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Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM50526281
Substrate
n/a
Meas. Tech.
ChEMBL_1899712 (CHEMBL4401827)
IC50
150±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:
BDBM50526281
Synonyms:
CHEMBL4576457
Type:
Small organic molecule
Emp. Form.:
C21H22ClN7O
Mol. Mass.:
423.899
SMILES:
CC(=O)N[C@H]1CC[C@@H](CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:7.10,wD:4.3,(27.08,-51.1,;25.75,-50.32,;25.75,-48.78,;24.41,-51.09,;23.08,-50.31,;23.08,-48.77,;21.75,-47.99,;20.42,-48.77,;20.41,-50.31,;21.74,-51.08,;19.09,-48,;19.09,-46.46,;17.76,-45.7,;17.76,-44.16,;16.42,-43.39,;19.09,-43.38,;20.42,-44.16,;21.87,-43.68,;22.78,-44.91,;21.89,-46.16,;20.42,-45.69,;22.59,-42.32,;24.13,-42.27,;24.86,-40.91,;24.04,-39.61,;24.46,-38.12,;23.18,-37.25,;21.96,-38.21,;22.49,-39.66,;21.78,-41.02,)|
Structure:
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