Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2D6' and Ligand = 'BDBM50297371'   

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))	BDBM50297371 (3-(3-(tert-butylthio)-5-(pyridin-2-ylmethoxy)-1-(4...) Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(cc2)-c2ncccn2)c2ccc(OCc3ccccn3)cc12 Show InChI InChI=1S/C34H36N4O3S/c1-33(2,3)42-30-27-19-26(41-22-25-9-6-7-16-35-25)14-15-28(27)38(29(30)20-34(4,5)32(39)40)21-23-10-12-24(13-11-23)31-36-17-8-18-37-31/h6-19H,20-22H2,1-5H3,(H,39,40)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>10	n/a	n/a	n/a	n/a	n/a	n/a
Amira Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2D6				J Med Chem 52: 5803-15 (2009) Article DOI: 10.1021/jm900945d BindingDB Entry DOI: 10.7270/Q2G44QB1
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