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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 = 'BDBM50350728'   
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))		BDBM50350728
PNG
(CHEMBL1818291)
Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2cccc(CN)c2)CC1 |r,wU:9.8,wD:12.12,(-10.3,5.18,;-8.97,5.96,;-8.98,7.5,;-10.31,6.73,;-7.64,5.19,;-6.3,5.97,;-6.31,7.51,;-4.97,5.2,;-4.96,3.66,;-3.63,2.89,;-2.3,3.67,;-.97,2.89,;-.97,1.35,;.37,.58,;.36,-.96,;1.7,-1.73,;3.03,-.96,;1.69,-3.27,;3.02,-4.03,;3.03,-5.57,;1.69,-6.35,;.36,-5.58,;-.97,-6.33,;-2.29,-5.57,;-2.29,-4.03,;-.96,-3.27,;.36,-4.04,;4.36,-6.34,;4.36,-7.88,;5.69,-8.65,;7.03,-7.87,;7.02,-6.33,;8.35,-5.55,;9.69,-6.31,;5.68,-5.56,;-2.3,.59,;-3.63,1.35,)|
Show InChI InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-21-13-11-20(12-14-21)18-32-28(35)25-16-27(23-8-6-7-22(15-23)17-31)34-26-10-5-4-9-24(25)26/h4-10,15-16,20-21H,11-14,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t20-,21-
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n/an/a 800n/an/an/an/an/an/a



AstraZeneca Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9

Bioorg Med Chem 19: 3039-53 (2011)


Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2
More data for this
Ligand-Target Pair