BDBM111359 US8614253, 29-19::US9241942, 29-19::US9493435, 167

SMILES: CN(C)C(=O)c1cccc(c1)-c1ccc2c(C=O)c(O)ccc2c1

InChI Key: InChIKey=NWWPDKVVFKCCIV-UHFFFAOYSA-N

Data: 3 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 4 hits for monomerid = 111359   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha (Homo sapiens (Human))	BDBM111359 (US8614253, 29-19 | US9241942, 29-19 | US9493435, 1...) Show SMILES CN(C)C(=O)c1cccc(c1)-c1ccc2c(C=O)c(O)ccc2c1 Show InChI InChI=1S/C20H17NO3/c1-21(2)20(24)16-5-3-4-13(11-16)14-6-8-17-15(10-14)7-9-19(23)18(17)12-22/h3-12,23H,1-2H3	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	125	n/a	n/a	n/a	n/a	7.5	30
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
GST-Inositol requiring enzyme 1 (IRE-1alpha) (Homo sapiens (Human))	BDBM111359 (US8614253, 29-19 | US9241942, 29-19 | US9493435, 1...) Show SMILES CN(C)C(=O)c1cccc(c1)-c1ccc2c(C=O)c(O)ccc2c1 Show InChI InChI=1S/C20H17NO3/c1-21(2)20(24)16-5-3-4-13(11-16)14-6-8-17-15(10-14)7-9-19(23)18(17)12-22/h3-12,23H,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	7.5	30
MannKing Corporation US Patent					Assay Description A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) obtained from a 500 ml baculovirus-infected ins...				US Patent US9493435 (2016) BindingDB Entry DOI: 10.7270/Q29Z93TG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha (Homo sapiens (Human))	BDBM111359 (US8614253, 29-19 | US9241942, 29-19 | US9493435, 1...) Show SMILES CN(C)C(=O)c1cccc(c1)-c1ccc2c(C=O)c(O)ccc2c1 Show InChI InChI=1S/C20H17NO3/c1-21(2)20(24)16-5-3-4-13(11-16)14-6-8-17-15(10-14)7-9-19(23)18(17)12-22/h3-12,23H,1-2H3	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/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))	BDBM111359 (US8614253, 29-19 | US9241942, 29-19 | US9493435, 1...) Show SMILES CN(C)C(=O)c1cccc(c1)-c1ccc2c(C=O)c(O)ccc2c1 Show InChI InChI=1S/C20H17NO3/c1-21(2)20(24)16-5-3-4-13(11-16)14-6-8-17-15(10-14)7-9-19(23)18(17)12-22/h3-12,23H,1-2H3	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	125	n/a	n/a	n/a	n/a	7.5	n/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