BDBM50232593 CHEMBL4087500

SMILES: C1N=C(Nc2cnccn2)OC11CN2CCC1CC2

InChI Key: InChIKey=YKSCVNZMDCSLTN-UHFFFAOYSA-N

Data: 1 IC50  4 EC50

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 5 hits for monomerid = 50232593   

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
Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (Homo sapiens (Human))	BDBM50232593 (CHEMBL4087500) Show SMILES C1N=C(Nc2cnccn2)OC11CN2CCC1CC2 |t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(28.22,-17.23,;29.37,-16.2,;28.74,-14.79,;29.51,-13.46,;31.06,-13.46,;31.82,-12.12,;33.36,-12.12,;34.13,-13.46,;33.36,-14.8,;31.82,-14.79,;27.21,-14.95,;26.89,-16.46,;26.87,-17.87,;24.71,-17.34,;24.72,-15.53,;25.28,-14.26,;25.36,-15.78,;23.96,-16.54,;23.64,-18.1,)| Show InChI InChI=1S/C13H17N5O/c1-5-18-6-2-10(1)13(9-18)8-16-12(19-13)17-11-7-14-3-4-15-11/h3-4,7,10H,1-2,5-6,8-9H2,(H,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based ...				Bioorg Med Chem Lett 27: 1261-1266 (2017) BindingDB Entry DOI: 10.7270/Q2FJ2K1D
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50232593 (CHEMBL4087500) Show SMILES C1N=C(Nc2cnccn2)OC11CN2CCC1CC2 |t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(28.22,-17.23,;29.37,-16.2,;28.74,-14.79,;29.51,-13.46,;31.06,-13.46,;31.82,-12.12,;33.36,-12.12,;34.13,-13.46,;33.36,-14.8,;31.82,-14.79,;27.21,-14.95,;26.89,-16.46,;26.87,-17.87,;24.71,-17.34,;24.72,-15.53,;25.28,-14.26,;25.36,-15.78,;23.96,-16.54,;23.64,-18.1,)| Show InChI InChI=1S/C13H17N5O/c1-5-18-6-2-10(1)13(9-18)8-16-12(19-13)17-11-7-14-3-4-15-11/h3-4,7,10H,1-2,5-6,8-9H2,(H,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay				Bioorg Med Chem Lett 27: 1261-1266 (2017) BindingDB Entry DOI: 10.7270/Q2FJ2K1D
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50232593 (CHEMBL4087500) Show SMILES C1N=C(Nc2cnccn2)OC11CN2CCC1CC2 |t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(28.22,-17.23,;29.37,-16.2,;28.74,-14.79,;29.51,-13.46,;31.06,-13.46,;31.82,-12.12,;33.36,-12.12,;34.13,-13.46,;33.36,-14.8,;31.82,-14.79,;27.21,-14.95,;26.89,-16.46,;26.87,-17.87,;24.71,-17.34,;24.72,-15.53,;25.28,-14.26,;25.36,-15.78,;23.96,-16.54,;23.64,-18.1,)| Show InChI InChI=1S/C13H17N5O/c1-5-18-6-2-10(1)13(9-18)8-16-12(19-13)17-11-7-14-3-4-15-11/h3-4,7,10H,1-2,5-6,8-9H2,(H,15,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	630	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIP...				Bioorg Med Chem Lett 27: 1261-1266 (2017) BindingDB Entry DOI: 10.7270/Q2FJ2K1D
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50232593 (CHEMBL4087500) Show SMILES C1N=C(Nc2cnccn2)OC11CN2CCC1CC2 |t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(28.22,-17.23,;29.37,-16.2,;28.74,-14.79,;29.51,-13.46,;31.06,-13.46,;31.82,-12.12,;33.36,-12.12,;34.13,-13.46,;33.36,-14.8,;31.82,-14.79,;27.21,-14.95,;26.89,-16.46,;26.87,-17.87,;24.71,-17.34,;24.72,-15.53,;25.28,-14.26,;25.36,-15.78,;23.96,-16.54,;23.64,-18.1,)| Show InChI InChI=1S/C13H17N5O/c1-5-18-6-2-10(1)13(9-18)8-16-12(19-13)17-11-7-14-3-4-15-11/h3-4,7,10H,1-2,5-6,8-9H2,(H,15,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay				Bioorg Med Chem Lett 27: 1261-1266 (2017) BindingDB Entry DOI: 10.7270/Q2FJ2K1D
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor; alpha3/beta4 (Homo sapiens (Human))	BDBM50232593 (CHEMBL4087500) Show SMILES C1N=C(Nc2cnccn2)OC11CN2CCC1CC2 |t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(28.22,-17.23,;29.37,-16.2,;28.74,-14.79,;29.51,-13.46,;31.06,-13.46,;31.82,-12.12,;33.36,-12.12,;34.13,-13.46,;33.36,-14.8,;31.82,-14.79,;27.21,-14.95,;26.89,-16.46,;26.87,-17.87,;24.71,-17.34,;24.72,-15.53,;25.28,-14.26,;25.36,-15.78,;23.96,-16.54,;23.64,-18.1,)| Show InChI InChI=1S/C13H17N5O/c1-5-18-6-2-10(1)13(9-18)8-16-12(19-13)17-11-7-14-3-4-15-11/h3-4,7,10H,1-2,5-6,8-9H2,(H,15,16,17)	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay				Bioorg Med Chem Lett 27: 1261-1266 (2017) BindingDB Entry DOI: 10.7270/Q2FJ2K1D
					More data for this Ligand-Target Pair