Reaction Details Report a problem with these data
Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM160445
Substrate
n/a
Meas. Tech.
ChEMBL_2105681 (CHEMBL4814356)
IC50
<100±n/a nM
Citation
 Gampe, C; Verma, VA Curse or Cure? A Perspective on the Developability of Aldehydes as Active Pharmaceutical Ingredients. J Med Chem 63:14357-14381 (2020) [PubMed]  Article 
Target
Name:
Serine/threonine-protein kinase/endoribonuclease IRE1
Synonyms:
ERN1_MOUSE | Endoplasmic reticulum-to-nucleus signaling 1 | Endoribonuclease | Ern1 | IRE1a | Inositol-requiring protein 1 | Ire1 | Ire1-alpha | Serine/threonine-protein kinase | Synonyms=Ire1
Type:
PROTEIN
Mol. Mass.:
110182.67
Organism:
Mus musculus
Description:
ChEMBL_119200
Residue:
977
Sequence:
MPARWLLLLLALLLPPPGPGSFGRTSTVTLPETLLFVSTLDGSLHAVSKRTGSIKWTLKEDPVLQVPTHVEEPAFLPDPNDGSLYTLGGKNNEGLTKLPFTIPELVQASPCRSSDGILYMGKKQDIWYVIDLLTGEKQQTLSSAFADSLCPSTSLLYLGRTEYTITMYDTKTRELRWNATYFDYAASLPEDDVDYKMSHFVSNGDGLVVTVDSESGDVLWIQNYASPVVAFYVWQGEVLRKVVHINVAVETLRYLTFMSGEVGRITKWKYPFPKETEAKSKLTPTLYVGKYSTSLYASPSMVHEGVAVVPRGSTLPLLEGPQTDGVTIGDKGECVITPSTDLKFDPGLKGKSKLNYLRNYWLLIGHHETPLSASTKMLERFPNNLPKHRENVIPADSEKRSFEEVINIVGQTSDNTPTTVSQDVEEKLARAPAKPEAPVDSMLKDMATIILSTFLLVGWVAFIITYPLSVHQQRQLQHQQFQKELEKIQLLQQQQLPFHPHGDLTQDPEFLDSSGPFSESSGTSSPSPSPRASNHSLHPSSSASRAGTSPSLEQDDEDEETRMVIVGKISFCPKDVLGHGAEGTIVYKGMFDNRDVAVKRILPECFSFADREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLGLEPITLLHQTTSGLAHLHSLNIVHRDLKPHNILLSMPNAHGRIKAMISDFGLCKKLAVGRHSFSRRSGVPGTEGWIAPEMLSEDCKDNPTYTVDIFSAGCVFYYVISEGNHPFGKSLQRQANILLGACNLDCFHSDKHEDVIARELIEKMIAMDPQQRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKEALDGPIVRQLERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPVEVQETLGSIPDDFVRYFTSRFPHLLSHTYQAMELCRHERLFQTYYWHEPTEPQPPVIPYAL
  
Inhibitor
Name:
BDBM160445
Synonyms:
US9040714, 167 | US9693992, 167
Type:
Small organic molecule
Emp. Form.:
C18H19NO7
Mol. Mass.:
361.346
SMILES:
COc1cc2c(C)c(CC(=O)N3CCOCC3)c(=O)oc2c(C=O)c1O
Structure:
Search PDB for entries with ligand similarity: