Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08564"

Predicate	Value (sorted: default)
rdfs:label	"(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide"
rdf:type	ns1:drugs
ns1:description	" experimental This compound belongs to the quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Quinazolinamines Organic Compounds Heterocyclic Compounds Naphthyridines Quinazolines Anilides Aminopyrimidines and Derivatives Bromobenzenes Aryl Bromides Enones Tertiary Amines Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Secondary Amines Enolates Organobromides aminopyrimidine bromobenzene benzene aryl halide aryl bromide pyrimidine enone secondary carboxylic acid amide carboxamide group tertiary amine polyamine carboxylic acid derivative enolate carboxylic acid secondary amine organohalogen amine organobromide organonitrogen compound logP 3.81 ALOGPS logS -4.6 ALOGPS Water Solubility 1.17e-02 g/l ALOGPS logP 4.04 ChemAxon IUPAC Name (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide ChemAxon Traditional IUPAC Name (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide ChemAxon Molecular Weight 426.31 ChemAxon Monoisotopic Weight 425.085122934 ChemAxon SMILES CN(C)C\C=C\C(=O)NC1=CC=C2N=CN=C(NC3=CC(Br)=CC=C3)C2=C1 ChemAxon Molecular Formula C20H20BrN5O ChemAxon InChI InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+ ChemAxon InChIKey InChIKey=ZCIXBBSRVLSRJQ-QPJJXVBHSA-N ChemAxon Polar Surface Area (PSA) 70.15 ChemAxon Refractivity 113.91 ChemAxon Polarizability 42.29 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 14.36 ChemAxon pKa (strongest basic) 8.81 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 5328969 PubChem Substance 99445035 ChemSpider 4486131 PDB SR2 BE0000838 Proto-oncogene tyrosine-protein kinase Src 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 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 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 function catalytic activity function protein-tyrosine kinase activity process biopolymer metabolism process biopolymer modification process protein modification process intracellular signaling cascade process protein amino acid phosphorylation process physiological process process cellular process process cell communication process metabolism process signal transduction process macromolecule metabolism "

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

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