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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 = 'BDBM50013820'   
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))
BDBM50013820
PNG
(CHEMBL3265274 | US10323013, Compound 34)
Show SMILES NC(=N)N1CCc2c(C1)c(=O)oc1c(C=O)c(O)ccc21
Show InChI InChI=1S/C14H13N3O4/c15-14(16)17-4-3-7-8-1-2-11(19)10(6-18)12(8)21-13(20)9(7)5-17/h1-2,6,19H,3-5H2,(H3,15,16)
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Similars

US Patent
n/an/a 47n/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))
BDBM50013820
PNG
(CHEMBL3265274 | US10323013, Compound 34)
Show SMILES NC(=N)N1CCc2c(C1)c(=O)oc1c(C=O)c(O)ccc21
Show InChI InChI=1S/C14H13N3O4/c15-14(16)17-4-3-7-8-1-2-11(19)10(6-18)12(8)21-13(20)9(7)5-17/h1-2,6,19H,3-5H2,(H3,15,16)
PDB
MMDB

Reactome pathway

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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PC sid
UniChem

Similars

Article
PubMed
n/an/a 47n/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