Reaction Details | |||
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Target | Serine/threonine-protein kinase/endoribonuclease IRE1 | ||
Ligand | BDBM662034 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | In Vitro FRET Assay | ||
IC50 | <1±n/a nM | ||
Citation | Vacca, JP; Bettigole, SE IRE1 small molecule inhibitors US Patent US11945784 Publication Date 4/2/2024 | ||
More Info.: | Get all data from this article, Assay Method | ||
Serine/threonine-protein kinase/endoribonuclease IRE1 | |||
Name: | Serine/threonine-protein kinase/endoribonuclease IRE1 | ||
Synonyms: | ERN1 | ERN1_HUMAN | Endoplasmic reticulum-to-nucleus signaling 1 | Endoribonuclease | IRE1 | IRE1a | Inositol requiring enzyme 1 (IRE-1alpha) | Inositol-requiring enzyme 1 (IRE1a) | Inositol-requiring protein 1 | Inositol-requiring protein 1 (IRE1a) | Ire1-alpha | Serine/threonine-protein kinase | Serine/threonine-protein kinase/endoribonuclease IRE1 | Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha | hIRE1p | ||
Type: | Enzyme | ||
Mol. Mass.: | 109731.20 | ||
Organism: | Homo sapiens (Human) | ||
Description: | O75460 | ||
Residue: | 977 | ||
Sequence: |
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BDBM662034 | |||
n/a | |||
Name | BDBM662034 | ||
Synonyms: | 4-chloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamino)cyclohexyl)amino)pyrimidin- 5-yl)vinyl)-6-ethylpyridin-2-yl)pyridine-3- sulfonamide | US11945784, Compound 42 | ||
Type | Small organic molecule | ||
Emp. Form. | C26H32ClN7O2S | ||
Mol. Mass. | 542.096 | ||
SMILES | CCc1nc(NS(=O)(=O)c2cnccc2Cl)ccc1\C=C\c1cnc(NC2CC[C@@H](CC2)N(C)C)nc1 |r,wD:29.34,(,.77,;-1.33,1.54,;-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,;-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,)| | ||
Structure |