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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Serine/threonine-protein kinase/endoribonuclease IRE1 | ||
| Ligand | BDBM50547874 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_2019376 (CHEMBL4672954) | ||
| IC50 | 0.100000±n/a nM | ||
| Citation |  Sabnis, RW Novel Pyrido-pyrimidinones and Pteridinones as Endoribonuclease Inositol Requiring Enzyme 1 (IRE1?) Inhibitors for Treating Cancer. ACS Med Chem Lett11:2344-2345 (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: |
| ||
| BDBM50547874 | |||
| n/a | |||
| Name | BDBM50547874 | ||
| Synonyms: | CHEMBL4748828 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C28H34F5N7O3S | ||
| Mol. Mass. | 643.672 | ||
| SMILES | CC(C)n1c2nc(N[C@H]3CC[C@@H](CC3)N(C)C)ncc2nc(-c2cc(F)c(NS(=O)(=O)CC3(CC3)C(F)(F)F)c(F)c2)c1=O |r,wU:11.14,wD:8.7,(69.56,-25.74,;70.9,-26.52,;70.89,-28.06,;72.23,-25.75,;72.23,-24.21,;70.91,-23.44,;70.92,-21.9,;69.59,-21.13,;68.26,-21.89,;66.92,-21.12,;65.59,-21.87,;65.58,-23.41,;66.91,-24.19,;68.25,-23.43,;64.24,-24.17,;62.9,-23.39,;64.22,-25.71,;72.26,-21.14,;73.59,-21.92,;73.58,-23.45,;74.91,-24.22,;74.9,-25.76,;76.23,-26.53,;76.23,-28.08,;77.57,-28.85,;77.57,-30.39,;78.9,-28.08,;80.23,-28.84,;81.55,-28.07,;80.78,-26.73,;82.33,-26.72,;82.9,-28.84,;84.23,-28.07,;83.45,-26.74,;84.99,-26.73,;85.57,-28.84,;85.57,-30.37,;86.89,-28.06,;86.89,-29.6,;78.9,-26.53,;80.22,-25.75,;77.56,-25.76,;73.57,-26.53,;73.57,-28.07,)| | ||
| Structure | 
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