Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase/endoribonuclease IRE1' and Ligand = 'BDBM111236'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM111236 (US8614253, 26-23 | US9241942, 26-23) Show SMILES Oc1c(C=O)cc(cc1N(=O)=O)-c1cncc2ccccc12 Show InChI InChI=1S/C16H10N2O4/c19-9-12-5-11(6-15(16(12)20)18(21)22)14-8-17-7-10-3-1-2-4-13(10)14/h1-9,20H	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	754	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 (Homo sapiens (Human))	BDBM111236 (US8614253, 26-23 | US9241942, 26-23) Show SMILES Oc1c(C=O)cc(cc1N(=O)=O)-c1cncc2ccccc12 Show InChI InChI=1S/C16H10N2O4/c19-9-12-5-11(6-15(16(12)20)18(21)22)14-8-17-7-10-3-1-2-4-13(10)14/h1-9,20H	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	754	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 (Homo sapiens (Human))	BDBM111236 (US8614253, 26-23 | US9241942, 26-23) Show SMILES Oc1c(C=O)cc(cc1N(=O)=O)-c1cncc2ccccc12 Show InChI InChI=1S/C16H10N2O4/c19-9-12-5-11(6-15(16(12)20)18(21)22)14-8-17-7-10-3-1-2-4-13(10)14/h1-9,20H	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	8.00E+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