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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C9' and Ligand = 'BDBM217463'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM217463
PNG
(US9212182, 455 | US9212182, 456)
Show SMILES COc1cc(c(Cl)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccon1)-c1cccc(F)c1 |(-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,;1.33,-10.01,;1.33,-11.55,;2.67,-12.32,;4,-11.55,;5.33,-12.32,;4,-10.01,)|
Show InChI InChI=1S/C25H17ClFN3O5S/c1-34-23-13-19(15-3-2-4-17(27)11-15)20(26)14-22(23)30-21-7-6-18(12-16(21)5-8-25(30)31)36(32,33)29-24-9-10-35-28-24/h2-14H,1H3,(H,28,29)
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PC cid
PC sid
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Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH

J Med Chem 60: 5990-6017 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01850
BindingDB Entry DOI: 10.7270/Q2H1349F
More data for this
Ligand-Target Pair