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Compile Data Set for Download or QSAR

Found 161 hits with Last Name = 'mckay' and Initial = 'db'   
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
Nicotinic acetylcholine receptor alpha9/alpha10


(Rattus norvegicus)
BDBM50366779
PNG
(METHYLLYCACONITINE)
Show SMILES CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@H]14 |r,wU:4.4,48.54,44.48,42.46,36.39,39.43,wD:28.52,35.36,31.32,29.31,47.50,25.27,32.34,TLB:23:4:28:44.42,4:47:36.29.35:48,1:2:28:44.42,45:44:36.29.35:48,44:47:24.23.25:3.48.2,42:36:32:29.30,THB:37:36:32:29.30,40:39:32:29.30,5:4:28:44.42,(5.29,-1.99,;6.48,-1.02,;7.91,-1.57,;7.91,-4.71,;8.6,-3.19,;9.67,-4.27,;9.27,-5.75,;10.35,-6.84,;11.83,-6.45,;9.94,-8.32,;8.46,-8.7,;8.06,-10.18,;9.14,-11.27,;10.63,-10.87,;11.02,-9.39,;12.51,-8.99,;13.7,-9.95,;13.62,-11.48,;14.98,-9.12,;14.58,-7.64,;15.55,-6.45,;13.05,-7.56,;11.52,-7.55,;7.27,-2.43,;7.27,-.88,;8.6,-.11,;8.59,1.42,;7.27,2.19,;9.93,-.88,;11.13,.09,;10.97,1.62,;12.38,2.24,;13.41,1.1,;17.14,1.1,;17.91,-.25,;12.64,-.24,;13.31,-1.62,;14.39,-2.7,;15.18,-1.64,;15.11,2.18,;16.19,3.26,;15.8,4.74,;12.66,-3.02,;13.74,-4.1,;11.15,-3.38,;10.82,-4.87,;12.29,-5.26,;9.94,-2.42,;9.88,1.15,)|
Show InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3/t21-,22-,24+,25+,27-,28+,29-,30+,33-,34+,35-,36+,37+/m1/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Binding affinity towards alpha3-beta4 neuronal nicotinic acetylcholine receptor


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50369323
PNG
(MECAMYLAMINE)
Show SMILES CN[C@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C |r|
Show InChI InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3/t8-,9+,11+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Inhibitory activity against nicotinic acetylcholine receptor alpha3-beta4


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50369323
PNG
(MECAMYLAMINE)
Show SMILES CN[C@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C |r|
Show InChI InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3/t8-,9+,11+/m0/s1
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n/an/a 600n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium leve...


Bioorg Med Chem 21: 4730-43 (2013)


Article DOI: 10.1016/j.bmc.2013.03.082
BindingDB Entry DOI: 10.7270/Q2V12673
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50451971
PNG
(CHEMBL330867)
Show SMILES O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(C2CCCC2)C1=O
Show InChI InChI=1S/C31H38N2O4/c34-29-20-27(25-14-4-5-15-25)30(35)33(29)28-17-7-6-16-26(28)31(36)37-22-24-13-9-19-32(21-24)18-8-12-23-10-2-1-3-11-23/h1-3,6-7,10-11,16-17,24-25,27H,4-5,8-9,12-15,18-22H2
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n/an/a 1.20E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50451972
PNG
(CHEMBL125960)
Show SMILES CCCCCCCCC1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C34H46N2O4/c1-2-3-4-5-6-10-19-29-24-32(37)36(33(29)38)31-21-12-11-20-30(31)34(39)40-26-28-18-14-23-35(25-28)22-13-17-27-15-8-7-9-16-27/h7-9,11-12,15-16,20-21,28-29H,2-6,10,13-14,17-19,22-26H2,1H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50149051
PNG
(2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoic ac...)
Show SMILES O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C30H30N2O4/c33-28-24-14-4-5-15-25(24)29(34)32(28)27-17-7-6-16-26(27)30(35)36-21-23-13-9-19-31(20-23)18-8-12-22-10-2-1-3-11-22/h1-7,10-11,14-17,23H,8-9,12-13,18-21H2
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n/an/a 1.30E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50451974
PNG
(CHEMBL340342)
Show SMILES O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)CC(Cc2ccccc2)C1=O
Show InChI InChI=1S/C33H36N2O4/c36-31-22-28(21-26-13-5-2-6-14-26)32(37)35(31)30-18-8-7-17-29(30)33(38)39-24-27-16-10-20-34(23-27)19-9-15-25-11-3-1-4-12-25/h1-8,11-14,17-18,27-28H,9-10,15-16,19-24H2
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n/an/a 1.30E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50451977
PNG
(CHEMBL122505)
Show SMILES CCCCC1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C30H38N2O4/c1-2-3-15-25-20-28(33)32(29(25)34)27-17-8-7-16-26(27)30(35)36-22-24-14-10-19-31(21-24)18-9-13-23-11-5-4-6-12-23/h4-8,11-12,16-17,24-25H,2-3,9-10,13-15,18-22H2,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419792
PNG
(CHEMBL1950609)
Show SMILES Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCCCOc2ccccc2)C1 |(4.97,6.4,;4.07,5.16,;2.54,5.16,;2.07,3.7,;.53,3.71,;3.31,2.8,;4.55,3.7,;6.01,3.23,;3.31,1.27,;4.64,.5,;4.64,-1.04,;3.3,-1.81,;1.97,-1.04,;1.98,.51,;.65,1.28,;.65,2.82,;-.69,.51,;-2.02,1.29,;-3.35,.52,;-4.68,1.3,;-6.01,.52,;-6.01,-1.02,;-4.68,-1.78,;-4.68,-3.32,;-3.35,-4.09,;-2.02,-3.32,;-.68,-4.09,;.65,-3.32,;1.99,-4.09,;1.98,-5.63,;3.31,-6.4,;4.65,-5.63,;4.64,-4.08,;3.31,-3.32,;-3.35,-1.02,)|
Show InChI InChI=1S/C28H34N2O5/c1-21-18-26(31)30(27(21)32)25-14-6-5-13-24(25)28(33)35-20-22-10-9-16-29(19-22)15-7-8-17-34-23-11-3-2-4-12-23/h2-6,11-14,18,22,31-32H,7-10,15-17,19-20H2,1H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50149040
PNG
(Biphenyl-2-carboxylic acid 1-(3-phenyl-propyl)-pip...)
Show SMILES O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C28H31NO2/c30-28(27-18-8-7-17-26(27)25-15-5-2-6-16-25)31-22-24-14-10-20-29(21-24)19-9-13-23-11-3-1-4-12-23/h1-8,11-12,15-18,24H,9-10,13-14,19-22H2
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n/an/a 1.70E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50451973
PNG
(CHEMBL332769)
Show SMILES C=CCC1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C29H34N2O4/c1-2-10-24-19-27(32)31(28(24)33)26-16-7-6-15-25(26)29(34)35-21-23-14-9-18-30(20-23)17-8-13-22-11-4-3-5-12-22/h2-7,11-12,15-16,23-24H,1,8-10,13-14,17-21H2
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n/an/a 1.70E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50366799
PNG
(TUBOCURARINE | TUBOCURARINE CHLORIDE)
Show SMILES COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4 |r|
Show InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419827
PNG
(CHEMBL1950506)
Show SMILES C[N+]1(C)CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
Show InChI InChI=1S/C21H26NO2/c1-22(2)14-8-9-17(15-22)16-24-21(23)20-13-7-6-12-19(20)18-10-4-3-5-11-18/h3-7,10-13,17H,8-9,14-16H2,1-2H3/q+1
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n/an/a 2.40E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50451978
PNG
(CHEMBL334123)
Show SMILES CC(C)C1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C29H36N2O4/c1-21(2)25-18-27(32)31(28(25)33)26-15-7-6-14-24(26)29(34)35-20-23-13-9-17-30(19-23)16-8-12-22-10-4-3-5-11-22/h3-7,10-11,14-15,21,23,25H,8-9,12-13,16-20H2,1-2H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50366779
PNG
(METHYLLYCACONITINE)
Show SMILES CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@H]14 |r,wU:4.4,48.54,44.48,42.46,36.39,39.43,wD:28.52,35.36,31.32,29.31,47.50,25.27,32.34,TLB:23:4:28:44.42,4:47:36.29.35:48,1:2:28:44.42,45:44:36.29.35:48,44:47:24.23.25:3.48.2,42:36:32:29.30,THB:37:36:32:29.30,40:39:32:29.30,5:4:28:44.42,(5.29,-1.99,;6.48,-1.02,;7.91,-1.57,;7.91,-4.71,;8.6,-3.19,;9.67,-4.27,;9.27,-5.75,;10.35,-6.84,;11.83,-6.45,;9.94,-8.32,;8.46,-8.7,;8.06,-10.18,;9.14,-11.27,;10.63,-10.87,;11.02,-9.39,;12.51,-8.99,;13.7,-9.95,;13.62,-11.48,;14.98,-9.12,;14.58,-7.64,;15.55,-6.45,;13.05,-7.56,;11.52,-7.55,;7.27,-2.43,;7.27,-.88,;8.6,-.11,;8.59,1.42,;7.27,2.19,;9.93,-.88,;11.13,.09,;10.97,1.62,;12.38,2.24,;13.41,1.1,;17.14,1.1,;17.91,-.25,;12.64,-.24,;13.31,-1.62,;14.39,-2.7,;15.18,-1.64,;15.11,2.18,;16.19,3.26,;15.8,4.74,;12.66,-3.02,;13.74,-4.1,;11.15,-3.38,;10.82,-4.87,;12.29,-5.26,;9.94,-2.42,;9.88,1.15,)|
Show InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3/t21-,22-,24+,25+,27-,28+,29-,30+,33-,34+,35-,36+,37+/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419851
PNG
(CHEMBL1950510)
Show SMILES O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1-n1cc(nn1)-c1ccccc1
Show InChI InChI=1S/C30H32N4O2/c35-30(36-23-25-14-10-20-33(21-25)19-9-13-24-11-3-1-4-12-24)27-17-7-8-18-29(27)34-22-28(31-32-34)26-15-5-2-6-16-26/h1-8,11-12,15-18,22,25H,9-10,13-14,19-21,23H2
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n/an/a 2.82E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419806
PNG
(CHEMBL1950626)
Show SMILES C(CN1CCCC(COCc2cn(Cc3ccccc3-c3ccccc3)nn2)C1)Cc1ccccc1
Show InChI InChI=1S/C31H36N4O/c1-3-11-26(12-4-1)13-9-19-34-20-10-14-27(21-34)24-36-25-30-23-35(33-32-30)22-29-17-7-8-18-31(29)28-15-5-2-6-16-28/h1-8,11-12,15-18,23,27H,9-10,13-14,19-22,24-25H2
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n/an/a 2.88E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50149039
PNG
(Biphenyl-4-carboxylic acid 1-(3-phenyl-propyl)-pip...)
Show SMILES O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C28H31NO2/c30-28(27-17-15-26(16-18-27)25-13-5-2-6-14-25)31-22-24-12-8-20-29(21-24)19-7-11-23-9-3-1-4-10-23/h1-6,9-10,13-18,24H,7-8,11-12,19-22H2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50149043
PNG
(2-Trifluoromethyl-benzoic acid 1-(3-phenyl-propyl)...)
Show SMILES FC(F)(F)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C23H26F3NO2/c24-23(25,26)21-13-5-4-12-20(21)22(28)29-17-19-11-7-15-27(16-19)14-6-10-18-8-2-1-3-9-18/h1-5,8-9,12-13,19H,6-7,10-11,14-17H2
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n/an/a 3.20E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50149050
PNG
(2-Methoxy-benzoic acid 1-(3-phenyl-propyl)-piperid...)
Show SMILES COc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C23H29NO3/c1-26-22-14-6-5-13-21(22)23(25)27-18-20-12-8-16-24(17-20)15-7-11-19-9-3-2-4-10-19/h2-6,9-10,13-14,20H,7-8,11-12,15-18H2,1H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50149041
PNG
(2-Chloro-benzoic acid 1-(3-phenyl-propyl)-piperidi...)
Show SMILES Clc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C22H26ClNO2/c23-21-13-5-4-12-20(21)22(25)26-17-19-11-7-15-24(16-19)14-6-10-18-8-2-1-3-9-18/h1-5,8-9,12-13,19H,6-7,10-11,14-17H2
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n/an/a 3.40E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419789
PNG
(CHEMBL1950606)
Show SMILES Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCOc2cccc3ccccc23)C1 |(4.98,7.55,;4.08,6.31,;2.54,6.31,;2.07,4.85,;.53,4.85,;3.32,3.94,;4.55,4.85,;6.02,4.38,;3.31,2.42,;4.64,1.65,;4.65,.1,;3.31,-.67,;1.98,.11,;1.98,1.65,;.65,2.43,;.65,3.97,;-.69,1.66,;-2.02,2.43,;-3.36,1.67,;-4.69,2.45,;-6.02,1.67,;-6.02,.13,;-4.69,-.64,;-4.69,-2.18,;-3.35,-2.95,;-2.02,-2.18,;-.68,-2.95,;.64,-2.18,;1.97,-2.94,;1.98,-4.49,;.64,-5.26,;.64,-6.79,;-.68,-7.55,;-2.02,-6.78,;-2.01,-5.25,;-.68,-4.49,;-3.36,.13,)|
Show InChI InChI=1S/C30H32N2O5/c1-21-18-28(33)32(29(21)34)26-13-5-4-12-25(26)30(35)37-20-22-8-7-15-31(19-22)16-17-36-27-14-6-10-23-9-2-3-11-24(23)27/h2-6,9-14,18,22,33-34H,7-8,15-17,19-20H2,1H3
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n/an/a 3.89E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419816
PNG
(CHEMBL1950637)
Show SMILES FC(F)(F)c1ccccc1C(=O)OCC1CCCN(C1)C(=O)CCc1ccccc1
Show InChI InChI=1S/C23H24F3NO3/c24-23(25,26)20-11-5-4-10-19(20)22(29)30-16-18-9-6-14-27(15-18)21(28)13-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2
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n/an/a 3.90E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419607
PNG
(CHEMBL1940793)
Show SMILES Fc1ccccc1NC(=O)CN1CCN(CC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H20FN3O3S/c19-16-8-4-5-9-17(16)20-18(23)14-21-10-12-22(13-11-21)26(24,25)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,23)
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n/an/a 4.10E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobiliza...


J Med Chem 54: 8681-92 (2011)


Article DOI: 10.1021/jm201294r
BindingDB Entry DOI: 10.7270/Q2057H6W
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419796
PNG
(CHEMBL1950614)
Show SMILES C(OCc1ccccc1-c1ccccc1)C1CCCNC1
Show InChI InChI=1S/C19H23NO/c1-2-8-17(9-3-1)19-11-5-4-10-18(19)15-21-14-16-7-6-12-20-13-16/h1-5,8-11,16,20H,6-7,12-15H2
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n/an/a 4.17E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419829
PNG
(CHEMBL1950508)
Show SMILES [N-]=[N+]=NCCCN1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
Show InChI InChI=1S/C22H26N4O2/c23-25-24-13-7-15-26-14-6-8-18(16-26)17-28-22(27)21-12-5-4-11-20(21)19-9-2-1-3-10-19/h1-5,9-12,18H,6-8,13-17H2
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n/an/a 4.27E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419814
PNG
(CHEMBL1950635)
Show SMILES O=C(CCc1ccccc1)N1CCCC(C1)OC(=O)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C27H27NO3/c29-26(18-17-21-10-3-1-4-11-21)28-19-9-14-23(20-28)31-27(30)25-16-8-7-15-24(25)22-12-5-2-6-13-22/h1-8,10-13,15-16,23H,9,14,17-20H2
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n/an/a 4.30E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419802
PNG
(CHEMBL1949684)
Show SMILES CCN1CCCC(COC(=O)c2ccccc2-n2c(O)cc(Cc3ccccc3)c2O)C1 |(-5.06,-6,;-6.39,-5.23,;-6.39,-3.69,;-7.72,-2.93,;-7.72,-1.39,;-6.39,-.61,;-5.06,-1.39,;-3.73,-.62,;-2.39,-1.39,;-1.06,-.63,;-1.05,.91,;.27,-1.4,;.27,-2.94,;1.6,-3.72,;2.93,-2.95,;2.93,-1.4,;1.6,-.64,;1.61,.89,;.36,1.79,;-1.18,1.8,;.83,3.25,;2.36,3.25,;3.11,4.6,;4.65,4.62,;5.43,3.3,;6.97,3.33,;7.72,4.67,;6.92,6,;5.38,5.97,;2.84,1.79,;4.3,1.32,;-5.06,-2.93,)|
Show InChI InChI=1S/C26H30N2O4/c1-2-27-14-8-11-20(17-27)18-32-26(31)22-12-6-7-13-23(22)28-24(29)16-21(25(28)30)15-19-9-4-3-5-10-19/h3-7,9-10,12-13,16,20,29-30H,2,8,11,14-15,17-18H2,1H3
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n/an/a 4.47E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419848
PNG
(CHEMBL1950622)
Show SMILES Oc1cc(Cc2ccccc2)c(O)n1-c1ccccc1C(=O)OCC1CCCN(CCc2ccccc2)C1 |(-1.18,1.8,;.36,1.79,;.83,3.25,;2.36,3.25,;3.11,4.6,;4.65,4.62,;5.43,3.3,;6.97,3.33,;7.72,4.68,;6.92,6,;5.38,5.97,;2.84,1.79,;4.3,1.32,;1.61,.89,;1.6,-.63,;2.93,-1.4,;2.93,-2.95,;1.6,-3.72,;.27,-2.94,;.27,-1.4,;-1.06,-.63,;-1.05,.91,;-2.39,-1.39,;-3.73,-.62,;-5.06,-1.38,;-6.39,-.61,;-7.72,-1.38,;-7.72,-2.92,;-6.39,-3.69,;-6.39,-5.23,;-5.06,-6,;-3.72,-5.23,;-2.39,-6,;-1.06,-5.23,;-1.06,-3.69,;-2.4,-2.92,;-3.73,-3.69,;-5.06,-2.92,)|
Show InChI InChI=1S/C32H34N2O4/c35-30-21-27(20-25-12-5-2-6-13-25)31(36)34(30)29-16-8-7-15-28(29)32(37)38-23-26-14-9-18-33(22-26)19-17-24-10-3-1-4-11-24/h1-8,10-13,15-16,21,26,35-36H,9,14,17-20,22-23H2
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n/an/a 4.47E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50451975
PNG
(CHEMBL121926)
Show SMILES CCC1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C28H34N2O4/c1-2-23-18-26(31)30(27(23)32)25-15-7-6-14-24(25)28(33)34-20-22-13-9-17-29(19-22)16-8-12-21-10-4-3-5-11-21/h3-7,10-11,14-15,22-23H,2,8-9,12-13,16-20H2,1H3
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n/an/a 4.50E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50149054
PNG
(2-(3,3-Dimethyl-2,5-dioxo-pyrrolidin-1-yl)-benzoic...)
Show SMILES CC1(C)CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C28H34N2O4/c1-28(2)18-25(31)30(27(28)33)24-15-7-6-14-23(24)26(32)34-20-22-13-9-17-29(19-22)16-8-12-21-10-4-3-5-11-21/h3-7,10-11,14-15,22H,8-9,12-13,16-20H2,1-2H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50149051
PNG
(2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoic ac...)
Show SMILES O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1N1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C30H30N2O4/c33-28-24-14-4-5-15-25(24)29(34)32(28)27-17-7-6-16-26(27)30(35)36-21-23-13-9-19-31(20-23)18-8-12-22-10-2-1-3-11-22/h1-7,10-11,14-17,23H,8-9,12-13,18-21H2
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n/an/a 5.01E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419803
PNG
(CHEMBL1950623)
Show SMILES Oc1cc(Cc2ccccc2)c(O)n1-c1ccccc1C(=O)OCC1=CCCN(CCCc2ccccc2)C1 |t:27,(-1.18,2.95,;.36,2.95,;.83,4.4,;2.36,4.4,;3.11,5.75,;4.65,5.78,;5.43,4.46,;6.97,4.48,;7.72,5.83,;6.92,7.15,;5.38,7.12,;2.84,2.95,;4.3,2.48,;1.61,2.05,;1.6,.52,;2.93,-.25,;2.93,-1.8,;1.6,-2.56,;.27,-1.79,;.27,-.25,;-1.06,.53,;-1.05,2.07,;-2.39,-.24,;-3.73,.54,;-5.06,-.23,;-6.39,.55,;-7.72,-.23,;-7.72,-1.77,;-6.39,-2.53,;-6.39,-4.07,;-5.06,-4.84,;-3.72,-4.07,;-2.39,-4.84,;-2.4,-6.38,;-1.07,-7.15,;.27,-6.38,;.27,-4.84,;-1.07,-4.07,;-5.06,-1.77,)|
Show InChI InChI=1S/C33H34N2O4/c36-31-22-28(21-26-13-5-2-6-14-26)32(37)35(31)30-18-8-7-17-29(30)33(38)39-24-27-16-10-20-34(23-27)19-9-15-25-11-3-1-4-12-25/h1-8,11-14,16-18,22,36-37H,9-10,15,19-21,23-24H2
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n/an/a 5.13E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419798
PNG
(CHEMBL1950616)
Show SMILES Oc1cc(CCc2ccccc2)c(O)n1-c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1 |(-1.22,1.68,;.32,1.68,;.79,3.13,;2.33,3.14,;3.11,4.46,;4.65,4.44,;5.44,5.76,;6.97,5.74,;7.76,7.06,;7.01,8.41,;5.46,8.42,;4.68,7.1,;2.8,1.68,;4.26,1.21,;1.57,.78,;1.56,-.75,;2.89,-1.52,;2.89,-3.07,;1.56,-3.83,;.23,-3.06,;.23,-1.52,;-1.1,-.74,;-1.09,.8,;-2.43,-1.51,;-3.76,-.73,;-5.1,-1.5,;-6.43,-.72,;-7.76,-1.5,;-7.76,-3.04,;-6.43,-3.8,;-6.43,-5.34,;-5.1,-6.11,;-3.76,-5.34,;-2.43,-6.11,;-2.44,-7.65,;-1.1,-8.42,;.23,-7.65,;.23,-6.11,;-1.11,-5.34,;-5.1,-3.04,)|
Show InChI InChI=1S/C34H38N2O4/c37-32-23-29(20-19-27-13-5-2-6-14-27)33(38)36(32)31-18-8-7-17-30(31)34(39)40-25-28-16-10-22-35(24-28)21-9-15-26-11-3-1-4-12-26/h1-8,11-14,17-18,23,28,37-38H,9-10,15-16,19-22,24-25H2
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n/an/a 5.13E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50451970
PNG
(CHEMBL121745)
Show SMILES Fc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C22H26FNO2/c23-21-13-5-4-12-20(21)22(25)26-17-19-11-7-15-24(16-19)14-6-10-18-8-2-1-3-9-18/h1-5,8-9,12-13,19H,6-7,10-11,14-17H2
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n/an/a 5.20E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Inhibitory activity against nicotinic acetylcholine receptor alpha3-beta4


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419842
PNG
(CHEMBL465057)
Show SMILES Cc1cc(O)n(c1O)-c1ccccc1C(=O)OC[C@@H]1C[C@@H](CN(CCCc2ccccc2)C1)c1ccccc1 |r,wU:20.36,18.19,(13.71,-3.22,;12.8,-4.46,;11.26,-4.46,;10.79,-5.93,;9.29,-5.51,;12.04,-6.83,;13.28,-5.93,;14.74,-6.4,;12.04,-8.37,;13.37,-9.13,;13.37,-10.68,;12.03,-11.45,;10.7,-10.67,;10.71,-9.13,;9.38,-8.36,;9.38,-6.82,;8.04,-9.12,;6.71,-8.35,;5.37,-9.12,;4.04,-8.34,;2.71,-9.12,;2.71,-10.66,;4.04,-11.42,;4.04,-12.96,;5.38,-13.73,;6.71,-12.96,;8.04,-13.73,;8.04,-15.27,;9.37,-16.04,;10.7,-15.27,;10.7,-13.72,;9.37,-12.96,;5.37,-10.66,;1.38,-8.35,;1.38,-6.81,;.05,-6.05,;-1.29,-6.82,;-1.28,-8.37,;.06,-9.13,)|
Show InChI InChI=1S/C33H36N2O4/c1-24-19-31(36)35(32(24)37)30-17-9-8-16-29(30)33(38)39-23-26-20-28(27-14-6-3-7-15-27)22-34(21-26)18-10-13-25-11-4-2-5-12-25/h2-9,11-12,14-17,19,26,28,36-37H,10,13,18,20-23H2,1H3/t26-,28+/m1/s1
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n/an/a 5.37E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50149044
PNG
(2-Acetylamino-benzoic acid 1-(3-phenyl-propyl)-pip...)
Show SMILES CC(=O)Nc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C24H30N2O3/c1-19(27)25-23-14-6-5-13-22(23)24(28)29-18-21-12-8-16-26(17-21)15-7-11-20-9-3-2-4-10-20/h2-6,9-10,13-14,21H,7-8,11-12,15-18H2,1H3,(H,25,27)
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n/an/a 5.50E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419815
PNG
(CHEMBL1950636)
Show SMILES O=C(CCc1ccccc1)N1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
Show InChI InChI=1S/C28H29NO3/c30-27(18-17-22-10-3-1-4-11-22)29-19-9-12-23(20-29)21-32-28(31)26-16-8-7-15-25(26)24-13-5-2-6-14-24/h1-8,10-11,13-16,23H,9,12,17-21H2
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n/an/a 5.60E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419839
PNG
(CHEMBL1950522)
Show SMILES Cc1cc(O)n(c1O)-c1ccccc1C(=O)OCC1CCCN(CCc2c[nH]c3ccccc23)C1 |(1.63,7.77,;2.54,6.53,;4.07,6.53,;4.54,5.07,;6.01,4.6,;3.31,4.17,;2.07,5.07,;.52,5.08,;3.31,2.64,;4.64,1.87,;4.64,.32,;3.31,-.44,;1.98,.33,;1.98,1.87,;.65,2.65,;.66,4.19,;-.68,1.88,;-2.02,2.65,;-3.35,1.89,;-4.68,2.67,;-6.01,1.89,;-6.01,.35,;-4.68,-.41,;-4.68,-1.95,;-3.35,-2.72,;-3.35,-4.26,;-4.6,-5.17,;-4.12,-6.63,;-2.58,-6.63,;-1.56,-7.77,;-.05,-7.45,;.42,-5.98,;-.61,-4.85,;-2.11,-5.17,;-3.35,.35,)|
Show InChI InChI=1S/C28H31N3O4/c1-19-15-26(32)31(27(19)33)25-11-5-3-9-23(25)28(34)35-18-20-7-6-13-30(17-20)14-12-21-16-29-24-10-4-2-8-22(21)24/h2-5,8-11,15-16,20,29,32-33H,6-7,12-14,17-18H2,1H3
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n/an/a 5.62E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419817
PNG
(CHEMBL1950638)
Show SMILES O=C(CCc1ccccc1)N1CCC(COC(=O)c2ccccc2-c2ccccc2)CC1
Show InChI InChI=1S/C28H29NO3/c30-27(16-15-22-9-3-1-4-10-22)29-19-17-23(18-20-29)21-32-28(31)26-14-8-7-13-25(26)24-11-5-2-6-12-24/h1-14,23H,15-21H2
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n/an/a 5.90E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50451976
PNG
(CHEMBL123367)
Show SMILES CC1C(C)C(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
Show InChI InChI=1S/C28H34N2O4/c1-20-21(2)27(32)30(26(20)31)25-15-7-6-14-24(25)28(33)34-19-23-13-9-17-29(18-23)16-8-12-22-10-4-3-5-11-22/h3-7,10-11,14-15,20-21,23H,8-9,12-13,16-19H2,1-2H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



Ohio University

Curated by ChEMBL


Assay Description
Effect on alpha3-beta4 neuronal nicotinic acetylcholine receptor-stimulated adrenal catecholamine secretion


Bioorg Med Chem Lett 14: 3739-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.001
BindingDB Entry DOI: 10.7270/Q28G8M80
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50437522
PNG
(CHEMBL2407120)
Show SMILES Cc1cccc(NC(=O)c2ccc(OCC=C)cc2)n1
Show InChI InChI=1S/C16H16N2O2/c1-3-11-20-14-9-7-13(8-10-14)16(19)18-15-6-4-5-12(2)17-15/h3-10H,1,11H2,2H3,(H,17,18,19)
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n/an/a 6.00E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium leve...


Bioorg Med Chem 21: 4730-43 (2013)


Article DOI: 10.1016/j.bmc.2013.03.082
BindingDB Entry DOI: 10.7270/Q2V12673
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419815
PNG
(CHEMBL1950636)
Show SMILES O=C(CCc1ccccc1)N1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
Show InChI InChI=1S/C28H29NO3/c30-27(18-17-22-10-3-1-4-11-22)29-19-9-12-23(20-29)21-32-28(31)26-16-8-7-15-25(26)24-13-5-2-6-14-24/h1-8,10-11,13-16,23H,9,12,17-21H2
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n/an/a 6.03E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50382408
PNG
(CHEMBL2022554)
Show SMILES O[C@]1(CC(=O)c2ccco2)C(=O)N(CC=C)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C17H14ClNO4/c1-2-7-19-13-6-5-11(18)9-12(13)17(22,16(19)21)10-14(20)15-4-3-8-23-15/h2-6,8-9,22H,1,7,10H2/t17-/m0/s1
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n/an/a 6.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at human alpha4beta2 nAChR expressed in HEK tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium accu...


ACS Med Chem Lett 2: 855-860 (2011)


Article DOI: 10.1021/ml2001714
BindingDB Entry DOI: 10.7270/Q2T43V38
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50149039
PNG
(Biphenyl-4-carboxylic acid 1-(3-phenyl-propyl)-pip...)
Show SMILES O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C28H31NO2/c30-28(27-17-15-26(16-18-27)25-13-5-2-6-14-25)31-22-24-12-8-20-29(21-24)19-7-11-23-9-3-1-4-10-23/h1-6,9-10,13-18,24H,7-8,11-12,19-22H2
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n/an/a 6.31E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419830
PNG
(CHEMBL1950509)
Show SMILES O=C(OCC1CCCN(CCCn2cc(nn2)-c2ccccc2)C1)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C30H32N4O2/c35-30(28-17-8-7-16-27(28)25-12-3-1-4-13-25)36-23-24-11-9-18-33(21-24)19-10-20-34-22-29(31-32-34)26-14-5-2-6-15-26/h1-8,12-17,22,24H,9-11,18-21,23H2
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n/an/a 6.46E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419821
PNG
(CHEMBL1950639)
Show SMILES O=C(OC1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C27H29NO2/c29-27(26-18-8-7-17-25(26)23-14-5-2-6-15-23)30-24-16-10-20-28(21-24)19-9-13-22-11-3-1-4-12-22/h1-8,11-12,14-15,17-18,24H,9-10,13,16,19-21H2
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n/an/a 6.50E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419601
PNG
(CHEMBL1940786)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1CCN(CC(=O)Nc2ccc3[nH]ncc3c2)CC1
Show InChI InChI=1S/C19H20FN5O3S/c20-15-1-4-17(5-2-15)29(27,28)25-9-7-24(8-10-25)13-19(26)22-16-3-6-18-14(11-16)12-21-23-18/h1-6,11-12H,7-10,13H2,(H,21,23)(H,22,26)
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n/an/a 6.60E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobiliza...


J Med Chem 54: 8681-92 (2011)


Article DOI: 10.1021/jm201294r
BindingDB Entry DOI: 10.7270/Q2057H6W
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419809
PNG
(CHEMBL1950630)
Show SMILES O=C(Nc1ccccc1)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C19H15NO/c21-19(20-16-11-5-2-6-12-16)18-14-8-7-13-17(18)15-9-3-1-4-10-15/h1-14H,(H,20,21)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.90E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50419850
PNG
(CHEMBL1950505)
Show SMILES CN1CCCC(COC(=O)c2ccccc2-c2ccccc2)C1
Show InChI InChI=1S/C20H23NO2/c1-21-13-7-8-16(14-21)15-23-20(22)19-12-6-5-11-18(19)17-9-3-2-4-10-17/h2-6,9-12,16H,7-8,13-15H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.92E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis


Bioorg Med Chem Lett 22: 1797-813 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.051
BindingDB Entry DOI: 10.7270/Q22Z16S2
More data for this
Ligand-Target Pair
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