Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase/endoribonuclease IRE1' and Ligand = 'BDBM111376'   

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))	BDBM111376 (US8614253, 32-12 | US8614253, 33-3 | US9241942, 33...) Show SMILES CN1CCN(CC1)C(=O)c1ccc(s1)-c1ccc2c(C=O)c(O)ccc2c1 Show InChI InChI=1S/C21H20N2O3S/c1-22-8-10-23(11-9-22)21(26)20-7-6-19(27-20)15-2-4-16-14(12-15)3-5-18(25)17(16)13-24/h2-7,12-13,25H,8-11H2,1H3	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	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))	BDBM111376 (US8614253, 32-12 | US8614253, 33-3 | US9241942, 33...) Show SMILES CN1CCN(CC1)C(=O)c1ccc(s1)-c1ccc2c(C=O)c(O)ccc2c1 Show InChI InChI=1S/C21H20N2O3S/c1-22-8-10-23(11-9-22)21(26)20-7-6-19(27-20)15-2-4-16-14(12-15)3-5-18(25)17(16)13-24/h2-7,12-13,25H,8-11H2,1H3	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IRE1 in human RPMI 8226 cells assessed as reduction in XBP1 splicing incubated for 3 hrs by RT-PCR method				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01177 BindingDB Entry DOI: 10.7270/Q2DB85MZ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM111376 (US8614253, 32-12 | US8614253, 33-3 | US9241942, 33...) Show SMILES CN1CCN(CC1)C(=O)c1ccc(s1)-c1ccc2c(C=O)c(O)ccc2c1 Show InChI InChI=1S/C21H20N2O3S/c1-22-8-10-23(11-9-22)21(26)20-7-6-19(27-20)15-2-4-16-14(12-15)3-5-18(25)17(16)13-24/h2-7,12-13,25H,8-11H2,1H3	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	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))	BDBM111376 (US8614253, 32-12 | US8614253, 33-3 | US9241942, 33...) Show SMILES CN1CCN(CC1)C(=O)c1ccc(s1)-c1ccc2c(C=O)c(O)ccc2c1 Show InChI InChI=1S/C21H20N2O3S/c1-22-8-10-23(11-9-22)21(26)20-7-6-19(27-20)15-2-4-16-14(12-15)3-5-18(25)17(16)13-24/h2-7,12-13,25H,8-11H2,1H3	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	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