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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 = 'BDBM192749'   
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))
BDBM192749
PNG
(KIRA analog, 31)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)OCCc3ccccc3)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C29H27N5O2/c1-29(14-15-29)27-33-24(25-26(30)31-16-17-34(25)27)22-11-12-23(21-10-6-5-9-20(21)22)32-28(35)36-18-13-19-7-3-2-4-8-19/h2-12,16-17H,13-15,18H2,1H3,(H2,30,31)(H,32,35)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.00E+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))
BDBM192749
PNG
(KIRA analog, 31)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)OCCc3ccccc3)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C29H27N5O2/c1-29(14-15-29)27-33-24(25-26(30)31-16-17-34(25)27)22-11-12-23(21-10-6-5-9-20(21)22)32-28(35)36-18-13-19-7-3-2-4-8-19/h2-12,16-17H,13-15,18H2,1H3,(H2,30,31)(H,32,35)
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