Reaction Details | |||
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Target | Serine/threonine-protein kinase/endoribonuclease IRE1 | ||
Ligand | BDBM661995 | ||
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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BDBM661995 | |||
n/a | |||
Name | BDBM661995 | ||
Synonyms: | N-(4-((E)-2-(2-(((1r,4r)-4- aminocyclohexyl)amino)pyrimidin-5- yl)vinyl)-2-fluorophenyl)-2- chlorobenzenesulfonamide | US11945784, Compound 3 | ||
Type | Small organic molecule | ||
Emp. Form. | C24H25ClFN5O2S | ||
Mol. Mass. | 502.004 | ||
SMILES | N[C@H]1CCC(CC1)Nc1ncc(\C=C\c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cn1 |r,wD:1.0,(11.34,-.77,;10,-1.54,;8.67,-.77,;7.34,-1.54,;7.34,-3.08,;8.67,-3.85,;10,-3.08,;6,-3.85,;4.67,-3.08,;3.33,-3.85,;2,-3.08,;2,-1.54,;.67,-.77,;-.67,-1.54,;-2,-.77,;-3.33,-1.54,;-4.67,-.77,;-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,;-3.33,1.54,;-3.33,3.08,;-2,.77,;3.33,-.77,;4.67,-1.54,)| | ||
Structure |