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Compile Data Set for Download or QSAR

Found 138 hits with Last Name = 'fucile' and Initial = 's'   
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 protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50119791
PNG
(1-Decyl-3-((S)-1-methyl-pyrrolidin-2-yl)-pyridiniu...)
Show SMILES CCCCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C
Show InChI InChI=1S/C20H35N2/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2/h11,13,17-18,20H,3-10,12,14-16H2,1-2H3/q+1/t20-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 nAChR (unknown origin)


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50143302
PNG
((S)-1-dodecyl-3-(1-methylpyrrolidin-2-yl)pyridiniu...)
Show SMILES CCCCCCCCCCCC[n+]1cccc(c1)[C@@H]1CCCN1C
Show InChI InChI=1S/C22H39N2/c1-3-4-5-6-7-8-9-10-11-12-18-24-19-13-15-21(20-24)22-16-14-17-23(22)2/h13,15,19-20,22H,3-12,14,16-18H2,1-2H3/q+1/t22-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 nAChR (unknown origin)


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50005118
PNG
((S)-3,5-Dichloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
Show InChI InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat striatal membranes after 30 mins


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50116299
PNG
(CHEMBL3612360)
Show SMILES [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
Show InChI InChI=1/C30H45N3O2.BrH/c1-32-19-11-13-29(32)26-12-10-21-33(24-26)20-9-7-5-3-2-4-6-8-18-31-23-28-17-15-25-14-16-27(34)22-30(25)35-28;/h10,12,14,16,21-22,24,28-29,31H,2-9,11,13,15,17-20,23H2,1H3;1H/t28?,29-;/s2
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3.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 30 mins


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50140291
PNG
(CHEMBL3758455)
Show SMILES Ic1cccc(c1)C1=NCCCC1 |t:8|
Show InChI InChI=1S/C11H12IN/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8H,1-2,6-7H2
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4.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addit...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50116300
PNG
(CHEMBL3612361)
Show SMILES [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
Show InChI InChI=1/C32H49N3O2.BrH/c1-34-21-13-15-31(34)28-14-12-23-35(26-28)22-11-9-7-5-3-2-4-6-8-10-20-33-25-30-19-17-27-16-18-29(36)24-32(27)37-30;/h12,14,16,18,23-24,26,30-31,33H,2-11,13,15,17,19-22,25H2,1H3;1H/t30?,31-;/s2
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9.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 30 mins


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50140291
PNG
(CHEMBL3758455)
Show SMILES Ic1cccc(c1)C1=NCCCC1 |t:8|
Show InChI InChI=1S/C11H12IN/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8H,1-2,6-7H2
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11n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by ra...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50358019
PNG
(CHEMBL1917546)
Show SMILES BrC1=NOC2(C1)C[NH+]1CCC2CC1 |t:1,(-.22,2.73,;-1.69,2.25,;-2.93,3.16,;-4.18,2.25,;-3.7,.79,;-2.16,.79,;-3.7,-.75,;-5.03,-1.52,;-6.36,-.75,;-6.36,.79,;-5.03,1.56,;-5.82,.23,;-4.28,-.18,)|
Show InChI InChI=1S/C9H13BrN2O/c10-8-5-9(13-11-8)6-12-3-1-7(9)2-4-12/h7H,1-6H2/p+1
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13.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting


Eur J Med Chem 46: 5790-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.028
BindingDB Entry DOI: 10.7270/Q2QN676J
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50116299
PNG
(CHEMBL3612360)
Show SMILES [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
Show InChI InChI=1/C30H45N3O2.BrH/c1-32-19-11-13-29(32)26-12-10-21-33(24-26)20-9-7-5-3-2-4-6-8-18-31-23-28-17-15-25-14-16-27(34)22-30(25)35-28;/h10,12,14,16,21-22,24,28-29,31H,2-9,11,13,15,17-20,23H2,1H3;1H/t28?,29-;/s2
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14n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat striatal membranes after 30 mins


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50358020
PNG
(CHEMBL1917547)
Show SMILES COC1=NOC2(C1)C[NH+]1CCC2CC1 |t:2,(16.18,3.94,;15.86,2.43,;14.39,1.96,;13.15,2.87,;11.9,1.96,;12.38,.5,;13.92,.5,;12.37,-1.04,;11.04,-1.8,;9.71,-1.04,;9.71,.5,;11.04,1.28,;10.26,-.05,;11.8,-.47,)|
Show InChI InChI=1S/C10H16N2O2/c1-13-9-6-10(14-11-9)7-12-4-2-8(10)3-5-12/h8H,2-7H2,1H3/p+1
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14.2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting


Eur J Med Chem 46: 5790-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.028
BindingDB Entry DOI: 10.7270/Q2QN676J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50143314
PNG
((+)-Epibatidine | (-)-epibatidine | (1R,2R,4S)-2-(...)
Show SMILES Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1N2 |THB:4:7:13:11.10|
Show InChI InChI=1S/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/t8-,9+,10+/m0/s1
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16n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by ra...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50116199
PNG
(CHEMBL3612359)
Show SMILES [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
Show InChI InChI=1/C26H37N3O2.BrH/c1-28-15-7-9-25(28)22-8-6-17-29(20-22)16-5-3-2-4-14-27-19-24-13-11-21-10-12-23(30)18-26(21)31-24;/h6,8,10,12,17-18,20,24-25,27H,2-5,7,9,11,13-16,19H2,1H3;1H/t24?,25-;/s2
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16n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 30 mins


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50061679
PNG
(2-Hexylaminomethyl-chroman-7-ol; oxalic acid | CHE...)
Show SMILES CCCCCCNCC1CCc2ccc(O)cc2O1
Show InChI InChI=1S/C16H25NO2/c1-2-3-4-5-10-17-12-15-9-7-13-6-8-14(18)11-16(13)19-15/h6,8,11,15,17-18H,2-5,7,9-10,12H2,1H3
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17n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat striatal membranes after 30 mins


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50116300
PNG
(CHEMBL3612361)
Show SMILES [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
Show InChI InChI=1/C32H49N3O2.BrH/c1-34-21-13-15-31(34)28-14-12-23-35(26-28)22-11-9-7-5-3-2-4-6-8-10-20-33-25-30-19-17-27-16-18-29(36)24-32(27)37-30;/h12,14,16,18,23-24,26,30-31,33H,2-11,13,15,17,19-22,25H2,1H3;1H/t30?,31-;/s2
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20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat striatal membranes after 30 mins


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50143314
PNG
((+)-Epibatidine | (-)-epibatidine | (1R,2R,4S)-2-(...)
Show SMILES Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1N2 |THB:4:7:13:11.10|
Show InChI InChI=1S/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/t8-,9+,10+/m0/s1
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22n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I] alpha bungarotoxin from human alpha7 nACh receptor incubated for 20 secs


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50358021
PNG
(CHEMBL1917548)
Show SMILES C1C(=NOC11C[NH+]2CCC1CC2)c1ccccc1 |c:1,(30.53,-.08,;31,1.39,;29.76,2.29,;28.51,1.39,;28.99,-.08,;28.99,-1.62,;27.66,-2.38,;26.33,-1.62,;26.33,-.08,;27.66,.7,;26.87,-.63,;28.41,-1.04,;32.34,2.15,;33.67,1.37,;35,2.13,;35.01,3.67,;33.67,4.45,;32.34,3.68,)|
Show InChI InChI=1S/C15H18N2O/c1-2-4-12(5-3-1)14-10-15(18-16-14)11-17-8-6-13(15)7-9-17/h1-5,13H,6-11H2/p+1
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25n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting


Eur J Med Chem 46: 5790-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.028
BindingDB Entry DOI: 10.7270/Q2QN676J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50114008
PNG
(CHEMBL3603931)
Show SMILES CN1CC[C@H]1COc1cccc(O)c1 |r|
Show InChI InChI=1/C11H15NO2/c1-12-6-5-9(12)8-14-11-4-2-3-10(13)7-11/h2-4,7,9,13H,5-6,8H2,1H3/t9-/s2
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29n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method


J Med Chem 58: 6665-77 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RX4
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50140289
PNG
(CHEMBL3759225)
Show SMILES Brc1cccc(c1)C1=NCCCC1 |t:8|
Show InChI InChI=1S/C11H12BrN/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8H,1-2,6-7H2
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30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addit...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM109773
PNG
(US8609708, 74 Anabaseine)
Show SMILES C1CCC(=NC1)c1cccnc1 |c:3|
Show InChI InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2
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32n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by ra...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50116197
PNG
(CHEMBL3612358)
Show SMILES [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
Show InChI InChI=1/C25H35N3O2.BrH/c1-27-14-6-8-24(27)21-7-5-16-28(19-21)15-4-2-3-13-26-18-23-12-10-20-9-11-22(29)17-25(20)30-23;/h5,7,9,11,16-17,19,23-24,26H,2-4,6,8,10,12-15,18H2,1H3;1H/t23?,24-;/s2
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43n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 30 mins


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50140289
PNG
(CHEMBL3759225)
Show SMILES Brc1cccc(c1)C1=NCCCC1 |t:8|
Show InChI InChI=1S/C11H12BrN/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8H,1-2,6-7H2
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43n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by ra...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50140303
PNG
(CHEMBL3759863)
Show SMILES Fc1cc(Br)cc(c1)C1=NCCCC1 |t:9|
Show InChI InChI=1S/C11H11BrFN/c12-9-5-8(6-10(13)7-9)11-3-1-2-4-14-11/h5-7H,1-4H2
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48n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addit...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50061652
PNG
(2-Propylaminomethyl-chroman-7-ol; oxalic acid | CH...)
Show SMILES CCCNCC1CCc2ccc(O)cc2O1
Show InChI InChI=1S/C13H19NO2/c1-2-7-14-9-12-6-4-10-3-5-11(15)8-13(10)16-12/h3,5,8,12,14-15H,2,4,6-7,9H2,1H3
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49n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat striatal membranes after 30 mins


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50113482
PNG
(CHEMBL3603941)
Show SMILES [H][C@]1(CCCN1C)[C@@H](C)Oc1cccc(O)c1 |r|
Show InChI InChI=1/C13H19NO2/c1-10(13-7-4-8-14(13)2)16-12-6-3-5-11(15)9-12/h3,5-6,9-10,13,15H,4,7-8H2,1-2H3/t10-,13+/s2
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57n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method


J Med Chem 58: 6665-77 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RX4
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM109773
PNG
(US8609708, 74 Anabaseine)
Show SMILES C1CCC(=NC1)c1cccnc1 |c:3|
Show InChI InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2
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67n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioliga...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50140292
PNG
(CHEMBL3759852)
Show SMILES Brc1cc(Br)cc(c1)C1=NCCCC1 |t:9|
Show InChI InChI=1S/C11H11Br2N/c12-9-5-8(6-10(13)7-9)11-3-1-2-4-14-11/h5-7H,1-4H2
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71n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addit...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50140288
PNG
(CHEMBL3759731)
Show SMILES Clc1cccc(c1)C1=NCCCC1 |t:8|
Show InChI InChI=1S/C11H12ClN/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8H,1-2,6-7H2
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77n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addit...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50139124
PNG
(CHEMBL3759208)
Show SMILES OCc1cccc(c1)C1=NCCCC1 |t:9|
Show InChI InChI=1S/C12H15NO/c14-9-10-4-3-5-11(8-10)12-6-1-2-7-13-12/h3-5,8,14H,1-2,6-7,9H2
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80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addit...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50142626
PNG
(CHEMBL3758480)
Show SMILES OCc1cc(F)cc(c1)C1=NCCCC1 |t:10|
Show InChI InChI=1S/C12H14FNO/c13-11-6-9(8-15)5-10(7-11)12-3-1-2-4-14-12/h5-7,15H,1-4,8H2
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80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addit...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50139125
PNG
(CHEMBL3760021)
Show SMILES [H][C@@]12CC[C@@]([H])(N1)[C@H](C2)c1cccc(O)c1 |r|
Show InChI InChI=1/C12H15NO/c14-10-3-1-2-8(6-10)11-7-9-4-5-12(11)13-9/h1-3,6,9,11-14H,4-5,7H2/t9-,11+,12+/s2
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80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addit...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50358023
PNG
(CHEMBL1917550)
Show SMILES COC1=NOC2(C1)C[N+]1(C)CCC2CC1 |t:2,(12.27,-6.73,;11.95,-8.24,;10.49,-8.71,;9.24,-7.8,;7.99,-8.71,;8.47,-10.17,;10.01,-10.17,;8.47,-11.71,;7.14,-12.48,;7.12,-14.02,;5.81,-11.71,;5.81,-10.17,;7.14,-9.4,;6.35,-10.73,;7.89,-11.14,)|
Show InChI InChI=1S/C11H19N2O2/c1-13-5-3-9(4-6-13)11(8-13)7-10(14-2)12-15-11/h9H,3-8H2,1-2H3/q+1
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91.4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting


Eur J Med Chem 46: 5790-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.028
BindingDB Entry DOI: 10.7270/Q2QN676J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50142625
PNG
(CHEMBL3758513)
Show SMILES [H][C@@]12CC[C@@]([H])(N1)[C@H](C2)c1cccc(CO)c1 |r|
Show InChI InChI=1/C13H17NO/c15-8-9-2-1-3-10(6-9)12-7-11-4-5-13(12)14-11/h1-3,6,11-15H,4-5,7-8H2/t11-,12+,13+/s2
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92n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addit...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50116199
PNG
(CHEMBL3612359)
Show SMILES [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
Show InChI InChI=1/C26H37N3O2.BrH/c1-28-15-7-9-25(28)22-8-6-17-29(20-22)16-5-3-2-4-14-27-19-24-13-11-21-10-12-23(30)18-26(21)31-24;/h6,8,10,12,17-18,20,24-25,27H,2-5,7,9,11,13-16,19H2,1H3;1H/t24?,25-;/s2
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97n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat striatal membranes after 30 mins


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM109773
PNG
(US8609708, 74 Anabaseine)
Show SMILES C1CCC(=NC1)c1cccnc1 |c:3|
Show InChI InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2
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107n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addit...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50140287
PNG
(CHEMBL3758648)
Show SMILES Fc1cccc(c1)C1=NCCCC1 |t:8|
Show InChI InChI=1S/C11H12FN/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8H,1-2,6-7H2
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108n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addit...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50358022
PNG
(CHEMBL1917549)
Show SMILES C[N+]12CCC(CC1)C1(CC(Br)=NO1)C2 |c:11,(-5.4,-13.78,;-5.38,-12.24,;-6.71,-11.48,;-6.71,-9.94,;-5.38,-9.16,;-6.17,-10.49,;-4.63,-10.9,;-4.05,-9.94,;-2.51,-9.94,;-2.04,-8.48,;-.57,-8,;-3.28,-7.57,;-4.53,-8.48,;-4.05,-11.48,)|
Show InChI InChI=1S/C10H16BrN2O/c1-13-4-2-8(3-5-13)10(7-13)6-9(11)12-14-10/h8H,2-7H2,1H3/q+1
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109n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting


Eur J Med Chem 46: 5790-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.028
BindingDB Entry DOI: 10.7270/Q2QN676J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50114006
PNG
(CHEMBL3603929)
Show SMILES CN1CCC[C@H]1COc1cccc(O)c1 |r|
Show InChI InChI=1/C12H17NO2/c1-13-7-3-4-10(13)9-15-12-6-2-5-11(14)8-12/h2,5-6,8,10,14H,3-4,7,9H2,1H3/t10-/s2
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119n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method


J Med Chem 58: 6665-77 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RX4
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50116197
PNG
(CHEMBL3612358)
Show SMILES [Br-].CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1 |r|
Show InChI InChI=1/C25H35N3O2.BrH/c1-27-14-6-8-24(27)21-7-5-16-28(19-21)15-4-2-3-13-26-18-23-12-10-20-9-11-22(29)17-25(20)30-23;/h5,7,9,11,16-17,19,23-24,26H,2-4,6,8,10,12-15,18H2,1H3;1H/t23?,24-;/s2
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120n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat striatal membranes after 30 mins


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50139125
PNG
(CHEMBL3760021)
Show SMILES [H][C@@]12CC[C@@]([H])(N1)[C@H](C2)c1cccc(O)c1 |r|
Show InChI InChI=1/C12H15NO/c14-10-3-1-2-8(6-10)11-7-9-4-5-12(11)13-9/h1-3,6,9,11-14H,4-5,7H2/t9-,11+,12+/s2
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127n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from rat alpha4beta2 nACh receptor expressed in rat cortical membrane preincubated for 30 mins followed by radioliga...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50142623
PNG
(CHEMBL3758565)
Show SMILES Cc1cccc(c1)C1=NCCCC1 |t:8|
Show InChI InChI=1S/C12H15N/c1-10-5-4-6-11(9-10)12-7-2-3-8-13-12/h4-6,9H,2-3,7-8H2,1H3
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155n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addit...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50139124
PNG
(CHEMBL3759208)
Show SMILES OCc1cccc(c1)C1=NCCCC1 |t:9|
Show InChI InChI=1S/C12H15NO/c14-9-10-4-3-5-11(8-10)12-6-1-2-7-13-12/h3-5,8,14H,1-2,6-7,9H2
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158n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by ra...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50259714
PNG
(CHEMBL4101001)
Show InChI InChI=1/C13H15NO/c1-14-8-4-6-11(14)13-9-10-5-2-3-7-12(10)15-13/h2-3,5,7,9,11H,4,6,8H2,1H3/t11-/s2
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160n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL




Eur J Med Chem 125: 1132-1144 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.048
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50142624
PNG
(CHEMBL3759403)
Show SMILES C1CCC(=NC1)c1ccccc1 |c:3|
Show InChI InChI=1S/C11H13N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-3,6-7H,4-5,8-9H2
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194n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from human alpha3beta4 nACh receptor expressed in HEK293 cells preincubated for 5 mins followed by radioligand addit...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50140303
PNG
(CHEMBL3759863)
Show SMILES Fc1cc(Br)cc(c1)C1=NCCCC1 |t:9|
Show InChI InChI=1S/C11H11BrFN/c12-9-5-8(6-10(13)7-9)11-3-1-2-4-14-11/h5-7H,1-4H2
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204n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by ra...


Eur J Med Chem 108: 392-405 (2016)


BindingDB Entry DOI: 10.7270/Q2ZS2ZCH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50114005
PNG
(CHEMBL3603930)
Show SMILES Oc1cccc(OC[C@@H]2CCCN2)c1 |r|
Show InChI InChI=1/C11H15NO2/c13-10-4-1-5-11(7-10)14-8-9-3-2-6-12-9/h1,4-5,7,9,12-13H,2-3,6,8H2/t9-/s2
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212n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method


J Med Chem 58: 6665-77 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RX4
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50358024
PNG
(CHEMBL1917551)
Show SMILES BrC1=NOC2(C[NH+]3CCC2C3)C1 |t:1|
Show InChI InChI=1S/C8H11BrN2O/c9-7-3-8(12-10-7)5-11-2-1-6(8)4-11/h6H,1-5H2/p+1
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230n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat cortical membranes by gamma counting


Eur J Med Chem 46: 5790-9 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.028
BindingDB Entry DOI: 10.7270/Q2QN676J
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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234n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]]-alpha-bungarotoxin from alpha7 nAChR in rat hippocampus membranes by liquid scintillation counting method


J Med Chem 58: 6665-77 (2015)


BindingDB Entry DOI: 10.7270/Q2CF9RX4
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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250n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampus membrane homogenates by gamma counting


Eur J Med Chem 101: 367-83 (2015)


BindingDB Entry DOI: 10.7270/Q25M67H8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50113482
PNG
(CHEMBL3603941)
Show SMILES [H][C@]1(CCCN1C)[C@@H](C)Oc1cccc(O)c1 |r|
Show InChI InChI=1/C13H19NO2/c1-10(13-7-4-8-14(13)2)16-12-6-3-5-11(15)9-12/h3,5-6,9-10,13,15H,4,7-8H2,1-2H3/t10-,13+/s2
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257n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL




Eur J Med Chem 125: 1132-1144 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.048
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 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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261n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL




Eur J Med Chem 125: 1132-1144 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.048
More data for this
Ligand-Target Pair
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