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Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM50043703
Substrate
n/a
Meas. Tech.
ChEMBL_1445183 (CHEMBL3375435)
IC50
43±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:
BDBM50043703
Synonyms:
CHEMBL3356000
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:4.7,1.0,(18.1,-43.96,;18.1,-42.42,;16.76,-41.64,;16.76,-40.11,;18.1,-39.34,;19.44,-40.1,;19.43,-41.64,;18.09,-37.8,;16.75,-37.03,;15.41,-37.81,;14.08,-37.04,;14.08,-35.5,;15.42,-34.73,;16.75,-35.5,;15.41,-33.19,;16.74,-32.42,;16.74,-30.88,;15.4,-30.11,;14.07,-30.89,;14.08,-32.42,;12.75,-33.2,;11.41,-32.43,;11.41,-30.88,;10.07,-30.11,;8.74,-30.88,;7.4,-30.11,;6.07,-30.88,;5.91,-32.41,;4.4,-32.73,;3.64,-34.06,;2.11,-34.07,;1.33,-32.73,;2.1,-31.4,;3.63,-31.4,;4.66,-30.25,;8.74,-32.43,;7.41,-33.2,;7.41,-34.74,;8.75,-35.51,;10.08,-34.73,;10.07,-33.2,)|
Structure:
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