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SMILES: COc1c(F)c(NS(=O)(=O)c2ccccc2Cl)ccc1\C=C\c1cnc(NC2CC[C@@H](CC2)N(C)C)nc1

InChI Key:

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 662058   
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))		BDBM662058
PNG
(2-chloro-N-(4-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
Show SMILES COc1c(F)c(NS(=O)(=O)c2ccccc2Cl)ccc1\C=C\c1cnc(NC2CC[C@@H](CC2)N(C)C)nc1 |r,wD:30.35,(,.77,;-1.33,1.54,;-2.67,.77,;-4,1.54,;-4,3.08,;-5.33,.77,;-6.67,1.54,;-8,.77,;-8.77,-.56,;-7.23,-.56,;-9.34,1.54,;-10.67,.77,;-12,1.54,;-12,3.08,;-10.67,3.85,;-9.34,3.08,;-8,3.85,;-5.33,-.77,;-4,-1.54,;-2.67,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;4,-1.54,;4,-3.08,;5.33,-3.85,;6.67,-3.08,;6.67,-1.54,;8,-.77,;9.34,-1.54,;9.34,-3.08,;8,-3.85,;10.67,-.77,;12,-1.54,;10.67,.77,;2.67,-3.85,;1.33,-3.08,)|
PDB
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