BDBM50013810 CHEMBL3265267::US10323013, Compound 27

SMILES: C=CCOC(=O)N1CCc2c(C1)c(=O)oc1c(C=O)c(OCc3ccccc3)ccc21

InChI Key: InChIKey=QCBIQHBPMMAKSW-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50013810   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha (Homo sapiens (Human))	BDBM50013810 (CHEMBL3265267 | US10323013, Compound 27) Show SMILES C=CCOC(=O)N1CCc2c(C1)c(=O)oc1c(C=O)c(OCc3ccccc3)ccc21 Show InChI InChI=1S/C24H21NO6/c1-2-12-29-24(28)25-11-10-17-18-8-9-21(30-15-16-6-4-3-5-7-16)20(14-26)22(18)31-23(27)19(17)13-25/h2-9,14H,1,10-13,15H2	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. US Patent					Assay Description All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...				US Patent US10323013 (2019) BindingDB Entry DOI: 10.7270/Q24J0HH9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha (Homo sapiens (Human))	BDBM50013810 (CHEMBL3265267 | US10323013, Compound 27) Show SMILES C=CCOC(=O)N1CCc2c(C1)c(=O)oc1c(C=O)c(OCc3ccccc3)ccc21 Show InChI InChI=1S/C24H21NO6/c1-2-12-29-24(28)25-11-10-17-18-8-9-21(30-15-16-6-4-3-5-7-16)20(14-26)22(18)31-23(27)19(17)13-25/h2-9,14H,1,10-13,15H2	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	>2.00E+4	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
					More data for this Ligand-Target Pair