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SMILES: CN(C)[C@H]1CCC(CC1)Nc1ncc(\C=C\c2ccc(NS(=O)(=O)c3ccccc3Cl)nn2)cn1

InChI Key:

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 662044   
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))		BDBM662044
PNG
(2-chloro-N-(6-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
Show SMILES CN(C)[C@H]1CCC(CC1)Nc1ncc(\C=C\c2ccc(NS(=O)(=O)c3ccccc3Cl)nn2)cn1 |r,wD:3.2,(12,-1.54,;10.67,-.77,;10.67,.77,;9.34,-1.54,;8,-.77,;6.67,-1.54,;6.67,-3.08,;8,-3.85,;9.34,-3.08,;5.33,-3.85,;4,-3.08,;4,-1.54,;2.67,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.67,-.77,;-2.67,.77,;-4,1.54,;-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,;1.33,-3.08,;2.67,-3.85,)|
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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair