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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 [547-977]' and Ligand = 'BDBM192723'   
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 [547-977]


(Homo sapiens (Human))
BDBM192723
PNG
(KIRA analog, 5)
Show SMILES Nc1nccn2c(nc(-c3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c4ccccc34)c12)C1CC1
Show InChI InChI=1S/C27H21F3N6O/c28-27(29,30)16-4-3-5-17(14-16)33-26(37)34-21-11-10-20(18-6-1-2-7-19(18)21)22-23-24(31)32-12-13-36(23)25(35-22)15-8-9-15/h1-7,10-15H,8-9H2,(H2,31,32)(H2,33,34,37)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 260n/an/an/an/a7.5n/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)


Article DOI: 10.1021/acschembio.5b00940
BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977]


(Homo sapiens (Human))
BDBM192723
PNG
(KIRA analog, 5)
Show SMILES Nc1nccn2c(nc(-c3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c4ccccc34)c12)C1CC1
Show InChI InChI=1S/C27H21F3N6O/c28-27(29,30)16-4-3-5-17(14-16)33-26(37)34-21-11-10-20(18-6-1-2-7-19(18)21)22-23-24(31)32-12-13-36(23)25(35-22)15-8-9-15/h1-7,10-15H,8-9H2,(H2,31,32)(H2,33,34,37)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 480n/an/an/an/an/an/a



University of Washington



Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)


Article DOI: 10.1021/acschembio.5b00940
BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
More data for this
Ligand-Target Pair