primary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates salicylic acid or derivative amphetamine or derivative phenylpropylamine benzamide phenol ether benzoyl alkyl aryl ether benzene phosphonic acid derivative phosphonic acid secondary carboxylic acid amide primary carboxylic acid amide carboxamide group phosphine polyamine carboxylic acid ether enolate amine organonitrogen compound logP 1.25 ALOGPS logS -4.8 ALOGPS Water Solubility 1.01e-02 g/l ALOGPS logP 0.54 ChemAxon IUPAC Name {4-[(2S)-2-{[(5R)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenyl}phosphonic acid ChemAxon Traditional IUPAC Name 4-[(2S)-2-{[(5R)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenylphosphonic acid ChemAxon Molecular Weight 665.6082 ChemAxon Monoisotopic Weight 665.226717571 ChemAxon SMILES CC(=O)N[C@@H](CC1=CC=C(C(=C1)P(O)(O)=O)P(O)(O)=O)C(=O)N[C@@H]1CCCCC2=CC(OCC3CCCCC3)=C(C=C12)C(N)=O ChemAxon Molecular Formula C30H41N3O10P2 ChemAxon InChI InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25+/m1/s1 ChemAxon InChIKey InChIKey=SPSGYTWOIGAABK-RPBOFIJWSA-N ChemAxon Polar Surface Area (PSA) 225.58 ChemAxon Refractivity 166.34 ChemAxon Polarizability 67.14 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 7 ChemAxon pKa (strongest acidic) 1.27 ChemAxon pKa (strongest basic) -1.1 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 9896036 PubChem Substance 46506466 ChemSpider 2123 PDB CC1 BE0000842 Tyrosine-protein kinase Lck Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Tyrosine-protein kinase Lck Involved in protein kinase activity Tyrosine kinase that plays an essential role for the selection and maturation of developing T-cell in the thymus and in mature T-cell function. Is constitutively associated with the cytoplasmic portions of the CD4 and CD8 surface receptors and plays a key role in T-cell antigen receptor(TCR)-linked signal transduction pathways. Association of the TCR with a peptide antigen-bound MHC complex facilitates the interaction of CD4 and CD8 with MHC class II and class I molecules, respectively, and thereby recruits the associated LCK to the vicinity of the TCR/CD3 complex. LCK then phosphorylates tyrosines residues within the immunoreceptor tyrosines-based activation motifs (ITAMs) in the cytoplasmic tails of the TCRgamma chains and CD3 subunits, initiating the TCR/CD3 signaling pathway. In addition, contributes to signaling by other receptor molecules. Associates directly with the cytoplasmic tail of CD2, and upon engagement of the CD2 molecule, LCK undergoes hyperphosphorylation and activation. Also plays a role in the IL2 receptor-linked signaling pathway that controls T-cell proliferative response. Binding of IL2 to its receptor results in increased activity of LCK. Is expressed at all stages of thymocyte development and is required for the regulation of maturation events that are governed by both pre-TCR and mature alpha beta TCR LCK 1p34.3 Cytoplasm. Cell membrane; lipid-anchor; cytoplasmic side. Present in lipid rafts in an unactive form None 5.03 57870.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:6524 GenAtlas LCK GeneCards LCK GenBank Gene Database X05027 GenBank Protein Database 36808 UniProtKB P06239 UniProt Accession LCK_HUMAN EC 2.7.10.2 LSK Lymphocyte cell-specific protein-tyrosine kinase p56-LCK T cell- specific protein-tyrosine kinase >Proto-oncogene tyrosine-protein kinase LCK GCGCSSHPEDDWMENIDVCENCHYPIVPLDGKGTLLIRNGSEVRDPLVTYEGSNPPASPL QDNLVIALHSYEPSHDGDLGFEKGEQLRILEQSGEWWKAQSLTTGQEGFIPFNFVAKANS LEPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHY KIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQTQKPQKPWWEDEWEVP RETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLV RLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYI HRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKS DVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERP EDRPTFDYLRSVLEDFFTATEGQYQPQP >1524 bp ATGGGCTGTGGCTGCAGCTCACACCCGGAAGATGACTGGATGGAAAACATCGATGTGTGT GAGAACTGCCATTATCCCATAGTCCCACTGGATGGCAAGGGCACGCTGCTCATCCGAAAT GGCTCTGAGGTGCGGGACCCACTGGTTACCTACGAAGGCTCCAATCCGCCGGCTTCCCCA CTGCAAGACAACCTGGTTATCGCTCTGCACAGCTATGAGCCCTCTCACGACGGAGATCTG GGCTTTGAGAAGGGGGAACAGCTCCGCATCCTGGAGCAGAGCGGCGAGTGGTGGAAGGCG CAGTCCCTGACCACGGGCCAGGAAGGCTTCATCCCCTTCAATTTTGTGGCCAAAGCGAAC AGCCTGGAGCCCGAACCCTGGTTCTTCAAGAACCTGAGCCGCAAGGACGCGGAGCGGCAG CTCCTGGCGCCCGGGAACACTCACGGCTCCTTCCTCATCCGGGAGAGCGAGAGCACCGCG GGATCGTTTTCACTGTCGGTCCGGGACTTCGACCAGAACCAGGGAGAGGTGGTGAAACAT TACAAGATCCGTAATCTGGACAACGGTGGCTTCTACATCTCCCCTCGAATCACTTTTCCC GGCCTGCATGAACTGGCCTCCGCCATTACACCAATCGCTTCAGATGGGCTGTGCACACGG TTGAGCCGCCCCTGCCAGACCCAGAAGCCCCAGAAGCCGTGGTGGGAGGACGAGTGGGAG GTTCCCAGGGAGACGCTGAAGCTGGTGGAGCGGCTGGGGGCTGGACAGTTCGGGAGGTGT GGATGGGGTACTACAACGGGCACAACGAAGGTGGCGGTGAAGAGCCTGAAGCAGGGCAGC ATGTCCGCCGGACGCCTTCCTGCCGAGGCCAACCTCATGAAGCAGCTGCAACACCAGCGG CTGGTTCGGCTCTACGCTGTGGTCACCCAGGAGCCCATCTACATCATCACTGAATACATG GAGAATGGGAGTCTAGTGGATTTTCTCAAGACCCCTTCAGGCATCAAGTTGACCATCAAC AAACTCCTGGACATGGCAGCCCAAATTGCAGAAGGCATGGCATTCATTGAAGAGCGGAAT TATATTCATCGTGACCTTCGGGCTGCCAACATTCTGGTGTCTGACACCCTGAGCTGCAAG ATTGCAGACTTTGGCCTAGCACGCCTCATTGAGGACAACGAGTACACAGCCAGGGAGGGG GCCAAGTTTCCCATTAAGTGGACAGCGCCAGAAGCCATTAACTACGGGACATTCACCATC AAGTCAGATGTGTGGTCTTTTGGGATCCTGCTGACGGAAATTGTCACCCACGGCCGCATC CCTTACCCAGGGATGACCAACCCGGAGGTGATTCAGAACCTGGAGCGAGGCTACCGCATG GTGCGCCCTGACAACTGTCCAGAGGAGCTGTACCAACTCATGAGGCTGTGCTGGAAGGAG CGCCCAGAGGACCGGCCCACCTTTGACTACCTGCGCAGTGTGCTGGAGGACTTCTTCACG GCCACAGAGGGCAGTACAGCCTAG PF07714 Pkinase_Tyr PF00017 SH2 PF00018 SH3_1 function transferase activity, transferring phosphorus-containing groups function kinase activity function nucleotide binding function protein kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function catalytic activity function protein-tyrosine kinase activity function ATP binding process biopolymer modification process protein modification process intracellular signaling cascade process protein amino acid phosphorylation process physiological process process cellular process process cell communication process metabolism process signal transduction process macromolecule metabolism process biopolymer metabolism "
drug:{4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID	" experimental This compound belongs to the sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. Sulfanilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Sulfanilides Fatty Acid Esters Dicarboxylic Acids and Derivatives Organic Sulfites Organic Sulfuric Acids and Derivatives Carboxylic Acid Esters Enolates Ethers Polyamines fatty acid ester dicarboxylic acid derivative organic sulfite sulfuric acid derivative carboxylic acid ester carboxylic acid derivative polyamine ether enolate amine organonitrogen compound logP 1.37 ALOGPS logS -4.8 ALOGPS Water Solubility 6.57e-03 g/l ALOGPS logP 2.71 ChemAxon IUPAC Name N-{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid ChemAxon Traditional IUPAC Name N-{4-[2-benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid ChemAxon Molecular Weight 407.438 ChemAxon Monoisotopic Weight 407.103872721 ChemAxon SMILES COC(=O)C(CC1=CC=CC=C1)(CC1=CC=C(NS(O)(=O)=O)C=C1)C(=O)OC ChemAxon Molecular Formula C19H21NO7S ChemAxon InChI InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25) ChemAxon InChIKey InChIKey=SUACYXRSGYYBGT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 119 ChemAxon Refractivity 100.92 ChemAxon Polarizability 40.11 ChemAxon Rotatable Bond Count 9 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) -1.4 ChemAxon pKa (strongest basic) -6.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6914659 PubChem Substance 99443460 ChemSpider 5290537 PDB 2UN BE0003769 Receptor-type tyrosine-protein phosphatase beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Receptor-type tyrosine-protein phosphatase beta Involved in protein binding Protein tyrosine phosphate + H(2)O = protein tyrosine + phosphate PTPRB 12q15-q21 Membrane 1622-1642 7.72 224266.7 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9665 GeneCards PTPRB GenBank Gene Database X54131 GenBank Protein Database 35788 UniProtKB P23467 UniProt Accession PTPRB_HUMAN Protein-tyrosine phosphatase beta R-PTP-beta >Receptor-type tyrosine-protein phosphatase beta MLSHGAGLALWITLSLLQTGLAEPERCNFTLAESKASSHSVSIQWRILGSPCNFSLIYSS DTLGAALCPTFRIDNTTYGCNLQDLQAGTIYNFKIISLDEERTVVLQTDPLPPARFGVSK EKTTSTGLHVWWTPSSGKVTSYEVQLFDENNQKIQGVQIQESTSWNEYTFFNLTAGSKYN IAITAVSGGKRSFSVYTNGSTVPSPVKDIGISTKANSLLISWSHGSGNVERYRLMLMDKG ILVHGGVVDKHATSYAFHGLSPGYLYNLTVMTEAAGLQNYRWKLVRTAPMEVSNLKVTND GSLTSLKVKWQRPPGNVDSYNITLSHKGTIKESRVLAPWITETHFKELVPGRLYQVTVSC VSGELSAQKMAVGRTFPDKVANLEANNNGRMRSLVVSWSPPAGDWEQYRILLFNDSVVLL NITVGKEETQYVMDDTGLVPGRQYEVEVIVESGNLKNSERCQGRTVPLAVLQLRVKHANE TSLSIMWQTPVAEWEKYIISLADRDLLLIHKSLSKDAKEFTFTDLVPGRKYMATVTSISG DLKNSSSVKGRTVPAQVTDLHVANQGMTSSLFTNWTQAQGDVEFYQVLLIHENVVIKNES ISSETSRYSFHSLKSGSLYSVVVTTVSGGISSRQVVVEGRTVPSSVSGVTVNNSGRNDYL SVSWLVAPGDVDNYEVTLSHDGKVVQSLVIAKSVRECSFSSLTPGRLYTVTITTRSGKYE NHSFSQERTVPDKVQGVSVSNSARSDYLRVSWVHATGDFDHYEVTIKNKNNFIQTKSIPK SENECVFVQLVPGRLYSVTVTTKSGQYEANEQGNGRTIPEPVKDLTLRNRSTEDLHVTWS GANGDVDQYEIQLLFNDMKVFPPFHLVNTATEYRFTSLTPGRQYKILVLTISGDVQQSAF IEGFTVPSAVKNIHISPNGATDSLTVNWTPGGGDVDSYTVSAFRHSQKVDSQTIPKHVFE HTFHRLEAGEQYQIMIASVSGSLKNQINVVGRTVPASVQGVIADNAYSSYSLIVSWQKAA GVAERYDILLLTENGILLRNTSEPATTKQHKFEDLTPGKKYKIQILTVSGGLFSKEAQTE GRTVPAAVTDLRITENSTRHLSFRWTASEGELSWYNIFLYNPDGNLQERAQVDPLVQSFS FQNLLQGRMYKMVIVTHSGELSNESFIFGRTVPASVSHLRGSNRNTTDSLWFNWSPASGD FDFYELILYNPNGTKKENWKDKDLTEWRFQGLVPGRKYVLWVVTHSGDLSNKVTAESRTA PSPPSLMSFADIANTSLAITWKGPPDWTDYNDFELQWLPRDALTVFNPYNNRKSEGRIVY GLRPGRSYQFNVKTVSGDSWKTYSKPIFGSVRTKPDKIQNLHCRPQNSTAIACSWIPPDS DFDGYSIECRKMDTQEVEFSRKLEKEKSLLNIMMLVPHKRYLVSIKVQSAGMTSEVVEDS TITMIDRPPPPPPHIRVNEKDVLISKSSINFTVNCSWFSDTNGAVKYFTVVVREADGSDE LKPEQQHPLPSYLEYRHNASIRVYQTNYFASKCAENPNSNSKSFNIKLGAEMESLGGKRD PTQQKFCDGPLKPHTAYRISIRAFTQLFDEDLKEFTKPLYSDTFFSLPITTESEPLFGAI EGVSAGLFLIGMLVAVVALLICRQKVSHGRERPSARLSIRRDRPLSVHLNLGQKGNRKTS CPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYD ATRVKLSNVDDDPCSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVHNIVM VTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREFKICGEEQLDAHRLI RHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRI LQQLDSKDSVDIYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRARKLRSEQENPLFPI YENVNPEYHRDPVYSRH >5994 bp ATGCTGAGCCATGGAGCCGGGTTGGCCTTGTGGATCACACTGAGCCTGCTGCAGACTGGA CTGGCGGAGCCAGAGAGATGTAACTTCACCCTGGCGGAGTCCAAGGCCTCCAGCCATTCT GTGTCTATCCAGTGGAGAATTTTGGGCTCACCCTGTAACTTTAGCCTCATCTATAGCAGT GACACCCTGGGGGCCGCGTTGTGCCCTACCTTTCGGATAGACAACACCACATACGGATGT AACCTTCAAGATTTACAAGCAGGAACCATCTATAACTTCAAGATTATTTCTCTGGATGAA GAGAGAACTGTGGTCTTGCAAACAGATCCTTTACCTCCTGCTAGGTTTGGAGTCAGTAAA GAGAAGACGACTTCAACCGGCTTGCATGTTTGGTGGACTCCTTCTTCCGGAAAAGTCACC TCATATGAGGTGCAATTATTTGATGAAAATAACCAAAAGATACAGGGGGTTCAAATTCAA GAAAGTACTTCATGGAATGAATACACTTTTTTCAATCTCACTGCTGGTAGTAAATACAAT ATTGCCATCACAGCTGTTTCTGGAGGAAAACGTTCTTTTTCAGTTTATACCAATGGATCA ACAGTGCCATCTCCAGTGAAAGATATTGGTATTTCCACAAAAGCCAATTCTCTCCTGATT TCCTGGTCCCATGGTTCTGGGAATGTGGAACGATACCGGCTGATGCTAATGGATAAAGGG ATCCTAGTTCATGGCGGTGTTGTGGACAAACATGCTACTTCCTATGCTTTTCACGGGCTG TCCCCTGGCTACCTCTACAACCTCACTGTTATGACTGAGGCTGCAGGGCTGCAAAACTAC AGGTGGAAACTAGTCAGGACAGCCCCCATGGAAGTCTCAAATCTGAAGGTGACAAATGAT GGCAGTTTGACCTCTCTAAAAGTCAAATGGCAAAGACCTCCTGGAAATGTGGATTCTTAC AATATCACCCTGTCTCACAAAGGGACCATCAAGGAATCCAGAGTATTAGCACCTTGGATT ACTGAAACTCACTTTAAAGAGTTAGTCCCCGGTCGACTTTATCAAGTTACTGTCAGCTGT GTCTCTGGTGAACTGTCTGCTCAGAAGATGGCAGTGGGCAGAACATTTCCAGACAAAGTT GCAAACCTGGAGGCAAACAATAATGGCAGGATGAGGTCTCTTGTAGTGAGCTGGTCGCCC CCTGCTGGAGACTGGGAGCAGTATCGGATCCTACTCTTCAATGATTCTGTGGTGCTGCTC AACATCACTGTGGGAAAGGAAGAAACACAGTATGTCATGGATGACACGGGGCTCGTACCG GGAAGACAGTATGAGGTGGAAGTCATTGTTGAGAGTGGAAATTTGAAGAATTCTGAGCGT TGCCAAGGCAGGACAGTCCCCCTGGCTGTCCTCCAGCTTCGTGTCAAACATGCCAATGAA ACCTCACTGAGTATCATGTGGCAGACCCCTGTAGCAGAATGGGAGAAATACATCATTTCC CTAGCTGACAGAGACCTCTTACTGATCCACAAGTCACTCTCCAAAGATGCCAAAGAATTC ACTTTTACTGACCTGGTGCCTGGACGAAAATACATGGCTACAGTCACCAGTATTAGTGGA GACTTAAAAAATTCCTCTTCAGTAAAAGGAAGAACAGTGCCTGCCCAAGTGACTGACTTG CATGTGGCCAACCAAGGAATGACCAGTAGTCTGTTTACTAACTGGACCCAGGCACAAGGA GACGTAGAATTTTACCAAGTCTTACTGATCCATGAAAATGTGGTCATTAAAAATGAAAGC ATCTCCAGTGAGACCAGCAGATACAGCTTCCACTCTCTCAAGTCCGGCAGCCTGTACTCC GTGGTGGTAACAACAGTGAGTGGAGGGATCTCTTCCCGACAAGTGGTTGTGGAGGGAAGA ACAGTCCCTTCCAGTGTGAGTGGAGTAACGGTGAACAATTCCGGTCGTAATGACTACCTC AGCGTTTCCTGGCTCGTGGCGCCCGGAGATGTGGATAACTATGAGGTAACATTGTCTCAT GACGGCAAGGTGGTTCAGTCCCTTGTCATTGCCAAGTCTGTCAGAGAATGTTCCTTCAGC TCCCTCACCCCAGGCCGCCTCTACACCGTGACCATAACTACAAGGAGTGGCAAGTATGAA AATCACTCCTTCAGCCAAGAGCGGACAGTGCCTGACAAAGTCCAGGGAGTCAGTGTTAGC AACTCAGCCAGGAGTGACTATTTAAGGGTATCCTGGGTGCATGCCACTGGAGACTTTGAT CACTATGAAGTCACCATTAAAAACAAAAACAACTTCATTCAAACTAAAAGCATTCCCAAG TCAGAAAACGAATGTGTATTTGTTCAGCTAGTCCCTGGACGGTTGTACAGTGTCACTGTT ACTACAAAAAGTGGACAATATGAAGCCAATGAACAAGGGAATGGGAGAACAATTCCAGAG CCTGTTAAGGATCTAACATTGCGCAACAGGAGCACTGAGGACTTGCATGTGACTTGGTCA GGAGCTAATGGGGATGTCGACCAATATGAGATCCAGCTGCTCTTCAATGACATGAAAGTA TTTCCTCCTTTTCACCTTGTAAATACCGCAACCGAGTATCGATTTACTTCCCTAACACCA GGCCGCCAATACAAAATTCTTGTCTTGACGATTAGCGGGGATGTACAGCAGTCAGCCTTC ATTGAGGGCTTCACAGTTCCTAGTGCTGTCAAAAATATTCACATTTCTCCCAATGGAGCA ACAGATAGCCTGACGGTGAACTGGACTCCTGGTGGGGGAGACGTTGATTCCTACACGGTG TCGGCATTCAGGCACAGTCAAAAGGTTGACTCTCAGACTATTCCCAAGCACGTCTTTGAG CACACGTTCCACAGACTGGAGGCCGGGGAGCAGTACCAGATCATGATTGCCTCAGTCAGC GGGTCCCTGAAGAATCAGATAAATGTGGTTGGGCGGACAGTTCCAGCATCTGTCCAAGGA GTAATTGCAGACAATGCATACAGCAGTTATTCCTTAATAGTAAGTTGGCAAAAAGCTGCT GGTGTGGCAGAAAGATATGATATCCTGCTTCTAACTGAAAATGGAATCCTTCTGCGCAAC ACATCAGAGCCAGCCACCACTAAGCAACACAAATTTGAAGATCTAACACCAGGCAAGAAA TACAAGATACAGATCCTAACTGTCAGTGGAGGCCTCTTTAGCAAGGAAGCCCAGACTGAA GGCCGAACAGTCCCAGCAGCTGTCACCGACCTGAGGATCACAGAGAACTCCACCAGGCAC CTGTCCTTCCGCTGGACCGCCTCAGAGGGGGAGCTCAGCTGGTACAACATCTTTTTGTAC AACCCAGATGGGAATCTCCAGGAGAGAGCTCAAGTTGACCCACTAGTCCAGAGCTTCTCT TTCCAGAACTTGCTACAAGGCAGAATGTACAAGATGGTGATTGTAACTCACAGTGGGGAG CTGTCTAATGAGTCTTTCATATTTGGTAGAACAGTCCCAGCCTCTGTGAGTCATCTCAGG GGGTCCAATCGGAACACGACAGACAGCCTTTGGTTCAACTGGAGTCCAGCCTCTGGGGAC TTTGACTTTTATGAGCTGATTCTCTATAATCCCAATGGCACAAAGAAGGAAAACTGGAAA GACAAGGACCTGACGGAGTGGCGGTTTCAAGGCCTTGTTCCTGGAAGGAAGTACGTGCTG TGGGTGGTAACTCACAGTGGAGATCTCAGCAATAAAGTCACAGCGGAGAGCAGAACAGCT CCAAGTCCTCCCAGTCTTATGTCATTTGCTGACATTGCAAACACATCCTTGGCCATCACG TGGAAAGGGCCCCCAGACTGGACAGACTACAACGACTTTGAGCTGCAGTGGTTGCCCAGA GATGCACTTACTGTCTTCAACCCCTACAACAACAGAAAATCAGAAGGACGCATTGTGTAT GGTCTTCGTCCAGGGAGATCCTATCAATTCAACGTCAAGACTGTCAGTGGTGATTCCTGG AAAACTTACAGCAAACCAATTTTTGGATCTGTGAGGACAAAGCCTGACAAGATACAAAAC CTGCATTGCCGGCCTCAGAACTCCACGGCCATTGCCTGTTCTTGGATCCCTCCTGATTCT GACTTTGATGGTTATAGTATTGAATGCCGGAAAATGGACACCCAAGAAGTTGAGTTTTCC AGAAAGCTGGAGAAAGAAAAATCTCTGCTCAACATCATGATGCTAGTGCCCCATAAGAGG TACCTGGTGTCCATCAAAGTGCAGTCGGCCGGCATGACCAGCGAGGTGGTTGAAGACAGC ACTATCACAATGATAGACCGCCCCCCTCCTCCACCCCCACACATTCGTGTGAATGAAAAG GATGTGCTAATTAGCAAGTCTTCCATCAACTTTACTGTCAACTGCAGCTGGTTCAGCGAC ACCAATGGAGCTGTGAAATACTTCACAGTGGTGGTGAGAGAGGCTGATGGCAGTGATGAG CTGAAGCCAGAACAGCAGCACCCTCTCCCTTCCTACCTGGAGTACAGGCACAATGCCTCC ATTCGGGTGTATCAGACTAATTATTTTGCCAGCAAATGTGCCGAAAATCCTAACAGCAAC TCCAAGAGTTTTAACATTAAGCTTGGAGCAGAGATGGAGAGCTTAGGTGGAAAACGCGAT CCCACTCAGCAAAAATTCTGTGATGGACCACTGAAGCCACACACTGCCTACAGAATCAGC ATTCGAGCTTTTACACAGCTCTTTGATGAGGACCTGAAGGAATTCACAAAGCCACTCTAT TCAGACACATTTTTTTCTTTACCCATCACTACTGAATCAGAGCCCTTGTTTGGAGCTATT GAAGGTGTGAGTGCTGGTCTGTTTTTAATTGGCATGCTAGTGGCTGTTGTTGCCTTATTG ATCTGCAGACAGAAAGTGAGCCATGGTCGAGAAAGACCCTCTGCCCGTCTGAGCATTCGT AGGGATCGACCATTATCTGTCCACTTAAACCTGGGCCAGAAAGGTAACCGGAAAACTTCT TGTCCAATAAAAATAAATCAGTTTGAAGGGCATTTCATGAAGCTACAGGCTGACTCCAAC TACCTTCTATCCAAGGAATACGAGGAGTTAAAAGACGTGGGCCGAAACCAGTCATGTGAC ATTGCACTCTTGCCGGAGAATAGAGGGAAAAATCGATACAACAATATATTGCCCTATGAT GCCACGCGAGTGAAGCTCTCCAATGTAGATGATGATCCTTGCTCTGACTACATCAATGCC AGCTACATCCCTGGCAACAACTTCAGAAGAGAATACATTGTCACTCAGGGACCGCTTCCT GGCACCAAGGATGACTTCTGGAAAATGGTGTGGGAACAAAACGTTCACAACATCGTCATG GTGACCCAGTGTGTTGAGAAGGGCCGAGTAAAGTGTGACCATTACTGGCCAGCGGACCAG GATTCCCTCTACTATGGGGACCTCATCCTGCAGATGCTCTCAGAGTCCGTCCTGCCTGAG TGGACCATCCGGGAGTTTAAGATATGCGGTGAGGAACAGCTTGATGCACACAGACTCATC CGCCACTTTCACTATACGGTGTGGCCAGACCATGGAGTCCCAGAAACCACCCAGTCTCTG ATCCAGTTTGTGAGAACTGTCAGGGACTACATCAACAGAAGCCCGGGTGCTGGGCCCACT GTGGTGCACTGCAGTGCTGGTGTGGGTAGGACTGGAACCTTTATTGCATTGGACCGAATC CTCCAGCAGTTAGACTCCAAAGACTCTGTGGACATTTATGGAGCAGTGCACGACCTAAGA CTTCACAGGGTTCACATGGTCCAGACTGAGTGTCAGTATGTCTACCTACATCAGTGTGTA AGAGATGTCCTCAGAGCAAGAAAGCTACGGAGTGAACAAGAAAACCCCTTGTTTCCAATC TATGAAAATGTGAATCCAGAGTATCACAGAGATCCAGTCTATTCAAGGCATTGA PF00041 fn3 PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process biopolymer metabolism process biopolymer modification process protein modification process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism "
drug:{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid	" experimental This compound belongs to the phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Phenoxyacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenoxyacetic Acid Derivatives Acetophenones Phenol Ethers Benzoyl Derivatives Alkyl Aryl Ethers Phenols and Derivatives Polyols Ketones Enolates Carboxylic Acids Polyamines Enols acetophenone phenol ether benzoyl alkyl aryl ether phenol derivative ketone polyol ether carboxylic acid carboxylic acid derivative polyamine enol enolate carbonyl group logP 3.88 ALOGPS logS -4.7 ALOGPS Water Solubility 7.86e-03 g/l ALOGPS logP 4.15 ChemAxon IUPAC Name 2-{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid ChemAxon Traditional IUPAC Name 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxyacetic acid ChemAxon Molecular Weight 402.4376 ChemAxon Monoisotopic Weight 402.167853186 ChemAxon SMILES CCCC1=C(OCCCOC2=CC=C(OCC(O)=O)C=C2)C=CC(C(C)=O)=C1O ChemAxon Molecular Formula C22H26O7 ChemAxon InChI InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25) ChemAxon InChIKey InChIKey=HBBVCKCCQCQCTJ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 102.29 ChemAxon Refractivity 107.11 ChemAxon Polarizability 42.84 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.28 ChemAxon pKa (strongest basic) -3.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6603901 PubChem Substance 99444549 ChemSpider 5036209 PDB L41 IUPHAR 2691 Guide to Pharmacology 2691 BE0001007 Peroxisome proliferator-activated receptor delta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Peroxisome proliferator-activated receptor delta Involved in DNA binding Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Decreases expression of NPC1L1 once activated by a ligand PPARD 6p21.2-p21.1 Nucleus None 7.65 49904.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9235 GenAtlas PPARD GeneCards PPARD GenBank Gene Database L07592 GenBank Protein Database 190230 IUPHAR 594 Guide to Pharmacology 86 UniProtKB Q03181 UniProt Accession PPARD_HUMAN NUC1 NUCI Nuclear hormone receptor 1 PPAR- beta PPAR-delta >Peroxisome proliferator-activated receptor delta MEQPQEEAPEVREEEEKEEVAEAEGAPELNGGPQHALPSSSYTDLSRSSSPPSLLDQLQM GCDGASCGSLNMECRVCGDKASGFHYGVHACEGCKGFFRRTIRMKLEYEKCERSCKIQKK NRNKCQYCRFQKCLALGMSHNAIRFGRMPEAEKRKLVAGLTANEGSQYNPQVADLKAFSK HIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKE ISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNK DGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGD RPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRI KKTETETSLHPLLQEIYKDMY >1326 bp ATGGAGCAGCCACAGGAGGAAGCCCCTGAGGTCCGGGAAGAGGAGGAGAAAGAGGAAGTG GCAGAGGCAGAAGGAGCCCCAGAGCTCAATGGGGGACCACAGCATGCACTTCCTTCCAGC AGCTACACAGACCTCTCCCGGAGCTCCTCGCCACCCTCACTGCTGGACCAACTGCAGATG GGCTGTGACGGGGCCTCATGCGGCAGCCTCAACATGGAGTGCCGGGTGTGCGGGGACAAG GCATCGGGCTTCCACTACGGTGTTCATGCATGTGAGGGGTGCAAGGGCTTCTTCCGTCGT ACGATCCGCATGAAGCTGGAGTACGAGAAGTGTGAGCGCAGCTGCAAGATTCAGAAGAAG AACCGCAACAAGTGCCAGTACTGCCGCTTCCAGAAGTGCCTGGCACTGGGCATGTCACAC AACGCTATCCGTTTTGGTCGGATGCCGGAGGCTGAGAAGAGGAAGCTGGTGGCAGGGCTG ACTGCAAACGAGGGGAGCCAGTACAACCCACAGGTGGCCGACCTGAAGGCCTTCTCCAAG CACATCTACAATGCCTACCTGAAAAACTTCAACATGACCAAAAAGAAGGCCCGCAGCATC CTCACCGGCAAAGCCAGCCACACGGCGCCCTTTGTGATCCACGACATCGAGACATTGTGG CAGGCAGAGAAGGGGCTGGTGTGGAAGCAGTTGGTGAATGGCCTGCCTCCCTACAAGGAG ATCAGCGTGCACGTCTTCTACCGCTGCCAGTGCACCACAGTGGAGACCGTGCGGGAGCTC ACTGAGTTCGCCAAGAGCATCCCCAGCTTCAGCAGCCTCTTCCTCAACGACCAGGTTACC CTTCTCAAGTATGGCGTGCACGAGGCCATCTTCGCCATGCTGGCCTCTATCGTCAACAAG GACGGGCTGCTGGTAGCCAACGGCAGTGGCTTTGTCACCCGTGAGTTCCTGCGCAGCCTC CGCAAACCCTTCAGTGATATCATTGAGCCTAAGTTTGAATTTGCTGTCAAGTTCAACGCC CTGGAACTTGATGACAGTGACCTGGCCCTATTCATTGCGGCCATCATTCTGTGTGGAGAC CGGCCAGGCCTCATGAACGTTCCACGGGTGGAGGCTATCCAGGACACCATCCTGCGTGCC CTCGAATTCCACCTGCAGGCCAACCACCCTGATGCCCAGTACCTCTTCCCCAAGCTGCTG CAGAAGATGGCTGACCTGCGGCAACTGGTCACCGAGCACGCCCAGATGATGCAGCGGATC AAGAAGACCGAAACCGAGACCTCGCTGCACCCTCTGCTCCAGGAGATCTACAAGGACATG TACTAA PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function transcription factor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity function receptor activity function nucleic acid binding function steroid hormone receptor activity process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent "
drug:{4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol	" experimental This compound belongs to the phenylthiazoles. These are compounds containing a phenylthiazole moiety, which consists of an thiazole ring attacthed to a phenyl group. Phenylthiazoles Organic Compounds Heterocyclic Compounds Azoles Thiazoles Quinazolinamines Phenol Ethers Alkyl Aryl Ethers Aminopyrimidines and Derivatives 2,4-disubstituted Thiazoles Polyamines Primary Alcohols Secondary Amines phenol ether aminopyrimidine 2,4-disubstituted 1,3-thiazole alkyl aryl ether benzene pyrimidine primary alcohol secondary amine ether polyamine alcohol organonitrogen compound amine logP 4.37 ALOGPS logS -5.1 ALOGPS Water Solubility 3.12e-03 g/l ALOGPS logP 3.86 ChemAxon IUPAC Name (4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol ChemAxon Traditional IUPAC Name (4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol ChemAxon Molecular Weight 422.5 ChemAxon Monoisotopic Weight 422.14126128 ChemAxon SMILES CCOC1=C(OCC)C=C2C(NC3=CC=CC(=C3)C3=CSC(CO)=N3)=NC=NC2=C1 ChemAxon Molecular Formula C22H22N4O3S ChemAxon InChI InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25) ChemAxon InChIKey InChIKey=ZJESXGUODSBHSK-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 89.39 ChemAxon Refractivity 116.14 ChemAxon Polarizability 46.55 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 13.63 ChemAxon pKa (strongest basic) 4.61 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5740 PubChem Substance 46505789 ChemSpider 5538 PDB PFE BE0002431 Fructose-1,6-bisphosphatase 1 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Fructose-1,6-bisphosphatase 1 Involved in phosphoric ester hydrolase activity D-fructose 1,6-bisphosphate + H(2)O = D- fructose 6-phosphate + phosphate FBP1 9q22.3 Cytoplasmic None 6.99 36815.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3606 GenAtlas FBP1 GenBank Gene Database L10320 UniProtKB P09467 UniProt Accession F16P1_HUMAN D-fructose-1,6- bisphosphate 1-phosphohydrolase 1 EC 3.1.3.11 FBPase 1 >Fructose-1,6-bisphosphatase 1 MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGI AGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDP LDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDC GVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAP YGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGK EAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ >1017 bp ATGGCTGACCAGGCGCCCTTCGACACGGACGTCAACACCCTGACCCGCTTCGTCATGGAG GAGGGCAGGAAGGCCCGCGGCACGGGCGAGTTGACCCAGCTGCTCAACTCGCTCTGCACA GCAGTCAAAGCCATCTCTTCGGCGGTGCGCAAGGCGGGCATCGCGCACCTCTATGGCATT GCTGGTTCTACCAACGTGACAGGTGATCAAGTTAAGAAGCTGGACGTCCTCTCCAACGAC CTGGTTATGAACATGTTAAAGTCATCCTTTGCCACGTGTGTTCTCGTGTCAGAAGAAGAT AAACACGCCATCATAGTGGAACCGGAGAAAAGGGGTAAATATGTGGTCTGTTTTGATCCC CTTGATGGATCTTCCAACATCGATTGCCTTGTGTCCGTTGGAACCATTTTTGGCATCTAT AGAAAGAAATCAACTGATGAGCCTTCTGAGAAGGATGCTCTGCAACCAGGCCGGAACCTG GTGGCAGCCGGCTACGCACTGTATGGCAGTGCCACCATGCTGGTCCTTGCCATGGACTGT GGGGTCAACTGCTTCATGCTGGACCCGGCCATCGGGGAGTTCATTTTGGTGGACAAGGAT GTGAAGATAAAAAAGAAAGGTAAAATCTACAGCCTTAACGAGGCGTACGCTAAGGACTTT GACCCTGCCGTCACTGAGTACATCCAGAGGAAGAAGTTCCCCCCAGATAATTCAGCTCCT TATGGGGCCCGGTATGTGGGCTCCATGGTGGCTGATGTTCATCGCACTCTGGTCTACGGA GGGATATTTCTGTACCCCGCTAACAAGAAGAGCCCCAATGGAAAGCTGAGACTGCTGTAC GAATGCAACCCCATGGCCTACGTCATGGAGAAGGCTGGGGGAATGGCCACCACTGGGAAG GAGGCCGTGTTAGACGTCATTCCCACAGACATTCACCAGAGGGCGCCGGTGATCTTGGGG TCCCCCGACGACGTGCTCGAGTTCCTGAAGGTGTATGAGAAGCACTCTGCCCAGTGA PF00316 FBPase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function catalytic activity function hydrolase activity process carbohydrate metabolism process physiological process process metabolism process macromolecule metabolism "
drug:{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid	" experimental This compound belongs to the diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Diphenylmethanes Organic Compounds Benzenoids Benzene and Substituted Derivatives Diphenylmethanes Phenoxyacetic Acid Derivatives Cumenes Phenol Ethers Toluenes Phenols and Derivatives Alkyl Aryl Ethers Polyols Enols Polyamines Carboxylic Acids Enolates phenoxyacetate cumene phenol ether toluene alkyl aryl ether phenol derivative polyol polyamine enol ether carboxylic acid carboxylic acid derivative enolate logP 4.23 ALOGPS logS -5.1 ALOGPS Water Solubility 2.61e-03 g/l ALOGPS logP 5.35 ChemAxon IUPAC Name 2-(4-{[4-hydroxy-3-(propan-2-yl)phenyl]methyl}-3,5-dimethylphenoxy)acetic acid ChemAxon Traditional IUPAC Name 4-[(4-hydroxy-3-isopropylphenyl)methyl]-3,5-dimethylphenoxyacetic acid ChemAxon Molecular Weight 328.4022 ChemAxon Monoisotopic Weight 328.167459256 ChemAxon SMILES CC(C)C1=C(O)C=CC(CC2=C(C)C=C(OCC(O)=O)C=C2C)=C1 ChemAxon Molecular Formula C20H24O4 ChemAxon InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23) ChemAxon InChIKey InChIKey=QNAZTOHXCZPOSA-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 66.76 ChemAxon Refractivity 94.6 ChemAxon Polarizability 36.6 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.93 ChemAxon pKa (strongest basic) -4.9 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 9862248 PubChem Substance 99443896 ChemSpider 8037944 PDB B72 IUPHAR 2639 Guide to Pharmacology 2639 BE0003867 Thyroid hormone receptor, alpha isoform 1 variant Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Thyroid hormone receptor, alpha isoform 1 variant Involved in protein heterodimerization activity Cytoplasmic None 7.97 45440.1 Human HUGO Gene Nomenclature Committee (HGNC) GNC:11796 GenBank Gene Database AB209346 GenBank Protein Database 62088272 UniProtKB Q59FW3 UniProt Accession Q59FW3_HUMAN >Thyroid hormone receptor, alpha isoform 1 variant SEWNSARSPDGKRKRKNGQCSLKTSMSGYIPSYLDKDEQCVVCGDKATGYHYRCITCEGC KGFFRRTIQKNLHPTYSCKYDSCCVIDKITRNQCQLCRFKKCIAVGMAMDLVLDDSKRVA KRKLIEQNRERRRKEEMIRSLQQRPEPTPEEWDLIHIATEAHRSTNAQGSHWKQRRKFLP DDIGQSPIVSMPDGDKVDLEAFSEFTKIITPAITRVVDFAKKLPMFSELPCEDQIILLKG CCMEIMSLRAAVRYDPESDTLTLSGEMAVKREQLKNGGLGVVSDAIFELGKSLSAFNLDD TEVALLQAVLLMSTDRSGLLCVDKIEKSQEAYLLAFEHYVNHRKHNIPHFWPKLLMKVTD LRMIGACHASRFLHMKVECPTELFPPLFLEVFEDQEV PF00104 Hormone_recep PF00105 zf-C4 component nucleus component organelle component membrane-bound organelle component intracellular membrane-bound organelle function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function thyroid hormone receptor activity function ligand-dependent nuclear receptor activity function DNA binding function binding function signal transducer activity process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism BE0000315 Thyroid hormone receptor beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Thyroid hormone receptor beta Involved in transcription factor activity High affinity receptor for triiodothyronine THRB 3p24.2 Nucleus None 7.11 52788.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:11799 GenAtlas THRB GeneCards THRB GenBank Gene Database X04707 GenBank Protein Database 31207 IUPHAR 589 Guide to Pharmacology 84 UniProtKB P10828 UniProt Accession THB_HUMAN >Thyroid hormone receptor beta-1 MTPNSMTENGLTAWDKPKHCPDREHDWKLVGMSEACLHRKSHSERRSTLKNEQSSPHLIQ TTWTSSIFHLDHDDVNDQSVSSAQTFQTEEKKCKGYIPSYLDKDELCVVCGDKATGYHYR CITCEGCKGFFRRTIQKNLHPSYSCKYEGKCVIDKVTRNQCQECRFKKCIYVGMATDLVL DDSKRLAKRKLIEENREKRRREELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWK QKRKFLPEDIGQAPIVNAPEGGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCED QIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSL SSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPK LLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED >1371 bp ATGACAGAAAATGGCCTTACAGCTTGGGACAAACCGAAGCACTGTCCAGACCGAGAACAC GACTGGAAGCTAGTAGGAATGTCTGAAGCCTGCCTACATAGGAAGAGCCATTCAGAGAGG CGCAGCACGTTGAAAAATGAACAGTCGTCGCCACATCTCATCCAGACCACTTGGACTAGC TCAATATTCCATCTGGACCATGATGATGTGAACGACCAGAGTGTCTCAAGTGCCCAGACC TTCCAAACGGAGGAGAAGAAATGTAAAGGGTACATCCCCAGTTACTTAGACAAGGACGAG CTCTGTGTAGTGTGTGGTGACAAAGCCACCGGGTATCACTACCGCTGTATCACGTGTGAA GGCTGCAAGGGTTTCTTTAGAAGAACCATTCAGAAAAATCTCCATCCATCCTATTCCTGT AAATATGAAGGAAAATGTGTCATAGACAAAGTCACGCGAAATCAGTGCCAGGAATGTCGC TTTAAGAAATGCATCTATGTTGGCATGGCAACAGATTTGGTGCTGGATGACAGCAAGAGG CTGGCCAAGAGGAAGCTGATAGAGGAGAACCGGGAGAAAAGACGGCGGGAAGAGCTGCAG AAGTCCATCGGGCACAAGCCAGAGCCCACAGACGAGGAATGGGAGCTCATCAAAACTGTC ACCGAAGCCCATGTGGCGACCAACGCCCAAGGCAGCCACTGGAAGCAAAAACCGAAATTT CTGCCAGAAGACATTGGACAAGCACCAATAGTCAATGCCCCAGAAGGTGGAAAGGTTGAC TTGGAAGCCTTCAGCCATTTTACAAAAATCATCACACCAGCAATTACCAGAGTGGTGGAT TTTGCCAAAAAGTTGCCTATGTTTTGTGAGCTGCCATGTGAAGACCAGATCATCCTCCTC AAAGGCTGCTGCATGGAGATCATGTCCCTTCGCGCTGCTGTGCGCTATGACCCGGAAAGT GAGACTTTAACCTTGAATGGGGAAATGGCAGTGATACGGGGCCAGCTGAAAAATGGGGGT CTTGGGGTGGTGTCAGACGCCATCTTTGACCTAGGCATGTCTCTGTCTTCTTTCAACCTG GATGACACTGAAGTAGCCCTCCTTCAGGCCGTCCTGCTGATGTCTTCAGATCGCCCGGGG CTTGCCTGTGTTGAGAGAATAGAAAAGTACCAAGATAGTTTCCTGCTGGCCTTTGAACAC TATATCAATTACCGAAAACACCACGTGACACACTTTTGGCCAAAACTCCTGATGAAGGTG ACAGATCTGCGGATGATAGGAGCCTGCCATGCCAGCCGCTTCCTGCACATGAAGGTGGAA TGCCCCACAGAACTCCTCCCCCCTTTGTTCCTGGAAGTGTTCGAGGATTAG PF00104 Hormone_recep PF00105 zf-C4 component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus function signal transducer activity function receptor activity function nucleic acid binding function steroid hormone receptor activity function transcription factor activity function thyroid hormone receptor activity function ligand-dependent nuclear receptor activity function DNA binding function binding process regulation of physiological process process regulation of metabolism process regulation of cellular metabolism process regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism process regulation of transcription process regulation of transcription, DNA-dependent process regulation of biological process "
drug:{5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID	" experimental This compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Biphenyls and Derivatives Phenylpyrroles Phenylacetic Acid Derivatives Nitrobenzenes Pyrrolopyridines Phenols and Derivatives Aminopyridines and Derivatives Primary Aromatic Amines Polyols Nitronic Acids Nitro Compounds Polyamines Enols Enolates Carboxylic Acids Organic Oxoazanium Compounds phenylacetate nitrobenzene pyrrolopyridine aminopyridine phenol derivative pyridine primary aromatic amine substituted pyrrole pyrrole nitronic acid polyol nitro compound enolate carboxylic acid derivative polyamine organic oxoazanium carboxylic acid enol organonitrogen compound primary amine amine logP 3.59 ALOGPS logS -4.3 ALOGPS Water Solubility 1.85e-02 g/l ALOGPS logP 1.62 ChemAxon IUPAC Name 2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-nitrophenyl)phenyl)acetic acid ChemAxon Traditional IUPAC Name (3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-nitrophenyl)phenyl)acetic acid ChemAxon Molecular Weight 404.3755 ChemAxon Monoisotopic Weight 404.112069642 ChemAxon SMILES NC1=CC=C2NC(=CC2=N1)C1=CC(CC(O)=O)=CC(=C1O)C1=CC=CC(=C1)[N+]([O-])=O ChemAxon Molecular Formula C21H16N4O5 ChemAxon InChI InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27) ChemAxon InChIKey InChIKey=BVBGZXXLVHYBKI-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 158.05 ChemAxon Refractivity 110.39 ChemAxon Polarizability 41.28 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.79 ChemAxon pKa (strongest basic) 5.98 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 10135836 PubChem Substance 99444703 ChemSpider 20136275 PDB N1H BE0000333 Coagulation factor VII Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Coagulation factor VII Involved in calcium ion binding Initiates the extrinsic pathway of blood coagulation. Serine protease that circulates in the blood in a zymogen form. Factor VII is converted to factor VIIa by factor Xa, factor XIIa, factor IXa, or thrombin by minor proteolysis. In the presence of tissue factor and calcium ions, factor VIIa then converts factor X to factor Xa by limited proteolysis. Factor VIIa will also convert factor IX to factor IXa in the presence of tissue factor and calcium F7 13q34 Cytoplasmic None 7.23 51594.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3544 GenAtlas F7 GeneCards F7 GenBank Gene Database M13232 GenBank Protein Database 182801 UniProtKB P08709 UniProt Accession FA7_HUMAN Coagulation factor VII precursor EC 3.4.21.21 Eptacog alfa Proconvertin Serum prothrombin conversion accelerator SPCA >Coagulation factor VII precursor MVSQALRLLCLLLGLQGCLAAGGVAKASGGETRDMPWKPGPHRVFVTQEEAHGVLHRRRR ANAFLEELRPGSLERECKEEQCSFEEAREIFKDAERTKLFWISYSDGDQCASSPCQNGGS CKDQLQSYICFCLPAFEGRNCETHKDDQLICVNENGGCEQYCSDHTGTKRSCRCHEGYSL LADGVSCTPTVEYPCGKIPILEKRNASKPQGRIVGGKVCPKGECPWQVLLLVNGAQLCGG TLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTN HDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVL NVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTG IVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP >1401 bp ATGGTCTCCCAGGCCCTCAGGCTCCTCTGCCTTCTGCTTGGGCTTCAGGGCTGCCTGGCT GCAGGCGGGGTCGCTAAGGCCTCAGGAGGAGAAACACGGGACATGCCGTGGAAGCCGGGG CCTCACAGAGTCTTCGTAACCCAGGAGGAAGCCCACGGCGTCCTGCACCGGCGCCGGCGC GCCAACGCGTTCCTGGAGGAGCTGCGGCCGGGCTCCCTGGAGAGGGAGTGCAAGGAGGAG CAGTGCTCCTTCGAGGAGGCCCGGGAGATCTTCAAGGACGCGGAGAGGACGAAGCTGTTC TGGATTTCTTACAGTGATGGGGACCAGTGTGCCTCAAGTCCATGCCAGAATGGGGGCTCC TGCAAGGACCAGCTCCAGTCCTATATCTGCTTCTGCCTCCCTGCCTTCGAGGGCCGGAAC TGTGAGACGCACAAGGATGACCAGCTGATCTGTGTGAACGAGAACGGCGGCTGTGAGCAG TACTGCAGTGACCACACGGGCACCAAGCGCTCCTGTCGGTGCCACGAGGGGTACTCTCTG CTGGCAGACGGGGTGTCCTGCACACCCACAGTTGAATATCCATGTGGAAAAATACCTATT CTAGAAAAAAGAAATGCCAGCAAACCCCAAGGCCGAATTGTGGGGGGCAAGGTGTGCCCC AAAGGGGAGTGTCCATGGCAGGTCCTGTTGTTGGTGAATGGAGCTCAGTTGTGTGGGGGG ACCCTGATCAACACCATCTGGGTGGTCTCCGCGGCCCACTGTTTCGACAAAATCAAGAAC TGGAGGAACCTGATCGCGGTGCTGGGCGAGCACGACCTCAGCGAGCACGACGGGGATGAG CAGAGCCGGCGGGTGGCGCAGGTCATCATCCCCAGCACGTACGTCCCGGGCACCACCAAC CACGACATCGCGCTGCTCCGCCTGCACCAGCCCGTGGTCCTCACTGACCATGTGGTGCCC CTCTGCCTGCCCGAACGGACGTTCTCTGAGAGGACGCTGGCCTTCGTGCGCTTCTCATTG GTCAGCGGCTGGGGCCAGCTGCTGGACCGTGGCGCCACGGCCCTGGAGCTCATGGTGCTC AACGTGCCCCGGCTGATGACCCAGGACTGCCTGCAGCAGTCACGGAAGGTGGGAGACTCC CCAAATATCACGGAGTACATGTTCTGTGCCGGCTACTCGGATGGCAGCAAGGACTCCTGC AAGGGGGACAGTGGAGGCCCACATGCCACCCACTACCGGGGCACGTGGTACCTGACGGGC ATCGTCAGCTGGGGCCAGGGCTGCGCAACCGTGGGCCACTTTGGGGTGTACACCAGGGTC TCCCAGTACATCGAGTGGCTGCAAAAGCTCATGCGCTCAGAGCCACGCCCAGGAGTCCTC CTGCGAGCCCCATTTCCCTAG PF00008 EGF PF00594 Gla PF00089 Trypsin component extracellular region function endopeptidase activity function ion binding function serine-type endopeptidase activity function cation binding function binding function catalytic activity function calcium ion binding function hydrolase activity function peptidase activity process macromolecule metabolism process proteolysis process protein metabolism process cellular protein metabolism process organismal physiological process process regulation of body fluids process physiological process process hemostasis process blood coagulation process metabolism BE0001178 Tissue factor Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tissue factor Initiates blood coagulation by forming a complex with circulating factor VII or VIIa. The [TF:VIIa] complex activates factors IX or X by specific limited protolysis. TF plays a role in normal hemostasis by initiating the cell-surface assembly and propagation of the coagulation protease cascade F3 1p22-p21 Membrane; single-pass type I membrane protein 252-274 7.09 33068.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:3541 GenAtlas F3 GeneCards F3 GenBank Gene Database M16553 GenBank Protein Database 339504 UniProtKB P13726 UniProt Accession TF_HUMAN CD142 antigen Coagulation factor III TF Thromboplastin Tissue factor precursor >Tissue factor precursor METPAWPRVPRPETAVARTLLLGWVFAQVAGASGTTNTVAAYNLTWKSTNFKTILEWEPK PVNQVYTVQISTKSGDWKSKCFYTTDTECDLTDEIVKDVKQTYLARVFSYPAGNVESTGS AGEPLYENSPEFTPYLETNLGQPTIQSFEQVGTKVNVTVEDERTLVRRNNTFLSLRDVFG KDLIYTLYYWKSSSSGKKTAKTNTNEFLIDVDKGENYCFSVQAVIPSRTVNRKSTDSPVE CMGQEKGEFREIFYIIGAVVFVVIILVIILAISLHKCRKAGVGQSWKENSPLNVS >888 bp ATGGAGACCCCTGCCTGGCCCCGGGTCCCGCGCCCCGAGACCGCCGTCGCTCGGACGCTC CTGCTCGGCTGGGTCTTCGCCCAGGTGGCCGGCGCTTCAGGCACTACAAATACTGTGGCA GCATATAATTTAACTTGGAAATCAACTAATTTCAAGACAATTTTGGAGTGGGAACCCAAA CCCGTCAATCAAGTCTACACTGTTCAAATAAGCACTAAGTCAGGAGATTGGAAAAGCAAA TGCTTTTACACAACAGACACAGAGTGTGACCTCACCGACGAGATTGTGAAGGATGTGAAG CAGACGTACTTGGCACGGGTCTTCTCCTACCCGGCAGGGAATGTGGAGAGCACCGGTTCT GCTGGGGAGCCTCTGTATGAGAACTCCCCAGAGTTCACACCTTACCTGGAGACAAACCTC GGACAGCCAACAATTCAGAGTTTTGAACAGGTGGGAACAAAAGTGAATGTGACCGTAGAA GATGAACGGACTTTAGTCAGAAGGAACAACACTTTCCTAAGCCTCCGGGATGTTTTTGGC AAGGACTTAATTTATACACTTTATTATTGGAAATCTTCAAGTTCAGGAAAGAAAACAGCC AAAACAAACACTAATGAGTTTTTGATTGATGTGGATAAAGGAGAAAACTACTGTTTCAGT GTTCAAGCAGTGATTCCCTCCCGAACAGTTAACCGGAAGAGTACAGACAGCCCGGTAGAG TGTATGGGCCAGGAGAAAGGGGAATTCAGAGAAATATTCTACATCATTGGAGCTGTGGCA TTTGTGGTCATCATCCTTGTCATCATCCTGGCTATATCTCTACACAAGTGTAGAAAGGCA GGAGTGGGGCAGAGCTGGAAGGAGAACTCCCCACTGAATGTTTCATAA PF01108 Tissue_fac component intrinsic to membrane component integral to membrane component membrane component cell process organismal physiological process process regulation of body fluids process hemostasis process blood coagulation process physiological process "
drug:{[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid	" experimental This compound belongs to the monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked tot he carbohydrate unit. Monosaccharide Phosphates Organic Compounds Organooxygen Compounds Carbohydrates and Carbohydrate Conjugates Monosaccharides Hexoses Organic Phosphoric Acids Organophosphate Esters Organic Phosphonic Acids Tertiary Amines 1,2-Diols Secondary Alcohols Carbonyl Hydrates Polyamines phosphoric acid ester organic phosphate phosphonic acid phosphonic acid derivative tertiary amine polyol 1,2-diol secondary alcohol carbonyl hydrate polyamine amine alcohol organonitrogen compound logP -1.9 ALOGPS logS -1.4 ALOGPS Water Solubility 1.78e+01 g/l ALOGPS logP -7 ChemAxon IUPAC Name {[(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methyl}phosphonic acid ChemAxon Traditional IUPAC Name [(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methylphosphonic acid ChemAxon Molecular Weight 415.2253 ChemAxon Monoisotopic Weight 415.064462851 ChemAxon SMILES OC(O)CN(C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O)CP(O)(O)=O ChemAxon Molecular Formula C9H23NO13P2 ChemAxon InChI InChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8+,9+/m1/s1 ChemAxon InChIKey InChIKey=ATILYNKCRYHYEP-YGBUUZGLSA-N ChemAxon Polar Surface Area (PSA) 248.91 ChemAxon Refractivity 78.9 ChemAxon Polarizability 33.79 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 13 ChemAxon H Bond Donor Count 10 ChemAxon pKa (strongest acidic) -0.8 ChemAxon pKa (strongest basic) 5.55 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon PubChem Compound 46936381 PubChem Substance 46508017 ChemSpider 2535660 PDB PAI BE0001394 2-dehydro-3-deoxyphosphooctonate aldolase Shigella flexneri # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 2-dehydro-3-deoxyphosphooctonate aldolase Cell wall/membrane/envelope biogenesis Phosphoenolpyruvate + D-arabinose 5-phosphate + H(2)O = 2-dehydro-3-deoxy-D-octonate 8-phosphate + phosphate kdsA Cytoplasm None 6.79 30833.0 Shigella flexneri GenBank Gene Database AE005674 GenBank Protein Database 24051519 UniProtKB P0A716 UniProt Accession KDSA_SHIFL 3-deoxy-D-manno-octulosonic acid 8- phosphate synthetase EC 2.5.1.55 KDO 8-P synthase KDO-8-phosphate synthetase KDOPS Phospho-2- dehydro-3-deoxyoctonate aldolase >2-dehydro-3-deoxyphosphooctonate aldolase MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGIPYVFKASFDK ANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPSQAQPVADVVDVIQLPAFLAR QTDLVEAMAKTGAVINVKKPQFVSPGQMGNIVDKFKEGGNEKVILCDRGANFGYDNLVVD MLGFSIMKKVSGNSPVIFDVTHALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEA HPDPEHAKCDGPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK >855 bp ATGAAACAAAAAGTGGTTAGCATTGGCGACATCAACGTAGCAAATGACCTGCCGTTCGTA CTGTTTGGCGGTATGAACGTGCTGGAATCTCGCGATCTGGCGATGCGCATTTGCGAGCAC TACGTAACTGTGACCCAGAAACTGGGTATCCCTTACGTGTTCAAAGCCTCTTTTGACAAA GCCAACCGCTCCTCCATCCACTCTTATCGTGGACCGGGCCTGGAAGAAGGGATGAAAATC TTCCAGGAGTTGAAGCAGACTTTTGGCGTGAAAATTATCACCGACGTTCACGAACCAAGT CAGGCACAGCCCGTTGCTGATGTCGTGGATGTGATTCAGTTGCCGGCGTTTCTTGCTCGC CAGACTGACCTGGTTGAAGCCATGGCGAAAACCGGTGCGGTAATTAACGTCAAGAAACCA CAGTTTGTCAGCCCGGGACAGATGGGTAATATCGTTGATAAATTCAAAGAAGGCGGCAAC GAAAAAGTGATTCTTTGCGATCGTGGTGCTAACTTCGGCTATGACAACCTGGTTGTCGAT ATGCTGGGCTTCAGCATTATGAAGAAAGTGTCTGGTAACTCGCCGGTGATTTTCGACGTG ACCCACGCACTGCAATGCCGCGATCCGTTTGGCGCAGCTTCCGGTGGTCGTCGTGCTCAG GTGGCTGAGCTGGCACGAGCCGGTATGGCGGTAGGTCTGGCGGGGCTGTTTATTGAAGCG CATCCGGATCCGGAACATGCGAAATGTGATGGTCCATCCGCGCTGCCGCTGGCTAAACTG GAACCGTTCCTCAAGCAGATGAAAGCGATTGATGATCTGGTGAAAGGTTTCGAAGAACTG GATACCAGCAAGTAA PF00793 DAHP_synth_1 component cell component intracellular component cytoplasm function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function 3-deoxy-8-phosphooctulonate synthase activity function catalytic activity process metabolism process biosynthesis process physiological process BE0001253 2-dehydro-3-deoxyphosphooctonate aldolase Aquifex aeolicus (strain VF5) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown 2-dehydro-3-deoxyphosphooctonate aldolase Cell wall/membrane/envelope biogenesis Phosphoenolpyruvate + D-arabinose 5-phosphate + H(2)O = 2-dehydro-3-deoxy-D-octonate 8-phosphate + phosphate kdsA Cytoplasm None 6.68 29735.0 Aquifex aeolicus (strain VF5) GenBank Gene Database AE000657 GenBank Protein Database 2982835 UniProtKB O66496 UniProt Accession KDSA_AQUAE 3-deoxy-D-manno-octulosonic acid 8- phosphate synthetase EC 2.5.1.55 KDO 8-P synthase KDO-8-phosphate synthetase KDOPS Phospho-2- dehydro-3-deoxyoctonate aldolase >2-dehydro-3-deoxyphosphooctonate aldolase MEKFLVIAGPCAIESEELLLKVGEEIKRLSEKFKEVEFVFKSSFDKANRSSIHSFRGHGL EYGVKALRKVKEEFGLKITTDIHESWQAEPVAEVADIIQIPAFLCRQTDLLLAAAKTGRA VNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTTFGYNNLVVDFRSLPIMKQWAKVI YDATHSVQLPGGLGDKSGGMREFIFPLIRAAVAVGCDGVFMETHPEPEKALSDASTQLPL SQLEGIIEAILEIREVASKYYETIPVK >804 bp ATGGAAAAGTTTTTAGTGATAGCTGGACCCTGCGCGATAGAGAGCGAGGAACTTCTCCTA AAGGTAGGGGAGGAGATAAAGCGTTTATCGGAGAAGTTCAAAGAAGTTGAGTTCGTATTT AAGTCTTCCTTTGATAAAGCGAACCGCTCCTCAATACATTCCTTCAGGGGGCACGGTCTT GAATACGGGGTAAAGGCTCTGAGGAAGGTAAAGGAAGAGTTCGGACTGAAGATTACCACG GATATTCACGAGAGCTGGCAAGCTGAACCAGTTGCAGAAGTTGCGGACATAATCCAGATA CCTGCCTTTTTATGCAGGCAGACTGACCTCCTCCTTGCGGCTGCAAAAACGGGAAGGGCT GTAAACGTGAAGAAGGGTCAGTTTTTAGCCCCTTGGGACACGAAGAACGTGGTTGAAAAA TTAAAGTTCGGCGGTGCTAAGGAGATATACCTCACGGAGAGAGGAACTACCTTCGGATAC AACAACCTCGTTGTAGATTTCAGGAGCCTACCCATAATGAAACAGTGGGCAAAGGTTATA TACGACGCCACCCACAGCGTCCAGCTCCCCGGAGGTCTCGGGGACAAATCAGGAGGAATG AGGGAGTTTATATTCCCCTTAATCCGTGCTGCGGTTGCGGTAGGTTGTGACGGTGTGTTT ATGGAAACACACCCAGAACCAGAAAAGGCACTCTCGGACGCATCAACTCAGCTTCCCCTC TCCCAGCTGGAAGGGATAATAGAGGCTATCCTTGAGATAAGGGAAGTGGCTTCAAAGTAT TACGAAACAATTCCCGTTAAATGA PF00793 DAHP_synth_1 component cell component intracellular component cytoplasm function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function 3-deoxy-8-phosphooctulonate synthase activity function catalytic activity process metabolism process biosynthesis process physiological process "
drug:{[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide	" experimental This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Anilides Organic Compounds Benzenoids Benzene and Substituted Derivatives Anilides Benzamides Benzoyl Derivatives Fluorobenzenes Aryl Fluorides Pyrazoles Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Enolates Organofluorides benzoyl fluorobenzene aryl fluoride aryl halide pyrazole azole carboxamide group secondary carboxylic acid amide polyamine carboxylic acid derivative enolate carboxylic acid organohalogen amine organofluoride organonitrogen compound logP 3.01 ALOGPS logS -4.9 ALOGPS Water Solubility 4.35e-03 g/l ALOGPS logP 3.28 ChemAxon IUPAC Name 4-C-(2,6-difluorobenzene)-3-N-(4-fluorophenyl)-1H-pyrazole-3,4-dicarboxamide ChemAxon Traditional IUPAC Name 4-C-(2,6-difluorobenzene)-3-N-(4-fluorophenyl)-1H-pyrazole-3,4-dicarboxamide ChemAxon Molecular Weight 360.29 ChemAxon Monoisotopic Weight 360.083410231 ChemAxon SMILES FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=C(F)C=CC=C2F)C=C1 ChemAxon Molecular Formula C17H11F3N4O2 ChemAxon InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25) ChemAxon InChIKey InChIKey=BDRDBXXWQDFXEC-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 86.88 ChemAxon Refractivity 91.09 ChemAxon Polarizability 31.06 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 9.22 ChemAxon pKa (strongest basic) -0.82 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24864079 PubChem Substance 99444609 ChemSpider 22377575 PDB LZ9 BE0001072 Cyclin-dependent kinase 2 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Cyclin-dependent kinase 2 Involved in protein kinase activity ATP + a protein = ADP + a phosphoprotein CDK2deltaT None 9.76 30061.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:1771 GenAtlas CDK2deltaT GeneCards CDK2deltaT GenBank Gene Database AB012305 GenBank Protein Database 3551191 UniProtKB P24941 UniProt Accession CDK2_HUMAN EC 2.7.11.22 p33 protein kinase >Cell division protein kinase 2 MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL >897 bp ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA PF00069 Pkinase function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process process metabolism process macromolecule metabolism "
drug:{[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid)	" experimental This compound belongs to the stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic Compounds Phenylpropanoids and Polyketides Stilbenes Phenylpropylamines Amphetamines and Derivatives Benzotriazoles Fluorobenzenes Aryl Fluorides Triazoles Organic Phosphonic Acids Polyamines Organofluorides Alkyl Fluorides phenylpropylamine amphetamine or derivative benzotriazole fluorobenzene aryl fluoride benzene aryl halide phosphonic acid derivative azole 1,2,3-triazole phosphonic acid polyamine amine organohalogen organofluoride alkyl halide alkyl fluoride organonitrogen compound logP 3.64 ALOGPS logS -4.5 ALOGPS Water Solubility 2.02e-02 g/l ALOGPS logP 5.12 ChemAxon IUPAC Name ({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethyl)phosphonic acid ChemAxon Traditional IUPAC Name {4-[2-(1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethylphosphonic acid ChemAxon Molecular Weight 685.4474 ChemAxon Monoisotopic Weight 685.096627737 ChemAxon SMILES OP(O)(=O)C(F)(F)C1=CC=C(CC(CC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)(N2N=NC3=C2C=CC=C3)C2=CC=C(F)C(F)=C2)C=C1 ChemAxon Molecular Formula C29H23F6N3O6P2 ChemAxon InChI InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44) ChemAxon InChIKey InChIKey=BTAGTGWPDROBMG-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 145.77 ChemAxon Refractivity 166.06 ChemAxon Polarizability 57.53 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 8 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) -0.0069 ChemAxon pKa (strongest basic) 0.47 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 5 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 448024 PubChem Substance 46507391 ChemSpider 394956 BindingDB 13596 PDB P27 BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification "
drug:{[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE	" experimental This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic Compounds Benzenoids Benzene and Substituted Derivatives Acetophenones Thiazolecarboxylic Acids and Derivatives Benzoyl Derivatives 2,4,5-trisubstituted Thiazoles Fluorobenzenes Chlorobenzenes Aryl Chlorides Aminothiazoles Aryl Fluorides Primary Aromatic Amines Ketones Enolates Secondary Amines Polyamines Organofluorides Organochlorides 2,4,5-trisubstituted 1,3-thiazole thiazolecarboxylic acid or derivative benzoyl chlorobenzene fluorobenzene primary aromatic amine aryl halide aryl fluoride 1,3-thiazolamine aryl chloride thiazole azole ketone secondary amine enolate polyamine organohalogen primary amine carbonyl group organochloride organofluoride organonitrogen compound amine logP 1.87 ALOGPS logS -5.8 ALOGPS Water Solubility 6.74e-04 g/l ALOGPS logP 5.51 ChemAxon IUPAC Name 4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium ChemAxon Traditional IUPAC Name 4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium ChemAxon Molecular Weight 348.802 ChemAxon Monoisotopic Weight 348.037363623 ChemAxon SMILES NC1=C(SC(NC2=CC(Cl)=CC=C2)=[NH+]1)C(=O)C1=CC=C(F)C=C1 ChemAxon Molecular Formula C16H12ClFN3OS ChemAxon InChI InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1 ChemAxon InChIKey InChIKey=WWGPTHOMFHDEEC-UHFFFAOYSA-O ChemAxon Polar Surface Area (PSA) 69.26 ChemAxon Refractivity 99.5 ChemAxon Polarizability 34.34 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.12 ChemAxon pKa (strongest basic) 1.92 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Ghose Filter true ChemAxon PubChem Compound 10062702 PubChem Substance 99443960 ChemSpider 8238249 PDB BRQ BE0003958 Casein kinase I isoform gamma-3 Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Casein kinase I isoform gamma-3 Involved in ATP binding Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. It can phosphorylate a large number of proteins. Participates in Wnt signaling (By similarity) CSNK1G3 5q23 Cytoplasm None 9.63 51388.1 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2456 GeneCards CSNK1G3 GenBank Gene Database AF049089 GenBank Protein Database 4590040 UniProtKB Q9Y6M4 UniProt Accession KC1G3_HUMAN CKI-gamma 3 >Casein kinase I isoform gamma-3 MENKKKDKDKSDDRMARPSGRSGHNTRGTGSSSSGVLMVGPNFRVGKKIGCGNFGELRLG KNLYTNEYVAIKLEPMKSRAPQLHLEYRFYKQLGSGDGIPQVYYFGPCGKYNAMVLELLG PSLEDLFDLCDRTFSLKTVLMIAIQLISRMEYVHSKNLIYRDVKPENFLIGRPGNKTQQV IHIIDFGLAKEYIDPETKKHIPYREHKSLTGTARYMSINTHLGKEQSRRDDLEALGHMFM YFLRGSLPWQGLKADTLKERYQKIGDTKRATPIEVLCENFPEMATYLRYVRRLDFFEKPD YDYLRKLFTDLFDRKGYMFDYEYDWIGKQLPTPVGAVQQDPALSSNREAHQHRDKMQQSK NQSADHRAAWDSQQANPHHLRAHLAADRHGGSVQVVSSTNGELNTDDPTAGRSNAPITAP TEVEVMDETKCCCFFKRRKRKTIQRHK >1344 bp ATGGAAAATAAAAAGAAAGACAAGGACAAATCAGATGATAGAATGGCACGACCTAGTGGT CGATCGGGACACAACACTCGAGGAACTGGGTCTTCATCGTCTGGAGTTTTAATGGTTGGA CCTAACTTTAGAGTTGGAAAAAAAATTGGATGTGGCAATTTTGGAGAATTACGATTAGGG AAAAATTTATACACAAATGAATATGTGGCAATTAAGTTGGAGCCCATGAAATCAAGAGCA CCACAGCTACATTTGGAATACAGATTCTATAAGCAGTTAGGATCTGGAGATGGTATACCT CAAGTTTACTATTTCGGCCCTTGTGGTAAATACAATGCTATGGTGCTGGAACTGCTGGGA CCTAGTTTGGAAGACTTGTTTGACTTGTGTGACAGAACATTTTCTCTTAAAACAGTTCTC ATGATAGCTATACAACTGATTTCTCGCATGGAATATGTCCATTCAAAGAACTTGATATAC AGAGATGTAAAACCTGAGAACTTCTTAATAGGACGACCAAGAAACAAAACCCAGCAAGTT ATTCACATTATAGATTTTGGTTTGGCAAAGGAATATATTGATCCGGAGACAAAGAAACAC ATACCATACAGAGAACACAAGAGCCTTACAGGAACAGCTAGATATATGAGCATAAACACA CATTTAGGAAAAGAACAAAGTAGAAGAGACGATTTAGAAGCTTTAGGTCATATGTTCATG TATTTTCTGAGAGGCAGTCTTCCTTGGCAAGGCTTAAAGGCTGACACATTAAAGGAGAGG TATCAGAAAATTGGAGATACAAAACGGGCTACACCAATAGAAGTGTTATGTGAAAATTTT CCAGAAATGGCAACATATCTTCGTTATGTAAGAAGGCTAGATTTTTTTGAAAAACCAGAC TATGAATACTTAAGAAAGCTTTTTACTGACTTGTTTGATCGAAAAGGATATATGTTTGAT TATGAATATGACTGGATTGGTAAACAGTTGCCTACTCCAGTGGGTGCAGTTCAGCAAGAT CCTGCTCTGTCATCAAACAGAGAAGCACATCAACACAGAGATAAGATGCAACAATCCAAA AACCAGTCGGCAGACCACAGGGCAGCTTGGGACTCCCAGCAGGCAAATCCCCACCATTTG AGAGCTCACCTTGCAGCAGACAGACATGGTGGCTCGGTACAGGTTGTAAGTTCTACAAAT GGAGAGTTAAACACAGATGACCCCACCGCAGGACGTTCAAATGCACCCATCACAGCCCCT ACTGAAGTAGAAGTGATGGATGAAACCAAGTGCTGCTGCTTTTTCAAACGAAGGAAAAGG AAAACCATACAGCGCCACAAATGA PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification "
drug:{[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID	" experimental This compound belongs to the nitrofurans. These are compounds containing a furan ring which bears a nitro group. Nitrofurans Organic Compounds Heterocyclic Compounds Furans Nitrofurans Oxadiazoles Nitronic Acids Nitro Compounds Organic Oxoazanium Compounds Polyamines Thioethers Enolates Carboxylic Acids azole oxadiazole nitronic acid nitro compound polyamine enolate thioether carboxylic acid organic oxoazanium carboxylic acid derivative amine organonitrogen compound logP 0.66 ALOGPS logS -3.2 ALOGPS Water Solubility 1.71e-01 g/l ALOGPS logP 0.55 ChemAxon IUPAC Name 2-{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid ChemAxon Traditional IUPAC Name {[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid ChemAxon Molecular Weight 271.207 ChemAxon Monoisotopic Weight 270.989905597 ChemAxon SMILES OC(=O)CSC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O ChemAxon Molecular Formula C8H5N3O6S ChemAxon InChI InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13) ChemAxon InChIKey InChIKey=ITBNJCVIFHSKRL-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 135.18 ChemAxon Refractivity 69.52 ChemAxon Polarizability 22.99 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.11 ChemAxon pKa (strongest basic) -3.1 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon ChEBI 43741 PubChem Compound 2817424 PubChem Substance 99444569 ChemSpider 2095728 PDB LIT BE0000747 Aldose reductase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Aldose reductase Involved in oxidoreductase activity Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies AKR1B1 7q35 Cytoplasm None 6.99 35723.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:381 GenAtlas AKR1B1 GeneCards AKR1B1 GenBank Gene Database J04795 GenBank Protein Database 178487 UniProtKB P15121 UniProt Accession ALDR_HUMAN Aldehyde reductase AR EC 1.1.1.21 >Aldose reductase ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQE KLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKE FFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPA VNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKH NKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCAL LSCTSHKDYPFHEEF >951 bp ATGGCAAGCCGTCTCCTGCTCAACAACGGCGCCAAGATGCCCATCCTGGGGTTGGGTACC TGGAAGTCCCCTCCAGGGCAGGTGACTGAGGCCGTGAAGGTGGCCATTGACGTCGGGTAC CGCCACATCGACTGTGCCCATGTGTACCAGAATGAGAATGAGGTGGGGGTGGCCATTCAG GAGAAGCTCAGGGAGCAGGTGGTGAAGCGTGAGGAGCTCTTCATCGTCAGCAAGCTGTGG TGCACGTACCATGAGAAGGGCCTGGTGAAAGGAGCCTGCCAGAAGACACTCAGCGACCTG AAGCTGGACTACCTGGACCTCTACCTTATTCACTGGCCGACTGGCTTTAAGCCTGGGAAG GAATTTTTCCCATTGGATGAGTCGGGCAATGTGGTTCCCAGTGACACCAACATTCTGGAC ACGTGGGCGGCCATGGAAGAGCTGGTGGATGAAGGGCTGGTGAAAGCTATTGGCATCTCC AACTTCAACCATCTCCAGGTGGAGATGATCTTAAACAAACCTGGCTTGAAGTATAAGCCT GCAGTTAACCAGATTGAGTGCCACCCATATCTCACTCAGGAGAAGTTAATCCAGTACTGC CAGTCCAAAGGCATCGTGGTGACCGCCTACAGCCCCCTCGGCTCTCCTGACAGGCCCTGG GCCAAGCCCGAGGACCCTTCTCTCCTGGAGGATCCCAGGATCAAGGCGATCGCAGCCAAG CACAATAAAACTACAGCCCAGGTCCTGATCCGGTTCCCCATGCAGAGGAACTTGGTGGTG ATCCCCAAGTCTGTGACACCAGAACGCATTGCTGAGAACTTTAAGGTCTTTGACTTTGAA CTGAGCAGCCAGGATATGACCACCTTACTCAGCTACAACAGGAACTGGAGGGTCTGTGCC TTGTTGAGCTGTACCTCCCACAAGGATTACCCCTTCCATGAAGAGTTTTGA PF00248 Aldo_ket_red function catalytic activity function oxidoreductase activity "
drug:{[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid	" experimental This compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Naphthalenes Organic Compounds Benzenoids Acenes and Derivatives Naphthalenes Benzene and Substituted Derivatives Organic Phosphonic Acids Polyamines Organofluorides Alkyl Fluorides benzene phosphonic acid derivative phosphonic acid polyamine organofluoride organohalogen alkyl halide alkyl fluoride logP 1.85 ALOGPS logS -2.7 ALOGPS Water Solubility 8.28e-01 g/l ALOGPS logP 1.63 ChemAxon IUPAC Name ({7-[difluoro(phosphono)methyl]naphthalen-2-yl}difluoromethyl)phosphonic acid ChemAxon Traditional IUPAC Name {7-[difluoro(phosphono)methyl]naphthalen-2-yl}difluoromethylphosphonic acid ChemAxon Molecular Weight 388.1453 ChemAxon Monoisotopic Weight 387.988873896 ChemAxon SMILES OP(O)(=O)C(F)(F)C1=CC2=CC(=CC=C2C=C1)C(F)(F)P(O)(O)=O ChemAxon Molecular Formula C12H10F4O6P2 ChemAxon InChI InChI=1S/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22) ChemAxon InChIKey InChIKey=VHKBLEYUHBIBNR-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 115.06 ChemAxon Refractivity 75.95 ChemAxon Polarizability 28.24 ChemAxon Rotatable Bond Count 4 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 0.19 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 446662 PubChem Substance 46505029 ChemSpider 393958 PDB FNP BE0000623 Tyrosine-protein phosphatase non-receptor type 1 Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Tyrosine-protein phosphatase non-receptor type 1 Involved in protein tyrosine phosphatase activity May play an important role in CKII- and p60c-src-induced signal transduction cascades PTPN1 20q13.1-q13.2 Endoplasmic reticulum; endoplasmic reticulum membrane; peripheral membrane protein; cytoplasmic side 409-431 6.21 49967.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:9642 GenAtlas PTPN1 GeneCards PTPN1 GenBank Gene Database M31724 GenBank Protein Database 190742 UniProtKB P18031 UniProt Accession PTN1_HUMAN EC 3.1.3.48 Protein-tyrosine phosphatase 1B PTP-1B >Tyrosine-protein phosphatase non-receptor type 1 MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLH QEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLK CAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWP DFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKD PSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLE PPPEHIPPPPRPPKRILEPHNGKCREFFPNHQWVKEETQEDKDCPIKEEKGSPLNAAPYG IESMSQDTEVRSRVVGGSLRGAQAASPAKGEPSLPEKDEDHALSYWKPFLVNMCVATVLT AGAYLCYRFLFNSNT >1308 bp ATGGAGATGGAAAAGGAGTTCGAGCAGATCGACAAGTCCGGGAGCTGGGCGGCCATTTAC CAGGATATCCGACATGAAGCCAGTGACTTCCCATGTAGAGTGGCCAAGCTTCCTAAGAAC AAAAACCGAAATAGGTACAGAGACGTCAGTCCCTTTGACCATAGTCGGATTAAACTACAT CAAGAAGATAATGACTATATCAACGCTAGTTTGATAAAAATGGAAGAAGCCCAAAGGAGT TACATTCTTACCCAGGGCCCTTTGCCTAACACATGCGGTCACTTTTGGGAGATGGTGTGG GAGCAGAAAAGCAGGGGTGTCGTCATGCTCAACAGAGTGATGGAGAAAGGTTCGTTAAAA TGCGCACAATACTGGCCACAAAAAGAAGAAAAAGAGATGATCTTTGAAGACACAAATTTG AAATTAACATTGATCTCTGAAGATATCAAGTCATATTATACAGTGCGACAGCTAGAATTG GAAAACCTTACAACCCAAGAAACTCGAGAGATCTTACATTTCCACTATACCACATGGCCT GACTTTGGAGTCCCTGAATCACCAGCCTCATTCTTGAACTTTCTTTTCAAAGTCCGAGAG TCAGGGTCACTCAGCCCGGAGCACGGGCCCGTTGTGGTGCACTGCAGTGCAGGCATCGGC AGGTCTGGAACCTTCTGTCTGGCTGATACCTGCCTCCTGCTGATGGACAAGAGGAAAGAC CCTTCTTCCGTTGATATCAAGAAAGTGCTGTTAGAAATGAGGAAGTTTCGGATGGGGTTG ATCCAGACAGCCGACCAGCTGCGCTTCTCCTACCTGGCTGTGATCGAAGGTGCCAAATTC ATCATGGGGGACTCTTCCGTGCAGGATCAGTGGAAGGAGCTTTCCCACGAGGACCTGGAG CCCCCACCCGAGCATATCCCCCCACCTCCCCGGCCACCCAAACGAATCCTGGAGCCACAC AATGGGAAATGCAGGGAGTTCTTCCCAAATCACCAGTGGGTGAAGGAAGAGACCCAGGAG GATAAAGACTGCCCCATCAAGGAAGAAAAAGGAAGCCCCTTAAATGCCGCACCCTACGGC ATCGAAAGCATGAGTCAAGACACTGAAGTTAGAAGTCGGGTCGTGGGGGGAAGTCTTCGA GGTGCCCAGGCTGCCTCCCCAGCCAAAGGGGAGCCGTCACTGCCCGAGAAGGACGAGGAC CATGCACTGAGTTACTGGAAGCCCTTCCTGGTCAACATGTGCGTGGCTACGGTCCTCACG GCCGGCGCTTACCTCTGCTACAGGTTCCTGTTCAACAGCAACACATAG PF00102 Y_phosphatase function hydrolase activity, acting on ester bonds function phosphoric ester hydrolase activity function phosphoric monoester hydrolase activity function phosphoprotein phosphatase activity function catalytic activity function protein tyrosine phosphatase activity function hydrolase activity process physiological process process metabolism process protein amino acid dephosphorylation process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification "