BDBM110975 US8614253, 3-6::US8614253, 43-4::US9241942, 3-6::US9963434, Compound 3-6

SMILES: Oc1ccc(cc1C=O)-c1cccs1

InChI Key: InChIKey=JDXKZIUDWWNBDM-UHFFFAOYSA-N

Data: 5 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 6 hits for monomerid = 110975   

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))	BDBM110975 (US8614253, 3-6 | US8614253, 43-4 | US9241942, 3-6 ...) Show SMILES Oc1ccc(cc1C=O)-c1cccs1 Show InChI InChI=1S/C11H8O2S/c12-7-9-6-8(3-4-10(9)13)11-2-1-5-14-11/h1-7,13H	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	100	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
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha (Homo sapiens (Human))	BDBM110975 (US8614253, 3-6 | US8614253, 43-4 | US9241942, 3-6 ...) Show SMILES Oc1ccc(cc1C=O)-c1cccs1 Show InChI InChI=1S/C11H8O2S/c12-7-9-6-8(3-4-10(9)13)11-2-1-5-14-11/h1-7,13H	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	80	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
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha (Homo sapiens (Human))	BDBM110975 (US8614253, 3-6 | US8614253, 43-4 | US9241942, 3-6 ...) Show SMILES Oc1ccc(cc1C=O)-c1cccs1 Show InChI InChI=1S/C11H8O2S/c12-7-9-6-8(3-4-10(9)13)11-2-1-5-14-11/h1-7,13H	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Novartis					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...				J Med Chem 52: 3523-38 (2009) BindingDB Entry DOI: 10.7270/Q2BK1FQR
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha (Homo sapiens (Human))	BDBM110975 (US8614253, 3-6 | US8614253, 43-4 | US9241942, 3-6 ...) Show SMILES Oc1ccc(cc1C=O)-c1cccs1 Show InChI InChI=1S/C11H8O2S/c12-7-9-6-8(3-4-10(9)13)11-2-1-5-14-11/h1-7,13H	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	80	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
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha (Homo sapiens (Human))	BDBM110975 (US8614253, 3-6 | US8614253, 43-4 | US9241942, 3-6 ...) Show SMILES Oc1ccc(cc1C=O)-c1cccs1 Show InChI InChI=1S/C11H8O2S/c12-7-9-6-8(3-4-10(9)13)11-2-1-5-14-11/h1-7,13H	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	3.00E+4	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))	BDBM110975 (US8614253, 3-6 | US8614253, 43-4 | US9241942, 3-6 ...) Show SMILES Oc1ccc(cc1C=O)-c1cccs1 Show InChI InChI=1S/C11H8O2S/c12-7-9-6-8(3-4-10(9)13)11-2-1-5-14-11/h1-7,13H	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	100	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