BDBM111044 US8614253, 3-75::US9241942, 3-75::US9963434, Compound 3-75

SMILES: Oc1cccc(C=O)c1O

InChI Key: InChIKey=IXWOUPGDGMCKGT-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 111044   

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))	BDBM111044 (US8614253, 3-75 | US9241942, 3-75 | US9963434, Com...) Show SMILES Oc1cccc(C=O)c1O Show InChI InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	2.03E+4	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))	BDBM111044 (US8614253, 3-75 | US9241942, 3-75 | US9963434, Com...) Show SMILES Oc1cccc(C=O)c1O Show InChI InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	2.03E+4	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))	BDBM111044 (US8614253, 3-75 | US9241942, 3-75 | US9963434, Com...) Show SMILES Oc1cccc(C=O)c1O Show InChI InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	2.03E+4	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