Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08641"

Predicate	Value (sorted: default)
rdfs:label	"(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Aminobenzenesulfonamides Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzenesulfonamides Beta Amino Acids and Derivatives Nitrobenzenes Sulfonyls Sulfonamides Nitronic Acids Nitro Compounds Polyamines Organic Oxoazanium Compounds Carboxylic Acids Enolates Aldehydes Alcohols and Polyols nitrobenzene sulfonic acid derivative sulfonamide sulfonyl nitronic acid nitro compound polyamine enolate carboxylic acid derivative carboxylic acid organic oxoazanium amine organonitrogen compound alcohol aldehyde logP 0.59 ALOGPS logS -3.4 ALOGPS Water Solubility 1.25e-01 g/l ALOGPS logP 0.95 ChemAxon IUPAC Name (2S,3S)-3-formyl-2-[(4-nitrobenzene)sulfonamidomethyl]pentanoic acid ChemAxon Traditional IUPAC Name (2S,3S)-3-formyl-2-(4-nitrobenzenesulfonamidomethyl)pentanoic acid ChemAxon Molecular Weight 344.34 ChemAxon Monoisotopic Weight 344.067821566 ChemAxon SMILES [H][C@@](CC)(C=O)[C@@]([H])(CNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O ChemAxon Molecular Formula C13H16N2O7S ChemAxon InChI InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1 ChemAxon InChIKey InChIKey=JPQYVEFTAZEPOD-BXKDBHETSA-N ChemAxon Polar Surface Area (PSA) 146.36 ChemAxon Refractivity 80.31 ChemAxon Polarizability 31.27 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 3.12 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 6323527 PubChem Substance 99445112 ChemSpider 4883463 PDB TPY 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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