Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03602"

PredicateValue (sorted: none)
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 Benzene and Substituted Derivatives Secondary Carboxylic Acid Amides Polyols Thioethers Carboxylic Acids Enolates Polyamines Monoalkylamines n-acyl-alpha-amino acid n-acyl-alpha amino acid or derivative alpha-amino acid amide alpha-amino acid or derivative benzene dicarboxylic acid derivative carboxamide group secondary carboxylic acid amide polyol thioether polyamine carboxylic acid enolate amine primary amine primary aliphatic amine organonitrogen compound logP -1.9 ALOGPS logS -3.5 ALOGPS Water Solubility 1.16e-01 g/l ALOGPS logP -2.9 ChemAxon IUPAC Name (2S)-2-amino-4-{[(1S)-2-(benzylsulfanyl)-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid ChemAxon Traditional IUPAC Name (2S)-2-amino-4-{[(1S)-2-(benzylsulfanyl)-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid ChemAxon Molecular Weight 397.446 ChemAxon Monoisotopic Weight 397.130756173 ChemAxon SMILES N[C@@H](CCC(=O)N[C@H](CSCC1=CC=CC=C1)C(=O)NCC(O)=O)C(O)=O ChemAxon Molecular Formula C17H23N3O6S ChemAxon InChI InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13+/m0/s1 ChemAxon InChIKey InChIKey=XYJWEQWNNKNSFU-QWHCGFSZSA-N ChemAxon Polar Surface Area (PSA) 158.82 ChemAxon Refractivity 98.43 ChemAxon Polarizability 40.21 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 7 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 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936726 PubChem Substance 46507389 PDB GSB 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 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 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 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-Benzyl-Glutathione"
owl:sameAs
drug:EXPT01647
rdf:type
drugbank:drugs

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

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