Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2E1' and Ligand = 'BDBM50444546'   

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 2E1 (Homo sapiens (Human))	BDBM50444546 (CHEMBL2414256) Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Cape Town Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS/MS analysis				ACS Med Chem Lett 4: 1198-202 (2013) Article DOI: 10.1021/ml400311r BindingDB Entry DOI: 10.7270/Q2SQ91TK
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