Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase/endoribonuclease IRE1' and Ligand = 'BDBM50526279'   

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))	BDBM50526279 (CHEMBL4450996) Show SMILES CN1CCC(CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]c(Nc3ccccc3)nc2c1 Show InChI InChI=1S/C25H25ClN8/c1-33-11-9-18(10-12-33)28-21-14-23(26)32-34-22(15-27-24(21)34)16-7-8-19-20(13-16)31-25(30-19)29-17-5-3-2-4-6-17/h2-8,13-15,18,28H,9-12H2,1H3,(H2,29,30,31)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
University of Leicester Curated by ChEMBL					Assay Description Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) autophosphorylation at S724 after 25 mins in presence of ATP by dis...				J Med Chem 62: 2447-2465 (2019) Article DOI: 10.1021/acs.jmedchem.8b01721 BindingDB Entry DOI: 10.7270/Q2J969TF
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50526279 (CHEMBL4450996) Show SMILES CN1CCC(CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]c(Nc3ccccc3)nc2c1 Show InChI InChI=1S/C25H25ClN8/c1-33-11-9-18(10-12-33)28-21-14-23(26)32-34-22(15-27-24(21)34)16-7-8-19-20(13-16)31-25(30-19)29-17-5-3-2-4-6-17/h2-8,13-15,18,28H,9-12H2,1H3,(H2,29,30,31)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
University of Leicester Curated by ChEMBL					Assay Description Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP...				J Med Chem 62: 2447-2465 (2019) Article DOI: 10.1021/acs.jmedchem.8b01721 BindingDB Entry DOI: 10.7270/Q2J969TF
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50526279 (CHEMBL4450996) Show SMILES CN1CCC(CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]c(Nc3ccccc3)nc2c1 Show InChI InChI=1S/C25H25ClN8/c1-33-11-9-18(10-12-33)28-21-14-23(26)32-34-22(15-27-24(21)34)16-7-8-19-20(13-16)31-25(30-19)29-17-5-3-2-4-6-17/h2-8,13-15,18,28H,9-12H2,1H3,(H2,29,30,31)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a	n/a
University of Leicester Curated by ChEMBL					Assay Description Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mi...				J Med Chem 62: 2447-2465 (2019) Article DOI: 10.1021/acs.jmedchem.8b01721 BindingDB Entry DOI: 10.7270/Q2J969TF
					More data for this Ligand-Target Pair