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Compile Data Set for Download or QSAR

Found 631 hits with Last Name = 'kellar' and Initial = 'kj'   
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 Alpha-3/Beta-2


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0250n/an/an/an/an/an/an/an/a



Georgetown University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in HEK293 cells using [3H]EB as radioligand


Bioorg Med Chem Lett 14: 1845-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.105
BindingDB Entry DOI: 10.7270/Q2TB17G2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0250n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]epibatidine


Bioorg Med Chem Lett 14: 1855-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.071
BindingDB Entry DOI: 10.7270/Q269753N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0250n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 98-107 (2004)


Article DOI: 10.1124/jpet.104.066787
BindingDB Entry DOI: 10.7270/Q2XG9PQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0260n/an/an/an/an/an/an/an/a



Georgetown University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in HEK293 cells using [3H]EB as radioligand


Bioorg Med Chem Lett 14: 1845-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.105
BindingDB Entry DOI: 10.7270/Q2TB17G2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50143281
PNG
(3-((S)-Azetidin-2-yloxy)-5-iodo-pyridine | CHEMBL5...)
Show SMILES Ic1cncc(O[C@H]2CCN2)c1
Show InChI InChI=1S/C8H9IN2O/c9-6-3-7(5-10-4-6)12-8-1-2-11-8/h3-5,8,11H,1-2H2/t8-/m0/s1
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0.0310n/an/an/an/an/an/an/an/a



Georgetown University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expressed in HEK293 cells using [3H]EB as radioligand


Bioorg Med Chem Lett 14: 1845-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.105
BindingDB Entry DOI: 10.7270/Q2TB17G2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50442922
PNG
(CHEMBL3086984)
Show SMILES CN(C)c1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C19H20FN3O/c1-23(2)18-8-14(7-16(20)10-18)3-4-15-9-19(12-21-11-15)24-13-17-5-6-22-17/h7-12,17,22H,5-6,13H2,1-2H3/t17-/s2
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0.0310n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50066789
PNG
(3-((S)-1-Azetidin-2-ylmethoxy)-5-iodo-pyridine | A...)
Show SMILES Ic1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1
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0.0310n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 98-107 (2004)


Article DOI: 10.1124/jpet.104.066787
BindingDB Entry DOI: 10.7270/Q2XG9PQX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50442927
PNG
(CHEMBL3086994)
Show SMILES Fc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C17H15FN2O/c18-15-3-1-2-13(8-15)4-5-14-9-17(11-19-10-14)21-12-16-6-7-20-16/h1-3,8-11,16,20H,6-7,12H2/t16-/s2
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0.0320n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0350n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 98-107 (2004)


Article DOI: 10.1124/jpet.104.066787
BindingDB Entry DOI: 10.7270/Q2XG9PQX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-3/Beta-2


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0350n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta4 using [3H]epibatidine


Bioorg Med Chem Lett 14: 1855-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.071
BindingDB Entry DOI: 10.7270/Q269753N
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-2 subunit


(Homo sapiens (Human))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0350n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha3-beta2


J Med Chem 48: 1721-4 (2005)


Article DOI: 10.1021/jm0492406
BindingDB Entry DOI: 10.7270/Q2BZ65JW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50442921
PNG
(CHEMBL3086985)
Show SMILES Cc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C18H17FN2O/c1-13-6-14(8-16(19)7-13)2-3-15-9-18(11-20-10-15)22-12-17-4-5-21-17/h6-11,17,21H,4-5,12H2,1H3/t17-/s2
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0.0430n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50442924
PNG
(CHEMBL3086982)
Show SMILES Cc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C18H18N2O/c1-14-3-2-4-15(9-14)5-6-16-10-18(12-19-11-16)21-13-17-7-8-20-17/h2-4,9-12,17,20H,7-8,13H2,1H3/t17-/s2
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0.0460n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50442930
PNG
(CHEMBL3086991)
Show SMILES C(Oc1cncc(c1)C#Cc1ccccc1)[C@@H]1CCN1
Show InChI InChI=1/C17H16N2O/c1-2-4-14(5-3-1)6-7-15-10-17(12-18-11-15)20-13-16-8-9-19-16/h1-5,10-12,16,19H,8-9,13H2/t16-/s2
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0.0490n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50442926
PNG
(CHEMBL3086995)
Show SMILES Fc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C17H14F2N2O/c18-14-5-12(6-15(19)8-14)1-2-13-7-17(10-20-9-13)22-11-16-3-4-21-16/h5-10,16,21H,3-4,11H2/t16-/s2
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0.0500n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0500n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




Mol Pharmacol 54: 322-33 (1998)


Article DOI: 10.1124/mol.54.2.322
BindingDB Entry DOI: 10.7270/Q2ZW1JGJ
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0590n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 98-107 (2004)


Article DOI: 10.1124/jpet.104.066787
BindingDB Entry DOI: 10.7270/Q2XG9PQX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50066789
PNG
(3-((S)-1-Azetidin-2-ylmethoxy)-5-iodo-pyridine | A...)
Show SMILES Ic1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1
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0.0590n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 98-107 (2004)


Article DOI: 10.1124/jpet.104.066787
BindingDB Entry DOI: 10.7270/Q2XG9PQX
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0600n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




Mol Pharmacol 48: 280-7 (1995)


BindingDB Entry DOI: 10.7270/Q2280648
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0600n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




Mol Pharmacol 48: 280-7 (1995)


BindingDB Entry DOI: 10.7270/Q2280648
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0610n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity towards nicotinic acetylcholine receptor alpha2-beta2 using [3H]epibatidine


Bioorg Med Chem Lett 14: 1855-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.071
BindingDB Entry DOI: 10.7270/Q269753N
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0610n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


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


J Med Chem 48: 1721-4 (2005)


Article DOI: 10.1021/jm0492406
BindingDB Entry DOI: 10.7270/Q2BZ65JW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0610n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 98-107 (2004)


Article DOI: 10.1124/jpet.104.066787
BindingDB Entry DOI: 10.7270/Q2XG9PQX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50143281
PNG
(3-((S)-Azetidin-2-yloxy)-5-iodo-pyridine | CHEMBL5...)
Show SMILES Ic1cncc(O[C@H]2CCN2)c1
Show InChI InChI=1S/C8H9IN2O/c9-6-3-7(5-10-4-6)12-8-1-2-11-8/h3-5,8,11H,1-2H2/t8-/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



Georgetown University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in HEK293 cells using [3H]EB as radioligand


Bioorg Med Chem Lett 14: 1845-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.105
BindingDB Entry DOI: 10.7270/Q2TB17G2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM397477
PNG
(US9993465, Sazetidine-A)
Show SMILES Cc1ncc(cc1OCC1CCN1)C#CCCCO
Show InChI InChI=1S/C15H20N2O2/c1-12-15(19-11-14-6-7-16-14)9-13(10-17-12)5-3-2-4-8-18/h9-10,14,16,18H,2,4,6-8,11H2,1H3
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US Patent
0.0620n/an/an/an/an/an/an/an/a



Georgetown University

US Patent




US Patent US9993465 (2018)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50382474
PNG
(CHEMBL2024096 | US9303017, Sazetidine-A)
Show SMILES OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C15H20N2O2/c18-8-4-2-1-3-5-13-9-15(11-16-10-13)19-12-14-6-7-17-14/h9-11,14,17-18H,1-2,4,6-8,12H2/t14-/s2
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0.0620 -54.2n/an/an/an/an/a7.44



Georgetown University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50382474
PNG
(CHEMBL2024096 | US9303017, Sazetidine-A)
Show SMILES OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C15H20N2O2/c18-8-4-2-1-3-5-13-9-15(11-16-10-13)19-12-14-6-7-17-14/h9-11,14,17-18H,1-2,4,6-8,12H2/t14-/s2
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0.0620n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0630n/an/an/an/an/an/an/an/a



Georgetown University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expressed in HEK293 cells using [3H]EB as radioligand


Bioorg Med Chem Lett 14: 1845-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.105
BindingDB Entry DOI: 10.7270/Q2TB17G2
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0700n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




Mol Pharmacol 48: 280-7 (1995)


BindingDB Entry DOI: 10.7270/Q2280648
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50442928
PNG
(CHEMBL3086993)
Show SMILES Fc1ccccc1C#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C17H15FN2O/c18-17-4-2-1-3-14(17)6-5-13-9-16(11-19-10-13)21-12-15-7-8-20-15/h1-4,9-11,15,20H,7-8,12H2/t15-/s2
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0.0720n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1
Show InChI InChI=1/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/s2
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0.0740n/an/an/an/an/an/an/an/a



Georgetown University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expressed in HEK293 cells using [3H]EB as radioligand


Bioorg Med Chem Lett 14: 1845-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.105
BindingDB Entry DOI: 10.7270/Q2TB17G2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50442920
PNG
(CHEMBL3086986)
Show SMILES COc1cc(F)cc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C18H17FN2O2/c1-22-17-7-13(6-15(19)9-17)2-3-14-8-18(11-20-10-14)23-12-16-4-5-21-16/h6-11,16,21H,4-5,12H2,1H3/t16-/s2
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0.0760n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50442929
PNG
(CHEMBL3086992)
Show SMILES Fc1ccc(cc1)C#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C17H15FN2O/c18-15-5-3-13(4-6-15)1-2-14-9-17(11-19-10-14)21-12-16-7-8-20-16/h3-6,9-11,16,20H,7-8,12H2/t16-/s2
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0.0830n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50019149
PNG
(CHEMBL3289076)
Show SMILES [N-]=[N+]=NCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C15H19N5O/c16-20-19-7-4-2-1-3-5-13-9-15(11-17-10-13)21-12-14-6-8-18-14/h9-11,14,18H,1-2,4,6-8,12H2/t14-/s2
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0.0860n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 24: 2954-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.036
BindingDB Entry DOI: 10.7270/Q27P910H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50382474
PNG
(CHEMBL2024096 | US9303017, Sazetidine-A)
Show SMILES OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C15H20N2O2/c18-8-4-2-1-3-5-13-9-15(11-16-10-13)19-12-14-6-7-17-14/h9-11,14,17-18H,1-2,4,6-8,12H2/t14-/s2
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0.0870 -53.4n/an/an/an/an/a7.44



Georgetown University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-2/Beta-2


(Homo sapiens (Human))
BDBM397477
PNG
(US9993465, Sazetidine-A)
Show SMILES Cc1ncc(cc1OCC1CCN1)C#CCCCO
Show InChI InChI=1S/C15H20N2O2/c1-12-15(19-11-14-6-7-16-14)9-13(10-17-12)5-3-2-4-8-18/h9-10,14,16,18H,2,4,6-8,11H2,1H3
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0.0870n/an/an/an/an/an/an/an/a



Georgetown University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris.H...


US Patent US9993465 (2018)

More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1
Show InChI InChI=1/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/s2
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0.0900n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




Mol Pharmacol 54: 322-33 (1998)


Article DOI: 10.1124/mol.54.2.322
BindingDB Entry DOI: 10.7270/Q2ZW1JGJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50364875
PNG
(CHEMBL1950156)
Show SMILES CN1C[C@H]2CN(C[C@@H]12)c1ccc2-c3ccc(cc3C(=O)c2c1)N1C[C@@H]2CN(C)[C@@H]2C1
Show InChI InChI=1/C25H28N4O/c1-26-9-15-11-28(13-23(15)26)17-3-5-19-20-6-4-18(8-22(20)25(30)21(19)7-17)29-12-16-10-27(2)24(16)14-29/h3-8,15-16,23-24H,9-14H2,1-2H3/t15-,16-,23+,24+/s2
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0.0920n/an/an/an/an/an/an/an/a



The Johns Hopkins University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to alpha7 nAChR (unknown origin)


J Med Chem 56: 7574-89 (2013)


Article DOI: 10.1021/jm401184f
BindingDB Entry DOI: 10.7270/Q2Z3215R
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50442923
PNG
(CHEMBL3086983)
Show SMILES Clc1cccc(c1)C#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C17H15ClN2O/c18-15-3-1-2-13(8-15)4-5-14-9-17(11-19-10-14)21-12-16-6-7-20-16/h1-3,8-11,16,20H,6-7,12H2/t16-/s2
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0.0930n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0950n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 98-107 (2004)


Article DOI: 10.1124/jpet.104.066787
BindingDB Entry DOI: 10.7270/Q2XG9PQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor Alpha-2/Beta-4


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0950n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha2-beta4 using [3H]epibatidine


Bioorg Med Chem Lett 14: 1855-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.10.071
BindingDB Entry DOI: 10.7270/Q269753N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50019144
PNG
(CHEMBL3289071)
Show SMILES CCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1/C15H20N2O/c1-2-3-4-5-6-13-9-15(11-16-10-13)18-12-14-7-8-17-14/h9-11,14,17H,2-4,7-8,12H2,1H3/t14-/s2
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0.100n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatadine from rat alpha4beta2 nAChR expressed in HEK293 cells by scintillation counting analysis


Bioorg Med Chem Lett 24: 2954-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.036
BindingDB Entry DOI: 10.7270/Q27P910H
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50442932
PNG
(CHEMBL3086989)
Show SMILES C(Oc1cncc(c1)C#Cc1ccccc1)[C@H]1CCN1
Show InChI InChI=1/C17H16N2O/c1-2-4-14(5-3-1)6-7-15-10-17(12-18-11-15)20-13-16-8-9-19-16/h1-5,10-12,16,19H,8-9,13H2/t16-/s2
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0.110n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50100712
PNG
(2-(6-Iodo-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptan...)
Show SMILES Ic1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13IN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.110n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 98-107 (2004)


Article DOI: 10.1124/jpet.104.066787
BindingDB Entry DOI: 10.7270/Q2XG9PQX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-2/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.110n/an/an/an/an/an/an/an/a



Georgetown University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expressed in HEK293 cells using [3H]EB as radioligand


Bioorg Med Chem Lett 14: 1845-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.105
BindingDB Entry DOI: 10.7270/Q2TB17G2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
n-AChR


(RAT)
BDBM50066789
PNG
(3-((S)-1-Azetidin-2-ylmethoxy)-5-iodo-pyridine | A...)
Show SMILES Ic1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 98-107 (2004)


Article DOI: 10.1124/jpet.104.066787
BindingDB Entry DOI: 10.7270/Q2XG9PQX
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM221048
PNG
(US9284322, varenicline | US9303017, Varenicline)
Show SMILES C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
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0.120 -52.6n/an/an/an/an/a7.44



Georgetown University

US Patent


Assay Description
Briefly, cultured cells at >80% confluence were removed from their flasks (80 cm^2) with a disposable cell scraper and placed in 10 mL of 50 mM Tris....


US Patent US9303017 (2016)


BindingDB Entry DOI: 10.7270/Q25X27SF
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50166908
PNG
(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...)
Show SMILES C1C2CNCC1c1cc3nccnc3cc21
Show InChI InChI=1/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
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0.120n/an/an/an/an/an/an/an/a



Georgetown University

US Patent




US Patent US9993465 (2018)

More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2


(Homo sapiens (Human))
BDBM50166908
PNG
(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...)
Show SMILES C1C2CNCC1c1cc3nccnc3cc21
Show InChI InChI=1/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
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0.130n/an/an/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay


J Med Chem 56: 8404-21 (2013)


Article DOI: 10.1021/jm4008455
BindingDB Entry DOI: 10.7270/Q2JW8GBV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50171347
PNG
(3-(Azetidin-2-ylmethoxy)-pyridine | A-85380 | CHEM...)
Show SMILES C(Oc1cccnc1)C1CCN1
Show InChI InChI=1/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2
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0.140n/an/an/an/an/an/an/an/a



Georgetown University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 98-107 (2004)


Article DOI: 10.1124/jpet.104.066787
BindingDB Entry DOI: 10.7270/Q2XG9PQX
More data for this
Ligand-Target Pair
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