Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07987"

Predicate	Value (sorted: none)
rdfs:label	"[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER"
rdf:type	drugbank:drugs
drugbank:description	" 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 "

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

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