Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50322853'   

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))	BDBM50322853 ((1R,5S/1S,5R)-3-(3-{[4-Methyl-5-(4-methyl-1,3-oxaz...) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC3CC3(C2)c2cccc(c2)C(F)(F)F)n1C Show InChI InChI=1S/C22H24F3N5OS/c1-14-18(31-13-26-14)19-27-28-20(29(19)2)32-8-4-7-30-11-17-10-21(17,12-30)15-5-3-6-16(9-15)22(23,24)25/h3,5-6,9,13,17H,4,7-8,10-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate				Bioorg Med Chem Lett 20: 4566-8 (2010) Article DOI: 10.1016/j.bmcl.2010.06.018 BindingDB Entry DOI: 10.7270/Q29G5N00
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50322853 ((1R,5S/1S,5R)-3-(3-{[4-Methyl-5-(4-methyl-1,3-oxaz...) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC3CC3(C2)c2cccc(c2)C(F)(F)F)n1C Show InChI InChI=1S/C22H24F3N5OS/c1-14-18(31-13-26-14)19-27-28-20(29(19)2)32-8-4-7-30-11-17-10-21(17,12-30)15-5-3-6-16(9-15)22(23,24)25/h3,5-6,9,13,17H,4,7-8,10-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Medicines Research Centre Curated by ChEMBL					Assay Description Inhibition of CYP3A4 using diethoxyfluorescein as substrate				Bioorg Med Chem Lett 20: 4566-8 (2010) Article DOI: 10.1016/j.bmcl.2010.06.018 BindingDB Entry DOI: 10.7270/Q29G5N00
					More data for this Ligand-Target Pair