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Target
Serine/threonine-protein kinase/endoribonuclease IRE1
Ligand
BDBM627508
Substrate
n/a
Meas. Tech.
Inhibition of RNase Activity of IRE1alpha
IC50
1.60±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:
BDBM627508
Synonyms:
N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-morpholinocyclohexyl)-1H-pyrazolo[4,3-c]pyridin-3-yl)-2,5-difluorophenyl)-2,5-dichlorobenzenesulfonamide | US20230331719, Compound A10
Type:
Small organic molecule
Emp. Form.:
C31H34Cl2F2N6O3S
Mol. Mass.:
679.608
SMILES:
CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2F)c2c(N)ncc([C@H]3CC[C@@H](CC3)N3CCOCC3)c12 |r,wU:32.33,wD:35.40,(-1.98,-2.92,;-.95,-1.78,;.56,-2.1,;-1.42,-.31,;-.52,.93,;-1.42,2.18,;-.95,3.64,;-1.98,4.79,;-1.5,6.25,;-2.53,7.4,;.01,6.57,;.48,8.04,;1.99,8.36,;1.59,9.85,;3.08,9.45,;3.02,7.21,;2.54,5.75,;3.57,4.61,;3.1,3.14,;5.08,4.93,;5.55,6.39,;4.52,7.53,;5,9,;1.04,5.43,;.56,3.96,;1.59,2.82,;-2.89,1.7,;-4.22,2.47,;-4.22,4.01,;-5.55,1.7,;-5.55,.16,;-4.22,-.61,;-4.22,-2.15,;-2.89,-2.92,;-2.89,-4.46,;-4.22,-5.23,;-5.55,-4.46,;-5.55,-2.92,;-4.22,-6.77,;-5.55,-7.54,;-5.55,-9.08,;-4.22,-9.85,;-2.89,-9.08,;-2.89,-7.54,;-2.89,.16,)|
Structure:
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