Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A2' and Ligand = 'BDBM50171277'   

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 1A2 (Homo sapiens (Human))	BDBM50171277 (CHEMBL195561 | [4-(5-Chloro-2-hydroxy-phenyl)-3-(2...) Show SMILES OCCc1c(-c2cc(Cl)ccc2O)c2cc(ccc2n(CC#N)c1=O)C(F)(F)F |(7.73,-9.48,;6.35,-8.8,;5.07,-9.64,;3.73,-8.89,;2.39,-9.66,;2.39,-11.21,;1.05,-11.98,;1.05,-13.52,;-.3,-14.31,;2.39,-14.29,;3.72,-13.52,;3.72,-11.98,;5.06,-11.18,;1.06,-8.89,;-.27,-9.66,;-1.61,-8.89,;-1.61,-7.35,;-.27,-6.58,;1.06,-7.35,;2.39,-6.58,;2.39,-5.04,;3.48,-3.94,;4.56,-2.85,;3.72,-7.35,;5.07,-6.58,;-2.96,-9.67,;-2.17,-11.02,;-4.31,-10.46,;-3.75,-8.33,)| Show InChI InChI=1S/C20H14ClF3N2O3/c21-12-2-4-17(28)15(10-12)18-13(5-8-27)19(29)26(7-6-25)16-3-1-11(9-14(16)18)20(22,23)24/h1-4,9-10,27-28H,5,7-8H2	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	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Inhibition against Cytochrome P450 1A2 prepared from baculovirus-infected insect cells using 3-cyano-7-ethoxycoumarin				Bioorg Med Chem Lett 15: 4286-90 (2005) Article DOI: 10.1016/j.bmcl.2005.06.056 BindingDB Entry DOI: 10.7270/Q2K64HMR
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