Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50125278'   

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 3A4 (Homo sapiens (Human))	BDBM50125278 (CHEMBL274551 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...) Show SMILES CCCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(cc2)-c2ccc(cc2)C(F)(F)F)c(SCc2ccc(F)cc2)nc1=O Show InChI InChI=1S/C36H40F4N4O2S/c1-4-7-30-23-44(35(41-34(30)46)47-25-27-10-18-32(37)19-11-27)24-33(45)43(21-20-42(5-2)6-3)22-26-8-12-28(13-9-26)29-14-16-31(17-15-29)36(38,39)40/h8-19,23H,4-7,20-22,24-25H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibitory activity against CYP450 3A4 isozyme				Bioorg Med Chem Lett 13: 1067-70 (2003) BindingDB Entry DOI: 10.7270/Q2S75FPD
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