BDBM50232609 CHEMBL4098776

SMILES: C1N=C(Nc2nccc(n2)-c2ccccc2)O[C@]11CN2CCC1CC2

InChI Key: InChIKey=WFICFPATVCYBBX-IBGZPJMESA-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 = 50232609   

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 Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50232609 (CHEMBL4098776) Show SMILES C1N=C(Nc2nccc(n2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,TLB:16:17:21.20:23.24,THB:0:17:21.20:23.24,(38.44,-28.23,;39.58,-27.21,;38.96,-25.8,;39.73,-24.47,;41.27,-24.47,;42.04,-25.8,;43.58,-25.8,;44.34,-24.47,;43.57,-23.13,;42.04,-23.13,;44.34,-21.8,;45.89,-21.8,;46.66,-20.47,;45.88,-19.13,;44.33,-19.13,;43.57,-20.47,;37.43,-25.96,;37.11,-27.46,;37.09,-28.88,;34.93,-28.34,;34.94,-26.54,;35.51,-25.27,;35.58,-26.79,;34.18,-27.55,;33.86,-29.1,)| Show InChI InChI=1S/C19H21N5O/c1-2-4-14(5-3-1)16-6-9-20-17(22-16)23-18-21-12-19(25-18)13-24-10-7-15(19)8-11-24/h1-6,9,15H,7-8,10-13H2,(H,20,21,22,23)/t19-/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
Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (Homo sapiens (Human))	BDBM50232609 (CHEMBL4098776) Show SMILES C1N=C(Nc2nccc(n2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,TLB:16:17:21.20:23.24,THB:0:17:21.20:23.24,(38.44,-28.23,;39.58,-27.21,;38.96,-25.8,;39.73,-24.47,;41.27,-24.47,;42.04,-25.8,;43.58,-25.8,;44.34,-24.47,;43.57,-23.13,;42.04,-23.13,;44.34,-21.8,;45.89,-21.8,;46.66,-20.47,;45.88,-19.13,;44.33,-19.13,;43.57,-20.47,;37.43,-25.96,;37.11,-27.46,;37.09,-28.88,;34.93,-28.34,;34.94,-26.54,;35.51,-25.27,;35.58,-26.79,;34.18,-27.55,;33.86,-29.1,)| Show InChI InChI=1S/C19H21N5O/c1-2-4-14(5-3-1)16-6-9-20-17(22-16)23-18-21-12-19(25-18)13-24-10-7-15(19)8-11-24/h1-6,9,15H,7-8,10-13H2,(H,20,21,22,23)/t19-/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
5-hydroxytryptamine receptor 3A (Homo sapiens (Human))	BDBM50232609 (CHEMBL4098776) Show SMILES C1N=C(Nc2nccc(n2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,TLB:16:17:21.20:23.24,THB:0:17:21.20:23.24,(38.44,-28.23,;39.58,-27.21,;38.96,-25.8,;39.73,-24.47,;41.27,-24.47,;42.04,-25.8,;43.58,-25.8,;44.34,-24.47,;43.57,-23.13,;42.04,-23.13,;44.34,-21.8,;45.89,-21.8,;46.66,-20.47,;45.88,-19.13,;44.33,-19.13,;43.57,-20.47,;37.43,-25.96,;37.11,-27.46,;37.09,-28.88,;34.93,-28.34,;34.94,-26.54,;35.51,-25.27,;35.58,-26.79,;34.18,-27.55,;33.86,-29.1,)| Show InChI InChI=1S/C19H21N5O/c1-2-4-14(5-3-1)16-6-9-20-17(22-16)23-18-21-12-19(25-18)13-24-10-7-15(19)8-11-24/h1-6,9,15H,7-8,10-13H2,(H,20,21,22,23)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.80	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 (Rattus norvegicus (Rat))	BDBM50232609 (CHEMBL4098776) Show SMILES C1N=C(Nc2nccc(n2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,TLB:16:17:21.20:23.24,THB:0:17:21.20:23.24,(38.44,-28.23,;39.58,-27.21,;38.96,-25.8,;39.73,-24.47,;41.27,-24.47,;42.04,-25.8,;43.58,-25.8,;44.34,-24.47,;43.57,-23.13,;42.04,-23.13,;44.34,-21.8,;45.89,-21.8,;46.66,-20.47,;45.88,-19.13,;44.33,-19.13,;43.57,-20.47,;37.43,-25.96,;37.11,-27.46,;37.09,-28.88,;34.93,-28.34,;34.94,-26.54,;35.51,-25.27,;35.58,-26.79,;34.18,-27.55,;33.86,-29.1,)| Show InChI InChI=1S/C19H21N5O/c1-2-4-14(5-3-1)16-6-9-20-17(22-16)23-18-21-12-19(25-18)13-24-10-7-15(19)8-11-24/h1-6,9,15H,7-8,10-13H2,(H,20,21,22,23)/t19-/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	7.90	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
Neuronal acetylcholine receptor; alpha3/beta4 (Homo sapiens (Human))	BDBM50232609 (CHEMBL4098776) Show SMILES C1N=C(Nc2nccc(n2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,TLB:16:17:21.20:23.24,THB:0:17:21.20:23.24,(38.44,-28.23,;39.58,-27.21,;38.96,-25.8,;39.73,-24.47,;41.27,-24.47,;42.04,-25.8,;43.58,-25.8,;44.34,-24.47,;43.57,-23.13,;42.04,-23.13,;44.34,-21.8,;45.89,-21.8,;46.66,-20.47,;45.88,-19.13,;44.33,-19.13,;43.57,-20.47,;37.43,-25.96,;37.11,-27.46,;37.09,-28.88,;34.93,-28.34,;34.94,-26.54,;35.51,-25.27,;35.58,-26.79,;34.18,-27.55,;33.86,-29.1,)| Show InChI InChI=1S/C19H21N5O/c1-2-4-14(5-3-1)16-6-9-20-17(22-16)23-18-21-12-19(25-18)13-24-10-7-15(19)8-11-24/h1-6,9,15H,7-8,10-13H2,(H,20,21,22,23)/t19-/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