Ki Summary

Reaction Details

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Target

Serine/threonine-protein kinase/endoribonuclease IRE1

Ligand

BDBM662055

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

BDBM662055

n/a

Name

BDBM662055

Synonyms:

2,3-dichloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamino)cyclohexyl)amino)pyrimidin- 5-yl)vinyl)pyridin-2-yl)benzenesulfonamide | US11945784, Compound 63

Type

Small organic molecule

Emp. Form.

C25H28Cl2N6O2S

Mol. Mass.

547.5

SMILES

CN(C)[C@H]1CCC(CC1)Nc1ncc(\C=C\c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)nc2)cn1 |r,wD:3.2,(12,-2.31,;10.67,-1.54,;10.67,,;9.34,-2.31,;8,-1.54,;6.67,-2.31,;6.67,-3.85,;8,-4.62,;9.34,-3.85,;5.33,-4.62,;4,-3.85,;4,-2.31,;2.67,-1.54,;1.33,-2.31,;,-1.54,;-1.33,-2.31,;-2.67,-1.54,;-4,-2.31,;-5.33,-1.54,;-5.33,,;-6.67,.77,;-8,,;-8.77,-1.33,;-7.23,-1.33,;-9.34,.77,;-10.67,,;-12,.77,;-12,2.31,;-10.67,3.08,;-10.67,4.62,;-9.34,2.31,;-8,3.08,;-4,.77,;-2.67,,;1.33,-3.85,;2.67,-4.62,)|

Structure