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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 = 'BDBM192729'   
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))
BDBM192729
PNG
(KIRA analog, 11)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c(F)c2F)c2c(N)nccn12
Show InChI InChI=1S/C24H19F5N6O/c1-23(7-8-23)21-34-18(19-20(30)31-9-10-35(19)21)14-5-6-15(17(26)16(14)25)33-22(36)32-13-4-2-3-12(11-13)24(27,28)29/h2-6,9-11H,7-8H2,1H3,(H2,30,31)(H2,32,33,36)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.70E+4n/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))
BDBM192729
PNG
(KIRA analog, 11)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c(F)c2F)c2c(N)nccn12
Show InChI InChI=1S/C24H19F5N6O/c1-23(7-8-23)21-34-18(19-20(30)31-9-10-35(19)21)14-5-6-15(17(26)16(14)25)33-22(36)32-13-4-2-3-12(11-13)24(27,28)29/h2-6,9-11H,7-8H2,1H3,(H2,30,31)(H2,32,33,36)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

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