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Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM627515
Substrate
n/a
Meas. Tech.
Inhibition of RNase Activity of IRE1alpha
IC50
2.30±n/a nM
Citation
 Keenan, R; Sutton, J; Hynd, G; Panchal, T Pyrazolopyridine Compounds and Methods of Inhibiting IRE1 Using Same US Patent  US20230331719 Publication Date 10/19/2023 
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:
Human
Description:
O75460
Residue:
977
Sequence:
MPARRLLLLLTLLLPGLGIFGSTSTVTLPETLLFVSTLDGSLHAVSKRTGSIKWTLKEDPVLQVPTHVEEPAFLPDPNDGSLYTLGSKNNEGLTKLPFTIPELVQASPCRSSDGILYMGKKQDIWYVIDLLTGEKQQTLSSAFADSLCPSTSLLYLGRTEYTITMYDTKTRELRWNATYFDYAASLPEDDVDYKMSHFVSNGDGLVVTVDSESGDVLWIQNYASPVVAFYVWQREGLRKVMHINVAVETLRYLTFMSGEVGRITKWKYPFPKETEAKSKLTPTLYVGKYSTSLYASPSMVHEGVAVVPRGSTLPLLEGPQTDGVTIGDKGECVITPSTDVKFDPGLKSKNKLNYLRNYWLLIGHHETPLSASTKMLERFPNNLPKHRENVIPADSEKKSFEEVINLVDQTSENAPTTVSRDVEEKPAHAPARPEAPVDSMLKDMATIILSTFLLIGWVAFIITYPLSMHQQQQLQHQQFQKELEKIQLLQQQQQQLPFHPPGDTAQDGELLDTSGPYSESSGTSSPSTSPRASNHSLCSGSSASKAGSSPSLEQDDGDEETSVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFADREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLGLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLCKKLAVGRHSFSRRSGVPGTEGWIAPEMLSEDCKENPTYTVDIFSAGCVFYYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFHEPPEPQPPVTPDAL
  
Inhibitor
Name:
BDBM627515
Synonyms:
N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-morpholinocyclohexyl)-1H-pyrazolo[4,3-c]pyridin-3-yl)-2,5-difluorophenyl)-5-chloro-2-fluorobenzenesulfonamide | US20230331719, Compound A20
Type:
Small organic molecule
Emp. Form.:
C31H34ClF3N6O3S
Mol. Mass.:
663.153
SMILES:
CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3cc(Cl)ccc3F)cc2F)c2c(N)ncc([C@H]3CC[C@@H](CC3)N3CCOCC3)c12 |r,wU:32.33,wD:35.40,(-1.98,-2.93,;-.95,-1.79,;.56,-2.11,;-1.42,-.32,;-.52,.92,;-1.42,2.17,;-.95,3.63,;-1.98,4.78,;-1.5,6.24,;-2.53,7.39,;.01,6.56,;.48,8.03,;1.99,8.35,;3.13,9.38,;1.67,9.86,;3.02,7.2,;2.54,5.74,;3.57,4.6,;3.1,3.13,;5.08,4.92,;5.55,6.38,;4.52,7.52,;5,8.99,;1.04,5.42,;.56,3.96,;1.59,2.81,;-2.89,1.69,;-4.22,2.46,;-4.22,4,;-5.55,1.69,;-5.55,.15,;-4.22,-.62,;-4.22,-2.16,;-2.89,-2.93,;-2.89,-4.47,;-4.22,-5.24,;-5.55,-4.47,;-5.55,-2.93,;-4.22,-6.78,;-5.55,-7.55,;-5.55,-9.09,;-4.22,-9.86,;-2.89,-9.09,;-2.89,-7.55,;-2.89,.15,)|
Structure:
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