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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50041031   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088651
PNG
(4-[2-Chloro-5-((R)-pyrrolidin-3-yloxy)-pyridin-3-y...)
Show SMILES Clc1ncc(O[C@@H]2CCNC2)cc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C16H14ClN3O/c17-16-15(12-3-1-11(8-18)2-4-12)7-14(10-20-16)21-13-5-6-19-9-13/h1-4,7,10,13,19H,5-6,9H2/t13-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088636
PNG
(3-((R)-Pyrrolidin-3-yloxy)-pyridine | CHEMBL10260)
Show SMILES C1C[C@H](CN1)Oc1cccnc1
Show InChI InChI=1S/C9H12N2O/c1-2-8(6-10-4-1)12-9-3-5-11-7-9/h1-2,4,6,9,11H,3,5,7H2/t9-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088650
PNG
(2-Chloro-3-ethynyl-5-((R)-pyrrolidin-3-yloxy)-pyri...)
Show SMILES Clc1ncc(O[C@@H]2CCNC2)cc1C#C
Show InChI InChI=1S/C11H11ClN2O/c1-2-8-5-10(7-14-11(8)12)15-9-3-4-13-6-9/h1,5,7,9,13H,3-4,6H2/t9-/m1/s1
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n/an/a 46n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088630
PNG
(2-Chloro-3-(3-methoxy-phenyl)-5-((R)-pyrrolidin-3-...)
Show SMILES COc1cccc(c1)-c1cc(O[C@@H]2CCNC2)cnc1Cl
Show InChI InChI=1S/C16H17ClN2O2/c1-20-12-4-2-3-11(7-12)15-8-14(10-19-16(15)17)21-13-5-6-18-9-13/h2-4,7-8,10,13,18H,5-6,9H2,1H3/t13-/m1/s1
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n/an/a 58n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088637
PNG
(3-Ethynyl-5-((R)-pyrrolidin-3-yloxy)-pyridine | CH...)
Show SMILES C#Cc1cncc(O[C@@H]2CCNC2)c1
Show InChI InChI=1S/C11H12N2O/c1-2-9-5-11(8-13-6-9)14-10-3-4-12-7-10/h1,5-6,8,10,12H,3-4,7H2/t10-/m1/s1
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n/an/a 62n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088639
PNG
(2-Chloro-3-methyl-5-((R)-pyrrolidin-3-yloxy)-pyrid...)
Show SMILES Cc1cc(O[C@@H]2CCNC2)cnc1Cl
Show InChI InChI=1S/C10H13ClN2O/c1-7-4-9(6-13-10(7)11)14-8-2-3-12-5-8/h4,6,8,12H,2-3,5H2,1H3/t8-/m1/s1
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n/an/a 64n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088643
PNG
(2-Chloro-5-((R)-pyrrolidin-3-yloxy)-[3,4']bipyridi...)
Show SMILES Clc1ncc(O[C@@H]2CCNC2)cc1-c1ccncc1
Show InChI InChI=1S/C14H14ClN3O/c15-14-13(10-1-4-16-5-2-10)7-12(9-18-14)19-11-3-6-17-8-11/h1-2,4-5,7,9,11,17H,3,6,8H2/t11-/m1/s1
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n/an/a 65n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088634
PNG
(2-Chloro-3-phenyl-5-((R)-pyrrolidin-3-yloxy)-pyrid...)
Show SMILES Clc1ncc(O[C@@H]2CCNC2)cc1-c1ccccc1
Show InChI InChI=1S/C15H15ClN2O/c16-15-14(11-4-2-1-3-5-11)8-13(10-18-15)19-12-6-7-17-9-12/h1-5,8,10,12,17H,6-7,9H2/t12-/m1/s1
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n/an/a 75n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088632
PNG
(3-(1-Methyl-pyrrolidin-3-yloxy)-pyridine | CHEMBL1...)
Show SMILES CN1CCC(C1)Oc1cccnc1
Show InChI InChI=1S/C10H14N2O/c1-12-6-4-10(8-12)13-9-3-2-5-11-7-9/h2-3,5,7,10H,4,6,8H2,1H3
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n/an/a 92n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088648
PNG
(3-Bromo-2-chloro-5-((R)-pyrrolidin-3-yloxy)-pyridi...)
Show SMILES Clc1ncc(O[C@@H]2CCNC2)cc1Br
Show InChI InChI=1S/C9H10BrClN2O/c10-8-3-7(5-13-9(8)11)14-6-1-2-12-4-6/h3,5-6,12H,1-2,4H2/t6-/m1/s1
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n/an/a 94n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088631
PNG
(2-Chloro-3-(3-chloro-phenyl)-5-((R)-pyrrolidin-3-y...)
Show SMILES Clc1cccc(c1)-c1cc(O[C@@H]2CCNC2)cnc1Cl
Show InChI InChI=1S/C15H14Cl2N2O/c16-11-3-1-2-10(6-11)14-7-13(9-19-15(14)17)20-12-4-5-18-8-12/h1-3,6-7,9,12,18H,4-5,8H2/t12-/m1/s1
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n/an/a 103n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088641
PNG
(2-Chloro-5-((R)-pyrrolidin-3-yloxy)-3-vinyl-pyridi...)
Show SMILES Clc1ncc(O[C@@H]2CCNC2)cc1C=C
Show InChI InChI=1S/C11H13ClN2O/c1-2-8-5-10(7-14-11(8)12)15-9-3-4-13-6-9/h2,5,7,9,13H,1,3-4,6H2/t9-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088431
PNG
(3-(Piperidin-3-yloxy)-pyridine | 3-(piperidin-3-yl...)
Show SMILES C1CNCC(C1)Oc1cccnc1
Show InChI InChI=1S/C10H14N2O/c1-3-9(7-11-5-1)13-10-4-2-6-12-8-10/h1,3,5,7,10,12H,2,4,6,8H2
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n/an/a 204n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088442
PNG
(3-(Pyrrolidin-3-yloxy)-pyridine | 3-(pyrrolidin-3-...)
Show SMILES C1CC(CN1)Oc1cccnc1
Show InChI InChI=1S/C9H12N2O/c1-2-8(6-10-4-1)12-9-3-5-11-7-9/h1-2,4,6,9,11H,3,5,7H2
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n/an/a 209n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088644
PNG
(3-((S)-Pyrrolidin-3-yloxy)-pyridine | CHEMBL9957)
Show SMILES C1C[C@@H](CN1)Oc1cccnc1
Show InChI InChI=1S/C9H12N2O/c1-2-8(6-10-4-1)12-9-3-5-11-7-9/h1-2,4,6,9,11H,3,5,7H2/t9-/m0/s1
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n/an/a 449n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088645
PNG
(4-[5-((R)-Pyrrolidin-3-yloxy)-pyridin-3-yl]-benzon...)
Show SMILES N#Cc1ccc(cc1)-c1cncc(O[C@@H]2CCNC2)c1
Show InChI InChI=1S/C16H15N3O/c17-8-12-1-3-13(4-2-12)14-7-16(11-19-9-14)20-15-5-6-18-10-15/h1-4,7,9,11,15,18H,5-6,10H2/t15-/m1/s1
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n/an/a 544n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088646
PNG
(5-((R)-Pyrrolidin-3-yloxy)-[3,4']bipyridinyl | CHE...)
Show SMILES C1C[C@H](CN1)Oc1cncc(c1)-c1ccncc1
Show InChI InChI=1S/C14H15N3O/c1-4-15-5-2-11(1)12-7-14(10-17-8-12)18-13-3-6-16-9-13/h1-2,4-5,7-8,10,13,16H,3,6,9H2/t13-/m1/s1
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n/an/a 571n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088647
PNG
(3-((R)-Pyrrolidin-3-yloxy)-5-vinyl-pyridine | CHEM...)
Show SMILES C=Cc1cncc(O[C@@H]2CCNC2)c1
Show InChI InChI=1S/C11H14N2O/c1-2-9-5-11(8-13-6-9)14-10-3-4-12-7-10/h2,5-6,8,10,12H,1,3-4,7H2/t10-/m1/s1
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n/an/a 883n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088649
PNG
(3-(3-Chloro-phenyl)-5-((R)-pyrrolidin-3-yloxy)-pyr...)
Show SMILES Clc1cccc(c1)-c1cncc(O[C@@H]2CCNC2)c1
Show InChI InChI=1S/C15H15ClN2O/c16-13-3-1-2-11(6-13)12-7-15(10-18-8-12)19-14-4-5-17-9-14/h1-3,6-8,10,14,17H,4-5,9H2/t14-/m1/s1
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n/an/a 940n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088633
PNG
(3-(3-Methoxy-phenyl)-5-((R)-pyrrolidin-3-yloxy)-py...)
Show SMILES COc1cccc(c1)-c1cncc(O[C@@H]2CCNC2)c1
Show InChI InChI=1S/C16H18N2O2/c1-19-14-4-2-3-12(7-14)13-8-16(11-18-9-13)20-15-5-6-17-10-15/h2-4,7-9,11,15,17H,5-6,10H2,1H3/t15-/m1/s1
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n/an/a 1.12E+3n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088642
PNG
(3-Phenyl-5-((R)-pyrrolidin-3-yloxy)-pyridine | CHE...)
Show SMILES C1C[C@H](CN1)Oc1cncc(c1)-c1ccccc1
Show InChI InChI=1S/C15H16N2O/c1-2-4-12(5-3-1)13-8-15(11-17-9-13)18-14-6-7-16-10-14/h1-5,8-9,11,14,16H,6-7,10H2/t14-/m1/s1
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n/an/a 1.82E+3n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088640
PNG
(3-(1-Isopropyl-pyrrolidin-3-yloxy)-pyridine | CHEM...)
Show SMILES CC(C)N1CCC(C1)Oc1cccnc1
Show InChI InChI=1S/C12H18N2O/c1-10(2)14-7-5-12(9-14)15-11-4-3-6-13-8-11/h3-4,6,8,10,12H,5,7,9H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088635
PNG
(3-(1-Ethyl-pyrrolidin-3-yloxy)-pyridine | CHEMBL10...)
Show SMILES CCN1CCC(C1)Oc1cccnc1
Show InChI InChI=1S/C11H16N2O/c1-2-13-7-5-11(9-13)14-10-4-3-6-12-8-10/h3-4,6,8,11H,2,5,7,9H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))
BDBM50088638
PNG
(3-(Azetidin-3-yloxy)-pyridine | CHEMBL10351)
Show SMILES C1NCC1Oc1cccnc1
Show InChI InChI=1S/C8H10N2O/c1-2-7(4-9-3-1)11-8-5-10-6-8/h1-4,8,10H,5-6H2
PDB
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CHEMBL
MCE
PC cid
PC sid
UniChem

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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



R.W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated for binding affinity towards nicotinic acetylcholine receptor alpha4-beta2


Bioorg Med Chem Lett 10: 1063-6 (2000)


BindingDB Entry DOI: 10.7270/Q2PK0HBC
More data for this
Ligand-Target Pair