Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50507785'   

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))	BDBM50507785 (CHEMBL4587117) Show SMILES CC1(OCC(COc2ccc(cc2)N2CCN(CC2)c2ccc(cc2)-n2cnn(CCC(O)=O)c2=O)O1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C32H33Cl2N5O6/c1-32(28-11-2-22(33)18-29(28)34)44-20-27(45-32)19-43-26-9-7-24(8-10-26)37-16-14-36(15-17-37)23-3-5-25(6-4-23)38-21-35-39(31(38)42)13-12-30(40)41/h2-11,18,21,27H,12-17,19-20H2,1H3,(H,40,41)	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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