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Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM627514
Substrate
n/a
Meas. Tech.
Inhibition of RNase Activity of IRE1alpha
IC50
1.90±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:
Homo sapiens (Human)
Description:
O75460
Residue:
977
Sequence:
MPARRLLLLLTLLLPGLGIFGSTSTVTLPETLLFVSTLDGSLHAVSKRTGSIKWTLKEDPVLQVPTHVEEPAFLPDPNDGSLYTLGSKNNEGLTKLPFTIPELVQASPCRSSDGILYMGKKQDIWYVIDLLTGEKQQTLSSAFADSLCPSTSLLYLGRTEYTITMYDTKTRELRWNATYFDYAASLPEDDVDYKMSHFVSNGDGLVVTVDSESGDVLWIQNYASPVVAFYVWQREGLRKVMHINVAVETLRYLTFMSGEVGRITKWKYPFPKETEAKSKLTPTLYVGKYSTSLYASPSMVHEGVAVVPRGSTLPLLEGPQTDGVTIGDKGECVITPSTDVKFDPGLKSKNKLNYLRNYWLLIGHHETPLSASTKMLERFPNNLPKHRENVIPADSEKKSFEEVINLVDQTSENAPTTVSRDVEEKPAHAPARPEAPVDSMLKDMATIILSTFLLIGWVAFIITYPLSMHQQQQLQHQQFQKELEKIQLLQQQQQQLPFHPPGDTAQDGELLDTSGPYSESSGTSSPSTSPRASNHSLCSGSSASKAGSSPSLEQDDGDEETSVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFADREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHLGLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLCKKLAVGRHSFSRRSGVPGTEGWIAPEMLSEDCKENPTYTVDIFSAGCVFYYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPAEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFHEPPEPQPPVTPDAL
  
Inhibitor
Name:
BDBM627514
Synonyms:
N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-morpholinocyclohexyl)-1H-pyrazolo[4,3-c]pyridin-3-yl)-2,5-difluorophenyl)-2-fluoro-5-(methoxy-d3)benzenesulfonamide | US20230331719, Compound A18
Type:
Small organic molecule
Emp. Form.:
C32H37F3N6O4S
Mol. Mass.:
658.734
SMILES:
COc1ccc(F)c(c1)S(=O)(=O)Nc1cc(F)c(cc1F)-c1nn(C(C)C)c2c(cnc(N)c12)[C@H]1CC[C@@H](CC1)N1CCOCC1 |r,wU:34.37,wD:37.44,(4.09,2,;3.06,3.14,;3.53,4.61,;5.04,4.93,;5.52,6.39,;4.48,7.53,;4.96,9,;2.98,7.21,;2.5,5.75,;1.95,8.36,;1.55,9.85,;3.28,9.13,;.44,8.04,;-.03,6.57,;1,5.43,;.52,3.96,;1.55,2.82,;-.99,3.64,;-2.02,4.79,;-1.54,6.25,;-2.57,7.4,;-1.46,2.18,;-.56,.93,;-1.46,-.31,;-.99,-1.78,;-2.02,-2.92,;.52,-2.1,;-2.93,.16,;-4.26,-.61,;-5.59,.16,;-5.59,1.7,;-4.26,2.47,;-4.26,4.01,;-2.93,1.7,;-4.26,-2.15,;-2.93,-2.92,;-2.93,-4.46,;-4.26,-5.23,;-5.59,-4.46,;-5.59,-2.92,;-4.26,-6.77,;-5.59,-7.54,;-5.59,-9.08,;-4.26,-9.85,;-2.93,-9.08,;-2.93,-7.54,)|
Structure:
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