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Compile Data Set for Download or QSAR

Found 802 hits with Last Name = 'zur' and Initial = 'aa'   
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-7


(Homo sapiens (Human))
BDBM50393244
PNG
(CHEMBL2151438)
Show SMILES C1c2cc(cnc2O[C@]11CN2CCC1CC2)-c1ccoc1 |r,wU:8.8,(21.23,-.78,;22.37,.25,;23.89,.09,;24.79,1.32,;24.17,2.73,;22.65,2.89,;21.75,1.65,;20.22,1.49,;19.9,-.01,;19.9,-1.55,;18.56,-2.31,;17.23,-1.55,;17.23,-.01,;18.56,.77,;19.32,-.56,;17.82,-.96,;26.33,1.34,;27.22,2.6,;28.69,2.15,;28.72,.6,;27.26,.11,)|
Show InChI InChI=1S/C17H18N2O2/c1-4-19-5-2-15(1)17(11-19)8-13-7-14(9-18-16(13)21-17)12-3-6-20-10-12/h3,6-7,9-10,15H,1-2,4-5,8,11H2/t17-/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Binding affinity to human alpha7 nAchR


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50397944
PNG
(CHEMBL2177512)
Show SMILES C1NCC2CC1CN(C2)c1cccnc1
Show InChI InChI=1S/C12H17N3/c1-2-12(7-13-3-1)15-8-10-4-11(9-15)6-14-5-10/h1-3,7,10-11,14H,4-6,8-9H2
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0.200n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 nAChR


J Med Chem 55: 9181-94 (2012)


Article DOI: 10.1021/jm3006542
BindingDB Entry DOI: 10.7270/Q2W0972W
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50437479
PNG
(CHEMBL2409491)
Show SMILES C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1 |r|
Show InChI InChI=1S/C12H20N2O/c1-8-2-11(8)12(15)14-6-9-3-10(7-14)5-13-4-9/h8-11,13H,2-7H2,1H3/t8-,9?,10?,11+/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 3927-34 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.058
BindingDB Entry DOI: 10.7270/Q279462S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50393252
PNG
(CHEMBL2151570)
Show SMILES C1CN2CCC1[C@H](C2)Oc1ccc(nn1)-c1ccc2[nH]ccc2c1 |r,wU:6.9,(10.31,-30.96,;10.31,-32.5,;11.64,-33.26,;10.9,-31.9,;12.4,-31.51,;11.64,-30.18,;12.97,-30.96,;12.97,-32.5,;14.31,-30.2,;15.64,-30.97,;16.97,-30.21,;18.3,-30.98,;18.3,-32.52,;16.96,-33.29,;15.63,-32.51,;19.62,-33.3,;19.61,-34.84,;20.94,-35.61,;22.28,-34.84,;23.75,-35.31,;24.65,-34.07,;23.75,-32.82,;22.28,-33.3,;20.95,-32.53,)|
Show InChI InChI=1S/C19H20N4O/c1-2-16-15(5-8-20-16)11-14(1)17-3-4-19(22-21-17)24-18-12-23-9-6-13(18)7-10-23/h1-5,8,11,13,18,20H,6-7,9-10,12H2/t18-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]A-585539 from alpha7 nAChR rat cortex


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50393252
PNG
(CHEMBL2151570)
Show SMILES C1CN2CCC1[C@H](C2)Oc1ccc(nn1)-c1ccc2[nH]ccc2c1 |r,wU:6.9,(10.31,-30.96,;10.31,-32.5,;11.64,-33.26,;10.9,-31.9,;12.4,-31.51,;11.64,-30.18,;12.97,-30.96,;12.97,-32.5,;14.31,-30.2,;15.64,-30.97,;16.97,-30.21,;18.3,-30.98,;18.3,-32.52,;16.96,-33.29,;15.63,-32.51,;19.62,-33.3,;19.61,-34.84,;20.94,-35.61,;22.28,-34.84,;23.75,-35.31,;24.65,-34.07,;23.75,-32.82,;22.28,-33.3,;20.95,-32.53,)|
Show InChI InChI=1S/C19H20N4O/c1-2-16-15(5-8-20-16)11-14(1)17-3-4-19(22-21-17)24-18-12-23-9-6-13(18)7-10-23/h1-5,8,11,13,18,20H,6-7,9-10,12H2/t18-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]A-585539 from alpha7 nAChR human cortex


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50393251
PNG
(CHEMBL2151569)
Show SMILES CN1CC2CN(CC2C1)c1ccc(nn1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C19H21N5/c1-23-9-15-11-24(12-16(15)10-23)19-5-4-18(21-22-19)13-2-3-17-14(8-13)6-7-20-17/h2-8,15-16,20H,9-12H2,1H3
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0.240n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Binding affinity to alpha7 nAChR


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50135597
PNG
(2-Pyridin-3-yl-9-aza-bicyclo[4.2.1]non-2-ene | CHE...)
Show SMILES C1CC2NC1CCC=C2c1cccnc1 |c:8,THB:9:8:3:1.0|
Show InChI InChI=1S/C13H16N2/c1-4-11-6-7-13(15-11)12(5-1)10-3-2-8-14-9-10/h2-3,5,8-9,11,13,15H,1,4,6-7H2
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0.270n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 nAChR


J Med Chem 55: 9181-94 (2012)


Article DOI: 10.1021/jm3006542
BindingDB Entry DOI: 10.7270/Q2W0972W
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50393247
PNG
(CHEMBL1258006)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(5.71,-17.16,;5.73,-15.62,;4.4,-14.83,;3.06,-15.59,;1.59,-14.95,;.24,-15.55,;-.04,-16.95,;1.33,-16.32,;1.07,-14.41,;1.52,-13.3,;2.87,-16.97,;3.63,-18.31,;2.84,-19.64,;1.3,-19.62,;.52,-20.94,;1.28,-22.29,;2.83,-22.3,;3.61,-20.97,;7.07,-14.87,;7.24,-13.35,;8.76,-13.04,;9.54,-11.72,;11.07,-11.74,;11.83,-13.08,;11.04,-14.41,;9.51,-14.39,;8.47,-15.52,)|
Show InChI InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1
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0.420n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]methyllycaconitine form alpha7 nAchR in rat hippocampal membranes


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50437496
PNG
(CHEMBL3037927)
Show SMILES O=C(C1CC1)[C@@H]1C[C@@H]2CNC[C@@H]2C1 |r|
Show InChI InChI=1S/C11H17NO/c13-11(7-1-2-7)8-3-9-5-12-6-10(9)4-8/h7-10,12H,1-6H2/t8-,9-,10+
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0.5n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 3927-34 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.058
BindingDB Entry DOI: 10.7270/Q279462S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50399780
PNG
(CHEMBL2179874)
Show SMILES Ic1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(34.89,-18.91,;33.35,-18.9,;32.45,-17.65,;30.99,-18.12,;30.98,-19.66,;32.44,-20.14,;29.83,-20.69,;29.83,-22.23,;28.5,-19.92,;27.16,-20.68,;25.83,-19.9,;24.51,-20.68,;24.51,-22.22,;25.83,-22.98,;25.05,-21.65,;26.43,-21.15,;27.16,-22.22,;28.5,-22.99,;28.49,-24.53,;27.16,-25.3,;27.15,-26.84,;28.49,-27.61,;29.83,-26.83,;29.82,-25.3,)|
Show InChI InChI=1S/C18H20IN3OS/c19-16-4-3-15(24-16)18(23)21-17-13-5-8-22(9-6-13)14(17)10-12-2-1-7-20-11-12/h1-4,7,11,13-14,17H,5-6,8-10H2,(H,21,23)/t14-,17+/m0/s1
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0.510n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50399779
PNG
(CHEMBL2179875)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(s1)-c1ccccc1 |r,wU:3.2,wD:10.12,(40.04,-22.15,;40.04,-20.61,;38.71,-19.84,;37.37,-20.6,;36.04,-19.83,;34.72,-20.6,;34.72,-22.14,;36.04,-22.91,;35.26,-21.57,;36.64,-21.07,;37.37,-22.14,;38.71,-22.92,;38.7,-24.46,;37.37,-25.22,;37.36,-26.76,;38.7,-27.53,;40.04,-26.76,;40.03,-25.22,;41.19,-19.58,;41.2,-18.04,;42.66,-17.58,;43.56,-18.82,;42.65,-20.06,;45.1,-18.83,;45.86,-20.17,;47.4,-20.18,;48.18,-18.85,;47.4,-17.51,;45.87,-17.51,)|
Show InChI InChI=1S/C24H25N3OS/c28-24(22-9-8-21(29-22)18-6-2-1-3-7-18)26-23-19-10-13-27(14-11-19)20(23)15-17-5-4-12-25-16-17/h1-9,12,16,19-20,23H,10-11,13-15H2,(H,26,28)/t20-,23+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50399777
PNG
(CHEMBL2179877)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(s1)-c1ccccn1 |r,wU:3.2,wD:10.12,(17.82,-36.07,;17.82,-34.53,;16.49,-33.76,;15.15,-34.53,;13.82,-33.75,;12.49,-34.53,;12.49,-36.07,;13.82,-36.83,;13.04,-35.49,;14.42,-34.99,;15.15,-36.07,;16.48,-36.84,;16.48,-38.38,;15.15,-39.14,;15.14,-40.68,;16.48,-41.46,;17.82,-40.68,;17.81,-39.14,;18.97,-33.5,;18.98,-31.97,;20.44,-31.5,;21.34,-32.75,;20.43,-33.98,;22.88,-32.76,;23.65,-31.43,;25.18,-31.43,;25.95,-32.77,;25.18,-34.1,;23.64,-34.1,)|
Show InChI InChI=1S/C23H24N4OS/c28-23(21-7-6-20(29-21)18-5-1-2-11-25-18)26-22-17-8-12-27(13-9-17)19(22)14-16-4-3-10-24-15-16/h1-7,10-11,15,17,19,22H,8-9,12-14H2,(H,26,28)/t19-,22+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50393247
PNG
(CHEMBL1258006)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(5.71,-17.16,;5.73,-15.62,;4.4,-14.83,;3.06,-15.59,;1.59,-14.95,;.24,-15.55,;-.04,-16.95,;1.33,-16.32,;1.07,-14.41,;1.52,-13.3,;2.87,-16.97,;3.63,-18.31,;2.84,-19.64,;1.3,-19.62,;.52,-20.94,;1.28,-22.29,;2.83,-22.3,;3.61,-20.97,;7.07,-14.87,;7.24,-13.35,;8.76,-13.04,;9.54,-11.72,;11.07,-11.74,;11.83,-13.08,;11.04,-14.41,;9.51,-14.39,;8.47,-15.52,)|
Show InChI InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1
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1n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Binding affinity to alpha7 nAChR in rat hippocampal membranes


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50397901
PNG
(CHEMBL2179965)
Show SMILES O=C(C1CC1)N1C[C@@H]2CN[C@H](C2)C1 |r|
Show InChI InChI=1S/C10H16N2O/c13-10(8-1-2-8)12-5-7-3-9(6-12)11-4-7/h7-9,11H,1-6H2/t7-,9+/m0/s1
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1n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay


J Med Chem 55: 9181-94 (2012)


Article DOI: 10.1021/jm3006542
BindingDB Entry DOI: 10.7270/Q2W0972W
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50397903
PNG
(CHEMBL2179962)
Show SMILES O=C(C1CC1)N1CC2CNCC(C2)C1
Show InChI InChI=1S/C11H18N2O/c14-11(10-1-2-10)13-6-8-3-9(7-13)5-12-4-8/h8-10,12H,1-7H2
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1n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 3927-34 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.058
BindingDB Entry DOI: 10.7270/Q279462S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50393247
PNG
(CHEMBL1258006)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(5.71,-17.16,;5.73,-15.62,;4.4,-14.83,;3.06,-15.59,;1.59,-14.95,;.24,-15.55,;-.04,-16.95,;1.33,-16.32,;1.07,-14.41,;1.52,-13.3,;2.87,-16.97,;3.63,-18.31,;2.84,-19.64,;1.3,-19.62,;.52,-20.94,;1.28,-22.29,;2.83,-22.3,;3.61,-20.97,;7.07,-14.87,;7.24,-13.35,;8.76,-13.04,;9.54,-11.72,;11.07,-11.74,;11.83,-13.08,;11.04,-14.41,;9.51,-14.39,;8.47,-15.52,)|
Show InChI InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1
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1n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50309873
PNG
(4-(6-Chlorooxazolo[4,5-b]pyridin-2-yl)-1,4-diazabi...)
Show SMILES Clc1cnc2nc(oc2c1)N1CCN2CCC1CC2 |TLB:6:10:15.14:17.18,(-1.41,-19.11,;-1.97,-20.56,;-.99,-21.77,;-1.55,-23.21,;-3.08,-23.45,;-3.94,-24.73,;-5.43,-24.32,;-5.49,-22.78,;-4.05,-22.24,;-3.49,-20.8,;-6.76,-25.09,;-6.39,-26.56,;-7.4,-25.84,;-8.78,-25.91,;-8.85,-24.2,;-8.23,-23.06,;-8.17,-24.47,;-9.47,-25.17,;-9.77,-26.61,)|
Show InChI InChI=1S/C13H15ClN4O/c14-9-7-11-12(15-8-9)16-13(19-11)18-6-5-17-3-1-10(18)2-4-17/h7-8,10H,1-6H2
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1n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Binding affinity to alpha7 nAChR


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50393247
PNG
(CHEMBL1258006)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(5.71,-17.16,;5.73,-15.62,;4.4,-14.83,;3.06,-15.59,;1.59,-14.95,;.24,-15.55,;-.04,-16.95,;1.33,-16.32,;1.07,-14.41,;1.52,-13.3,;2.87,-16.97,;3.63,-18.31,;2.84,-19.64,;1.3,-19.62,;.52,-20.94,;1.28,-22.29,;2.83,-22.3,;3.61,-20.97,;7.07,-14.87,;7.24,-13.35,;8.76,-13.04,;9.54,-11.72,;11.07,-11.74,;11.83,-13.08,;11.04,-14.41,;9.51,-14.39,;8.47,-15.52,)|
Show InChI InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1
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1n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Binding affinity to human alpha7 nAChR expressed in HEK293 cells co-expressing RIC3 cDNA


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50437491
PNG
(CHEMBL2409487)
Show SMILES F[C@@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1 |r|
Show InChI InChI=1S/C11H17FN2O/c12-10-2-9(10)11(15)14-5-7-1-8(6-14)4-13-3-7/h7-10,13H,1-6H2/t7?,8?,9-,10-/m1/s1
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1n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 3927-34 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.058
BindingDB Entry DOI: 10.7270/Q279462S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50437481
PNG
(CHEMBL2409482)
Show SMILES C[C@@H]1C[C@@H]1C(=O)N1CC2CNCC2C1 |r|
Show InChI InChI=1S/C11H18N2O/c1-7-2-10(7)11(14)13-5-8-3-12-4-9(8)6-13/h7-10,12H,2-6H2,1H3/t7-,8?,9?,10+/m1/s1
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1n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 3927-34 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.058
BindingDB Entry DOI: 10.7270/Q279462S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50397903
PNG
(CHEMBL2179962)
Show SMILES O=C(C1CC1)N1CC2CNCC(C2)C1
Show InChI InChI=1S/C11H18N2O/c14-11(10-1-2-10)13-6-8-3-9(7-13)5-12-4-8/h8-10,12H,1-7H2
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1n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay


J Med Chem 55: 9181-94 (2012)


Article DOI: 10.1021/jm3006542
BindingDB Entry DOI: 10.7270/Q2W0972W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50161758
PNG
(2-(5-chloro-2,3-dihydrobenzo[b]furan-7-ylcarboxami...)
Show SMILES Clc1cc2CCOc2c(c1)C(=O)N[C@H]1CN2CCC1CC2 |wD:13.14,(6.37,-10.17,;7.7,-9.41,;9.02,-10.21,;10.37,-9.5,;11.82,-10.05,;12.78,-8.84,;11.91,-7.55,;10.43,-7.97,;9.14,-7.15,;7.77,-7.86,;9.21,-5.61,;7.89,-4.79,;10.56,-4.88,;10.62,-3.34,;12,-2.64,;12.07,-1.08,;10.76,-.26,;9.37,-.98,;9.31,-2.54,;10.14,-1.35,;10.78,-1.99,)|
Show InChI InChI=1S/C16H19ClN2O2/c17-12-7-11-3-6-21-15(11)13(8-12)16(20)18-14-9-19-4-1-10(14)2-5-19/h7-8,10,14H,1-6,9H2,(H,18,20)/t14-/m0/s1
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1n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Binding affinity to 5HT3 receptor


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50437471
PNG
(CHEMBL2409489)
Show SMILES C[C@@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1 |r|
Show InChI InChI=1S/C12H20N2O/c1-8-2-11(8)12(15)14-6-9-3-10(7-14)5-13-4-9/h8-11,13H,2-7H2,1H3/t8-,9?,10?,11-/m1/s1
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1n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 3927-34 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.058
BindingDB Entry DOI: 10.7270/Q279462S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50399781
PNG
(CHEMBL2179873)
Show SMILES Brc1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(21.88,-19.63,;20.34,-19.62,;19.44,-18.37,;17.98,-18.84,;17.97,-20.37,;19.43,-20.86,;16.82,-21.41,;16.81,-22.95,;15.48,-20.63,;14.15,-21.4,;12.82,-20.62,;11.49,-21.4,;11.49,-22.94,;12.82,-23.7,;12.03,-22.36,;13.41,-21.86,;14.15,-22.94,;15.48,-23.71,;15.48,-25.25,;14.14,-26.01,;14.14,-27.55,;15.47,-28.33,;16.81,-27.55,;16.81,-26.01,)|
Show InChI InChI=1S/C18H20BrN3OS/c19-16-4-3-15(24-16)18(23)21-17-13-5-8-22(9-6-13)14(17)10-12-2-1-7-20-11-12/h1-4,7,11,13-14,17H,5-6,8-10H2,(H,21,23)/t14-,17+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50023330
PNG
(1-(9-Aza-bicyclo[4.2.1]non-2-en-2-yl)-ethanone | 1...)
Show SMILES CC(=O)C1=CCCC2CCC1N2 |t:3,THB:1:3:11:9.8|
Show InChI InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 nAChR


J Med Chem 55: 9181-94 (2012)


Article DOI: 10.1021/jm3006542
BindingDB Entry DOI: 10.7270/Q2W0972W
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50399776
PNG
(CHEMBL2179878)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(s1)-c1cccs1 |r,wU:3.2,wD:10.12,(34.31,-36.29,;34.32,-34.75,;32.99,-33.98,;31.65,-34.74,;30.32,-33.97,;28.99,-34.74,;28.99,-36.28,;30.32,-37.05,;29.54,-35.71,;30.91,-35.21,;31.65,-36.28,;32.98,-37.06,;32.98,-38.6,;31.64,-39.36,;31.64,-40.9,;32.97,-41.67,;34.31,-40.9,;34.31,-39.36,;35.47,-33.72,;35.48,-32.19,;36.94,-31.72,;37.84,-32.96,;36.93,-34.2,;39.38,-32.97,;40.29,-31.73,;41.75,-32.21,;41.74,-33.75,;40.27,-34.22,)|
Show InChI InChI=1S/C22H23N3OS2/c26-22(20-6-5-19(28-20)18-4-2-12-27-18)24-21-16-7-10-25(11-8-16)17(21)13-15-3-1-9-23-14-15/h1-6,9,12,14,16-17,21H,7-8,10-11,13H2,(H,24,26)/t17-,21+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50437473
PNG
(CHEMBL2409486)
Show SMILES F[C@@H]1C[C@@H]1C(=O)N1CC2CNCC(C2)C1 |r|
Show InChI InChI=1S/C11H17FN2O/c12-10-2-9(10)11(15)14-5-7-1-8(6-14)4-13-3-7/h7-10,13H,1-6H2/t7?,8?,9-,10+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 3927-34 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.058
BindingDB Entry DOI: 10.7270/Q279462S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50190788
PNG
(CHEMBL378471 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)|
Show InChI InChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Binding affinity to alpha7 nAChR


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50399767
PNG
(CHEMBL2180253)
Show SMILES Oc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(39.86,-14.21,;39.23,-15.62,;40.13,-16.87,;39.49,-18.26,;37.97,-18.41,;37.07,-19.65,;35.61,-19.17,;35.61,-17.63,;37.08,-17.16,;37.71,-15.77,;34.45,-20.2,;34.45,-21.74,;33.12,-19.43,;31.78,-20.19,;30.45,-19.41,;29.12,-20.19,;29.12,-21.74,;30.45,-22.5,;29.66,-21.16,;31.04,-20.66,;31.78,-21.74,;33.12,-22.51,;33.11,-24.05,;31.77,-24.82,;31.77,-26.36,;33.11,-27.13,;34.45,-26.36,;34.45,-24.82,)|
Show InChI InChI=1S/C22H23N3O3/c26-17-3-4-19-16(11-17)12-20(28-19)22(27)24-21-15-5-8-25(9-6-15)18(21)10-14-2-1-7-23-13-14/h1-4,7,11-13,15,18,21,26H,5-6,8-10H2,(H,24,27)/t18-,21+/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50437478
PNG
(CHEMBL2409475)
Show SMILES CNC(=O)[C@@H]1C[C@H]2CNC[C@H](C2)C1 |r|
Show InChI InChI=1S/C10H18N2O/c1-11-10(13)9-3-7-2-8(4-9)6-12-5-7/h7-9,12H,2-6H2,1H3,(H,11,13)
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1.90n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 3927-34 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.058
BindingDB Entry DOI: 10.7270/Q279462S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
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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2n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 3927-34 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.058
BindingDB Entry DOI: 10.7270/Q279462S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50393249
PNG
(CHEMBL2151441)
Show SMILES Cc1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(5.74,.65,;4.2,.81,;3.44,2.15,;1.93,1.84,;1.77,.31,;3.17,-.33,;.43,-.46,;.43,-2,;-.9,.32,;-2.23,-.45,;-3.56,.33,;-4.89,-.44,;-4.89,-1.98,;-3.56,-2.75,;-4.3,-1.39,;-2.81,-1,;-2.23,-1.98,;-.9,-2.76,;-.9,-4.3,;-2.24,-5.06,;-2.24,-6.6,;-.91,-7.37,;.43,-6.6,;.43,-5.06,)|
Show InChI InChI=1S/C19H23N3OS/c1-13-4-5-17(24-13)19(23)21-18-15-6-9-22(10-7-15)16(18)11-14-3-2-8-20-12-14/h2-5,8,12,15-16,18H,6-7,9-11H2,1H3,(H,21,23)/t16-,18+/m0/s1
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2n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from alpha7 nAChR in rat hippocampal synaptosomes


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50397943
PNG
(CHEMBL2179959)
Show SMILES C1CN2CCC1\C(C2)=C\c1cccnc1 |(25.06,-6.85,;25.06,-8.39,;26.39,-9.15,;27.1,-7.8,;25.61,-7.4,;26.39,-6.07,;27.72,-6.85,;27.72,-8.39,;29.06,-6.08,;30.39,-6.85,;31.72,-6.09,;33.06,-6.85,;33.07,-8.4,;31.73,-9.17,;30.39,-8.4,)|
Show InChI InChI=1S/C13H16N2/c1-2-11(9-14-5-1)8-13-10-15-6-3-12(13)4-7-15/h1-2,5,8-9,12H,3-4,6-7,10H2/b13-8+
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2n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]methylcarbamylcholine from alpha4beta2 nAChR


J Med Chem 55: 9181-94 (2012)


Article DOI: 10.1021/jm3006542
BindingDB Entry DOI: 10.7270/Q2W0972W
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
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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2n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay


J Med Chem 55: 9181-94 (2012)


Article DOI: 10.1021/jm3006542
BindingDB Entry DOI: 10.7270/Q2W0972W
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50397888
PNG
(CHEMBL2179531)
Show SMILES Clc1ccoc1C(=O)N1CC2CNCC2C1
Show InChI InChI=1S/C11H13ClN2O2/c12-9-1-2-16-10(9)11(15)14-5-7-3-13-4-8(7)6-14/h1-2,7-8,13H,3-6H2
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2n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay


J Med Chem 55: 9181-94 (2012)


Article DOI: 10.1021/jm3006542
BindingDB Entry DOI: 10.7270/Q2W0972W
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50397942
PNG
(CHEMBL2179534)
Show SMILES Brc1ccoc1C(=O)N1CC2CNCC2C1
Show InChI InChI=1S/C11H13BrN2O2/c12-9-1-2-16-10(9)11(15)14-5-7-3-13-4-8(7)6-14/h1-2,7-8,13H,3-6H2
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2n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay


J Med Chem 55: 9181-94 (2012)


Article DOI: 10.1021/jm3006542
BindingDB Entry DOI: 10.7270/Q2W0972W
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
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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2n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50393245
PNG
(CHEMBL2151439)
Show SMILES O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12 |r,wD:3.2,(-1.66,-41.21,;-1.66,-39.67,;-2.99,-38.9,;-4.32,-39.66,;-4.33,-41.2,;-5.66,-41.96,;-6.98,-41.2,;-6.98,-39.66,;-5.66,-38.88,;-4.9,-40.21,;-6.39,-40.61,;-.32,-38.91,;1.09,-39.54,;2.12,-38.4,;1.36,-37.06,;1.84,-35.61,;.82,-34.46,;-.69,-34.78,;-1.17,-36.24,;-.15,-37.37,)|
Show InChI InChI=1S/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/t13-/m1/s1
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2n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Inhibition of 5HT3 receptor


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50190785
PNG
(CHEMBL378349 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)|
Show InChI InChI=1S/C16H18N2OS/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Binding affinity to alpha7 nAChR


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50399773
PNG
(CHEMBL2179881)
Show SMILES COc1ccc2oc(cc2c1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:14.15,wD:21.25,(40.87,-44.06,;39.33,-44.22,;38.7,-45.63,;39.6,-46.88,;38.97,-48.27,;37.44,-48.42,;36.54,-49.66,;35.08,-49.18,;35.09,-47.64,;36.55,-47.17,;37.18,-45.78,;33.93,-50.21,;33.92,-51.75,;32.59,-49.44,;31.25,-50.2,;29.92,-49.42,;28.59,-50.2,;28.59,-51.75,;29.92,-52.51,;29.14,-51.17,;30.52,-50.67,;31.25,-51.75,;32.59,-52.52,;32.59,-54.06,;31.25,-54.83,;31.24,-56.37,;32.58,-57.15,;33.92,-56.37,;33.92,-54.83,)|
Show InChI InChI=1S/C23H25N3O3/c1-28-18-4-5-20-17(12-18)13-21(29-20)23(27)25-22-16-6-9-26(10-7-16)19(22)11-15-3-2-8-24-14-15/h2-5,8,12-14,16,19,22H,6-7,9-11H2,1H3,(H,25,27)/t19-,22+/m0/s1
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2.10n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50084054
PNG
(6'-Chloro-1-methyl-1,2,5,6-tetrahydro-[3,3']bipyri...)
Show SMILES CN1CCC=C(C1)c1ccc(Cl)nc1 |c:4|
Show InChI InChI=1S/C11H13ClN2/c1-14-6-2-3-10(8-14)9-4-5-11(12)13-7-9/h3-5,7H,2,6,8H2,1H3
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2.20n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 nAChR


J Med Chem 55: 9181-94 (2012)


Article DOI: 10.1021/jm3006542
BindingDB Entry DOI: 10.7270/Q2W0972W
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50399770
PNG
(CHEMBL2180250)
Show SMILES Cc1c(oc2ccccc12)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:13.14,wD:20.24,(33.38,-1.89,;34.63,-2.8,;34.62,-4.34,;36.08,-4.82,;36.98,-3.58,;38.5,-3.43,;39.14,-2.04,;38.24,-.79,;36.72,-.94,;36.09,-2.33,;33.47,-5.37,;33.46,-6.91,;32.13,-4.6,;30.79,-5.36,;29.46,-4.59,;28.13,-5.36,;28.13,-6.91,;29.46,-7.67,;28.68,-6.33,;30.06,-5.83,;30.79,-6.91,;32.13,-7.68,;32.13,-9.22,;30.79,-9.99,;30.79,-11.53,;32.12,-12.3,;33.46,-11.53,;33.46,-9.99,)|
Show InChI InChI=1S/C23H25N3O2/c1-15-18-6-2-3-7-20(18)28-22(15)23(27)25-21-17-8-11-26(12-9-17)19(21)13-16-5-4-10-24-14-16/h2-7,10,14,17,19,21H,8-9,11-13H2,1H3,(H,25,27)/t19-,21+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50399792
PNG
(CHEMBL2179862)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2cn1 |r,wU:3.2,wD:10.12,(41.77,-32.17,;41.78,-30.63,;40.44,-29.86,;39.11,-30.62,;37.78,-29.84,;36.45,-30.62,;36.45,-32.16,;37.78,-32.92,;36.99,-31.59,;38.37,-31.09,;39.11,-32.16,;40.44,-32.93,;40.44,-34.47,;39.1,-35.24,;39.1,-36.78,;40.43,-37.55,;41.77,-36.78,;41.77,-35.24,;43.11,-29.86,;43.11,-28.33,;44.44,-27.56,;44.44,-26.03,;45.77,-25.26,;47.11,-26.03,;47.1,-27.57,;45.77,-28.34,;45.77,-29.88,;44.44,-30.64,)|
Show InChI InChI=1S/C23H24N4O/c28-23(20-13-18-5-1-2-6-19(18)15-25-20)26-22-17-7-10-27(11-8-17)21(22)12-16-4-3-9-24-14-16/h1-6,9,13-15,17,21-22H,7-8,10-12H2,(H,26,28)/t21-,22+/m0/s1
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2.80n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50079456
PNG
(2-Pyridin-3-yl-1-aza-bicyclo[2.2.2]octane | CHEMBL...)
Show SMILES C1CN2CCC1CC2c1cccnc1 |(15.84,-6.24,;14.49,-7,;16.04,-8.15,;16.81,-6.8,;16.04,-5.47,;14.49,-5.47,;13.72,-6.8,;14.49,-8.15,;13.17,-8.93,;11.82,-8.15,;10.5,-8.95,;10.5,-10.47,;11.82,-11.27,;13.17,-10.47,)|
Show InChI InChI=1S/C12H16N2/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10/h1-2,5,9-10,12H,3-4,6-8H2
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2.90n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50437499
PNG
(CHEMBL2409492)
Show SMILES C[C@H]1C[C@H]1C(=O)N1CC2CNCC(C2)C1 |r|
Show InChI InChI=1S/C12H20N2O/c1-8-2-11(8)12(15)14-6-9-3-10(7-14)5-13-4-9/h8-11,13H,2-7H2,1H3/t8-,9?,10?,11+/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 3927-34 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.058
BindingDB Entry DOI: 10.7270/Q279462S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50393243
PNG
(CHEMBL2151437)
Show SMILES C1c2cccnc2O[C@]11CN2CCC1CC2 |r,wU:8.8,(7.8,-.19,;8.94,.84,;10.46,.68,;11.37,1.92,;10.74,3.32,;9.22,3.48,;8.32,2.25,;6.79,2.09,;6.47,.58,;6.47,-.96,;5.13,-1.72,;3.8,-.96,;3.8,.59,;5.13,1.37,;5.89,.03,;4.39,-.37,)|
Show InChI InChI=1S/C13H16N2O/c1-2-10-8-13(16-12(10)14-5-1)9-15-6-3-11(13)4-7-15/h1-2,5,11H,3-4,6-9H2/t13-/m0/s1
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3n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Binding affinity to human alpha7 nAchR


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50397929
PNG
(CHEMBL2179547)
Show SMILES Brc1coc(c1)C(=O)N1CC2CNCC(C2)C1
Show InChI InChI=1S/C12H15BrN2O2/c13-10-2-11(17-7-10)12(16)15-5-8-1-9(6-15)4-14-3-8/h2,7-9,14H,1,3-6H2
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3n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay


J Med Chem 55: 9181-94 (2012)


Article DOI: 10.1021/jm3006542
BindingDB Entry DOI: 10.7270/Q2W0972W
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50393249
PNG
(CHEMBL2151441)
Show SMILES Cc1ccc(s1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:9.9,wD:16.19,(5.74,.65,;4.2,.81,;3.44,2.15,;1.93,1.84,;1.77,.31,;3.17,-.33,;.43,-.46,;.43,-2,;-.9,.32,;-2.23,-.45,;-3.56,.33,;-4.89,-.44,;-4.89,-1.98,;-3.56,-2.75,;-4.3,-1.39,;-2.81,-1,;-2.23,-1.98,;-.9,-2.76,;-.9,-4.3,;-2.24,-5.06,;-2.24,-6.6,;-.91,-7.37,;.43,-6.6,;.43,-5.06,)|
Show InChI InChI=1S/C19H23N3OS/c1-13-4-5-17(24-13)19(23)21-18-15-6-9-22(10-7-15)16(18)11-14-3-2-8-20-12-14/h2-5,8,12,15-16,18H,6-7,9-11H2,1H3,(H,21,23)/t16-,18+/m0/s1
PDB

KEGG

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3n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells


J Med Chem 55: 9793-809 (2012)


Article DOI: 10.1021/jm301048a
BindingDB Entry DOI: 10.7270/Q2J67J2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50397936
PNG
(CHEMBL2179540)
Show SMILES Fc1ccc(o1)C(=O)N1CC2CNCC(C2)C1
Show InChI InChI=1S/C12H15FN2O2/c13-11-2-1-10(17-11)12(16)15-6-8-3-9(7-15)5-14-4-8/h1-2,8-9,14H,3-7H2
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
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3n/an/an/an/an/an/an/an/a



Targacept, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after 2 hrs by liquid scintillation assay


J Med Chem 55: 9181-94 (2012)


Article DOI: 10.1021/jm3006542
BindingDB Entry DOI: 10.7270/Q2W0972W
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50309888
PNG
(4-(6-Chloro-5-methyloxazolo[4,5-b]pyridin-2-yl)-1,...)
Show SMILES Cc1nc2nc(oc2cc1Cl)N1CCN2CCC1CC2 |TLB:5:11:16.15:18.19,(1.04,-10.22,;-.49,-10.46,;-1.05,-11.9,;-2.58,-12.13,;-3.43,-13.41,;-4.92,-13,;-4.98,-11.47,;-3.54,-10.92,;-2.99,-9.49,;-1.46,-9.25,;-.9,-7.79,;-6.25,-13.78,;-5.89,-15.24,;-6.89,-14.52,;-8.27,-14.59,;-8.34,-12.89,;-7.73,-11.74,;-7.66,-13.15,;-8.96,-13.86,;-9.26,-15.3,)|
Show InChI InChI=1S/C14H17ClN4O/c1-9-11(15)8-12-13(16-9)17-14(20-12)19-7-6-18-4-2-10(19)3-5-18/h8,10H,2-7H2,1H3
PDB

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UniProtKB/SwissProt

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3.20n/an/an/an/an/an/an/an/a



Targacept, Inc

Curated by ChEMBL


Assay Description
Binding affinity to alpha7 nAChR


J Med Chem 54: 7943-61 (2011)


Article DOI: 10.1021/jm2007672
BindingDB Entry DOI: 10.7270/Q29P32QP
More data for this
Ligand-Target Pair
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