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Compile Data Set for Download or QSAR

Found 41 hits with Last Name = 'vailati' 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


(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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2n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [3H]-epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50035398
PNG
((S)-1-Methyl-2-(3-methyl-isoxazol-5-yl)-pyrrolidin...)
Show SMILES CN1CCC[C@H]1c1cc(C)no1 |r|
Show InChI InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
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20n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [3H]-epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
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
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
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
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 protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50155639
PNG
(Acetaldehyde O-((S)-1-methyl-pyrrolidin-2-ylmethyl...)
Show SMILES C\C=N/OC[C@@H]1CCCN1C
Show InChI InChI=1S/C8H16N2O/c1-3-9-11-7-8-5-4-6-10(8)2/h3,8H,4-7H2,1-2H3/b9-3-/t8-/m0/s1
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330n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [3H]-epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
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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460n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-alpha Bungarotoxin binding to alpha 7 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
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))
BDBM50155637
PNG
(CHEMBL186295 | Propan-2-one O-((S)-1-methyl-pyrrol...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]\[#7]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C9H18N2O/c1-8(2)10-12-7-9-5-4-6-11(9)3/h9H,4-7H2,1-3H3/t9-/m0/s1
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520n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [3H]-epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50035398
PNG
((S)-1-Methyl-2-(3-methyl-isoxazol-5-yl)-pyrrolidin...)
Show SMILES CN1CCC[C@H]1c1cc(C)no1 |r|
Show InChI InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-alpha Bungarotoxin binding to alpha 7 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50155635
PNG
((S)-1-Methyl-pyrrolidine-2-carbaldehyde O-isopropy...)
Show SMILES CC(C)O\N=C\[C@@H]1CCCN1C
Show InChI InChI=1S/C9H18N2O/c1-8(2)12-10-7-9-5-4-6-11(9)3/h7-9H,4-6H2,1-3H3/b10-7+/t9-/m0/s1
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1.52E+3n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [3H]-epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50155643
PNG
((S)-1-Methyl-pyrrolidine-2-carbaldehyde O-isopropy...)
Show SMILES CC(C)O\N=C/[C@@H]1CCCN1C
Show InChI InChI=1S/C9H18N2O/c1-8(2)12-10-7-9-5-4-6-11(9)3/h7-9H,4-6H2,1-3H3/b10-7-/t9-/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [3H]-epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
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
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 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
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
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50155642
PNG
((R)-1-Methyl-pyrrolidine-2-carbaldehyde O-isopropy...)
Show SMILES CC(C)O\N=C\[C@H]1CCCN1C
Show InChI InChI=1S/C9H18N2O/c1-8(2)12-10-7-9-5-4-6-11(9)3/h7-9H,4-6H2,1-3H3/b10-7+/t9-/m1/s1
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5.50E+3n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [3H]-epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50155634
PNG
(Acetaldehyde O-((R)-1-methyl-pyrrolidin-2-ylmethyl...)
Show SMILES C\C=N/OC[C@H]1CCCN1C
Show InChI InChI=1S/C8H16N2O/c1-3-9-11-7-8-5-4-6-10(8)2/h3,8H,4-7H2,1-2H3/b9-3-/t8-/m1/s1
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5.79E+3n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [3H]-epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
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
Cholinergic, Nicotinic Alpha6Beta4


(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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9.20E+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)
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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>1.00E+4n/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)
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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>1.00E+4n/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)
BDBM50038416
PNG
((1,6-trimethyl ammonium)hexane; dibromide | CHEMBL...)
Show SMILES C[N+](C)(C)CCCCCC[N+](C)(C)C
Show InChI InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2
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>1.00E+4n/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)
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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>1.00E+4n/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)
BDBM50038416
PNG
((1,6-trimethyl ammonium)hexane; dibromide | CHEMBL...)
Show SMILES C[N+](C)(C)CCCCCC[N+](C)(C)C
Show InChI InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2
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>1.00E+4n/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)
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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>1.00E+4n/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)
BDBM50038416
PNG
((1,6-trimethyl ammonium)hexane; dibromide | CHEMBL...)
Show SMILES C[N+](C)(C)CCCCCC[N+](C)(C)C
Show InChI InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2
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>1.00E+4n/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))
BDBM50155636
PNG
((R)-1-Methyl-pyrrolidine-2-carbaldehyde O-isopropy...)
Show SMILES CC(C)O\N=C/[C@H]1CCCN1C
Show InChI InChI=1S/C9H18N2O/c1-8(2)12-10-7-9-5-4-6-11(9)3/h7-9H,4-6H2,1-3H3/b10-7-/t9-/m1/s1
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1.45E+4n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [3H]-epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50155640
PNG
(CHEMBL187098 | Propan-2-one O-((R)-1-methyl-pyrrol...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6]-[#8]\[#7]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C9H18N2O/c1-8(2)10-12-7-9-5-4-6-11(9)3/h9H,4-7H2,1-3H3/t9-/m1/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [3H]-epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50155642
PNG
((R)-1-Methyl-pyrrolidine-2-carbaldehyde O-isopropy...)
Show SMILES CC(C)O\N=C\[C@H]1CCCN1C
Show InChI InChI=1S/C9H18N2O/c1-8(2)12-10-7-9-5-4-6-11(9)3/h7-9H,4-6H2,1-3H3/b10-7+/t9-/m1/s1
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4.70E+4n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-alpha Bungarotoxin binding to alpha 7 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50155637
PNG
(CHEMBL186295 | Propan-2-one O-((S)-1-methyl-pyrrol...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#8]\[#7]=[#6](\[#6])-[#6]
Show InChI InChI=1S/C9H18N2O/c1-8(2)10-12-7-9-5-4-6-11(9)3/h9H,4-7H2,1-3H3/t9-/m0/s1
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4.90E+4n/an/an/an/an/an/an/an/a



Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-alpha Bungarotoxin binding to alpha 7 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50155641
PNG
(CHEMBL365474 | Propan-2-one O-((R)-1-methyl-piperi...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#6]-1)-[#8]\[#7]=[#6](/[#6])-[#6]
Show InChI InChI=1S/C9H18N2O/c1-8(2)10-12-9-5-4-6-11(3)7-9/h9H,4-7H2,1-3H3/t9-/m1/s1
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Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [3H]-epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50155639
PNG
(Acetaldehyde O-((S)-1-methyl-pyrrolidin-2-ylmethyl...)
Show SMILES C\C=N/OC[C@@H]1CCCN1C
Show InChI InChI=1S/C8H16N2O/c1-3-9-11-7-8-5-4-6-10(8)2/h3,8H,4-7H2,1-2H3/b9-3-/t8-/m0/s1
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Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-alpha Bungarotoxin binding to alpha 7 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50155635
PNG
((S)-1-Methyl-pyrrolidine-2-carbaldehyde O-isopropy...)
Show SMILES CC(C)O\N=C\[C@@H]1CCCN1C
Show InChI InChI=1S/C9H18N2O/c1-8(2)12-10-7-9-5-4-6-11(9)3/h7-9H,4-6H2,1-3H3/b10-7+/t9-/m0/s1
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Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [125 I]-alpha Bungarotoxin binding to alpha 7 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50155638
PNG
(CHEMBL185926 | Propan-2-one O-((S)-1-methyl-piperi...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#6]-1)-[#8]\[#7]=[#6](/[#6])-[#6]
Show InChI InChI=1S/C9H18N2O/c1-8(2)10-12-9-5-4-6-11(3)7-9/h9H,4-7H2,1-3H3/t9-/m0/s1
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Università di Milano

Curated by ChEMBL


Assay Description
Inhibition of [3H]-epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes


Bioorg Med Chem Lett 14: 5827-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.044
BindingDB Entry DOI: 10.7270/Q2B56J7G
More data for this
Ligand-Target Pair