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Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM50043726
Substrate
n/a
Meas. Tech.
ChEMBL_1445183 (CHEMBL3375435)
IC50
22±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:
BDBM50043726
Synonyms:
CHEMBL3356008
Type:
Small organic molecule
Emp. Form.:
C32H31ClN6O3S
Mol. Mass.:
615.145
SMILES:
Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1 |r,wU:38.42,wD:35.38,(58.89,-4.22,;57.56,-5,;56.22,-4.23,;54.89,-5.01,;54.89,-6.55,;53.56,-7.32,;52.22,-6.55,;52.21,-5.01,;52.98,-3.67,;53.75,-5,;50.88,-4.24,;50.88,-2.71,;49.55,-1.95,;48.22,-2.72,;48.23,-4.26,;49.56,-5.02,;49.58,-6.56,;53.56,-8.86,;54.9,-9.63,;56.23,-8.86,;56.22,-7.32,;57.56,-6.55,;58.9,-7.32,;60.23,-6.55,;60.22,-5.01,;61.55,-4.23,;62.89,-5,;62.89,-6.54,;61.56,-7.32,;61.57,-8.85,;60.23,-9.62,;60.23,-11.16,;61.56,-11.94,;62.9,-11.16,;64.24,-11.92,;65.57,-11.15,;66.9,-11.92,;68.23,-11.15,;68.23,-9.61,;69.56,-8.84,;66.89,-8.84,;65.55,-9.61,;62.9,-9.62,)|
Structure:
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