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Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM50526267
Substrate
n/a
Meas. Tech.
ChEMBL_1899714 (CHEMBL4401829)
IC50
72±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:
BDBM50526267
Synonyms:
CHEMBL4444939
Type:
Small organic molecule
Emp. Form.:
C19H20ClN7
Mol. Mass.:
381.862
SMILES:
N[C@H]1CC[C@@H](CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:4.7,wD:1.0,(81.96,-32.54,;80.63,-31.77,;80.63,-30.22,;79.3,-29.44,;77.97,-30.23,;77.96,-31.76,;79.29,-32.53,;76.64,-29.46,;76.63,-27.91,;75.3,-27.15,;75.3,-25.61,;73.97,-24.84,;76.63,-24.83,;77.97,-25.61,;79.42,-25.13,;80.33,-26.36,;79.44,-27.61,;77.97,-27.14,;80.14,-23.77,;81.68,-23.72,;82.41,-22.36,;81.59,-21.06,;82.01,-19.57,;80.73,-18.7,;79.51,-19.66,;80.04,-21.11,;79.32,-22.47,)|
Structure:
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