Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM50547974
Substrate
n/a
Meas. Tech.
ChEMBL_2019488 (CHEMBL4673066)
IC50
280±n/a nM
Citation
 Beveridge, REWallweber, HAAshkenazi, ABeresini, MClark, KRGibbons, PGhiro, EKaufman, SLarivée, ALeblanc, MLeclerc, JPLemire, ALy, CRudolph, JSchwarz, JBSrivastava, SWang, WZhao, LBraun, MG Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1? Inhibitory Activity. ACS Med Chem Lett 11:2389-2396 (2020) [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:
BDBM50547974
Synonyms:
CHEMBL4747176
Type:
Small organic molecule
Emp. Form.:
C25H17ClF3N7O3S
Mol. Mass.:
587.961
SMILES:
Cn1cc(cn1)-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N)c2c1
Structure:
Search PDB for entries with ligand similarity: