Ki Summary

Reaction Details

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Target

Serine/threonine-protein kinase/endoribonuclease IRE1

Ligand

BDBM662050

Substrate/Competitor

n/a

Meas. Tech.

In Vitro FRET Assay

IC50

<1±n/a nM

Citation

Vacca, JP; Bettigole, SE IRE1 small molecule inhibitors US Patent US11945784 Publication Date 4/2/2024

More Info.:

Get all data from this article, Assay Method

Serine/threonine-protein kinase/endoribonuclease IRE1

Name:

Serine/threonine-protein kinase/endoribonuclease IRE1

Synonyms:

Type:

Enzyme

Mol. Mass.:

109731.20

Organism:

Homo sapiens (Human)

Description:

O75460

Residue:

977

Sequence:

MPARRLLLLLTLLLPGLGIFGSTSTVTLPETLLFVSTLDGSLHAVSKRTGSIKWTLKEDP
VLQVPTHVEEPAFLPDPNDGSLYTLGSKNNEGLTKLPFTIPELVQASPCRSSDGILYMGK
KQDIWYVIDLLTGEKQQTLSSAFADSLCPSTSLLYLGRTEYTITMYDTKTRELRWNATYF
DYAASLPEDDVDYKMSHFVSNGDGLVVTVDSESGDVLWIQNYASPVVAFYVWQREGLRKV
MHINVAVETLRYLTFMSGEVGRITKWKYPFPKETEAKSKLTPTLYVGKYSTSLYASPSMV
HEGVAVVPRGSTLPLLEGPQTDGVTIGDKGECVITPSTDVKFDPGLKSKNKLNYLRNYWL
LIGHHETPLSASTKMLERFPNNLPKHRENVIPADSEKKSFEEVINLVDQTSENAPTTVSR
DVEEKPAHAPARPEAPVDSMLKDMATIILSTFLLIGWVAFIITYPLSMHQQQQLQHQQFQ
KELEKIQLLQQQQQQLPFHPPGDTAQDGELLDTSGPYSESSGTSSPSTSPRASNHSLCSG
SSASKAGSSPSLEQDDGDEETSVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKR
ILPECFSFADREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAH
LGLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLCKKLAV
GRHSFSRRSGVPGTEGWIAPEMLSEDCKENPTYTVDIFSAGCVFYYVISEGSHPFGKSLQ
RQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRPSAKHVLKHPFFWSLEKQLQ
FFQDVSDRIEKESLDGPIVKQLERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDL
LRAMRNKKHHYRELPAEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPY
YFHEPPEPQPPVTPDAL

BDBM662050

n/a

Name

BDBM662050

Synonyms:

N-(5-((E)-2-(2-(((1r,4r)-4- aminocyclohexyl)amino)pyrimidin-5- yl)vinyl)-3-fluoro-6-methylpyridin-2-yl)-2- chlorobenzenesulfonamide | US11945784, Compound 58

Type

Small organic molecule

Emp. Form.

C24H26ClFN6O2S

Mol. Mass.

517.019

SMILES

Cc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1\C=C\c1cnc(NC2CC[C@H](N)CC2)nc1 |r,wD:29.31,(-.67,1.54,;-2,.77,;-3.33,1.54,;-4.67,.77,;-6,1.54,;-7.34,.77,;-8.11,-.56,;-6.57,-.56,;-8.67,1.54,;-10,.77,;-11.34,1.54,;-11.34,3.08,;-10,3.85,;-8.67,3.08,;-7.34,3.85,;-4.67,-.77,;-6,-1.54,;-3.33,-1.54,;-2,-.77,;-.67,-1.54,;.67,-.77,;2,-1.54,;3.33,-.77,;4.67,-1.54,;4.67,-3.08,;6,-3.85,;7.34,-3.08,;7.34,-1.54,;8.67,-.77,;10,-1.54,;11.34,-.77,;10,-3.08,;8.67,-3.85,;3.33,-3.85,;2,-3.08,)|

Structure