Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07955"

Predicate	Value (sorted: default)
rdfs:label	"(2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. Phenylacetic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Phenylacetic Acid Derivatives Benzoyl Derivatives Anilines Primary Aromatic Amines Carboxylic Acid Esters Enolates Ethers Polyamines Organobromides Alkyl Bromides Aldehydes benzoyl aniline primary aromatic amine carboxylic acid ester carboxylic acid derivative polyamine enolate ether organohalogen organobromide amine primary amine organonitrogen compound alkyl halide alkyl bromide aldehyde logP 1.82 ALOGPS logS -3.4 ALOGPS Water Solubility 1.19e-01 g/l ALOGPS logP 1.49 ChemAxon IUPAC Name 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate ChemAxon Traditional IUPAC Name 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate ChemAxon Molecular Weight 286.122 ChemAxon Monoisotopic Weight 285.000055902 ChemAxon SMILES NC1=CC(C=O)=C(CC(=O)OCCBr)C=C1 ChemAxon Molecular Formula C11H12BrNO3 ChemAxon InChI InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2 ChemAxon InChIKey InChIKey=SMKXVWWBCFWRMP-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 69.39 ChemAxon Refractivity 65.75 ChemAxon Polarizability 24.82 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest basic) 3.14 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 4634717 PubChem Substance 99444426 ChemSpider 3824992 PDB IBR 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 "

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