BDBM50526280 CHEMBL4534769

SMILES: CN([C@H]1CC[C@@H](CC1)N1CCOCC1)c1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1

InChI Key: InChIKey=CVMCFGQRXHCVJX-WGSAOQKQSA-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 = 50526280   

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))	BDBM50526280 (CHEMBL4534769) Show SMILES CN([C@H]1CC[C@@H](CC1)N1CCOCC1)c1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:2.1,wD:5.8,(30.99,-48.43,;32.32,-47.65,;33.65,-48.42,;34.98,-47.64,;36.32,-48.42,;36.31,-49.96,;34.97,-50.73,;33.65,-49.96,;37.65,-50.74,;37.63,-52.28,;38.96,-53.05,;40.3,-52.29,;40.31,-50.75,;38.98,-49.97,;32.32,-46.11,;30.99,-45.35,;30.99,-43.81,;29.65,-43.04,;32.32,-43.03,;33.65,-43.81,;35.11,-43.33,;36.01,-44.56,;35.12,-45.81,;33.66,-45.34,;35.83,-41.97,;37.37,-41.92,;38.09,-40.56,;37.27,-39.26,;37.7,-37.77,;36.41,-36.9,;35.2,-37.86,;35.72,-39.31,;35.01,-40.67,)| Show InChI InChI=1S/C24H28ClN7O/c1-30(18-3-5-19(6-4-18)31-8-10-33-11-9-31)21-13-23(25)29-32-22(15-26-24(21)32)16-2-7-20-17(12-16)14-27-28-20/h2,7,12-15,18-19H,3-6,8-11H2,1H3,(H,27,28)/t18-,19-	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	122	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
Serine/threonine-protein kinase/endoribonuclease IRE1 Alpha (Homo sapiens (Human))	BDBM50526280 (CHEMBL4534769) Show SMILES CN([C@H]1CC[C@@H](CC1)N1CCOCC1)c1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:2.1,wD:5.8,(30.99,-48.43,;32.32,-47.65,;33.65,-48.42,;34.98,-47.64,;36.32,-48.42,;36.31,-49.96,;34.97,-50.73,;33.65,-49.96,;37.65,-50.74,;37.63,-52.28,;38.96,-53.05,;40.3,-52.29,;40.31,-50.75,;38.98,-49.97,;32.32,-46.11,;30.99,-45.35,;30.99,-43.81,;29.65,-43.04,;32.32,-43.03,;33.65,-43.81,;35.11,-43.33,;36.01,-44.56,;35.12,-45.81,;33.66,-45.34,;35.83,-41.97,;37.37,-41.92,;38.09,-40.56,;37.27,-39.26,;37.7,-37.77,;36.41,-36.9,;35.2,-37.86,;35.72,-39.31,;35.01,-40.67,)| Show InChI InChI=1S/C24H28ClN7O/c1-30(18-3-5-19(6-4-18)31-8-10-33-11-9-31)21-13-23(25)29-32-22(15-26-24(21)32)16-2-7-20-17(12-16)14-27-28-20/h2,7,12-15,18-19H,3-6,8-11H2,1H3,(H,27,28)/t18-,19-	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	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))	BDBM50526280 (CHEMBL4534769) Show SMILES CN([C@H]1CC[C@@H](CC1)N1CCOCC1)c1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:2.1,wD:5.8,(30.99,-48.43,;32.32,-47.65,;33.65,-48.42,;34.98,-47.64,;36.32,-48.42,;36.31,-49.96,;34.97,-50.73,;33.65,-49.96,;37.65,-50.74,;37.63,-52.28,;38.96,-53.05,;40.3,-52.29,;40.31,-50.75,;38.98,-49.97,;32.32,-46.11,;30.99,-45.35,;30.99,-43.81,;29.65,-43.04,;32.32,-43.03,;33.65,-43.81,;35.11,-43.33,;36.01,-44.56,;35.12,-45.81,;33.66,-45.34,;35.83,-41.97,;37.37,-41.92,;38.09,-40.56,;37.27,-39.26,;37.7,-37.77,;36.41,-36.9,;35.2,-37.86,;35.72,-39.31,;35.01,-40.67,)| Show InChI InChI=1S/C24H28ClN7O/c1-30(18-3-5-19(6-4-18)31-8-10-33-11-9-31)21-13-23(25)29-32-22(15-26-24(21)32)16-2-7-20-17(12-16)14-27-28-20/h2,7,12-15,18-19H,3-6,8-11H2,1H3,(H,27,28)/t18-,19-	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