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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 = 'BDBM217447'   
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))		BDBM217447
PNG
(US9212182, 540 | US9212182, 541)
Show SMILES COc1cc(c(F)cc1-n1c2ccc(cc2ccc1=O)S(=O)(=O)Nc1ccncn1)-c1cc(F)cc(Cl)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,;-2.67,3.08,;-2.67,4.62,;-4,5.39,;-5.33,4.62,;-5.33,3.08,;2.67,-9.24,;1.33,-10.01,;1.33,-11.55,;,-12.32,;2.67,-12.32,;4,-11.55,;5.33,-12.32,;4,-10.01,)|
Show InChI InChI=1S/C26H17ClF2N4O4S/c1-37-24-12-20(16-8-17(27)11-18(28)9-16)21(29)13-23(24)33-22-4-3-19(10-15(22)2-5-26(33)34)38(35,36)32-25-6-7-30-14-31-25/h2-14H,1H3,(H,30,31,32)
PDB
MMDB

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PC cid
PC sid
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Article
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n/an/a 880n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards estrogen receptor alpha 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
More data for this
Ligand-Target Pair