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BDBM192747 KIRA analog, 29

SMILES: CN(C(=O)Nc1ccc(-c2nc(n3ccnc(N)c23)C2(C)CC2)c2ccccc12)c1cccc(c1)C(F)(F)F

InChI Key: InChIKey=XBVQCIYDZZBQLW-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 192747   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
IRE1α


(Homo sapiens (Human))
BDBM192747
PNG
(KIRA analog, 29)
Show SMILES CN(C(=O)Nc1ccc(-c2nc(n3ccnc(N)c23)C2(C)CC2)c2ccccc12)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C29H25F3N6O/c1-28(12-13-28)26-36-23(24-25(33)34-14-15-38(24)26)21-10-11-22(20-9-4-3-8-19(20)21)35-27(39)37(2)18-7-5-6-17(16-18)29(30,31)32/h3-11,14-16H,12-13H2,1-2H3,(H2,33,34)(H,35,39)
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.90E+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
IRE1α


(Homo sapiens (Human))
BDBM192747
PNG
(KIRA analog, 29)
Show SMILES CN(C(=O)Nc1ccc(-c2nc(n3ccnc(N)c23)C2(C)CC2)c2ccccc12)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C29H25F3N6O/c1-28(12-13-28)26-36-23(24-25(33)34-14-15-38(24)26)21-10-11-22(20-9-4-3-8-19(20)21)35-27(39)37(2)18-7-5-6-17(16-18)29(30,31)32/h3-11,14-16H,12-13H2,1-2H3,(H2,33,34)(H,35,39)
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.10E+4n/an/an/an/an/an/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