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BDBM111312 US8614253, 43-72::US9241942, 27-72

SMILES: COc1cc(cc(C=O)c1O)-c1ccc(nc1)N1CCOCC1

InChI Key: InChIKey=CECZDQAZDANSFX-UHFFFAOYSA-N

Data: 2 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 111312   
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
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha


(Homo sapiens (Human))
BDBM111312
PNG
(US8614253, 43-72 | US9241942, 27-72)
Show SMILES COc1cc(cc(C=O)c1O)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C17H18N2O4/c1-22-15-9-13(8-14(11-20)17(15)21)12-2-3-16(18-10-12)19-4-6-23-7-5-19/h2-3,8-11,21H,4-7H2,1H3
PDB
MMDB

Reactome pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 367n/an/an/an/a7.530



MannKind Corporation

US Patent


Assay Description
IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for ...


US Patent US8614253 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SQR
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha


(Homo sapiens (Human))
BDBM111312
PNG
(US8614253, 43-72 | US9241942, 27-72)
Show SMILES COc1cc(cc(C=O)c1O)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C17H18N2O4/c1-22-15-9-13(8-14(11-20)17(15)21)12-2-3-16(18-10-12)19-4-6-23-7-5-19/h2-3,8-11,21H,4-7H2,1H3
PDB
MMDB

Reactome pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 3.00E+4n/an/an/an/a



MannKind Corporation

US Patent


Assay Description
Initial cell-based XBP-1 mRNA splicing assays confirmed IRE-1α inhibition with several potent 5-bromo and 6 bromo o-vanillins. HEK293 cells were...


US Patent US9241942 (2016)


BindingDB Entry DOI: 10.7270/Q25B0192
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha


(Homo sapiens (Human))
BDBM111312
PNG
(US8614253, 43-72 | US9241942, 27-72)
Show SMILES COc1cc(cc(C=O)c1O)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C17H18N2O4/c1-22-15-9-13(8-14(11-20)17(15)21)12-2-3-16(18-10-12)19-4-6-23-7-5-19/h2-3,8-11,21H,4-7H2,1H3
PDB
MMDB

Reactome pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 367n/an/an/an/a7.5n/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)


BindingDB Entry DOI: 10.7270/Q25B0192
More data for this
Ligand-Target Pair