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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 = 'BDBM192745'   
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))
BDBM192745
PNG
(KIRA analog, 27)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)N3CCCCC3)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C26H28N6O/c1-26(11-12-26)24-30-21(22-23(27)28-13-16-32(22)24)19-9-10-20(18-8-4-3-7-17(18)19)29-25(33)31-14-5-2-6-15-31/h3-4,7-10,13,16H,2,5-6,11-12,14-15H2,1H3,(H2,27,28)(H,29,33)
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))
BDBM192745
PNG
(KIRA analog, 27)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)N3CCCCC3)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C26H28N6O/c1-26(11-12-26)24-30-21(22-23(27)28-13-16-32(22)24)19-9-10-20(18-8-4-3-7-17(18)19)29-25(33)31-14-5-2-6-15-31/h3-4,7-10,13,16H,2,5-6,11-12,14-15H2,1H3,(H2,27,28)(H,29,33)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.00E+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