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BDBM50254150 CHEMBL4097890

SMILES: COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)cc(F)c3)c2c1

InChI Key: InChIKey=BFTYXXYZLWZEGV-BPZQULEUSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50254150   
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))		BDBM50254150
PNG
(CHEMBL4097890)
Show SMILES COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)cc(F)c3)c2c1 |r,wU:11.11,15.14,20.21,(54.33,-48.64,;55.67,-47.86,;57,-48.64,;57,-50.18,;58.33,-50.95,;59.67,-50.17,;61.01,-50.94,;62.33,-50.17,;62.32,-48.62,;63.65,-47.84,;60.99,-47.85,;60.99,-46.31,;59.65,-45.56,;62.31,-45.54,;63.65,-46.3,;64.98,-45.53,;66.32,-46.29,;67.64,-45.53,;67.64,-43.99,;66.3,-43.22,;64.96,-43.99,;63.63,-43.23,;62.3,-44.01,;63.62,-41.69,;68.98,-43.21,;70.46,-43.62,;70.85,-42.13,;69.36,-41.73,;72.17,-41.36,;72.17,-39.82,;73.5,-39.05,;73.49,-37.51,;74.84,-39.82,;74.84,-41.36,;76.17,-42.13,;73.51,-42.13,;59.67,-48.63,;58.33,-47.86,)|
Show InChI InChI=1S/C29H31F3N2O4/c1-38-22-3-4-26-23(13-22)28(25(32)14-33-26)27(35)5-2-16-6-7-34(15-24(16)29(36)37)21-10-18(11-21)17-8-19(30)12-20(31)9-17/h3-4,8-9,12-14,16,18,21,24,27,35H,2,5-7,10-11,15H2,1H3,(H,36,37)/t16-,18?,21?,24+,27+/m1/s1
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n/an/a 1.41E+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