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BDBM50254159 CHEMBL4079869

SMILES: COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cccc(F)c3F)c2c1

InChI Key: InChIKey=WNEPCAHLQQXVIM-YDEDJSSYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50254159   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50254159
PNG
(CHEMBL4079869)
Show SMILES COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cccc(F)c3F)c2c1 |r,wU:11.11,15.14,20.21,(2.38,-12.28,;3.72,-11.51,;5.04,-12.28,;5.04,-13.83,;6.38,-14.59,;7.71,-13.82,;9.05,-14.58,;10.38,-13.81,;10.37,-12.26,;11.7,-11.48,;9.04,-11.5,;9.03,-9.96,;7.69,-9.2,;10.36,-9.18,;11.7,-9.94,;13.03,-9.17,;14.36,-9.94,;15.68,-9.17,;15.68,-7.63,;14.35,-6.86,;13.01,-7.64,;11.68,-6.87,;10.35,-7.65,;11.67,-5.33,;17.02,-6.85,;18.5,-7.26,;18.89,-5.77,;17.4,-5.37,;20.22,-5,;21.55,-5.78,;22.89,-5,;22.88,-3.46,;21.54,-2.7,;21.53,-1.16,;20.21,-3.47,;18.87,-2.71,;7.71,-12.27,;6.37,-11.51,)|
Show InChI InChI=1S/C29H31F3N2O4/c1-38-19-6-7-25-21(13-19)27(24(31)14-33-25)26(35)8-5-16-9-10-34(15-22(16)29(36)37)18-11-17(12-18)20-3-2-4-23(30)28(20)32/h2-4,6-7,13-14,16-18,22,26,35H,5,8-12,15H2,1H3,(H,36,37)/t16-,17?,18?,22+,26+/m1/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Pfizer Worldwide Research and Development, Groton, CT 06340, USA. Electronic address: mitton-fry.1@osu.edu.

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 27: 3353-3358 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.009
BindingDB Entry DOI: 10.7270/Q21R6SZV
More data for this
Ligand-Target Pair