Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM180052'   

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))	BDBM180052 (US9133148, 9aq) Show SMILES FC(F)(F)C(OC(=O)N1CCN(Cc2ccc(cc2N2CCCC2)C(F)(F)F)CC1)C(F)(F)F Show InChI InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abide Therapeutics Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP3A4				J Med Chem 61: 9062-9084 (2018) Article DOI: 10.1021/acs.jmedchem.8b00951 BindingDB Entry DOI: 10.7270/Q2TH8QZH
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