Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2D6' and Ligand = 'BDBM50143968'   

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 2D6 (Homo sapiens (Human))	BDBM50143968 (4-Fluoro-N-(2-{4-[2-hydroxy-3-(4-methoxy-phenoxy)-...) Show SMILES COc1ccc(OCC(O)CN2CCN(CC2)C(CNC(=O)c2ccc(F)cc2)c2ccccc2)cc1 Show InChI InChI=1S/C29H34FN3O4/c1-36-26-11-13-27(14-12-26)37-21-25(34)20-32-15-17-33(18-16-32)28(22-5-3-2-4-6-22)19-31-29(35)23-7-9-24(30)10-8-23/h2-14,25,28,34H,15-21H2,1H3,(H,31,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
ArQule Inc Curated by ChEMBL					Assay Description Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico				Bioorg Med Chem Lett 14: 2025-30 (2004) Article DOI: 10.1016/j.bmcl.2004.02.078 BindingDB Entry DOI: 10.7270/Q22J6B8R
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