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PubMed code 11354387

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
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-3/beta-2


(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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 1n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for Nicotinic acetylcholine receptor alpha4-beta2 tested by analogue-induced inhibition of [3H]NIC binding to rat striatal membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))		BDBM50366779
PNG
(METHYLLYCACONITINE)
Show SMILES CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@H]14 |r,wU:4.4,48.54,44.48,42.46,36.39,39.43,wD:28.52,35.36,31.32,29.31,47.50,25.27,32.34,TLB:23:4:28:44.42,4:47:36.29.35:48,1:2:28:44.42,45:44:36.29.35:48,44:47:24.23.25:3.48.2,42:36:32:29.30,THB:37:36:32:29.30,40:39:32:29.30,5:4:28:44.42,(5.29,-1.99,;6.48,-1.02,;7.91,-1.57,;7.91,-4.71,;8.6,-3.19,;9.67,-4.27,;9.27,-5.75,;10.35,-6.84,;11.83,-6.45,;9.94,-8.32,;8.46,-8.7,;8.06,-10.18,;9.14,-11.27,;10.63,-10.87,;11.02,-9.39,;12.51,-8.99,;13.7,-9.95,;13.62,-11.48,;14.98,-9.12,;14.58,-7.64,;15.55,-6.45,;13.05,-7.56,;11.52,-7.55,;7.27,-2.43,;7.27,-.88,;8.6,-.11,;8.59,1.42,;7.27,2.19,;9.93,-.88,;11.13,.09,;10.97,1.62,;12.38,2.24,;13.41,1.1,;17.14,1.1,;17.91,-.25,;12.64,-.24,;13.31,-1.62,;14.39,-2.7,;15.18,-1.64,;15.11,2.18,;16.19,3.26,;15.8,4.74,;12.66,-3.02,;13.74,-4.1,;11.15,-3.38,;10.82,-4.87,;12.29,-5.26,;9.94,-2.42,;9.88,1.15,)|
Show InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3/t21-,22-,24+,25+,27-,28+,29-,30+,33-,34+,35-,36+,37+/m1/s1
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 2.30n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for Nicotinic acetylcholine receptor alpha4-beta2 tested by analogue-induced inhibition of [3H]NIC binding to rat striatal membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM50099560
PNG
(CHEMBL282473 | boron-containing nicotine analogue)
Show SMILES CN1CCC[C@H]1c1ccc[n+]([BH2-]C#N)c1
Show InChI InChI=1S/C11H16BN3/c1-14-6-3-5-11(14)10-4-2-7-15(8-10)12-9-13/h2,4,7-8,11H,3,5-6,12H2,1H3/t11-/m0/s1
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 41n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))		BDBM50035415
PNG
((S)-1'-demethylnicotine | 1'-demethyl nicotine | 3...)
Show SMILES C1CN[C@@H](C1)c1cccnc1
Show InChI InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1
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 47n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for Nicotinic acetylcholine receptor alpha4-beta2 tested by analogue-induced inhibition of [3H]NIC binding to rat striatal membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))		BDBM50099558
PNG
((3aS,9bR)-2,3,3a,4,5,9b-Hexahydro-1H-pyrrolo[3,2-h...)
Show SMILES C1C[C@@H]2CCc3ccncc3[C@@H]2N1
Show InChI InChI=1S/C11H14N2/c1-2-9-4-6-13-11(9)10-7-12-5-3-8(1)10/h3,5,7,9,11,13H,1-2,4,6H2/t9-,11+/m0/s1
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 220n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for Nicotinic acetylcholine receptor alpha4-beta2 tested by analogue-induced inhibition of [3H]NIC binding to rat striatal membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))		BDBM50099562
PNG
((3aS,9bR)-1-Methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrr...)
Show SMILES CN1CC[C@@H]2CCc3ccncc3[C@H]12
Show InChI InChI=1S/C12H16N2/c1-14-7-5-10-3-2-9-4-6-13-8-11(9)12(10)14/h4,6,8,10,12H,2-3,5,7H2,1H3/t10-,12+/m0/s1
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 400n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for Nicotinic acetylcholine receptor alpha4-beta2 tested by analogue-induced inhibition of [3H]NIC binding to rat striatal membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM50099562
PNG
((3aS,9bR)-1-Methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrr...)
Show SMILES CN1CC[C@@H]2CCc3ccncc3[C@H]12
Show InChI InChI=1S/C12H16N2/c1-14-7-5-10-3-2-9-4-6-13-8-11(9)12(10)14/h4,6,8,10,12H,2-3,5,7H2,1H3/t10-,12+/m0/s1
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 590n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM50099563
PNG
(CHEMBL21553 | boron-containing nicotine analogue)
Show SMILES CN1CC[C@@H]2CCc3cc[n+]([BH2-]C#N)cc3[C@H]12
Show InChI InChI=1S/C13H18BN3/c1-16-6-4-11-3-2-10-5-7-17(14-9-15)8-12(10)13(11)16/h5,7-8,11,13H,2-4,6,14H2,1H3/t11-,13+/m0/s1
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 600n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(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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 770n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM50035415
PNG
((S)-1'-demethylnicotine | 1'-demethyl nicotine | 3...)
Show SMILES C1CN[C@@H](C1)c1cccnc1
Show InChI InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1
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 1.34E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM50366779
PNG
(METHYLLYCACONITINE)
Show SMILES CCN1C[C@]2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@H]14 |r,wU:4.4,48.54,44.48,42.46,36.39,39.43,wD:28.52,35.36,31.32,29.31,47.50,25.27,32.34,TLB:23:4:28:44.42,4:47:36.29.35:48,1:2:28:44.42,45:44:36.29.35:48,44:47:24.23.25:3.48.2,42:36:32:29.30,THB:37:36:32:29.30,40:39:32:29.30,5:4:28:44.42,(5.29,-1.99,;6.48,-1.02,;7.91,-1.57,;7.91,-4.71,;8.6,-3.19,;9.67,-4.27,;9.27,-5.75,;10.35,-6.84,;11.83,-6.45,;9.94,-8.32,;8.46,-8.7,;8.06,-10.18,;9.14,-11.27,;10.63,-10.87,;11.02,-9.39,;12.51,-8.99,;13.7,-9.95,;13.62,-11.48,;14.98,-9.12,;14.58,-7.64,;15.55,-6.45,;13.05,-7.56,;11.52,-7.55,;7.27,-2.43,;7.27,-.88,;8.6,-.11,;8.59,1.42,;7.27,2.19,;9.93,-.88,;11.13,.09,;10.97,1.62,;12.38,2.24,;13.41,1.1,;17.14,1.1,;17.91,-.25,;12.64,-.24,;13.31,-1.62,;14.39,-2.7,;15.18,-1.64,;15.11,2.18,;16.19,3.26,;15.8,4.74,;12.66,-3.02,;13.74,-4.1,;11.15,-3.38,;10.82,-4.87,;12.29,-5.26,;9.94,-2.42,;9.88,1.15,)|
Show InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,14,21-22,24-25,27-30,33,40-41,43-44H,7,12-13,15-18H2,1-6H3/t21-,22-,24+,25+,27-,28+,29-,30+,33-,34+,35-,36+,37+/m1/s1
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 1.56E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))		BDBM50099563
PNG
(CHEMBL21553 | boron-containing nicotine analogue)
Show SMILES CN1CC[C@@H]2CCc3cc[n+]([BH2-]C#N)cc3[C@H]12
Show InChI InChI=1S/C13H18BN3/c1-16-6-4-11-3-2-10-5-7-17(14-9-15)8-12(10)13(11)16/h5,7-8,11,13H,2-4,6,14H2,1H3/t11-,13+/m0/s1
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 2.40E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for Nicotinic acetylcholine receptor alpha4-beta2 tested by analogue-induced inhibition of [3H]NIC binding to rat striatal membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))		BDBM50099559
PNG
((3aR,9bS)-2,3,3a,4,5,9b-Hexahydro-1H-pyrrolo[2,3-f...)
Show SMILES C1C[C@H]2CCc3ncccc3[C@H]2N1
Show InChI InChI=1S/C11H14N2/c1-2-9-10(12-6-1)4-3-8-5-7-13-11(8)9/h1-2,6,8,11,13H,3-5,7H2/t8-,11+/m1/s1
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 1.05E+4n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for Nicotinic acetylcholine receptor alpha4-beta2 tested by analogue-induced inhibition of [3H]NIC binding to rat striatal membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))		BDBM50099564
PNG
((3aR,9bS)-1-Methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrr...)
Show SMILES CN1CC[C@H]2CCc3ncccc3[C@@H]12
Show InChI InChI=1S/C12H16N2/c1-14-8-6-9-4-5-11-10(12(9)14)3-2-7-13-11/h2-3,7,9,12H,4-6,8H2,1H3/t9-,12+/m1/s1
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 1.22E+4n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for Nicotinic acetylcholine receptor alpha4-beta2 tested by analogue-induced inhibition of [3H]NIC binding to rat striatal membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))		BDBM50099560
PNG
(CHEMBL282473 | boron-containing nicotine analogue)
Show SMILES CN1CCC[C@H]1c1ccc[n+]([BH2-]C#N)c1
Show InChI InChI=1S/C11H16BN3/c1-14-6-3-5-11(14)10-4-2-7-15(8-10)12-9-13/h2,4,7-8,11H,3,5-6,12H2,1H3/t11-/m0/s1
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 1.52E+4n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for Nicotinic acetylcholine receptor alpha4-beta2 tested by analogue-induced inhibition of [3H]NIC binding to rat striatal membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM50099558
PNG
((3aS,9bR)-2,3,3a,4,5,9b-Hexahydro-1H-pyrrolo[3,2-h...)
Show SMILES C1C[C@@H]2CCc3ccncc3[C@@H]2N1
Show InChI InChI=1S/C11H14N2/c1-2-9-4-6-13-11(9)10-7-12-5-3-8(1)10/h3,5,7,9,11,13H,1-2,4,6H2/t9-,11+/m0/s1
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 2.02E+4n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM50099561
PNG
(CHEMBL277416 | boron-containing nicotine analogue)
Show SMILES CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@@H]12
Show InChI InChI=1S/C13H18BN3/c1-16-8-6-10-4-5-12-11(13(10)16)3-2-7-17(12)14-9-15/h2-3,7,10,13H,4-6,8,14H2,1H3/t10-,13+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-2


(Rattus norvegicus (Rat))		BDBM50099561
PNG
(CHEMBL277416 | boron-containing nicotine analogue)
Show SMILES CN1CC[C@H]2CCc3c(ccc[n+]3[BH2-]C#N)[C@@H]12
Show InChI InChI=1S/C13H18BN3/c1-16-8-6-10-4-5-12-11(13(10)16)3-2-7-17(12)14-9-15/h2-3,7,10,13H,4-6,8,14H2,1H3/t10-,13+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for Nicotinic acetylcholine receptor alpha4-beta2 tested by analogue-induced inhibition of [3H]NIC binding to rat striatal membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM50099564
PNG
((3aR,9bS)-1-Methyl-2,3,3a,4,5,9b-hexahydro-1H-pyrr...)
Show SMILES CN1CC[C@H]2CCc3ncccc3[C@@H]12
Show InChI InChI=1S/C12H16N2/c1-14-8-6-9-4-5-11-10(12(9)14)3-2-7-13-11/h2-3,7,9,12H,4-6,8H2,1H3/t9-,12+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM50099559
PNG
((3aR,9bS)-2,3,3a,4,5,9b-Hexahydro-1H-pyrrolo[2,3-f...)
Show SMILES C1C[C@H]2CCc3ncccc3[C@H]2N1
Show InChI InChI=1S/C11H14N2/c1-2-9-10(12-6-1)4-3-8-5-7-13-11(8)9/h1-2,6,8,11,13H,3-5,7H2/t8-,11+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determined by inhibition of [3H]-MLA binding to rat brain membranes

Bioorg Med Chem Lett 11: 1245-8 (2001)


BindingDB Entry DOI: 10.7270/Q2RF5VKS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%