Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03712"

Predicate	Value (sorted: default)
rdfs:label	"RU85053"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Alpha Amino Acid Amides Biphenyls and Derivatives Amphetamines and Derivatives Phenylacetic Acid Derivatives Phenylpropylamines Benzoic Acids Benzoyl Derivatives Azepanes Dicarboxylic Acids and Derivatives Tertiary Carboxylic Acid Amides Polyols Lactams Tertiary Amines Secondary Carboxylic Acid Amides Carboxylic Acids Polyamines Enolates amphetamine or derivative phenylacetate phenylpropylamine benzoic acid benzoic acid or derivative benzoyl azepane benzene dicarboxylic acid derivative tertiary carboxylic acid amide tertiary amine carboxamide group polyol lactam secondary carboxylic acid amide enolate carboxylic acid polyamine organonitrogen compound amine logP 2.57 ALOGPS logS -5.5 ALOGPS Water Solubility 1.69e-03 g/l ALOGPS logP 3.16 ChemAxon IUPAC Name 2-(carboxymethyl)-5-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]benzoic acid ChemAxon Traditional IUPAC Name 2-(carboxymethyl)-5-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]benzoic acid ChemAxon Molecular Weight 585.6469 ChemAxon Monoisotopic Weight 585.247500489 ChemAxon SMILES CC(=O)N[C@@H](CC1=CC=C(CC(O)=O)C(=C1)C(O)=O)C(=O)N[C@@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O ChemAxon Molecular Formula C33H35N3O7 ChemAxon InChI InChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29+/m1/s1 ChemAxon InChIKey InChIKey=CEKLBQMULVLLTD-WDYNHAJCSA-N ChemAxon Polar Surface Area (PSA) 153.11 ChemAxon Refractivity 159.18 ChemAxon Polarizability 62.61 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 7 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 3.41 ChemAxon pKa (strongest basic) -1.4 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 0 ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 46936765 PubChem Substance 46505930 BindingDB 14694 PDB 853 BE0000838 Proto-oncogene tyrosine-protein kinase Src Human # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 # 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 Proto-oncogene tyrosine-protein kinase Src Involved in protein kinase activity SRC 20q12-q13 None 7.47 59704.0 Human HUGO Gene Nomenclature Committee (HGNC) 11283 GenAtlas SRC GeneCards SRC GenBank Gene Database AL133293 GenBank Protein Database 10635153 UniProtKB P12931 UniProt Accession SRC_HUMAN c- Src EC 2.7.10.2 p60-Src pp60c-src >Proto-oncogene tyrosine-protein kinase Src GSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGPSAAFAPAAAEP KLFGGFNSSDTVTSPQRAGPLAGGVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDW WLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESE TTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLC HRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLK PGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYL RLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTA RQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERG YRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL >1611 bp ATGGGTAGCAACAAGAGCAAGCCCAAGGATGCCAGCCAGCGGCGCCGCAGCCTGGAGCCC GCCGAGAACGTGCACGGCGCTGGCGGGGGCGCTTTCCCCGCCTCGCAGACCCCCAGCAAG CCAGCCTCGGCCGACGGCCACCGCGGCCCCAGCGCGGCCTTCGCCCCCGCGGCCGCCGAG CCCAAGCTGTTCGGAGGCTTCAACTCCTCGGACACCGTCACCTCCCCGCAGAGGGCGGGC CCGCTGGCCGGTGGAGTGACCACCTTTGTGGCCCTCTATGACTATGAGTCTAGGACGGAG ACAGACCTGTCCTTCAAGAAAGGCGAGCGGCTCCAGATTGTCAACAACACAGAGGGAGAC TGGTGGCTGGCCCACTCGCTCAGCACAGGACAGACAGGCTACATCCCCAGCAACTACGTG GCGCCCTCCGACTCCATCCAGGCTGAGGAGTGGTATTTTGGCAAGATCACCAGACGGGAG TCAGAGCGGTTACTGCTCAATGCAGAGAACCCGAGAGGGACCTTCCTCGTGCGAGAAAGT GAGACCACGAAAGGTGCCTACTGCCTCTCAGTGTCTGACTTCGACAACGCCAAGGGCCTC AACGTGAAGCACTACAAGATCCGCAAGCTGGACAGCGGCGGCTTCTACATCACCTCCCGC ACCCAGTTCAACAGCCTGCAGCAGCTGGTGGCCTACTACTCCAAACACGCCGATGGCCTG TGCCACCGCCTCACCACCGTGTGCCCCACGTCCAAGCCGCAGACTCAGGGCCTGGCCAAG GATGCCTGGGAGATCCCTCGGGAGTCGCTGCGGCTGGAGGTCAAGCTGGGCCAGGGCTGC TTTGGCGAGGTGTGGATGGGGACCTGGAACGGTACCACCAGGGTGGCCATCAAAACCCTG AAGCCTGGCACGATGTCTCCAGAGGCCTTCCTGCAGGAGGCCCAGGTCATGAAGAAGCTG AGGCATGAGAAGCTGGTGCAGTTGTATGCTGTGGTTTCAGAGGAGCCCATTTACATCGTC ACGGAGTACATGAGCAAGGGGAGTTTGCTGGACTTTCTCAAGGGGGAGACAGGCAAGTAC CTGCGGCTGCCTCAGCTGGTGGACATGGCTGCTCAGATCGCCTCAGGCATGGCGTACGTG GAGCGGATGAACTACGTCCACCGGGACCTTCGTGCAGCCAACATCCTGGTGGGAGAGAAC CTGGTGTGCAAAGTGGCGGACTTTGGGCTGGCTCGGCTCATTGAAGACAATGAGTACACG GCGCGGCAAGGTGCCAAATTCCCCATCAAGTGGACGGCTCCAGAAGCTGCCCTCTATGGC CGCTTCACCATCAAGTCGGACGTGTGGTCCTTCGGGATCCTGCTGACTGAGCTCACCACA AAGGGACGGGTGCCCTACCCTGGGATGGTGAACCGCGAGGTGCTGGACCAGGTGGAGCGG GGCTACCGGATGCCCTGCCCGCCGGAGTGTCCCGAGTCCCTGCACGACCTCATGTGCCAG TGCTGGCGGAAGGAGCCTGAGGAGCGGCCCACCTTCGAGTACCTGCAGGCCTTCCTGGAG GACTACTTCACGTCCACCGAGCCCCAGTACCAGCCCGGGGAGAACCTCTAG PF07714 Pkinase_Tyr PF00017 SH2 PF00018 SH3_1 function catalytic activity function protein-tyrosine kinase activity function ATP binding function transferase activity, transferring phosphorus-containing groups function kinase activity function nucleotide binding function protein kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process cell communication process metabolism process signal transduction process macromolecule metabolism process biopolymer metabolism process biopolymer modification process protein modification process intracellular signaling cascade process protein amino acid phosphorylation process physiological process process cellular process "
owl:sameAs	drug:EXPT00326

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

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