Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase/endoribonuclease IRE1' and Ligand = 'BDBM50526273'   

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))	BDBM50526273 (CHEMBL4538288) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2ccc3[nH]c(Nc4ccccc4)nc3c2F)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-11-9-16(10-12-35)14-29-20-13-22(27)34-36-21(15-30-25(20)36)18-7-8-19-24(23(18)28)33-26(32-19)31-17-5-3-2-4-6-17/h2-8,13,15-16,29H,9-12,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	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))	BDBM50526273 (CHEMBL4538288) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2ccc3[nH]c(Nc4ccccc4)nc3c2F)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-11-9-16(10-12-35)14-29-20-13-22(27)34-36-21(15-30-25(20)36)18-7-8-19-24(23(18)28)33-26(32-19)31-17-5-3-2-4-6-17/h2-8,13,15-16,29H,9-12,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	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))	BDBM50526273 (CHEMBL4538288) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2ccc3[nH]c(Nc4ccccc4)nc3c2F)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-11-9-16(10-12-35)14-29-20-13-22(27)34-36-21(15-30-25(20)36)18-7-8-19-24(23(18)28)33-26(32-19)31-17-5-3-2-4-6-17/h2-8,13,15-16,29H,9-12,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	480	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