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Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM50043710
Substrate
n/a
Meas. Tech.
ChEMBL_2019487 (CHEMBL4673065)
IC50
4.2±n/a nM
Citation
 Beveridge, RE; Wallweber, HA; Ashkenazi, A; Beresini, M; Clark, KR; Gibbons, P; Ghiro, E; Kaufman, S; Larivée, A; Leblanc, M; Leclerc, JP; Lemire, A; Ly, C; Rudolph, J; Schwarz, JB; Srivastava, S; Wang, W; Zhao, L; Braun, 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:
BDBM50043710
Synonyms:
CHEMBL3356007
Type:
Small organic molecule
Emp. Form.:
C32H31ClN6O3S
Mol. Mass.:
615.145
SMILES:
Cc1cc(NS(=O)(=O)c2ccccc2Cl)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1 |r,wU:38.42,wD:35.38,(34.99,-3.81,;33.66,-4.59,;32.33,-3.83,;31,-4.6,;29.66,-3.83,;28.33,-4.6,;29.09,-5.93,;27.56,-5.92,;27,-3.83,;27,-2.29,;25.67,-1.52,;24.34,-2.29,;24.34,-3.84,;25.67,-4.6,;25.68,-6.14,;31,-6.14,;29.67,-6.91,;29.67,-8.45,;31.01,-9.22,;32.34,-8.44,;32.33,-6.91,;33.67,-6.14,;35,-6.91,;36.34,-6.14,;36.32,-4.6,;37.65,-3.82,;38.99,-4.59,;39,-6.13,;37.66,-6.9,;37.67,-8.44,;36.33,-9.21,;36.33,-10.75,;37.67,-11.52,;39,-10.74,;40.34,-11.51,;41.67,-10.73,;43,-11.5,;44.32,-10.74,;44.33,-9.2,;45.66,-8.43,;42.99,-8.43,;41.65,-9.2,;39,-9.21,)|
Structure:
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