Reaction Details | |||
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Target | Serine/threonine-protein kinase/endoribonuclease IRE1 | ||
Ligand | BDBM662008 | ||
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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BDBM662008 | |||
n/a | |||
Name | BDBM662008 | ||
Synonyms: | N-(6-(2-(2-(((1r,4r)-4- aminocyclohexyl)amino)pyrimidin-5- yl)ethyl)-5-ethylpyridin-3-yl)-2- chlorobenzenesulfonamide | US11945784, Compound 16 | ||
Type | Small organic molecule | ||
Emp. Form. | C25H31ClN6O2S | ||
Mol. Mass. | 515.071 | ||
SMILES | CCc1cc(NS(=O)(=O)c2ccccc2Cl)cnc1CCc1cnc(NC2CC[C@H](N)CC2)nc1 |r,wD:29.31,(.67,.77,;-.67,1.54,;-2,.77,;-3.33,1.54,;-4.67,.77,;-6,1.54,;-7.34,.77,;-8.11,-.56,;-6.57,-.56,;-8.67,1.54,;-10,.77,;-11.34,1.54,;-11.34,3.08,;-10,3.85,;-8.67,3.08,;-7.34,3.85,;-4.67,-.77,;-3.33,-1.54,;-2,-.77,;-.67,-1.54,;.67,-.77,;2,-1.54,;2,-3.08,;3.33,-3.85,;4.67,-3.08,;6,-3.85,;7.34,-3.08,;7.34,-1.54,;8.67,-.77,;10,-1.54,;11.34,-.77,;10,-3.08,;8.67,-3.85,;4.67,-1.54,;3.33,-.77,)| | ||
Structure |