Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02669"

Predicate	Value (sorted: default)
rdfs:label	"RB106"
rdf:type	drugbank:drugs
drugbank:description	" 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 Phenylpyrrolidines Phenylpropylamines Pyrrolidine Carboxylic Acids Tertiary Carboxylic Acid Amides Pyrroles Tertiary Amines Secondary Carboxylic Acid Amides Enolates Carboxylic Acids Polyamines Alkylthiols n-acyl-alpha amino acid or derivative n-acyl-alpha-amino acid alpha-amino acid amide 2-phenylpyrrolidine phenylpropylamine alpha-amino acid or derivative pyrrolidine carboxylic acid pyrrolidine carboxylic acid or derivative benzene pyrrolidine tertiary carboxylic acid amide pyrrole tertiary amine secondary carboxylic acid amide carboxamide group alkylthiol polyamine enolate carboxylic acid amine organonitrogen compound logP 2.96 ALOGPS logS -4.6 ALOGPS Water Solubility 1.05e-02 g/l ALOGPS logP 2.64 ChemAxon IUPAC Name (2S,5R)-5-phenyl-1-{2-[(2S)-3-phenyl-2-sulfanylpropanamido]acetyl}pyrrolidine-2-carboxylic acid ChemAxon Traditional IUPAC Name (2S,5R)-5-phenyl-1-{2-[(2S)-3-phenyl-2-sulfanylpropanamido]acetyl}pyrrolidine-2-carboxylic acid ChemAxon Molecular Weight 412.502 ChemAxon Monoisotopic Weight 412.145677956 ChemAxon SMILES [H][C@](S)(CC1=CC=CC=C1)C(=O)NCC(=O)N1[C@@]([H])(CC[C@]1([H])C1=CC=CC=C1)C(O)=O ChemAxon Molecular Formula C22H24N2O4S ChemAxon InChI InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1 ChemAxon InChIKey InChIKey=ZWDQTNWLXALTOV-QYZOEREBSA-N ChemAxon Polar Surface Area (PSA) 86.71 ChemAxon Refractivity 111.66 ChemAxon Polarizability 43.13 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.83 ChemAxon pKa (strongest basic) -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 448087 PubChem Substance 46507102 ChemSpider 395001 PDB TI3 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 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 "
owl:sameAs	drug:EXPT03062

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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