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Predicate	Value (sorted: none)
ns1:description	" experimental This compound belongs to the phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety whose imidazole ring attacthed to a phenyl group. Phenylbenzimidazoles Organic Compounds Heterocyclic Compounds Benzimidazoles Phenylbenzimidazoles Phenylimidazoles Benzamides Benzoyl Derivatives Anisoles Alkyl Aryl Ethers Primary Carboxylic Acid Amides Enolates Polyamines Carboxylic Acids 2-phenylimidazole benzamide anisole benzoyl phenol ether alkyl aryl ether benzene azole imidazole primary carboxylic acid amide carboxamide group carboxylic acid ether enolate polyamine carboxylic acid derivative amine organonitrogen compound logP 2.04 ALOGPS logS -3.4 ALOGPS Water Solubility 1.00e-01 g/l ALOGPS logP 1.98 ChemAxon IUPAC Name 2-(3-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxamide ChemAxon Traditional IUPAC Name 2-(3-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxamide ChemAxon Molecular Weight 267.2826 ChemAxon Monoisotopic Weight 267.100776675 ChemAxon SMILES COC1=CC=CC(=C1)C1=NC2=C(N1)C=CC=C2C(N)=O ChemAxon Molecular Formula C15H13N3O2 ChemAxon InChI InChI=1S/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18) ChemAxon InChIKey InChIKey=NVVWVYYHTKCIAE-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 81 ChemAxon Refractivity 85.61 ChemAxon Polarizability 28.62 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 10.33 ChemAxon pKa (strongest basic) 4.07 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 1511 PubChem Substance 46505442 ChemSpider 1459 PDB BZC BE0001717 Poly [ADP-ribose] polymerase 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 Poly [ADP-ribose] polymerase 1 Involved in DNA binding Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This modification follows DNA damages and appears as an obligatory step in a detection/signaling pathway leading to the reparation of DNA strand breaks PARP1 1q41-q42 Nucleus None 9.34 113085.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:270 GenAtlas PARP1 GeneCards PARP1 GenBank Gene Database X16674 GenBank Protein Database 1017423 UniProtKB P09874 UniProt Accession PARP1_HUMAN ADPRT EC 2.4.2.30 NAD(+) ADP-ribosyltransferase 1 PARP-1 Poly[ADP-ribose] synthetase 1 >Poly [ADP-ribose] polymerase 1 MAESSDKLYRVEYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPHWYHFSCFWKV GHSIRHPDVEVDGFSELRWDDQQKVKKTAEAGGVTGKGQDGIGSKAEKTLGDFAAEYAKS NRSTCKGCMEKIEKGQVRLSKKMVDPEKPQLGMIDRWYHPGCFVKNREELGFRPEYSASQ LKGFSLLATEDKEALKKQLPGVKSEGKRKGDEVDGVDEVAKKKSKKEKDKDSKLEKALKA QNDLIWNIKDELKKVCSTNDLKELLIFNKQQVPSGESAILDRVADGMVFGALLPCEECSG QLVFKSDAYYCTGDVTAWTKCMVKTQTPNRKEWVTPKEFREISYLKKLKVKKQDRIFPPE TSASVAATPPPSTASAPAAVNSSASADKPLSNMKILTLGKLSRNKDEVKAMIEKLGGKLT GTANKASLCISTKKEVEKMNKKMEEVKEANIRVVSEDFLQDVSASTKSLQELFLAHILSP WGAEVKAEPVEVVAPRGKSGAALSKKSKGQVKEEGINKSEKRMKLTLKGGAAVDPDSGLE HSAHVLEKGGKVFSATLGLVDIVKGTNSYYKLQLLEDDKENRYWIFRSWGRVGTVIGSNK LEQMPSKEDAIEHFMKLYEEKTGNAWHSKNFTKYPKKFYPLEIDYGQDEEAVKKLTVNPG TKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAV SQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRG GSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIE REGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADM VSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSA NISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTSLW >3045 bp ATGGCGGAGTCTTCGGATAAGCTCTATCGAGTCGAGTACGCCAAGAGCGGGCGCGCCTCT TGCAAGAAATGCAGCGAGAGCATCCCCAAGGACTCGCTCCGGATGGCCATCATGGTGCAG TCGCCCATGTTTGATGGAAAAGTCCCACACTGGTACCACTTCTCCTGCTTCTGGAAGGTG GGCCACTCCATCCGGCACCCTGACGTTCAGGTGGATGGGTTCTCTGAGCTTCGGTGGGAT GACCAGCAGAAAGTCAAGAAGACAGCGGAAGCTGGAGGAGTGACAGGCAAAGGCCAGGAT GGAATTGGTAGCAAGGCAGAGAAGACTCTGGGTGACTTTGCAGCAGAGTATGCCAAGTCC AACAGAAGTACGTGCAAGGGGTGTATGGAGAAGATAGAAAAGGGCCAGGTGCGCCTGTCC AAGAAGATGGTGGACCCGGAGAAGCCACAGCTAGGCATGATTGACCGCTGGTACCATCCA GGCTGCTTTGTCAAGAACAGGGAGGAGCTGGGTTTCCGGCCCGAGTACAGTGCGAGTCAG CTCAAGGGCTTCAGCCTCCTTGCTACAGAGGATAAAGAAGCCCTGAAGAAGCAGCTCCCA GGAGTCAAGAGTGAAGGAAAGAGAAAAGGCGATGAGGTGGATGGAGTGGATGAAGTGGCG AAGAAGAAATCTAAAAAAGAAAAAGACAAGGATAGTAAGCTTGAAAAAGCCCTAAAGGCT CAGAACGACCTGATCTGGAACATCAAGGACGAGCTAAAGAAAGTGTGTTCAACTAATGAC CTGAAGGAGCTACTCATCTTCAACAAGCAGCAAGTGCCTTCTGGGGAGTCGGCGATCTTG GACCGAGTAGCTGATGGCATGGTGTTCGGTGCCCTCCTTCCCTGCGAGGAATGCTCGGGT CAGCTGGTCTTCAAGAGCGATGCCTATTACTGCACTGGGGACGTCACTGCCTGGACCAAG TGTATGGTCAAGACACAGACACCCAACCGGAAGGAGTGGGTAACCCCAAAGGAATTCCGA GAAATCTCTTACCTCAAGAAATTGAAGGTTAAAAAGCAGGACCGTATATTCCCCCCAGAA ACCAGCGCCTCCGTGGCGGCCACGCCTCCGCCCTCCACAGCCTCGGCTCCTGCTGCTGTG AACTCCTCTGCTTCAGCAGATAAGCCATTATCCAACATGAAGATCCTGACTCTCGGGAAG CTGTCCCGGAACAAGGATGAAGTGAAGGCCATGATTGAGAAACTCGGGGGGAAGTTGACG GGGACGGCCAACAAGGCTTCCCTGTGCATCAGCACCAAAAAGGAGGTGGAAAAGATGAAT AAGAAGATGGAGGAAGTAAAGGAAGCCAACATCCGAGTTGTGTCTGAGGACTTCCTCCAG GACGTCTCCGCCTCCACCAAGAGCCTTCAGGAGTTGTTCTTAGCGCACATCTTGTCCCCT TGGGGGGCAGAGGTGAAGGCAGAGCCTGTTGAAGTTGTGGCCCCAAGAGGGAAGTCAGGG GCTGCGCTCTCCAAAAAAAGCAAGGGCCAGGTCAAGGAGGAAGGTATCAACAAATCTGAA AAGAGAATGAAATTAACTCTTAAAGGAGGAGCAGCTGTGGATCCTGATTCTGGACTGGAA CACTCTGCGCATGTCCTGGAGAAAGGTGGGAAGGTCTTCAGTGCCACCCTTGGCCTGGTG GACATCGTTAAAGGAACCAACTCCTACTACAAGCTGCAGCTTCTGGAGGACGACAAGGAA AACAGGTATTGGATATTCAGGTCCTGGGGCCGTGTGGGTACGGTGATCGGTAGCAACAAA CTGGAACAGATGCCGTCCAAGGAGGATGCCATTGAGCACTTCATGAAATTATATGAAGAA AAAACCGGGAACGCTTGGCACTCCAAAAATTTCACGAAGTATCCCAAAAAGTTCTACCCC CTGGAGATTGACTATGGCCAGGATGAAGAGGCAGTGAAGAAGCTGACAGTAAATCCTGGC ACCAAGTCCAAGCTCCCCAAGCCAGTTCAGGACCTCATCAAGATGATCTTTGATGTGGAA AGTATGAAGAAAGCCATGGTGGAGTATGAGATCGACCTTCAGAAGATGCCCTTGGGGAAG CTGAGCAAAAGGCAGATCCAGGCCGCATACTCCATCCTCAGTGAGGTCCAGCAGGCGGTG TCTCAGGGCAGCAGCGACTCTCAGATCCTGGATCTCTCAAATCGCTTTTACACCCTGATC CCCCACGACTTTGGGATGAAGAAGCCTCCGCTCCTGAACAATGCAGACAGTGTGCAGGCC AAGGTGGAAATGCTTGACAACCTGCTGGACATCGAGGTGGCCTACAGTCTGCTCAGGGGA GGGTCTGATGATAGCAGCAAGGATCCCATCGATGTCAACTATGAGAAGCTCAAAACTGAC ATTAAGGTGGTTGACAGAGATTCTGAAGAAGCCGAGATCATCAGGAAGTATGTTAAGAAC ACTCATGCAACCACACACAATGCGTATGACTTGGAAGTCATCGATATCTTTAAGATAGAG CGTGAAGGCGAATGCCAGCGTTACAAGCCCTTTAAGCAGCTTCATAACCGAAGATTGCTG TGGCACGGGTCCAGGACCACCAACTTTGCTGGGATCCTGTCCCAGGGTCTTCGGATAGCC CCGCCTGAAGCGCCCGTGACAGGCTACATGTTTGGTAAAGGGATCTATTTCGCTGACATG GTCTCCAAGAGTGCCAACTACTGCCATACGTCTCAGGGAGACCCAATAGGCTTAATCCTG TTGGGAGAAGTTGCCCTTGGAAACATGTATGAACTGAAGCACGCTTCACATATCAGCAAG TTACCCAAGGGCAAGCACAGTGTCAAAGGTTTGGGCAAAACTACCCCTGATCCTTCAGCT AACATTAGTCTGGATGGTGTAGACGTTCCTCTTGGGACCGGGATTTCATCTGGTGTGAAT GACACCTCTCTACTATATAACGAGTACATTGTCTATGATATTGCTCAGGTAAATCTGAAG TATCTGCTGAAACTGAAATTCAATTTTAAGACCTCCCTGTGGTAA PF00645 zf-PARP PF00644 PARP PF00533 BRCT PF08063 PADR1 PF02877 PARP_reg PF05406 WGR component organelle component membrane-bound organelle component intracellular membrane-bound organelle component nucleus component cell component intracellular function catalytic activity function nucleic acid binding function transferase activity, transferring pentosyl groups function DNA binding function transferase activity function transferase activity, transferring glycosyl groups function binding function NAD+ ADP-ribosyltransferase activity process metabolism process cellular metabolism process macromolecule metabolism process biopolymer metabolism process nucleobase, nucleoside, nucleotide and nucleic acid metabolism process biopolymer modification process protein modification process DNA metabolism process protein amino acid ADP-ribosylation process physiological process "
rdfs:label	"2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide"
owl:sameAs	?:EXPT00788
rdf:type	ns1:drugs

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

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