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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Serine/threonine-protein kinase/endoribonuclease IRE1 | ||
| Ligand | BDBM50547986 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_2019488 (CHEMBL4673066) | ||
| IC50 | 320±n/a nM | ||
| Citation |  Beveridge, RE; Wallweber, HA; Ashkenazi, A; Beresini, M; Clark, KR; Gibbons, P; Ghiro, E; Kaufman, S; Larivée, A; Leblanc, M; Leclerc, JP; Lemire, A; Ly, C; Rudolph, J; Schwarz, JB; Srivastava, S; Wang, W; Zhao, L; Braun, MG Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1? Inhibitory Activity. ACS Med Chem Lett11:2389-2396 (2020) [PubMed] Article | ||
| 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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| BDBM50547986 | |||
| n/a | |||
| Name | BDBM50547986 | ||
| Synonyms: | CHEMBL4786638 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C25H22ClF3N6O3S2 | ||
| Mol. Mass. | 611.059 | ||
| SMILES | N[C@H]1CC[C@@H](CC1)Nc1ncnc2c(csc12)C(=O)Nc1c(Cl)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F |r,wU:1.0,wD:4.7,(28.77,-6.56,;30.27,-6.89,;31.31,-5.75,;32.81,-6.07,;33.28,-7.54,;32.26,-8.68,;30.75,-8.35,;34.79,-7.86,;35.82,-6.71,;35.34,-5.26,;36.37,-4.11,;37.87,-4.43,;38.34,-5.89,;39.74,-6.51,;39.58,-8.04,;38.08,-8.36,;37.31,-7.03,;41.07,-5.74,;41.07,-4.2,;42.41,-6.51,;43.74,-5.74,;43.74,-4.2,;42.41,-3.43,;45.07,-3.43,;46.4,-4.19,;46.41,-5.74,;47.74,-6.51,;49.07,-5.73,;48.29,-4.39,;49.84,-4.39,;50.41,-6.5,;50.4,-8.05,;51.74,-8.82,;51.74,-10.36,;53.08,-8.05,;53.08,-6.49,;51.74,-5.73,;51.73,-4.19,;45.07,-6.51,;45.07,-8.05,)| | ||
| Structure | 
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