Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM217872'   

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))	BDBM217872 (US9212182, 673) Show SMILES COc1cc(c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1)-c1ccc(cc1)C(F)(F)F |(-1.33,-5.39,;,-4.62,;1.33,-5.39,;1.33,-6.93,;2.67,-7.7,;4,-6.93,;5.33,-7.7,;4,-5.39,;2.67,-4.62,;2.67,-3.08,;1.33,-2.31,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;5.33,-3.08,;-2.67,,;-3.44,-1.33,;-1.9,1.33,;-4,.77,;-4,2.31,;-5.25,3.22,;-4.77,4.68,;-3.23,4.68,;-2.76,3.22,;2.67,-9.24,;4,-10.01,;4,-11.55,;2.67,-12.32,;1.33,-11.55,;1.33,-10.01,;2.67,-13.86,;2.67,-15.4,;1.13,-13.86,;4.21,-13.86,)| Show InChI InChI=1S/C26H17F4N3O5S/c1-37-23-13-19(15-2-5-17(6-3-15)26(28,29)30)20(27)14-22(23)33-21-8-7-18(12-16(21)4-9-25(33)34)39(35,36)32-24-10-11-38-31-24/h2-14H,1H3,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80E+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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