BDBM50526271 CHEMBL4468785

SMILES: Clc1cc(NC2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1

InChI Key: InChIKey=CLMCEBACAXFRMA-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50526271   

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))	BDBM50526271 (CHEMBL4468785) Show SMILES Clc1cc(NC2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 Show InChI InChI=1S/C18H17ClN6O/c19-17-8-15(22-13-3-5-26-6-4-13)18-20-10-16(25(18)24-17)11-1-2-14-12(7-11)9-21-23-14/h1-2,7-10,13,22H,3-6H2,(H,21,23)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	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
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha (Homo sapiens (Human))	BDBM50526271 (CHEMBL4468785) Show SMILES Clc1cc(NC2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 Show InChI InChI=1S/C18H17ClN6O/c19-17-8-15(22-13-3-5-26-6-4-13)18-20-10-16(25(18)24-17)11-1-2-14-12(7-11)9-21-23-14/h1-2,7-10,13,22H,3-6H2,(H,21,23)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	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
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha (Homo sapiens (Human))	BDBM50526271 (CHEMBL4468785) Show SMILES Clc1cc(NC2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 Show InChI InChI=1S/C18H17ClN6O/c19-17-8-15(22-13-3-5-26-6-4-13)18-20-10-16(25(18)24-17)11-1-2-14-12(7-11)9-21-23-14/h1-2,7-10,13,22H,3-6H2,(H,21,23)	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 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
					More data for this Ligand-Target Pair