Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50380672'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50380672 (CHEMBL2017276) Show SMILES COc1cc2c(Nc3ccccc3C(=O)c3ccccn3)c(cnc2cc1-c1c(C)noc1C)C(N)=O |(7.23,1.46,;7.23,-.08,;8.56,-.85,;9.89,-.08,;11.22,-.84,;12.55,-.07,;12.54,1.47,;11.21,2.24,;9.89,1.45,;8.55,2.21,;8.54,3.76,;9.87,4.53,;11.21,3.77,;12.54,4.54,;13.87,3.78,;12.54,6.08,;11.2,6.84,;11.19,8.39,;12.53,9.17,;13.87,8.39,;13.87,6.85,;13.89,-.83,;13.9,-2.38,;12.56,-3.15,;11.23,-2.38,;9.89,-3.16,;8.56,-2.39,;7.22,-3.16,;7.19,-4.7,;8.42,-5.63,;5.72,-5.15,;4.84,-3.88,;5.77,-2.66,;5.32,-1.18,;15.22,-.05,;16.55,-.81,;15.21,1.49,)| Show InChI InChI=1S/C28H23N5O4/c1-15-25(16(2)37-33-15)19-12-23-18(13-24(19)36-3)26(20(14-31-23)28(29)35)32-21-9-5-4-8-17(21)27(34)22-10-6-7-11-30-22/h4-14H,1-3H3,(H2,29,35)(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of CYP2C9				Bioorg Med Chem Lett 22: 2963-7 (2012) Article DOI: 10.1016/j.bmcl.2012.01.125 BindingDB Entry DOI: 10.7270/Q2ZC83VK
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