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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 = 'BDBM192739'   
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))
BDBM192739
PNG
(KIRA analog, 21)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(n5ccnc(N)c45)C4(C)CC4)c4ccccc34)cc2)CC1
Show InChI InChI=1S/C33H36N8O/c1-33(13-14-33)31-38-28(29-30(34)35-15-16-41(29)31)26-11-12-27(25-6-4-3-5-24(25)26)37-32(42)36-23-9-7-22(8-10-23)21-40-19-17-39(2)18-20-40/h3-12,15-16H,13-14,17-21H2,1-2H3,(H2,34,35)(H2,36,37,42)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 170n/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))
BDBM192739
PNG
(KIRA analog, 21)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(n5ccnc(N)c45)C4(C)CC4)c4ccccc34)cc2)CC1
Show InChI InChI=1S/C33H36N8O/c1-33(13-14-33)31-38-28(29-30(34)35-15-16-41(29)31)26-11-12-27(25-6-4-3-5-24(25)26)37-32(42)36-23-9-7-22(8-10-23)21-40-19-17-39(2)18-20-40/h3-12,15-16H,13-14,17-21H2,1-2H3,(H2,34,35)(H2,36,37,42)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 340n/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