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BDBM50196821 CHEMBL3924446

SMILES: Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c(C)c1C

InChI Key: InChIKey=DKYSPYIPMDMJJL-ZCYQVOJMSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50196821   
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
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196821
PNG
(CHEMBL3924446)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c(C)c1C |r,wU:13.23,wD:12.12,(8.39,-39.08,;9.08,-37.7,;8.36,-36.34,;9.44,-35.24,;10.82,-35.92,;12.19,-35.2,;10.6,-37.44,;11.7,-38.52,;11.32,-40.01,;12.42,-41.09,;13.9,-40.68,;15.01,-41.75,;14.55,-43.22,;15.47,-44.46,;14.58,-45.71,;13.11,-45.25,;11.78,-46.04,;10.44,-45.28,;10.42,-43.75,;11.74,-42.96,;13.09,-43.72,;17.01,-44.44,;17.9,-43.18,;19.37,-43.64,;19.39,-45.18,;17.92,-45.68,;14.29,-39.18,;15.77,-38.77,;13.19,-38.11,;13.56,-36.61,)|
Show InChI InChI=1S/C25H30N4O/c1-16-17(2)24(12-11-22(16)29-18(3)26-27-19(29)4)30-25-21-10-6-5-9-20(21)15-23(25)28-13-7-8-14-28/h5-6,9-12,23,25H,7-8,13-15H2,1-4H3/t23-,25-/m0/s1
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PubMed
n/an/a 170n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair