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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase/endoribonuclease IRE1' and Ligand = 'BDBM50013810'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
BDBM50013810
PNG
(CHEMBL3265267 | US10323013, Compound 27)
Show SMILES C=CCOC(=O)N1CCc2c(C1)c(=O)oc1c(C=O)c(OCc3ccccc3)ccc21
Show InChI InChI=1S/C24H21NO6/c1-2-12-29-24(28)25-11-10-17-18-8-9-21(30-15-16-6-4-3-5-7-16)20(14-26)22(18)31-23(27)19(17)13-25/h2-9,14H,1,10-13,15H2
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US Patent
n/an/a>2.00E+4n/an/an/an/an/an/a



H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC.

US Patent


Assay Description
All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...


US Patent US10323013 (2019)


BindingDB Entry DOI: 10.7270/Q24J0HH9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
BDBM50013810
PNG
(CHEMBL3265267 | US10323013, Compound 27)
Show SMILES C=CCOC(=O)N1CCc2c(C1)c(=O)oc1c(C=O)c(OCc3ccccc3)ccc21
Show InChI InChI=1S/C24H21NO6/c1-2-12-29-24(28)25-11-10-17-18-8-9-21(30-15-16-6-4-3-5-7-16)20(14-26)22(18)31-23(27)19(17)13-25/h2-9,14H,1,10-13,15H2
PDB
MMDB

Reactome pathway

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...


J Med Chem 57: 4289-301 (2014)


Article DOI: 10.1021/jm5002452
BindingDB Entry DOI: 10.7270/Q23R0VDV
More data for this
Ligand-Target Pair