Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM50237935'   

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 2C9 (Homo sapiens (Human))	BDBM50237935 (CHEMBL4071624) Show SMILES COc1cc(c(F)cc1-n1c2ccc(cc2cnc1=O)S(=O)(=O)Nc1ccon1)-c1cccc(F)c1 |(50.95,-11.98,;49.62,-12.76,;49.63,-14.3,;50.96,-15.06,;50.97,-16.61,;49.64,-17.39,;49.65,-18.93,;48.3,-16.62,;48.3,-15.08,;46.96,-14.32,;46.95,-12.77,;48.28,-12,;48.28,-10.47,;46.94,-9.7,;45.62,-10.48,;45.62,-12,;44.29,-12.77,;44.29,-14.32,;45.63,-15.09,;45.62,-16.63,;46.93,-8.16,;45.43,-7.75,;46.53,-6.66,;48.26,-7.39,;48.25,-5.84,;47,-4.95,;47.47,-3.48,;49.01,-3.47,;49.49,-4.94,;52.31,-17.38,;52.32,-18.92,;53.65,-19.68,;54.99,-18.9,;54.97,-17.36,;56.3,-16.57,;53.63,-16.6,)| Show InChI InChI=1S/C24H16F2N4O5S/c1-34-22-11-18(14-3-2-4-16(25)9-14)19(26)12-21(22)30-20-6-5-17(10-15(20)13-27-24(30)31)36(32,33)29-23-7-8-35-28-23/h2-13H,1H3,(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.				J Med Chem 60: 5990-6017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01850 BindingDB Entry DOI: 10.7270/Q2H1349F
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