Reaction Details | |||
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Target | Serine/threonine-protein kinase/endoribonuclease IRE1 | ||
Ligand | BDBM50526266 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_1899712 (CHEMBL4401827) | ||
IC50 | 240±n/a nM | ||
Citation | Colombano, G; Caldwell, JJ; Matthews, TP; Bhatia, C; Joshi, A; McHardy, T; Mok, NY; Newbatt, Y; Pickard, L; Strover, J; Hedayat, S; Walton, MI; Myers, SM; Jones, AM; Saville, H; McAndrew, C; Burke, R; Eccles, SA; Davies, FE; Bayliss, R; Collins, I Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1? Kinase-Endoribonuclease. J Med Chem62:2447-2465 (2019) [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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BDBM50526266 | |||
n/a | |||
Name | BDBM50526266 | ||
Synonyms: | CHEMBL4565193 | ||
Type | Small organic molecule | ||
Emp. Form. | C25H29ClN8O2 | ||
Mol. Mass. | 509.003 | ||
SMILES | Clc1cc(N[C@H]2CC[C@@H](CC2)NC(=O)CN2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 |r,wU:5.4,wD:8.11,(42.84,-42.43,;44.17,-43.19,;44.17,-44.73,;45.5,-45.5,;45.5,-47.04,;46.84,-47.81,;48.17,-47.03,;49.5,-47.81,;49.5,-49.35,;48.16,-50.11,;46.83,-49.34,;50.83,-50.12,;52.17,-49.36,;52.17,-47.82,;53.5,-50.13,;54.84,-49.37,;56.17,-50.14,;57.5,-49.38,;57.52,-47.84,;56.18,-47.06,;54.84,-47.83,;46.84,-44.73,;48.3,-45.19,;49.2,-43.95,;48.29,-42.71,;49.01,-41.35,;50.55,-41.3,;51.28,-39.94,;50.46,-38.64,;50.88,-37.15,;49.6,-36.29,;48.38,-37.24,;48.91,-38.69,;48.19,-40.05,;46.83,-43.19,;45.5,-42.41,)| | ||
Structure |