Reaction Details | |||
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Target | Serine/threonine-protein kinase/endoribonuclease IRE1 | ||
Ligand | BDBM662043 | ||
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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BDBM662043 | |||
n/a | |||
Name | BDBM662043 | ||
Synonyms: | 2,3-dichloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamino)cyclohexyl)amino)pyrimidin- 5-yl)vinyl)-6-methoxypyridin-2- yl)benzenesulfonamide | US11945784, Compound 51 | ||
Type | Small organic molecule | ||
Emp. Form. | C26H30Cl2N6O3S | ||
Mol. Mass. | 577.526 | ||
SMILES | COc1nc(NS(=O)(=O)c2cccc(Cl)c2Cl)ccc1\C=C\c1cnc(NC2CC[C@@H](CC2)N(C)C)nc1 |r,wD:30.35,(-1.29,2.34,;-1.29,.8,;-2.62,.03,;-4,.77,;-5.33,,;-6.67,.77,;-8,,;-8.77,-1.33,;-7.23,-1.33,;-9.34,.77,;-10.67,,;-12,.77,;-12,2.31,;-10.67,3.08,;-10.67,4.62,;-9.34,2.31,;-8,3.08,;-5.33,-1.54,;-4,-2.31,;-2.67,-1.54,;-1.33,-2.31,;,-1.54,;1.33,-2.31,;2.67,-1.54,;4,-2.31,;4,-3.85,;5.33,-4.62,;6.67,-3.85,;6.67,-2.31,;8,-1.54,;9.34,-2.31,;9.34,-3.85,;8,-4.62,;10.67,-1.54,;12,-2.31,;10.67,,;2.67,-4.62,;1.33,-3.85,)| | ||
Structure |