BDBM50232595 CHEMBL4100355

SMILES: C1N=C(Nc2ncccn2)O[C@]11CN2CCC1CC2

InChI Key: InChIKey=RZOADIXHLRCHRK-ZDUSSCGKSA-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 = 50232595   

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
Neuronal acetylcholine receptor; alpha3/beta4 (Homo sapiens (Human))	BDBM50232595 (CHEMBL4100355) Show SMILES C1N=C(Nc2ncccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(52.08,-7.56,;53.22,-6.53,;52.6,-5.12,;53.37,-3.79,;54.91,-3.79,;55.68,-5.13,;57.22,-5.13,;57.98,-3.79,;57.21,-2.45,;55.68,-2.46,;51.07,-5.28,;50.75,-6.79,;50.73,-8.2,;48.57,-7.67,;48.58,-5.86,;49.15,-4.59,;49.22,-6.12,;47.82,-6.87,;47.5,-8.43,)| Show InChI InChI=1S/C13H17N5O/c1-4-14-11(15-5-1)17-12-16-8-13(19-12)9-18-6-2-10(13)3-7-18/h1,4-5,10H,2-3,6-9H2,(H,14,15,16,17)/t13-/m0/s1	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
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50232595 (CHEMBL4100355) Show SMILES C1N=C(Nc2ncccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(52.08,-7.56,;53.22,-6.53,;52.6,-5.12,;53.37,-3.79,;54.91,-3.79,;55.68,-5.13,;57.22,-5.13,;57.98,-3.79,;57.21,-2.45,;55.68,-2.46,;51.07,-5.28,;50.75,-6.79,;50.73,-8.2,;48.57,-7.67,;48.58,-5.86,;49.15,-4.59,;49.22,-6.12,;47.82,-6.87,;47.5,-8.43,)| Show InChI InChI=1S/C13H17N5O/c1-4-14-11(15-5-1)17-12-16-8-13(19-12)9-18-6-2-10(13)3-7-18/h1,4-5,10H,2-3,6-9H2,(H,14,15,16,17)/t13-/m0/s1	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))	BDBM50232595 (CHEMBL4100355) Show SMILES C1N=C(Nc2ncccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(52.08,-7.56,;53.22,-6.53,;52.6,-5.12,;53.37,-3.79,;54.91,-3.79,;55.68,-5.13,;57.22,-5.13,;57.98,-3.79,;57.21,-2.45,;55.68,-2.46,;51.07,-5.28,;50.75,-6.79,;50.73,-8.2,;48.57,-7.67,;48.58,-5.86,;49.15,-4.59,;49.22,-6.12,;47.82,-6.87,;47.5,-8.43,)| Show InChI InChI=1S/C13H17N5O/c1-4-14-11(15-5-1)17-12-16-8-13(19-12)9-18-6-2-10(13)3-7-18/h1,4-5,10H,2-3,6-9H2,(H,14,15,16,17)/t13-/m0/s1	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	130	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))	BDBM50232595 (CHEMBL4100355) Show SMILES C1N=C(Nc2ncccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(52.08,-7.56,;53.22,-6.53,;52.6,-5.12,;53.37,-3.79,;54.91,-3.79,;55.68,-5.13,;57.22,-5.13,;57.98,-3.79,;57.21,-2.45,;55.68,-2.46,;51.07,-5.28,;50.75,-6.79,;50.73,-8.2,;48.57,-7.67,;48.58,-5.86,;49.15,-4.59,;49.22,-6.12,;47.82,-6.87,;47.5,-8.43,)| Show InChI InChI=1S/C13H17N5O/c1-4-14-11(15-5-1)17-12-16-8-13(19-12)9-18-6-2-10(13)3-7-18/h1,4-5,10H,2-3,6-9H2,(H,14,15,16,17)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	27	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
Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (Homo sapiens (Human))	BDBM50232595 (CHEMBL4100355) Show SMILES C1N=C(Nc2ncccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,TLB:10:11:15.14:17.18,THB:0:11:15.14:17.18,(52.08,-7.56,;53.22,-6.53,;52.6,-5.12,;53.37,-3.79,;54.91,-3.79,;55.68,-5.13,;57.22,-5.13,;57.98,-3.79,;57.21,-2.45,;55.68,-2.46,;51.07,-5.28,;50.75,-6.79,;50.73,-8.2,;48.57,-7.67,;48.58,-5.86,;49.15,-4.59,;49.22,-6.12,;47.82,-6.87,;47.5,-8.43,)| Show InChI InChI=1S/C13H17N5O/c1-4-14-11(15-5-1)17-12-16-8-13(19-12)9-18-6-2-10(13)3-7-18/h1,4-5,10H,2-3,6-9H2,(H,14,15,16,17)/t13-/m0/s1	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