Reaction Details Report a problem with these data
Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM50043768
Substrate
n/a
Meas. Tech.
ChEMBL_1445183 (CHEMBL3375435)
IC50
11±n/a nM
Citation
 Harrington, PE; Biswas, K; Malwitz, D; Tasker, AS; Mohr, C; Andrews, KL; Dellamaggiore, K; Kendall, R; Beckmann, H; Jaeckel, P; Materna-Reichelt, S; Allen, JR; Lipford, JR Unfolded Protein Response in Cancer: IRE1a Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability. ACS Med Chem Lett 6:68-72 (2015) [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:
BDBM50043768
Synonyms:
CHEMBL3355999
Type:
Small organic molecule
Emp. Form.:
C32H30N8O
Mol. Mass.:
542.6336
SMILES:
N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-c1cccnc1Oc1ccc(Nc2nc3ccccc3[nH]2)c2ccccc12 |r,wU:1.0,wD:4.7,(70.01,-31.83,;70.01,-30.29,;68.68,-29.52,;68.68,-27.99,;70.01,-27.22,;71.35,-27.97,;71.35,-29.52,;70.01,-25.68,;68.67,-24.91,;67.33,-25.69,;65.99,-24.92,;65.99,-23.38,;67.33,-22.61,;68.66,-23.37,;67.33,-21.07,;68.66,-20.3,;68.66,-18.76,;67.31,-17.99,;65.98,-18.76,;66,-20.3,;64.66,-21.07,;63.33,-20.31,;63.32,-18.75,;61.98,-17.99,;60.65,-18.76,;59.32,-17.99,;57.99,-18.76,;57.83,-20.29,;56.32,-20.61,;55.56,-21.94,;54.02,-21.94,;53.24,-20.61,;54.01,-19.27,;55.55,-19.27,;56.58,-18.13,;60.65,-20.31,;59.32,-21.08,;59.32,-22.62,;60.67,-23.39,;61.99,-22.61,;61.99,-21.08,)|
Structure:
Search PDB for entries with ligand similarity: