BDBM50526267 CHEMBL4444939

SMILES: N[C@H]1CC[C@@H](CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1

InChI Key: InChIKey=ZNJUABQCCXFFKD-HDJSIYSDSA-N

Data: 4 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 4 hits for monomerid = 50526267   

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))	BDBM50526267 (CHEMBL4444939) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:4.7,wD:1.0,(81.96,-32.54,;80.63,-31.77,;80.63,-30.22,;79.3,-29.44,;77.97,-30.23,;77.96,-31.76,;79.29,-32.53,;76.64,-29.46,;76.63,-27.91,;75.3,-27.15,;75.3,-25.61,;73.97,-24.84,;76.63,-24.83,;77.97,-25.61,;79.42,-25.13,;80.33,-26.36,;79.44,-27.61,;77.97,-27.14,;80.14,-23.77,;81.68,-23.72,;82.41,-22.36,;81.59,-21.06,;82.01,-19.57,;80.73,-18.7,;79.51,-19.66,;80.04,-21.11,;79.32,-22.47,)| Show InChI InChI=1S/C19H20ClN7/c20-18-8-16(24-14-4-2-13(21)3-5-14)19-22-10-17(27(19)26-18)11-1-6-15-12(7-11)9-23-25-15/h1,6-10,13-14,24H,2-5,21H2,(H,23,25)/t13-,14-	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	72	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))	BDBM50526267 (CHEMBL4444939) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:4.7,wD:1.0,(81.96,-32.54,;80.63,-31.77,;80.63,-30.22,;79.3,-29.44,;77.97,-30.23,;77.96,-31.76,;79.29,-32.53,;76.64,-29.46,;76.63,-27.91,;75.3,-27.15,;75.3,-25.61,;73.97,-24.84,;76.63,-24.83,;77.97,-25.61,;79.42,-25.13,;80.33,-26.36,;79.44,-27.61,;77.97,-27.14,;80.14,-23.77,;81.68,-23.72,;82.41,-22.36,;81.59,-21.06,;82.01,-19.57,;80.73,-18.7,;79.51,-19.66,;80.04,-21.11,;79.32,-22.47,)| Show InChI InChI=1S/C19H20ClN7/c20-18-8-16(24-14-4-2-13(21)3-5-14)19-22-10-17(27(19)26-18)11-1-6-15-12(7-11)9-23-25-15/h1,6-10,13-14,24H,2-5,21H2,(H,23,25)/t13-,14-	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	320	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))	BDBM50526267 (CHEMBL4444939) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:4.7,wD:1.0,(81.96,-32.54,;80.63,-31.77,;80.63,-30.22,;79.3,-29.44,;77.97,-30.23,;77.96,-31.76,;79.29,-32.53,;76.64,-29.46,;76.63,-27.91,;75.3,-27.15,;75.3,-25.61,;73.97,-24.84,;76.63,-24.83,;77.97,-25.61,;79.42,-25.13,;80.33,-26.36,;79.44,-27.61,;77.97,-27.14,;80.14,-23.77,;81.68,-23.72,;82.41,-22.36,;81.59,-21.06,;82.01,-19.57,;80.73,-18.7,;79.51,-19.66,;80.04,-21.11,;79.32,-22.47,)| Show InChI InChI=1S/C19H20ClN7/c20-18-8-16(24-14-4-2-13(21)3-5-14)19-22-10-17(27(19)26-18)11-1-6-15-12(7-11)9-23-25-15/h1,6-10,13-14,24H,2-5,21H2,(H,23,25)/t13-,14-	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Leicester Curated by ChEMBL					Assay Description Inhibition of tunicamycin-induced IRE1alpha (unknown origin) expressed in HEK293 cells assessed as reduction in IRE1alpha-dependent splicing of XBP1u...				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))	BDBM50526267 (CHEMBL4444939) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:4.7,wD:1.0,(81.96,-32.54,;80.63,-31.77,;80.63,-30.22,;79.3,-29.44,;77.97,-30.23,;77.96,-31.76,;79.29,-32.53,;76.64,-29.46,;76.63,-27.91,;75.3,-27.15,;75.3,-25.61,;73.97,-24.84,;76.63,-24.83,;77.97,-25.61,;79.42,-25.13,;80.33,-26.36,;79.44,-27.61,;77.97,-27.14,;80.14,-23.77,;81.68,-23.72,;82.41,-22.36,;81.59,-21.06,;82.01,-19.57,;80.73,-18.7,;79.51,-19.66,;80.04,-21.11,;79.32,-22.47,)| Show InChI InChI=1S/C19H20ClN7/c20-18-8-16(24-14-4-2-13(21)3-5-14)19-22-10-17(27(19)26-18)11-1-6-15-12(7-11)9-23-25-15/h1,6-10,13-14,24H,2-5,21H2,(H,23,25)/t13-,14-	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