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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 = 'BDBM217819'   
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))		BDBM217819
PNG
(US9212182, 685)
Show SMILES COc1cc(ccc1Cl)-c1cc(OC)c(cc1F)-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ncccn1 |(6.67,-11.55,;5.33,-12.32,;4,-11.55,;4,-10.01,;2.67,-9.24,;1.33,-10.01,;1.33,-11.55,;2.67,-12.32,;2.67,-13.86,;2.67,-7.7,;1.33,-6.93,;1.33,-5.39,;,-4.62,;-1.33,-5.39,;2.67,-4.62,;4,-5.39,;4,-6.93,;5.33,-7.7,;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,;-2.67,3.08,;-2.67,4.62,;-4,5.39,;-5.33,4.62,;-5.33,3.08,)|
Show InChI InChI=1S/C27H20ClFN4O5S/c1-37-24-13-16(4-7-20(24)28)19-14-25(38-2)23(15-21(19)29)33-22-8-6-18(12-17(22)5-9-26(33)34)39(35,36)32-27-30-10-3-11-31-27/h3-15H,1-2H3,(H,30,31,32)
PDB
MMDB

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PC cid
PC sid
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Article
PubMed
n/an/a 1.30E+4n/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