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Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM627502
Substrate
n/a
Meas. Tech.
Inhibition of Kinase Activity of IRE1alpha
IC50
2.70±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:
BDBM627502
Synonyms:
N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-((2-methoxyethyl)amino)cyclohexyl)-1H-pyrazolo[4,3-c]pyridin-3-yl)-2,5-difluorophenyl)-2-chloro-5-(difluoromethoxy)benzenesulfonamide | US20230331719, Compound A1
Type:
Small organic molecule
Emp. Form.:
C31H35ClF4N6O4S
Mol. Mass.:
699.159
SMILES:
COCCN[C@H]1CC[C@@H](CC1)c1cnc(N)c2c(nn(C(C)C)c12)-c1cc(F)c(NS(=O)(=O)c2cc(OC(F)F)ccc2Cl)cc1F |r,wU:8.11,wD:5.4,(-4.26,-12.54,;-4.26,-11,;-2.93,-10.23,;-2.93,-8.69,;-4.26,-7.92,;-4.26,-6.38,;-2.93,-5.61,;-2.93,-4.07,;-4.26,-3.3,;-5.59,-4.07,;-5.59,-5.61,;-4.26,-1.76,;-5.59,-.99,;-5.59,.55,;-4.26,1.32,;-4.26,2.86,;-2.93,.55,;-1.46,1.02,;-.56,-.22,;-1.46,-1.47,;-.99,-2.93,;-2.02,-4.08,;.52,-3.25,;-2.93,-.99,;-.99,2.49,;-2.02,3.63,;-1.54,5.1,;-2.57,6.24,;-.03,5.42,;.44,6.88,;1.95,7.2,;1.55,8.69,;3.04,8.29,;2.98,6.06,;2.5,4.59,;3.53,3.45,;3.06,1.99,;4.09,.84,;3.61,-.62,;5.59,1.16,;5.04,3.77,;5.52,5.23,;4.48,6.38,;4.96,7.84,;1,4.27,;.52,2.81,;1.55,1.67,)|
Structure:
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