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Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'horenstein' and Initial = 'na'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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1n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]-MLA binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50170270
PNG
(CHEMBL182530 | S(-)nicotine-B)
Show SMILES CN1CCC[C@H]1c1ccc[n+](BC#N)c1
Show InChI InChI=1S/C11H15BN3/c1-14-6-3-5-11(14)10-4-2-7-15(8-10)12-9-13/h2,4,7-8,11-12H,3,5-6H2,1H3/q+1/t11-/m0/s1
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41n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Nicotine binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50099562
PNG
((3aS,9bR)-1-Methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrr...)
Show SMILES CN1CC[C@@H]2CCc3ccncc3[C@H]12
Show InChI InChI=1S/C12H16N2/c1-14-7-5-10-3-2-9-4-6-13-8-11(9)12(10)14/h4,6,8,10,12H,2-3,5,7H2,1H3/t10-,12+/m0/s1
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400n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Nicotine binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50099562
PNG
((3aS,9bR)-1-Methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrr...)
Show SMILES CN1CC[C@@H]2CCc3ccncc3[C@H]12
Show InChI InChI=1S/C12H16N2/c1-14-7-5-10-3-2-9-4-6-13-8-11(9)12(10)14/h4,6,8,10,12H,2-3,5,7H2,1H3/t10-,12+/m0/s1
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590n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]-MLA binding to alpha7 nicotinic acetylcholine receptor of rat brain membrane


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50170269
PNG
((2R,6S)-12-(cyanoboranyl)-3-methyl-3,12-diazatricy...)
Show SMILES CN1CC[C@@H]2CCc3cc[n+](BC#N)cc3[C@H]12
Show InChI InChI=1S/C13H17BN3/c1-16-6-4-11-3-2-10-5-7-17(14-9-15)8-12(10)13(11)16/h5,7-8,11,13-14H,2-4,6H2,1H3/q+1/t11-,13+/m0/s1
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600n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Nicotine binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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770n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]-MLA binding to alpha7 nicotinic acetylcholine receptor of rat brain membrane


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50170269
PNG
((2R,6S)-12-(cyanoboranyl)-3-methyl-3,12-diazatricy...)
Show SMILES CN1CC[C@@H]2CCc3cc[n+](BC#N)cc3[C@H]12
Show InChI InChI=1S/C13H17BN3/c1-16-6-4-11-3-2-10-5-7-17(14-9-15)8-12(10)13(11)16/h5,7-8,11,13-14H,2-4,6H2,1H3/q+1/t11-,13+/m0/s1
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2.40E+3n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]-MLA binding to rat alpha7 nicotinic acetylcholine receptor


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50099564
PNG
((3aR,9bS)-1-Methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrr...)
Show SMILES CN1CC[C@H]2CCc3ncccc3[C@@H]12
Show InChI InChI=1S/C12H16N2/c1-14-8-6-9-4-5-11-10(12(9)14)3-2-7-13-11/h2-3,7,9,12H,4-6,8H2,1H3/t9-,12+/m1/s1
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1.22E+4n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Nicotine binding to alpha4-beta2 nicotinic acetylcholine receptor of rat brain membrane


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50170270
PNG
(CHEMBL182530 | S(-)nicotine-B)
Show SMILES CN1CCC[C@H]1c1ccc[n+](BC#N)c1
Show InChI InChI=1S/C11H15BN3/c1-14-6-3-5-11(14)10-4-2-7-15(8-10)12-9-13/h2,4,7-8,11-12H,3,5-6H2,1H3/q+1/t11-/m0/s1
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1.52E+4n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]-MLA binding to alpha7 nicotinic acetylcholine receptor of rat brain membrane


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50170271
PNG
((2S,6R)-10-(cyanoboranyl)-3-methyl-3,10-diazatricy...)
Show SMILES CN1CC[C@H]2CCc3c(ccc[n+]3BC#N)[C@@H]12
Show InChI InChI=1S/C13H17BN3/c1-16-8-6-10-4-5-12-11(13(10)16)3-2-7-17(12)14-9-15/h2-3,7,10,13-14H,4-6,8H2,1H3/q+1/t10-,13+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]-MLA binding to rat alpha7 nicotinic acetylcholine receptor


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50170271
PNG
((2S,6R)-10-(cyanoboranyl)-3-methyl-3,10-diazatricy...)
Show SMILES CN1CC[C@H]2CCc3c(ccc[n+]3BC#N)[C@@H]12
Show InChI InChI=1S/C13H17BN3/c1-16-8-6-10-4-5-12-11(13(10)16)3-2-7-17(12)14-9-15/h2-3,7,10,13-14H,4-6,8H2,1H3/q+1/t10-,13+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Nicotine binding to rat alpha4-beta2 nicotinic acetylcholine receptor


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50099564
PNG
((3aR,9bS)-1-Methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrr...)
Show SMILES CN1CC[C@H]2CCc3ncccc3[C@@H]12
Show InChI InChI=1S/C12H16N2/c1-14-8-6-9-4-5-11-10(12(9)14)3-2-7-13-11/h2-3,7,9,12H,4-6,8H2,1H3/t9-,12+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of [3H]-MLA binding to alpha7 nicotinic acetylcholine receptor of rat brain membrane


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50241437
PNG
(CHEMBL4082927)
Show SMILES CCN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C12H18N2/c1-2-13-8-10-14(11-9-13)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
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n/an/a 1.15E+3n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response admini...


J Med Chem 60: 7928-7934 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00875
BindingDB Entry DOI: 10.7270/Q20C4XX6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50436919
PNG
(CHEMBL2402006)
Show SMILES C1CCC(=NC1)c1cncc(c1)-c1ccccc1 |c:3|
Show InChI InChI=1S/C16H16N2/c1-2-6-13(7-3-1)14-10-15(12-17-11-14)16-8-4-5-9-18-16/h1-3,6-7,10-12H,4-5,8-9H2
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n/an/a 4.10E+4n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Silent agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as induction of PNU-120596-stimulated peak current


Bioorg Med Chem Lett 23: 4145-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.039
BindingDB Entry DOI: 10.7270/Q22V2HJ0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50241432
PNG
(CHEMBL4061049)
Show SMILES [O-]S(=O)(=O)C(F)(F)F.CC[S+]1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C12H18NS/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3/q+1
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n/an/a 5.10E+4n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response a...


J Med Chem 60: 7928-7934 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00875
BindingDB Entry DOI: 10.7270/Q20C4XX6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50241434
PNG
(CHEMBL3747954)
Show SMILES CC[N+]1(CC)CCN(CC1)c1ccccc1
Show InChI InChI=1S/C14H23N2/c1-3-16(4-2)12-10-15(11-13-16)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3/q+1
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n/an/a 5.50E+4n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response admini...


J Med Chem 60: 7928-7934 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00875
BindingDB Entry DOI: 10.7270/Q20C4XX6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50241432
PNG
(CHEMBL4061049)
Show SMILES [O-]S(=O)(=O)C(F)(F)F.CC[S+]1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C12H18NS/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3/q+1
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n/an/a 7.30E+4n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response admini...


J Med Chem 60: 7928-7934 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00875
BindingDB Entry DOI: 10.7270/Q20C4XX6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50503425
PNG
(CHEMBL4448268)
Show SMILES OC(=O)\C=C\C(O)=O.C(C1CN2CCC1CC2)c1nc(no1)-c1ccco1 |THB:8:9:12.13:16.15,(54.83,-11.77,;53.52,-11,;53.52,-9.48,;52.19,-11.77,;50.87,-11,;49.56,-11.77,;48.23,-11,;49.56,-13.29,;56.08,-5.9,;54.67,-6.52,;54.13,-8.1,;52.67,-7.39,;51.32,-7.93,;51.92,-6.51,;53.41,-5.96,;53.47,-4.44,;52.73,-5.54,;57.33,-6.82,;58.81,-6.35,;59.71,-7.61,;58.79,-8.85,;57.32,-8.36,;61.25,-7.62,;62.15,-6.38,;63.62,-6.86,;63.61,-8.4,;62.14,-8.87,)|
Show InChI InChI=1S/C14H17N3O2.C4H4O4/c1-2-12(18-7-1)14-15-13(19-16-14)8-11-9-17-5-3-10(11)4-6-17;5-3(6)1-2-4(7)8/h1-2,7,10-11H,3-6,8-9H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/an/an/a<3.00E+4n/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes at -60 mV holding potential treated for 12 secs followed by compou...


Eur J Med Chem 160: 207-228 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.015
BindingDB Entry DOI: 10.7270/Q28K7DB2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50503427
PNG
(CHEMBL4473595)
Show SMILES OC(=O)\C=C\C(O)=O.C(C1CN2CCC1CC2)c1nc(no1)-c1ccncc1 |THB:8:9:12.13:16.15,(35.09,-47.5,;33.77,-46.74,;33.77,-45.21,;32.44,-47.5,;31.11,-46.74,;29.79,-47.5,;28.47,-46.74,;29.79,-49.03,;35.34,-41.73,;33.92,-42.35,;33.39,-43.93,;31.93,-43.22,;30.57,-43.76,;31.18,-42.35,;32.67,-41.79,;32.73,-40.27,;31.99,-41.38,;36.58,-42.65,;38.06,-42.18,;38.96,-43.44,;38.04,-44.68,;36.57,-44.19,;40.5,-43.45,;41.26,-44.8,;42.8,-44.81,;43.59,-43.47,;42.82,-42.12,;41.27,-42.12,)|
Show InChI InChI=1S/C15H18N4O.C4H4O4/c1-5-16-6-2-12(1)15-17-14(20-18-15)9-13-10-19-7-3-11(13)4-8-19;5-3(6)1-2-4(7)8/h1-2,5-6,11,13H,3-4,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/an/an/a 3.00E+4n/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes measured at peak to net charge ratio at -60 mV holding potential treated f...


Eur J Med Chem 160: 207-228 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.015
BindingDB Entry DOI: 10.7270/Q28K7DB2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50503428
PNG
(CHEMBL4437122)
Show SMILES OC(=O)\C=C\C(O)=O.C(C1CN2CCC1CC2)c1nc(no1)-c1ccccc1 |THB:8:9:12.13:16.15,(55.05,-29.92,;53.73,-29.16,;53.73,-27.63,;52.41,-29.92,;51.08,-29.16,;49.76,-29.92,;48.44,-29.16,;49.76,-31.45,;56.18,-24.03,;54.76,-24.65,;54.23,-26.22,;52.77,-25.51,;51.42,-26.05,;52.02,-24.64,;53.51,-24.08,;53.57,-22.57,;52.83,-23.67,;57.42,-24.94,;58.89,-24.48,;59.79,-25.73,;58.87,-26.97,;57.41,-26.49,;61.33,-25.74,;62.09,-27.09,;63.63,-27.1,;64.41,-25.77,;63.64,-24.42,;62.1,-24.41,)|
Show InChI InChI=1S/C16H19N3O.C4H4O4/c1-2-4-13(5-3-1)16-17-15(20-18-16)10-14-11-19-8-6-12(14)7-9-19;5-3(6)1-2-4(7)8/h1-5,12,14H,6-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/an/an/a<3.00E+4n/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes at -60 mV holding potential treated for 12 secs followed by compou...


Eur J Med Chem 160: 207-228 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.015
BindingDB Entry DOI: 10.7270/Q28K7DB2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50503429
PNG
(CHEMBL4457159)
Show SMILES OC(=O)\C=C\C(O)=O.COc1ccc(cc1)-c1noc(CC2CN3CCC2CC3)n1 |THB:20:21:24.25:28.27,(34.24,-29.06,;32.92,-28.29,;32.92,-26.76,;31.6,-29.06,;30.27,-28.29,;28.95,-29.06,;27.62,-28.29,;28.95,-30.58,;44.8,-26.3,;44.04,-24.96,;42.49,-24.95,;41.71,-26.28,;40.17,-26.27,;39.41,-24.93,;40.18,-23.6,;41.72,-23.6,;37.87,-24.92,;36.95,-26.16,;35.49,-25.67,;35.5,-24.13,;34.26,-23.21,;32.84,-23.83,;32.31,-25.41,;30.85,-24.69,;29.5,-25.24,;30.1,-23.82,;31.59,-23.27,;31.65,-21.75,;30.91,-22.86,;36.97,-23.66,)|
Show InChI InChI=1S/C17H21N3O2.C4H4O4/c1-21-15-4-2-13(3-5-15)17-18-16(22-19-17)10-14-11-20-8-6-12(14)7-9-20;5-3(6)1-2-4(7)8/h2-5,12,14H,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/an/an/a<3.00E+4n/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes at -60 mV holding potential treated for 12 secs followed by compou...


Eur J Med Chem 160: 207-228 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.015
BindingDB Entry DOI: 10.7270/Q28K7DB2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50565550
PNG
(CHEMBL4777431)
Show SMILES O=C(N1CCN2CCC1CC2)c1ccco1 |TLB:1:2:7.6:9.10,(12.67,-12.64,;12.99,-14.15,;11.85,-15.18,;12.47,-16.85,;10.72,-16.91,;9.42,-16.21,;9.41,-14.47,;10,-13.14,;10.08,-14.65,;8.47,-15.29,;7.83,-16.92,;14.45,-14.62,;14.93,-16.08,;16.47,-16.08,;16.94,-14.62,;15.7,-13.71,)|
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n/an/an/an/a 764n/an/an/an/a


TBA

Assay Description
Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes at -60 mV holding potential by two electrode voltage-clamp assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112669
BindingDB Entry DOI: 10.7270/Q2TB1BNJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50503426
PNG
(CHEMBL4579933)
Show SMILES OC(=O)\C=C\C(O)=O.C(C1CN2CCC1CC2)c1nc(no1)-c1cccs1 |THB:8:9:12.13:16.15,(56.33,-20.95,;55.01,-20.19,;55.01,-18.67,;53.69,-20.95,;52.36,-20.19,;51.05,-20.95,;49.72,-20.19,;51.05,-22.48,;56.73,-15.27,;55.31,-15.89,;54.78,-17.46,;53.32,-16.75,;51.96,-17.3,;52.57,-15.88,;54.06,-15.32,;54.12,-13.8,;53.38,-14.91,;57.98,-16.19,;59.46,-15.72,;60.36,-16.97,;59.44,-18.22,;57.97,-17.73,;61.9,-16.98,;62.81,-15.74,;64.27,-16.23,;64.26,-17.77,;62.79,-18.24,)|
Show InChI InChI=1S/C14H17N3OS.C4H4O4/c1-2-12(19-7-1)14-15-13(18-16-14)8-11-9-17-5-3-10(11)4-6-17;5-3(6)1-2-4(7)8/h1-2,7,10-11H,3-6,8-9H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/an/an/a<3.00E+4n/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes at -60 mV holding potential treated for 12 secs followed by compou...


Eur J Med Chem 160: 207-228 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.015
BindingDB Entry DOI: 10.7270/Q28K7DB2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50503425
PNG
(CHEMBL4448268)
Show SMILES OC(=O)\C=C\C(O)=O.C(C1CN2CCC1CC2)c1nc(no1)-c1ccco1 |THB:8:9:12.13:16.15,(54.83,-11.77,;53.52,-11,;53.52,-9.48,;52.19,-11.77,;50.87,-11,;49.56,-11.77,;48.23,-11,;49.56,-13.29,;56.08,-5.9,;54.67,-6.52,;54.13,-8.1,;52.67,-7.39,;51.32,-7.93,;51.92,-6.51,;53.41,-5.96,;53.47,-4.44,;52.73,-5.54,;57.33,-6.82,;58.81,-6.35,;59.71,-7.61,;58.79,-8.85,;57.32,-8.36,;61.25,-7.62,;62.15,-6.38,;63.62,-6.86,;63.61,-8.4,;62.14,-8.87,)|
Show InChI InChI=1S/C14H17N3O2.C4H4O4/c1-2-12(18-7-1)14-15-13(19-16-14)8-11-9-17-5-3-10(11)4-6-17;5-3(6)1-2-4(7)8/h1-2,7,10-11H,3-6,8-9H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
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n/an/an/an/a<3.00E+4n/an/an/an/a



University of Milan

Curated by ChEMBL


Assay Description
Agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes measured at peak to net charge ratio at -60 mV holding potential treated f...


Eur J Med Chem 160: 207-228 (2018)


Article DOI: 10.1016/j.ejmech.2018.10.015
BindingDB Entry DOI: 10.7270/Q28K7DB2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50241434
PNG
(CHEMBL3747954)
Show SMILES CC[N+]1(CC)CCN(CC1)c1ccccc1
Show InChI InChI=1S/C14H23N2/c1-3-16(4-2)12-10-15(11-13-16)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3/q+1
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n/an/an/an/a 2.21E+5n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as induction of maximum current response administered for...


J Med Chem 60: 7928-7934 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00875
BindingDB Entry DOI: 10.7270/Q20C4XX6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50241432
PNG
(CHEMBL4061049)
Show SMILES [O-]S(=O)(=O)C(F)(F)F.CC[S+]1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C12H18NS/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3/q+1
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n/an/an/an/a 4.00E+4n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as induction of maximum current response administered for...


J Med Chem 60: 7928-7934 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00875
BindingDB Entry DOI: 10.7270/Q20C4XX6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50204416
PNG
(3-[1-(4-methoxy-phenyl)-meth-(E)-ylidene]-1-azonia...)
Show SMILES COc1ccc(\C=C2\C[NH+]3CCC2CC3)cc1 |(3.13,5.23,;1.8,4.46,;1.8,2.92,;.47,2.15,;.47,.6,;1.8,-.17,;1.8,-1.71,;3.14,-2.48,;3.14,-4.01,;4.46,-4.78,;5.8,-4.02,;5.81,-2.48,;4.47,-1.7,;5.23,-3.03,;3.9,-3.79,;3.14,.6,;3.14,2.15,)|
Show InChI InChI=1S/C15H19NO/c1-17-15-4-2-12(3-5-15)10-14-11-16-8-6-13(14)7-9-16/h2-5,10,13H,6-9,11H2,1H3/p+1/b14-10-
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n/an/an/an/a 1.30E+3n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at nAChR alpha-7 expressed in Xenopus oocytes


Bioorg Med Chem Lett 17: 1520-2 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.003
BindingDB Entry DOI: 10.7270/Q2542PDZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50204415
PNG
(1-methyl-1-azonia-bicyclo[2.2.2]octane | CHEMBL120...)
Show SMILES C[N+]12CCC(CC1)CC2
Show InChI InChI=1S/C8H16N/c1-9-5-2-8(3-6-9)4-7-9/h8H,2-7H2,1H3/q+1
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n/an/an/an/a 4.00E+4n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at nAChR alpha-7 expressed in Xenopus oocytes


Bioorg Med Chem Lett 17: 1520-2 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.003
BindingDB Entry DOI: 10.7270/Q2542PDZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50204414
PNG
(3-[1-phenyl-meth-(E)-ylidene]-1-azonia-bicyclo[2.2...)
Show SMILES C1C[NH+]2CCC1\C(C2)=C/c1ccccc1 |(-3.05,-.62,;-3.06,-2.16,;-4.39,-2.93,;-4.96,-1.93,;-3.62,-1.17,;-4.39,.16,;-5.72,-.62,;-5.72,-2.16,;-7.06,.15,;-7.05,1.69,;-8.39,2.46,;-8.39,4.01,;-7.06,4.78,;-5.72,4.01,;-5.72,2.46,)|
Show InChI InChI=1S/C14H17N/c1-2-4-12(5-3-1)10-14-11-15-8-6-13(14)7-9-15/h1-5,10,13H,6-9,11H2/p+1/b14-10-
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n/an/an/an/a 1.50E+3n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Agonist activity at nAChR alpha-7 expressed in Xenopus oocytes


Bioorg Med Chem Lett 17: 1520-2 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.003
BindingDB Entry DOI: 10.7270/Q2542PDZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50565551
PNG
(CHEMBL4785409)
Show SMILES C[N+]12CCC(CC1)N(CC2)C(=O)c1ccc(o1)-c1cccc(c1)C(F)(F)F |TLB:10:7:3.2:5.6,(8.65,-17.54,;9.42,-16.21,;9.41,-14.47,;10,-13.14,;10.08,-14.65,;8.47,-15.29,;7.83,-16.92,;11.85,-15.18,;12.47,-16.85,;10.72,-16.91,;12.99,-14.15,;12.67,-12.64,;14.45,-14.62,;14.93,-16.08,;16.47,-16.08,;16.94,-14.62,;15.7,-13.71,;18.4,-14.14,;19.55,-15.18,;21.01,-14.71,;21.33,-13.2,;20.18,-12.17,;18.72,-12.64,;20.5,-10.66,;21.96,-10.18,;19.35,-9.63,;20.89,-9.16,)|
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n/an/an/an/a 322n/an/an/an/a


TBA

Assay Description
Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes at -60 mV holding potential by two electrode voltage-clamp assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112669
BindingDB Entry DOI: 10.7270/Q2TB1BNJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50170269
PNG
((2R,6S)-12-(cyanoboranyl)-3-methyl-3,12-diazatricy...)
Show SMILES CN1CC[C@@H]2CCc3cc[n+](BC#N)cc3[C@H]12
Show InChI InChI=1S/C13H17BN3/c1-16-6-4-11-3-2-10-5-7-17(14-9-15)8-12(10)13(11)16/h5,7-8,11,13-14H,2-4,6H2,1H3/q+1/t11-,13+/m0/s1
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n/an/an/an/a 2.00E+4n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Effective concentration against rat alpha7 nicotinic acetylcholine receptor


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Effective concentration against rat alpha4-beta2 nicotinic acetylcholinereceptor


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-3/beta-4


(Rattus norvegicus (Rat))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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n/an/an/an/a 8.60E+4n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Effective concentration against rat alpha3-beta4 nicotinic acetylcholine receptor


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50170270
PNG
(CHEMBL182530 | S(-)nicotine-B)
Show SMILES CN1CCC[C@H]1c1ccc[n+](BC#N)c1
Show InChI InChI=1S/C11H15BN3/c1-14-6-3-5-11(14)10-4-2-7-15(8-10)12-9-13/h2,4,7-8,11-12H,3,5-6H2,1H3/q+1/t11-/m0/s1
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n/an/an/an/a 2.10E+4n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Effective concentration against rat alpha7 nicotinic acetylcholine receptor


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50170270
PNG
(CHEMBL182530 | S(-)nicotine-B)
Show SMILES CN1CCC[C@H]1c1ccc[n+](BC#N)c1
Show InChI InChI=1S/C11H15BN3/c1-14-6-3-5-11(14)10-4-2-7-15(8-10)12-9-13/h2,4,7-8,11-12H,3,5-6H2,1H3/q+1/t11-/m0/s1
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n/an/an/an/a 1.50E+5n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Effective concentration against rat alpha4-beta2 nicotinic acetylcholinereceptor


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50099562
PNG
((3aS,9bR)-1-Methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrr...)
Show SMILES CN1CC[C@@H]2CCc3ccncc3[C@H]12
Show InChI InChI=1S/C12H16N2/c1-14-7-5-10-3-2-9-4-6-13-8-11(9)12(10)14/h4,6,8,10,12H,2-3,5,7H2,1H3/t10-,12+/m0/s1
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n/an/an/an/a 4.40E+4n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Effective concentration against rat alpha7 nicotinic acetylcholine receptor


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4


(Rattus norvegicus (Rat))
BDBM50170270
PNG
(CHEMBL182530 | S(-)nicotine-B)
Show SMILES CN1CCC[C@H]1c1ccc[n+](BC#N)c1
Show InChI InChI=1S/C11H15BN3/c1-14-6-3-5-11(14)10-4-2-7-15(8-10)12-9-13/h2,4,7-8,11-12H,3,5-6H2,1H3/q+1/t11-/m0/s1
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n/an/an/an/a 2.80E+4n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Effective concentration against rat alpha3-beta4 nicotinic acetylcholine receptor


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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n/an/an/an/a 1.30E+4n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Effective concentration against rat alpha7 nicotinic acetylcholine receptor


Bioorg Med Chem Lett 15: 3874-80 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.118
BindingDB Entry DOI: 10.7270/Q2ZK5G6J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)