Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06951"

Predicate	Value (sorted: none)
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Benzenesulfonamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzenesulfonamides Alpha Amino Acids and Derivatives Toluenes Amino Fatty Acids Dicarboxylic Acids and Derivatives Sulfonyls Sulfonamides Polyols Enolates Carboxylic Acids Polyamines succinic_acid toluene dicarboxylic acid derivative sulfonamide sulfonic acid derivative sulfonyl polyol carboxylic acid derivative enolate polyamine carboxylic acid amine alcohol organonitrogen compound logP 0.28 ALOGPS logS -2.8 ALOGPS Water Solubility 5.19e-01 g/l ALOGPS logP 1.71 ChemAxon IUPAC Name (2R,3S)-2-ethyl-3-[(4-methylbenzene)sulfonamido]butanedioic acid ChemAxon Traditional IUPAC Name (2R,3S)-2-ethyl-3-(4-methylbenzenesulfonamido)butanedioic acid ChemAxon Molecular Weight 315.342 ChemAxon Monoisotopic Weight 315.077657971 ChemAxon SMILES [H][C@](CC)(C(O)=O)[C@]([H])(NS(=O)(=O)C1=CC=C(C)C=C1)C(O)=O ChemAxon Molecular Formula C13H17NO6S ChemAxon InChI InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1 ChemAxon InChIKey InChIKey=KPHLTCNXHCHMOW-MNOVXSKESA-N ChemAxon Polar Surface Area (PSA) 120.77 ChemAxon Refractivity 73.94 ChemAxon Polarizability 29.73 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.15 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 444650 PubChem Substance 99443422 ChemSpider 392521 PDB 2BL 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 peptidase activity function endopeptidase activity function serine-type endopeptidase activity function catalytic activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "
rdfs:label	"(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid"

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

The resource does not appear as an object

Context graph