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SMILES: COc1nc(NS(=O)(=O)c2ccc(F)c(F)c2Cl)ccc1\C=C\c1cnc(NC2CC[C@@H](CC2)N(C)C)nc1

InChI Key:

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 662033   
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
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))		BDBM662033
PNG
(2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
Show SMILES COc1nc(NS(=O)(=O)c2ccc(F)c(F)c2Cl)ccc1\C=C\c1cnc(NC2CC[C@@H](CC2)N(C)C)nc1 |r,wD:31.36,(.67,,;-.67,.77,;-2,,;-3.33,.77,;-4.67,,;-6,.77,;-7.34,,;-8.11,-1.33,;-6.57,-1.33,;-8.67,.77,;-10,,;-11.34,.77,;-11.34,2.31,;-12.67,3.08,;-10,3.08,;-10,4.62,;-8.67,2.31,;-7.34,3.08,;-4.67,-1.54,;-3.33,-2.31,;-2,-1.54,;-.67,-2.31,;.67,-1.54,;2,-2.31,;3.33,-1.54,;4.67,-2.31,;4.67,-3.85,;6,-4.62,;7.34,-3.85,;7.34,-2.31,;8.67,-1.54,;10,-2.31,;10,-3.85,;8.67,-4.62,;11.34,-1.54,;12.67,-2.31,;11.34,,;3.33,-4.62,;2,-3.85,)|
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MMDB

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n/an/a<1n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair