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Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM50526266
Substrate
n/a
Meas. Tech.
ChEMBL_1899714 (CHEMBL4401829)
IC50
27±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 Chem 62:2447-2465 (2019) [PubMed]  Article 
Target
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:
MPARRLLLLLTLLLPGLGIFGSTSTVTLPETLLFVSTLDGSLHAVSKRTGSIKWTLKEDPVLQVPTHVEEPAFLPDPNDGSLYTLGSKNNEGLTKLPFTIPELVQASPCRSSDGILYMGKKQDIWYVIDLLTGEKQQTLSSAFADSLCPSTSLLYLGRTEYTITMYDTKTRELRWNATYFDYAASLPEDDVDYKMSHFVSNGDGLVVTVDSESGDVLWIQNYASPVVAFYVWQREGLRKVMHINVAVETLRYLTFMSGEVGRITKWKYPFPKETEAKSKLTPTLYVGKYSTSLYASPSMVHEGVAVVPRGSTLPLLEGPQTDGVTIGDKGECVITPSTDVKFDPGLKSKNKLNYLRNYWLLIGHHETPLSASTKMLERFPNNLPKHRENVIPADSEKKSFEEVINLVDQTSENAPTTVSRDVEEKPAHAPARPEAPVDSMLKDMATIILSTFLLIGWVAFIITYPLSMHQQQQLQHQQFQKELEKIQLLQQQQQQLPFHPPGDTAQDGELLDTSGPYSESSGTSSPSTSPRASNHSLCSGSSASKAGSSPSLEQDDGDEETSVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFADREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLGLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLCKKLAVGRHSFSRRSGVPGTEGWIAPEMLSEDCKENPTYTVDIFSAGCVFYYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFHEPPEPQPPVTPDAL
  
Inhibitor
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:
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