Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04132"

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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 Amino Fatty Acids Dicarboxylic Acids and Derivatives Secondary Carboxylic Acid Amides Polyols Enolates Carboxylic Acids Polyamines Thioethers n-acyl-alpha-amino acid n-acyl-alpha amino acid or derivative alpha-amino acid amide alpha-amino acid or derivative dicarboxylic acid derivative carboxamide group polyol secondary carboxylic acid amide thioether polyamine carboxylic acid enolate amine organonitrogen compound logP -0.31 ALOGPS logS -4.3 ALOGPS Water Solubility 2.00e-02 g/l ALOGPS logP -2.4 ChemAxon IUPAC Name (1S)-1-carboxy-3-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(hexylsulfanyl)ethyl]carbamoyl}propan-1-aminium ChemAxon Traditional IUPAC Name (1S)-1-carboxy-3-{[(1S)-1-(carboxymethylcarbamoyl)-2-(hexylsulfanyl)ethyl]carbamoyl}propan-1-aminium ChemAxon Molecular Weight 392.491 ChemAxon Monoisotopic Weight 392.185531397 ChemAxon SMILES CCCCCCSC[C@@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O ChemAxon Molecular Formula C16H30N3O6S ChemAxon InChI InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12+/m0/s1 ChemAxon InChIKey InChIKey=HXJDWCWJDCOHDG-NWDGAFQWSA-O ChemAxon Polar Surface Area (PSA) 160.44 ChemAxon Refractivity 108.18 ChemAxon Polarizability 42.16 ChemAxon Rotatable Bond Count 15 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 5 ChemAxon pKa (strongest acidic) 1.81 ChemAxon pKa (strongest basic) 9.31 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon ChEBI 27704 PubChem Compound 46936899 PubChem Substance 46505872 PDB GTX BE0000962 Lactoylglutathione lyase 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 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 carbon-sulfur lyase activity function lactoylglutathione lyase activity function catalytic activity function lyase activity process physiological process process metabolism process macromolecule metabolism process carbohydrate metabolism BE0000812 Glutathione S-transferase Mu 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 Glutathione S-transferase Mu 4 Involved in glutathione transferase activity Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1- chloro-2,4-dinitrobenzene GSTM4 1p13.3 Cytoplasm None 5.69 25430.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4636 GenAtlas GSTM4 GeneCards GSTM4 GenBank Gene Database M96234 GenBank Protein Database 306819 UniProtKB Q03013 UniProt Accession GSTM4_HUMAN EC 2.5.1.18 GST class-mu 4 GSTM4-4 GTS-Mu2 >Glutathione S-transferase Mu 4 SMTLGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLP YLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQAMDVSNQLARVCYSPDFE KLKPEYLEELPTMMQHFSQFLGKRPWFVGDKITFVDFLAYDVLDLHRIFEPNCLDAFPNL KDFISRFEGLEKISAYMKSSRFLPKPLYTRVAVWGNK >657 bp ATGTCCATGACACTGGGGTACTGGGACATCCGCGGGCTGGCCCACGCCATCCGCCTGCTC CTGGAATACACAGACTCAAGCTACGAGGAAAAGAAGTATACGATGGGGGACGCTCCTGAC TATGACAGAAGCCAGTGGCTGAATGAAAAATTCAAGCTGGGCCTAGACTTTCCCAATCTG CCCTACTTGATTGATGGGGCTCACAAGATCACCCAGAGCAACGCCATCCTGTGCTACATT GCCCGCAAGCACAACCTGTGTGGGGAGACAGAAGAGGAGAAGATTCGTGTGGACATTTTG GAGAACCAGGCTATGGACGTCTCCAATCAGCTGGCCAGAGTCTGCTACAGCCCTGACTTT GAGAAACTGAAGCCAGAATACTTGGAGGAACTTCCTACAATGATGCAGCACTTCTCACAG TTCCTGGGGAAGAGGCCATGGTTTGTTGGAGACAAGATCACCTTTGTAGATTTCCTCGCC TATGATGTCCTTGACCTCCACCGTATATTTGAGCCCAACTGCTTGGACGCCTTTCCAAAT CTGAAGGACTTCATCTCCCGCTTTGAGGGCTTGGAGAAGATCTCTGCCTACATGAAGTCC AGCCGCTTCCTCCCAAAACCTCTGTACACAAGGGTGGCTGTCTGGGGCAACAAGTAA PF00043 GST_C PF02798 GST_N function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function glutathione transferase activity function catalytic activity process metabolism process physiological process 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 # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: 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 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 transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function glutathione transferase activity function catalytic activity process metabolism process physiological process BE0002659 Glutathione S-transferase Plasmodium falciparum unknown Glutathione S-transferase Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. May also function as a storage protein or ligandin for parasitotoxic ferriprotoporphyrin IX (hemin) GST None 6.28 24789.0 Plasmodium falciparum GenBank Gene Database AF426836 UniProtKB Q8MU52 UniProt Accession GST_PLAFA EC 2.5.1.18 PfGST >Glutathione S-transferase MGDNIVLYYFDARGKAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKKEKDTPFEQVP ILQIGDLILAQSQAIVRYLSKKYNICGESELNEFYADMIFCGVQDIHYKFNNTNLFKQNE TTFLNEDLPKWSGYFEKLLKKNHTNNNNDKYYFVGNNLTYADLAVFNLYDDIETKYPSSL KNFPLLKAHNEFISNLPNIKNYITNRKESVY >642 bp ATGAAGCTTGGAGATAATATAGTGTTATATTATTTTGATGCAAGGGGTAAAGCTGAATTG ATAAGATTAATTTTTGCCTACCTTGGAATAGAATATACAGATAAAAGATTTGGAGTAAAC GGTGATGCTTTTGTTGAATTTAAAAATTTTAAAAAAGAAAAGGATACTCCTTTTGAGCAA GTACCCATATTACAAATTGGAGATTTGATATTAGCTCAAAGCCAAGCTATAGTTCGTTAT TTATCAAAAAAATATAATATATGTGGTGAAAGTGAATTGAATGAATTTTATGCAGATATG ATATTTTGTGGTGTTCAGGATATTCATTATAAATTTAATAATACCAATTTATTTAAACAA AATGAAACAACTTTTTTAAATGAGGATTTACCAAAATGGTCAGGTTATTTTGAGAAACTT TTAAAAAAAAATCATACAAATAATAATAATGATAAATATTATTTTGTAGGTAATAATTTA ACATATGCTGACCTAGCTGTTTTTAATTTATATGATGATATTGAAACAAAATATCCAAGT AGCTTGAAAAATTTCCCTTTATTAAAAGCTCATAATGAATTTATAAGTAACTTGCCTAAT ATCAAAAATTATATAACTAATAGAAAAGAAAGTGTATACTAA PF00043 GST_C PF02798 GST_N BE0002281 Glutathione S-transferase A1 Human unknown Glutathione S-transferase A1 Involved in glutathione transferase activity Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles GSTA1 6p12.1 Cytoplasm None 9.34 25631.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4626 GenAtlas GSTA1 GeneCards GSTA1 GenBank Gene Database M15872 GenBank Protein Database 306809 UniProtKB P08263 UniProt Accession GSTA1_HUMAN EC 2.5.1.18 GST class-alpha member 1 GST- epsilon GSTA1-1 GTH1 HA subunit 1 >Glutathione S-transferase A1 MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEI DGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAK LALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPL LKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF >669 bp ATGGCAGAGAAGCCCAAGCTCCACTACTTCAATGCACGGGGCAGAATGGAGTCCACCCGG TGGCTCCTGGCTGCAGCTGGAGTAGAGTTTGAAGAGAAATTTATAAAATCTGCAGAAGAT TTGGACAAGTTAAGAAATGATGGATATTTGATGTTCCAGCAAGTGCCAATGGTTGAGATT GATGGGATGAAGCTGGTGCAGACCAGAGCCATTCTCAACTACATTGCCAGCAAATACAAC CTCTATGGGAAAGACATAAAGGAGAGAGCCCTGATTGATATGTATATAGAAGGTATAGCA GATTTGGGTGAAATGATCCTCCTTCTGCCCGTATGTCCACCTGAGGAAAAAGATGCCAAG CTTGCCTTGATCAAGGAGAAAATAAAAAATCGCTACTTCCCTGCCTTTGAAAAAGTCTTA AAGAGCCATGGACAAGACTACCTTGTTGGCAACAAGCTGAGCCGGGCTGACATTCATCTG GTGGAACTTCTCTACTACGTCGAGGAGCTTGACTCCAGTCTTATCTCCAGCTTCCCTCTG CTGAAGGCCCTGAAAACCAGAATCAGCAACCTGCCCACAGTGAAGAAGTTTCTACAGCCT GGCAGCCCAAGGAAGCCTCCCATGGATGAGAAATCTTTAGAAGAAGCAAGGAAGATTTTC AGGTTTTAA PF00043 GST_C PF02798 GST_N function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function glutathione transferase activity function catalytic activity process metabolism process physiological process BE0004541 Glutathione S-transferase theta-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 Glutathione S-transferase theta-2 GSTT2 Human UniProtKB P0CG29 UniProt Accession GST2_HUMAN BE0002281 Glutathione S-transferase A1 Human unknown Glutathione S-transferase A1 Involved in glutathione transferase activity Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles GSTA1 6p12.1 Cytoplasm None 9.34 25631.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4626 GenAtlas GSTA1 GeneCards GSTA1 GenBank Gene Database M15872 GenBank Protein Database 306809 UniProtKB P08263 UniProt Accession GSTA1_HUMAN EC 2.5.1.18 GST class-alpha member 1 GST- epsilon GSTA1-1 GTH1 HA subunit 1 >Glutathione S-transferase A1 MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEI DGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAK LALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPL LKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF >669 bp ATGGCAGAGAAGCCCAAGCTCCACTACTTCAATGCACGGGGCAGAATGGAGTCCACCCGG TGGCTCCTGGCTGCAGCTGGAGTAGAGTTTGAAGAGAAATTTATAAAATCTGCAGAAGAT TTGGACAAGTTAAGAAATGATGGATATTTGATGTTCCAGCAAGTGCCAATGGTTGAGATT GATGGGATGAAGCTGGTGCAGACCAGAGCCATTCTCAACTACATTGCCAGCAAATACAAC CTCTATGGGAAAGACATAAAGGAGAGAGCCCTGATTGATATGTATATAGAAGGTATAGCA GATTTGGGTGAAATGATCCTCCTTCTGCCCGTATGTCCACCTGAGGAAAAAGATGCCAAG CTTGCCTTGATCAAGGAGAAAATAAAAAATCGCTACTTCCCTGCCTTTGAAAAAGTCTTA AAGAGCCATGGACAAGACTACCTTGTTGGCAACAAGCTGAGCCGGGCTGACATTCATCTG GTGGAACTTCTCTACTACGTCGAGGAGCTTGACTCCAGTCTTATCTCCAGCTTCCCTCTG CTGAAGGCCCTGAAAACCAGAATCAGCAACCTGCCCACAGTGAAGAAGTTTCTACAGCCT GGCAGCCCAAGGAAGCCTCCCATGGATGAGAAATCTTTAGAAGAAGCAAGGAAGATTTTC AGGTTTTAA PF00043 GST_C PF02798 GST_N function transferase activity function transferase activity, transferring alkyl or aryl (other than methyl) groups function glutathione transferase activity function catalytic activity process metabolism process physiological process unknown unknown "
rdfs:label
"S-Hexylglutathione"
owl:sameAs
drug:EXPT01664

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

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