BDBM50526269 CHEMBL4516160

SMILES: CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2cc(F)c3[nH]c(Nc4ccccc4)nc3c2)CC1

InChI Key: InChIKey=KCNZTRADVNKNEF-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 = 50526269   

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))	BDBM50526269 (CHEMBL4516160) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2cc(F)c3[nH]c(Nc4ccccc4)nc3c2)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-21-13-23(27)34-36-22(15-30-25(21)36)17-11-19(28)24-20(12-17)32-26(33-24)31-18-5-3-2-4-6-18/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	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))	BDBM50526269 (CHEMBL4516160) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2cc(F)c3[nH]c(Nc4ccccc4)nc3c2)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-21-13-23(27)34-36-22(15-30-25(21)36)17-11-19(28)24-20(12-17)32-26(33-24)31-18-5-3-2-4-6-18/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	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))	BDBM50526269 (CHEMBL4516160) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2cc(F)c3[nH]c(Nc4ccccc4)nc3c2)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-21-13-23(27)34-36-22(15-30-25(21)36)17-11-19(28)24-20(12-17)32-26(33-24)31-18-5-3-2-4-6-18/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	330	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