Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase/endoribonuclease IRE1' and Ligand = 'BDBM50013823'   

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))	BDBM50013823 (CHEMBL3265277) Show SMILES CCOC(=O)\C=C\c1c(O)ccc2c3CCN(Cc3c(=O)oc12)C(=O)OCC=C Show InChI InChI=1S/C21H21NO7/c1-3-11-28-21(26)22-10-9-13-14-5-7-17(23)15(6-8-18(24)27-4-2)19(14)29-20(25)16(13)12-22/h3,5-8,23H,1,4,9-12H2,2H3/b8-6+	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.72E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
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