Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08640"

Predicate	Value (sorted: default)
rdfs:label	"(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID"
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 Benzenesulfonamides Toluenes Sulfonamides Sulfonyls Enolates Carboxylic Acids Polyamines Aldehydes Alcohols and Polyols toluene benzene sulfonamide sulfonyl sulfonic acid derivative enolate carboxylic acid polyamine organonitrogen compound amine alcohol aldehyde logP 0.43 ALOGPS logS -2.4 ALOGPS Water Solubility 1.20e+00 g/l ALOGPS logP 1.53 ChemAxon IUPAC Name (2S,3S)-3-formyl-2-[(4-methylbenzene)sulfonamidomethyl]pentanoic acid ChemAxon Traditional IUPAC Name (2S,3S)-3-formyl-2-(4-methylbenzenesulfonamidomethyl)pentanoic acid ChemAxon Molecular Weight 313.369 ChemAxon Monoisotopic Weight 313.098393413 ChemAxon SMILES [H][C@@](CC)(C=O)[C@@]([H])(CNS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O ChemAxon Molecular Formula C14H19NO5S ChemAxon InChI InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1 ChemAxon InChIKey InChIKey=IDDWUPNJUMHKFQ-DGCLKSJQSA-N ChemAxon Polar Surface Area (PSA) 100.54 ChemAxon Refractivity 78.03 ChemAxon Polarizability 31.01 ChemAxon Rotatable Bond Count 7 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.58 ChemAxon pKa (strongest basic) -7 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 6323526 PubChem Substance 99445111 ChemSpider 4883462 PDB TPX BE0003758 Chymotrypsin-like elastase family member 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 Chymotrypsin-like elastase family member 1 Involved in calcium ion binding Acts upon elastin CELA1 12q13 Secreted None 8.38 27798.0 Human HUGO Gene Nomenclature Committee (HGNC) GNC:3308 GeneCards CELA1 GenBank Gene Database AF120493 GenBank Protein Database 4731318 UniProtKB Q9UNI1 UniProt Accession CELA1_HUMAN Elastase-1 >Chymotrypsin-like elastase family member 1 MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGGTLIRQNWVMT AAHCVDYQKTFRVVAGDHNLSQNDGTEQYVSVQKIVVHPYWNSDNVAAGYDIALLRLAQS VTLNSYVQLGVLPQEGAILANNSPCYITGWGKTKTNGQLAQTLQQAYLPSVDYAICSSSS YWGSTVKNTMVCAGGDGVRSGCQGDSGGPLHCLVNGKYSVHGVTSFVSSRGCNVSRKPTV FTQVSAYISWINNVIASN >777 bp ATGCTGGTCCTTTATGGACACAGCACCCAGGACCTTCCGGAAACCAATGCCCGCGTAGTC GGAGGGACTGAGGCCGGGAGGAATTCCTGGCCCTCTCAGATTTCCCTCCAGTACCGGTCT GGAGGTTCCCGGTATCACACCTGTGGAGGGACCCTTATCAGACAGAACTGGGTGATGACA GCTGCTCACTGCGTGGATTACCAGAAGACTTTCCGCGTGGTGGCTGGAGACCATAACCTG AGCCAGAATGATGGCACTGAGCAGTACGTGAGTGTGCAGAAGATCGTGGTGCATCCATAC TGGAACAGCGATAACGTGGCTGCCGGCTATGACATCGCCCTGCTGCGCCTGGCCCAGAGC GTTACCCTCAATAGCTATGTCCAGCTGGGTGTTCTGCCCCAGGAGGGAGCCATCCTGGCT AACAACAGTCCCTGCTACATCACAGGCTGGGGCAAGACCAAGACCAATGGGCAGCTGGCC CAGACCCTGCAGCAGGCTTACCTGCCCTCTGTGGACTATGCCATCTGCTCCAGCTCCTCC TACTGGGGCTCCACTGTGAAGAACACCATGGTGTGTGCTGGTGGAGATGGAGTTCGCTCT GGATGCCAGGGTGACTCTGGGGGCCCCCTCCATTGCTTGGTGAATGGCAAGTATTCTCTC CATGGAGTGACCAGCTTTGTGTCCAGCCGGGGCTGTAATGTCTCCAGGAAGCCTACAGTC TTCACCCAGGTCTCTGCTTACATCTCCTGGATAAATAATGTCATCGCCTCCAACTGA PF00089 Trypsin function hydrolase activity function peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity process metabolism process macromolecule metabolism process protein metabolism process cellular protein metabolism process proteolysis process physiological process "

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

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