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Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM627516
Substrate
n/a
Meas. Tech.
Inhibition of RNase Activity of IRE1alpha
IC50
1.32±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:
BDBM627516
Synonyms:
N-(4-(4-amino-7-((1S,4r)-4-(((S)-2-fluoropropyl)amino)cyclohexyl)-1-isopropyl-1H-pyrazolo[4,3-c]pyridin-3-yl)-2,5-difluorophenyl)-2-fluoro-5-methylbenzenesulfonamide | US20230331719, Compound A23
Type:
Small organic molecule
Emp. Form.:
C31H36F4N6O2S
Mol. Mass.:
632.715
SMILES:
C[C@H](F)CN[C@H]1CC[C@@H](CC1)c1cnc(N)c2c(nn(C(C)C)c12)-c1cc(F)c(NS(=O)(=O)c2cc(C)ccc2F)cc1F |wU:8.11,1.1,wD:5.4,(-.22,-8.7,;-1.55,-7.93,;-1.55,-6.39,;-2.89,-8.7,;-4.22,-7.93,;-4.22,-6.39,;-2.89,-5.62,;-2.89,-4.08,;-4.22,-3.31,;-5.55,-4.08,;-5.55,-5.62,;-4.22,-1.77,;-5.55,-1,;-5.55,.54,;-4.22,1.31,;-4.22,2.85,;-2.89,.54,;-1.42,1.02,;-.52,-.23,;-1.42,-1.48,;-.95,-2.94,;-1.98,-4.09,;.56,-3.26,;-2.89,-1,;-.95,2.48,;-1.98,3.62,;-1.5,5.09,;-2.53,6.23,;.01,5.41,;.48,6.87,;1.99,7.19,;3.13,8.22,;1.67,8.7,;3.02,6.05,;2.54,4.59,;3.57,3.44,;3.1,1.98,;5.08,3.76,;5.55,5.23,;4.52,6.37,;5,7.83,;1.04,4.26,;.56,2.8,;1.59,1.66,)|
Structure:
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