Ki Summary

Reaction Details

Report a problem with these data

Target

Serine/threonine-protein kinase/endoribonuclease IRE1

Ligand

BDBM50526280

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_1899713 (CHEMBL4401828)

IC50

110±n/a nM

Citation

Colombano, G; Caldwell, JJ; Matthews, TP; Bhatia, C; Joshi, A; McHardy, T; Mok, NY; Newbatt, Y; Pickard, L; Strover, J; Hedayat, S; Walton, MI; Myers, SM; Jones, AM; Saville, H; McAndrew, C; Burke, R; Eccles, SA; Davies, FE; Bayliss, R; Collins, I Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1? Kinase-Endoribonuclease. J Med Chem62:2447-2465 (2019) [PubMed] Article

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

BDBM50526280

n/a

Name

BDBM50526280

Synonyms:

CHEMBL4534769

Type

Small organic molecule

Emp. Form.

C24H28ClN7O

Mol. Mass.

465.978

SMILES

CN([C@H]1CC[C@@H](CC1)N1CCOCC1)c1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:2.1,wD:5.8,(30.99,-48.43,;32.32,-47.65,;33.65,-48.42,;34.98,-47.64,;36.32,-48.42,;36.31,-49.96,;34.97,-50.73,;33.65,-49.96,;37.65,-50.74,;37.63,-52.28,;38.96,-53.05,;40.3,-52.29,;40.31,-50.75,;38.98,-49.97,;32.32,-46.11,;30.99,-45.35,;30.99,-43.81,;29.65,-43.04,;32.32,-43.03,;33.65,-43.81,;35.11,-43.33,;36.01,-44.56,;35.12,-45.81,;33.66,-45.34,;35.83,-41.97,;37.37,-41.92,;38.09,-40.56,;37.27,-39.26,;37.7,-37.77,;36.41,-36.9,;35.2,-37.86,;35.72,-39.31,;35.01,-40.67,)|

Structure