Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50507989'   

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))	BDBM50507989 (CHEMBL4445670) Show SMILES CN1CCN(CC1)c1cnc2c(ncnc2c1)C1CCN(CC1)C(=O)c1ccc(OC(F)(F)F)cc1N Show InChI InChI=1S/C25H28F3N7O2/c1-33-8-10-34(11-9-33)17-12-21-23(30-14-17)22(32-15-31-21)16-4-6-35(7-5-16)24(36)19-3-2-18(13-20(19)29)37-25(26,27)28/h2-3,12-16H,4-11,29H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE 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
Bayer AG Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated with compound and measured by LC-MS/MS analysis				J Med Chem 62: 928-940 (2019) Article DOI: 10.1021/acs.jmedchem.8b01606 BindingDB Entry DOI: 10.7270/Q2FN19H1
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50507989 (CHEMBL4445670) Show SMILES CN1CCN(CC1)c1cnc2c(ncnc2c1)C1CCN(CC1)C(=O)c1ccc(OC(F)(F)F)cc1N Show InChI InChI=1S/C25H28F3N7O2/c1-33-8-10-34(11-9-33)17-12-21-23(30-14-17)22(32-15-31-21)16-4-6-35(7-5-16)24(36)19-3-2-18(13-20(19)29)37-25(26,27)28/h2-3,12-16H,4-11,29H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE 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
Bayer AG Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis				J Med Chem 62: 928-940 (2019) Article DOI: 10.1021/acs.jmedchem.8b01606 BindingDB Entry DOI: 10.7270/Q2FN19H1
					More data for this Ligand-Target Pair