Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50507786'   

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))	BDBM50507786 (CHEMBL4540110) Show SMILES CC(=O)c1cccc(c1)C(=O)Nc1ccc(cc1)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](C)(C2)c2ccc(F)cc2F)cc1 |r| Show InChI InChI=1S/C37H37F2N3O4/c1-25(43)27-4-3-5-28(20-27)36(44)40-30-7-9-31(10-8-30)41-16-18-42(19-17-41)32-11-13-33(14-12-32)45-23-26-22-37(2,46-24-26)34-15-6-29(38)21-35(34)39/h3-15,20-21,26H,16-19,22-24H2,1-2H3,(H,40,44)/t26-,37-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis				Eur J Med Chem 163: 320-332 (2019) Article DOI: 10.1016/j.ejmech.2018.11.056 BindingDB Entry DOI: 10.7270/Q2GM8BMD
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