Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM50330012'   

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))	BDBM50330012 (((3R,5R)-5-tert-butyl-4-(4-chlorophenylsulfonyl)mo...) Show SMILES CC(C)(C)[C@@H]1COC[C@H](COC(=O)N2CCN(CC2)C(C)(C)CO)N1S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H38ClN3O6S/c1-23(2,3)21-16-33-14-19(28(21)35(31,32)20-8-6-18(25)7-9-20)15-34-22(30)26-10-12-27(13-11-26)24(4,5)17-29/h6-9,19,21,29H,10-17H2,1-5H3/t19-,21+/m1/s1	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	23.8	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Lab. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 after 30 mins				Bioorg Med Chem Lett 20: 6606-9 (2010) Article DOI: 10.1016/j.bmcl.2010.09.028 BindingDB Entry DOI: 10.7270/Q2RF5V79
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