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Compile Data Set for Download or QSAR

Found 79 hits with Last Name = 'moretti' and Initial = 'm'   
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


(Rattus norvegicus (Rat))
BDBM50097618
PNG
(3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-phenyl-p...)
Show SMILES CN1CCC[C@H]1COc1cncc(c1)-c1ccccc1
Show InChI InChI=1S/C17H20N2O/c1-19-9-5-8-16(19)13-20-17-10-15(11-18-12-17)14-6-3-2-4-7-14/h2-4,6-7,10-12,16H,5,8-9,13H2,1H3/t16-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-cytisine from alpha4beta2-nACHR in rat whole brain


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50049756
PNG
(3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-pyridine |...)
Show SMILES CN1CCC[C@H]1COc1cccnc1
Show InChI InChI=1S/C11H16N2O/c1-13-7-3-4-10(13)9-14-11-5-2-6-12-8-11/h2,5-6,8,10H,3-4,7,9H2,1H3/t10-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-cytisine from alpha4beta2-nACHR in rat whole brain


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50069827
PNG
(3-Bromo-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-py...)
Show SMILES CN1CCC[C@H]1COc1cncc(Br)c1
Show InChI InChI=1S/C11H15BrN2O/c1-14-4-2-3-10(14)8-15-11-5-9(12)6-13-7-11/h5-7,10H,2-4,8H2,1H3/t10-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-cytisine from alpha4beta2-nACHR in rat whole brain


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50203716
PNG
(CHEMBL3982273)
Show SMILES CN1CCC[C@H]1COc1cc(O)cc(c1)-c1ccc(O)cc1 |r|
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3.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation wi...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
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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4n/an/an/an/an/an/an/an/a



Università di Milano Pietro Pratesi

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAchR in rat brain cortex membrane


Bioorg Med Chem Lett 19: 854-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.002
BindingDB Entry DOI: 10.7270/Q29K4B2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(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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4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation wi...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50203721
PNG
(CHEMBL3908946)
Show SMILES CN1CCC[C@H]1COc1cccc(c1)[N+]([O-])=O |r|
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9n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-cytisine from alpha4beta2-nACHR in rat whole brain membranes incubated for 60 mins


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50203723
PNG
(CHEMBL3930193)
Show SMILES CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)-c1ccc(O)cc1 |r|
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12n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation wi...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50203718
PNG
(CHEMBL3921285)
Show SMILES CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)C#CCCCCO |r|
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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]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation wi...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6


(Chick)
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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20n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50203722
PNG
(CHEMBL3924642)
Show SMILES CN1CCC[C@H]1COc1cc(O)cc(c1)C#CCCCCO |r|
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24n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation wi...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50203716
PNG
(CHEMBL3982273)
Show SMILES CN1CCC[C@H]1COc1cc(O)cc(c1)-c1ccc(O)cc1 |r|
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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]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50203721
PNG
(CHEMBL3908946)
Show SMILES CN1CCC[C@H]1COc1cccc(c1)[N+]([O-])=O |r|
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31n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation wi...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50287824
PNG
((S)-1-Methyl-2-phenoxymethyl-pyrrolidine | CHEMBL7...)
Show SMILES CN1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C12H17NO/c1-13-9-5-6-11(13)10-14-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3/t11-/m0/s1
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42n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-cytisine from alpha4beta2-nACHR in rat whole brain


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50203714
PNG
(CHEMBL3893291)
Show SMILES CN1CCC[C@H]1COc1cc(Br)cc(c1)[N+]([O-])=O |r|
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55n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation wi...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6


(Chick)
BDBM86240
PNG
(Alpha-Conotoxin MII | Gly-L-Cys(1)-L-Cys(2)-L-Ser-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
Show InChI InChI=1S/C67H103N23O22S4/c1-29(2)12-35-55(100)77-34(9-10-51(96)97)54(99)80-38(15-33-20-73-28-75-33)58(103)84-41(21-91)60(105)82-39(16-48(69)93)59(104)79-36(13-30(3)4)56(101)86-43(53(71)98)23-113-115-25-45-64(109)85-42(22-92)61(106)83-40(17-49(70)94)67(112)90-11-7-8-47(90)65(110)89-52(31(5)6)66(111)88-46(26-116-114-24-44(62(107)87-45)76-50(95)18-68)63(108)81-37(57(102)78-35)14-32-19-72-27-74-32/h19-20,27-31,34-47,52,91-92H,7-18,21-26,68H2,1-6H3,(H2,69,93)(H2,70,94)(H2,71,98)(H,72,74)(H,73,75)(H,76,95)(H,77,100)(H,78,102)(H,79,104)(H,80,99)(H,81,108)(H,82,105)(H,83,106)(H,84,103)(H,85,109)(H,86,101)(H,87,107)(H,88,111)(H,89,110)(H,96,97)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,52-/m0/s1
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66n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6Beta4


(Chick)
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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72n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6Beta4


(Chick)
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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98n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50203723
PNG
(CHEMBL3930193)
Show SMILES CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)-c1ccc(O)cc1 |r|
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122n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6Beta2


(Chick)
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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123n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6Beta2


(Chick)
BDBM50004108
PNG
((+-)-nicotine | (R,S)-nicotine | (RS)-nicotine | 3...)
Show SMILES CN1CCCC1c1cccnc1
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
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131n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50203717
PNG
(CHEMBL3952327)
Show SMILES CN1CCC[C@H]1COc1cc(O)cc(Br)c1 |r|
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147n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50287850
PNG
((S)-2-(3-Methoxy-phenoxymethyl)-1-methyl-pyrrolidi...)
Show SMILES COc1cccc(OC[C@@H]2CCCN2C)c1
Show InChI InChI=1S/C13H19NO2/c1-14-8-4-5-11(14)10-16-13-7-3-6-12(9-13)15-2/h3,6-7,9,11H,4-5,8,10H2,1-2H3/t11-/m0/s1
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175n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-cytisine from alpha4beta2-nACHR in rat whole brain


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50203717
PNG
(CHEMBL3952327)
Show SMILES CN1CCC[C@H]1COc1cc(O)cc(Br)c1 |r|
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186n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation wi...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50203720
PNG
(CHEMBL3928806)
Show SMILES CN1CCC[C@H]1COc1cc(O)cc(c1)-c1ccccc1 |r|
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200n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6Beta4


(Chick)
BDBM86241
PNG
(CAS_23255-54-1 | Dihydro-Beta-erythroidine | NSC_3...)
Show SMILES COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1 |t:4,11|
Show InChI InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3
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201n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
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



Università di Milano Pietro Pratesi

Curated by ChEMBL


Assay Description
Displacement of [125I]alphaBungarotoxin from alpha7 nAchR in rat brain cortex membrane


Bioorg Med Chem Lett 19: 854-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.002
BindingDB Entry DOI: 10.7270/Q29K4B2T
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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260n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50194315
PNG
((2R,2'S)-2-(1-methyl-2-pyrrolidinyl)-1,4-benzodiox...)
Show SMILES CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
Show InChI InChI=1S/C13H17NO2/c1-14-8-4-5-10(14)13-9-15-11-6-2-3-7-12(11)16-13/h2-3,6-7,10,13H,4-5,8-9H2,1H3/t10-,13-/m0/s1
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260n/an/an/an/an/an/an/an/a



Università di Milano Pietro Pratesi

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAchR in rat brain cortex membrane


Bioorg Med Chem Lett 19: 854-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.002
BindingDB Entry DOI: 10.7270/Q29K4B2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50203719
PNG
(CHEMBL3918829)
Show SMILES CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)-c1ccccc1 |r|
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330n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation wi...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50203714
PNG
(CHEMBL3893291)
Show SMILES CN1CCC[C@H]1COc1cc(Br)cc(c1)[N+]([O-])=O |r|
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415n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50256279
PNG
((2S,2'S)-2-(1-methyl-2-pyrrolidinyl)-1,4-benzodiox...)
Show SMILES CN1CCC[C@H]1[C@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C13H17NO2/c1-14-8-4-5-10(14)13-9-15-11-6-2-3-7-12(11)16-13/h2-3,6-7,10,13H,4-5,8-9H2,1H3/t10-,13+/m0/s1
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470n/an/an/an/an/an/an/an/a



Università di Milano Pietro Pratesi

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAchR in rat brain cortex membrane


Bioorg Med Chem Lett 19: 854-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.002
BindingDB Entry DOI: 10.7270/Q29K4B2T
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6Beta2


(Chick)
BDBM86241
PNG
(CAS_23255-54-1 | Dihydro-Beta-erythroidine | NSC_3...)
Show SMILES COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1 |t:4,11|
Show InChI InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3
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502n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50203720
PNG
(CHEMBL3928806)
Show SMILES CN1CCC[C@H]1COc1cc(O)cc(c1)-c1ccccc1 |r|
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528n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation wi...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50287850
PNG
((S)-2-(3-Methoxy-phenoxymethyl)-1-methyl-pyrrolidi...)
Show SMILES COc1cccc(OC[C@@H]2CCCN2C)c1
Show InChI InChI=1S/C13H19NO2/c1-14-8-4-5-11(14)10-16-13-7-3-6-12(9-13)15-2/h3,6-7,9,11H,4-5,8,10H2,1-2H3/t11-/m0/s1
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600n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation wi...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50203721
PNG
(CHEMBL3908946)
Show SMILES CN1CCC[C@H]1COc1cccc(c1)[N+]([O-])=O |r|
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946n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50203719
PNG
(CHEMBL3918829)
Show SMILES CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)-c1ccccc1 |r|
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947n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50203718
PNG
(CHEMBL3921285)
Show SMILES CN1CCC[C@H]1COc1cc(cc(c1)[N+]([O-])=O)C#CCCCCO |r|
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1.20E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6Beta4


(Chick)
BDBM86240
PNG
(Alpha-Conotoxin MII | Gly-L-Cys(1)-L-Cys(2)-L-Ser-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
Show InChI InChI=1S/C67H103N23O22S4/c1-29(2)12-35-55(100)77-34(9-10-51(96)97)54(99)80-38(15-33-20-73-28-75-33)58(103)84-41(21-91)60(105)82-39(16-48(69)93)59(104)79-36(13-30(3)4)56(101)86-43(53(71)98)23-113-115-25-45-64(109)85-42(22-92)61(106)83-40(17-49(70)94)67(112)90-11-7-8-47(90)65(110)89-52(31(5)6)66(111)88-46(26-116-114-24-44(62(107)87-45)76-50(95)18-68)63(108)81-37(57(102)78-35)14-32-19-72-27-74-32/h19-20,27-31,34-47,52,91-92H,7-18,21-26,68H2,1-6H3,(H2,69,93)(H2,70,94)(H2,71,98)(H,72,74)(H,73,75)(H,76,95)(H,77,100)(H,78,102)(H,79,104)(H,80,99)(H,81,108)(H,82,105)(H,83,106)(H,84,103)(H,85,109)(H,86,101)(H,87,107)(H,88,111)(H,89,110)(H,96,97)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,52-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6Beta2


(Chick)
BDBM86240
PNG
(Alpha-Conotoxin MII | Gly-L-Cys(1)-L-Cys(2)-L-Ser-...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(O)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
Show InChI InChI=1S/C67H103N23O22S4/c1-29(2)12-35-55(100)77-34(9-10-51(96)97)54(99)80-38(15-33-20-73-28-75-33)58(103)84-41(21-91)60(105)82-39(16-48(69)93)59(104)79-36(13-30(3)4)56(101)86-43(53(71)98)23-113-115-25-45-64(109)85-42(22-92)61(106)83-40(17-49(70)94)67(112)90-11-7-8-47(90)65(110)89-52(31(5)6)66(111)88-46(26-116-114-24-44(62(107)87-45)76-50(95)18-68)63(108)81-37(57(102)78-35)14-32-19-72-27-74-32/h19-20,27-31,34-47,52,91-92H,7-18,21-26,68H2,1-6H3,(H2,69,93)(H2,70,94)(H2,71,98)(H,72,74)(H,73,75)(H,76,95)(H,77,100)(H,78,102)(H,79,104)(H,80,99)(H,81,108)(H,82,105)(H,83,106)(H,84,103)(H,85,109)(H,86,101)(H,87,107)(H,88,111)(H,89,110)(H,96,97)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,52-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50256280
PNG
((2R,2'S)-2-(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)py...)
Show SMILES C1CN[C@@H](C1)[C@@H]1COc2ccccc2O1 |r|
Show InChI InChI=1S/C12H15NO2/c1-2-6-11-10(5-1)14-8-12(15-11)9-4-3-7-13-9/h1-2,5-6,9,12-13H,3-4,7-8H2/t9-,12-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Università di Milano Pietro Pratesi

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAchR in rat brain cortex membrane


Bioorg Med Chem Lett 19: 854-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.002
BindingDB Entry DOI: 10.7270/Q29K4B2T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50256181
PNG
((5S,2'S)-5-(1-methyl-2-pyrrolidinyl)oxazolidinone ...)
Show SMILES CN1CCC[C@H]1[C@@H]1CNC(=O)O1 |r|
Show InChI InChI=1S/C8H14N2O2/c1-10-4-2-3-6(10)7-5-9-8(11)12-7/h6-7H,2-5H2,1H3,(H,9,11)/t6-,7-/m0/s1
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2.70E+3n/an/an/an/an/an/an/an/a



Università di Milano Pietro Pratesi

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAchR in rat brain cortex membrane


Bioorg Med Chem Lett 19: 854-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.002
BindingDB Entry DOI: 10.7270/Q29K4B2T
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6


(Chick)
BDBM86241
PNG
(CAS_23255-54-1 | Dihydro-Beta-erythroidine | NSC_3...)
Show SMILES COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1 |t:4,11|
Show InChI InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3
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2.80E+3n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6Beta2


(Chick)
BDBM86242
PNG
(CAS_64645 | NSC_64645 | Tubocurarine,d)
Show SMILES COc1cc2CC[N+](C)(C)C3Cc4ccc(O)c(Oc5cc6C(Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4
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+2
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3.09E+3n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50203722
PNG
(CHEMBL3924642)
Show SMILES CN1CCC[C@H]1COc1cc(O)cc(c1)C#CCCCCO |r|
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3.10E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50203715
PNG
(CHEMBL3917883)
Show SMILES CN1CCC[C@H]1COc1cccc(c1)C#CCCCCO |r|
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KEGG

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4.40E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation wi...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-3/beta-4 subunit


(Homo sapiens (Human))
BDBM50287850
PNG
((S)-2-(3-Methoxy-phenoxymethyl)-1-methyl-pyrrolidi...)
Show SMILES COc1cccc(OC[C@@H]2CCCN2C)c1
Show InChI InChI=1S/C13H19NO2/c1-14-8-4-5-11(14)10-16-13-7-3-6-12(9-13)15-2/h3,6-7,9,11H,4-5,8,10H2,1-2H3/t11-/m0/s1
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4.50E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]-epibatine from human alpha3beta4-nACHR expressed in HEK243 cell membranes preincubated for 5 mins followed by overnight incubati...


Bioorg Med Chem Lett 26: 5613-5617 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.078
BindingDB Entry DOI: 10.7270/Q2RJ4MFR
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6


(Chick)
BDBM86243
PNG
(CAS_17360 | MG624 | NSC_17360)
Show SMILES CC[N+](CC)(CC)CCOc1ccc(C=Cc2ccccc2)cc1 |w:14.13|
Show InChI InChI=1S/C22H30NO/c1-4-23(5-2,6-3)18-19-24-22-16-14-21(15-17-22)13-12-20-10-8-7-9-11-20/h7-17H,4-6,18-19H2,1-3H3/q+1
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4.52E+3n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6Beta4


(Chick)
BDBM86242
PNG
(CAS_64645 | NSC_64645 | Tubocurarine,d)
Show SMILES COc1cc2CC[N+](C)(C)C3Cc4ccc(O)c(Oc5cc6C(Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4
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+2
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6.90E+3n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6


(Chick)
BDBM86242
PNG
(CAS_64645 | NSC_64645 | Tubocurarine,d)
Show SMILES COc1cc2CC[N+](C)(C)C3Cc4ccc(O)c(Oc5cc6C(Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4
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+2
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7.70E+3n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
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