Ki Summary

Reaction Details

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Target

Serine/threonine-protein kinase/endoribonuclease IRE1

Ligand

BDBM662058

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

BDBM662058

n/a

Name

BDBM662058

Synonyms:

2-chloro-N-(4-((E)-2-(2-(((1r,4r)-4- (dimethylamino)cyclohexyl)amino)pyrimidin- 5-yl)vinyl)-2-fluoro-3- methoxyphenyl)benzenesulfonamide | US11945784, Compound 66

Type

Small organic molecule

Emp. Form.

C27H31ClFN5O3S

Mol. Mass.

560.083

SMILES

COc1c(F)c(NS(=O)(=O)c2ccccc2Cl)ccc1\C=C\c1cnc(NC2CC[C@@H](CC2)N(C)C)nc1 |r,wD:30.35,(,.77,;-1.33,1.54,;-2.67,.77,;-4,1.54,;-4,3.08,;-5.33,.77,;-6.67,1.54,;-8,.77,;-8.77,-.56,;-7.23,-.56,;-9.34,1.54,;-10.67,.77,;-12,1.54,;-12,3.08,;-10.67,3.85,;-9.34,3.08,;-8,3.85,;-5.33,-.77,;-4,-1.54,;-2.67,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.67,-.77,;4,-1.54,;4,-3.08,;5.33,-3.85,;6.67,-3.08,;6.67,-1.54,;8,-.77,;9.34,-1.54,;9.34,-3.08,;8,-3.85,;10.67,-.77,;12,-1.54,;10.67,.77,;2.67,-3.85,;1.33,-3.08,)|

Structure