Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04424"

PredicateValue (sorted: none)
drugbank:description
" 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 Phenylpropylamines Benzamides Benzoyl Derivatives Fatty Acid Esters Secondary Carboxylic Acid Amides Carboxylic Acid Esters Ethers Carboxylic Acids Polyamines Enolates Carboxamidines Monoalkylamines phenylpropylamine benzamide benzoyl fatty acid ester carboxylic acid ester carboxamide group secondary carboxylic acid amide amidine polyamine enolate ether carboxylic acid carboxylic acid amidine carboxylic acid derivative primary amine primary aliphatic amine amine organonitrogen compound logP 2.92 ALOGPS logS -5.5 ALOGPS Water Solubility 1.58e-03 g/l ALOGPS logP 3.14 ChemAxon IUPAC Name methyl (2R,3R)-3-({4-[3-(aminomethyl)phenyl]phenyl}formamido)-2-[(3-carbamimidoylphenyl)methyl]butanoate ChemAxon Traditional IUPAC Name methyl (2R,3R)-3-({4-[3-(aminomethyl)phenyl]phenyl}formamido)-2-[(3-carbamimidoylphenyl)methyl]butanoate ChemAxon Molecular Weight 458.5521 ChemAxon Monoisotopic Weight 458.231790846 ChemAxon SMILES COC(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)[C@@H](C)NC(=O)C1=CC=C(C=C1)C1=CC=CC(CN)=C1 ChemAxon Molecular Formula C27H30N4O3 ChemAxon InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1 ChemAxon InChIKey InChIKey=XFKVLKLCLYJKNF-MZNJEOGPSA-N ChemAxon Polar Surface Area (PSA) 131.29 ChemAxon Refractivity 144.56 ChemAxon Polarizability 51.49 ChemAxon Rotatable Bond Count 10 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 15 ChemAxon pKa (strongest basic) 11.46 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 5497056 PubChem Substance 46505559 BindingDB 12597 PDB RPR 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 "
owl:sameAs
rdfs:label
"RPR128515"
rdf:type

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

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