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Compile Data Set for Download or QSAR

Found 4127 hits with Last Name = 'huang' and Initial = 'p'   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50154364
PNG
((6R,10bS)-6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10...)
Show SMILES CSc1ccc(cc1)[C@H]1CN2CCC[C@H]2c2ccccc12
Show InChI InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m1/s1
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 0.00900n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells

J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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 0.0100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells

J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50150028
PNG
((5R,6R)-1-Benzoyl-5-benzyl-6-hydroxy-2,4-bis-(4-hy...)
Show SMILES O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1)C(=O)c1ccccc1
Show InChI InChI=1S/C32H31N3O5/c36-27-15-11-24(12-16-27)20-33-29(19-23-7-3-1-4-8-23)30(38)22-34(31(39)26-9-5-2-6-10-26)35(32(33)40)21-25-13-17-28(37)18-14-25/h1-18,29-30,36-38H,19-22H2/t29-,30-/m1/s1
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 0.0100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease

Bioorg Med Chem Lett 14: 4075-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.036
BindingDB Entry DOI: 10.7270/Q25B01ZK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450717
PNG
(CHEMBL317087)
Show SMILES Clc1ncc(OC[C@@H]2CCN2)cc1Br
Show InChI InChI=1S/C9H10BrClN2O/c10-8-3-7(4-13-9(8)11)14-5-6-1-2-12-6/h3-4,6,12H,1-2,5H2/t6-/m0/s1
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 0.0150n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450726
PNG
(CHEMBL407258)
Show SMILES Brc1ccc(OC[C@@H]2CCN2)cn1
Show InChI InChI=1S/C9H11BrN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1
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 0.0210n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450734
PNG
(CHEMBL318869)
Show SMILES Clc1ncc(OC[C@@H]2CCN2)cc1-c1ccccc1
Show InChI InChI=1S/C15H15ClN2O/c16-15-14(11-4-2-1-3-5-11)8-13(9-18-15)19-10-12-6-7-17-12/h1-5,8-9,12,17H,6-7,10H2/t12-/m0/s1
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 0.0220n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450710
PNG
(CHEMBL97555)
Show SMILES Clc1cc(OC[C@@H]2CCN2)cnc1Cl
Show InChI InChI=1S/C9H10Cl2N2O/c10-8-3-7(4-13-9(8)11)14-5-6-1-2-12-6/h3-4,6,12H,1-2,5H2/t6-/m0/s1
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 0.0230n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM86549
PNG
(CAS_213055 | NSC_213055 | TRK-820)
Show SMILES CN(C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45)C(=O)C=Cc1ccoc1 |w:28.33,TLB:4:5:8.9.25:18.19.20,6:5:8.9.25:18.19.20|
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3
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 0.0250n/an/an/an/an/an/an/an/a



Temple University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 312: 220-30 (2005)


Article DOI: 10.1124/jpet.104.073668
BindingDB Entry DOI: 10.7270/Q26T0K6G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450720
PNG
(CHEMBL94683)
Show SMILES N#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C10H11N3O/c11-4-8-3-10(6-12-5-8)14-7-9-1-2-13-9/h3,5-6,9,13H,1-2,7H2/t9-/m0/s1
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 0.0250n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50183266
PNG
(Anquil | Benperidol | Benquil | MCN-JR-4584 | R-45...)
Show SMILES Oc1nc2ccccc2n1C1CCN(CCCC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
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 0.0270n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D2 receptor by radioligand displacement assay

Bioorg Med Chem 24: 3671-9 (2016)


Article DOI: 10.1016/j.bmc.2016.06.011
BindingDB Entry DOI: 10.7270/Q2W66NPV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450713
PNG
(CHEMBL96837)
Show SMILES CCCc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C12H18N2O/c1-2-3-10-6-12(8-13-7-10)15-9-11-4-5-14-11/h6-8,11,14H,2-5,9H2,1H3/t11-/m0/s1
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 0.0390n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450712
PNG
(CHEMBL96604)
Show SMILES CCOc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C11H16N2O2/c1-2-14-10-5-11(7-12-6-10)15-8-9-3-4-13-9/h5-7,9,13H,2-4,8H2,1H3/t9-/m0/s1
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 0.0390n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50369433
PNG
(CHEMBL1202108)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#5](-[#8])-[#8] |r|
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17-,18?/m1/s1
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 0.0400n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity to purified human coagulation factor Xa (FXa)

J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50062641
PNG
(5-((R)-1-Azetidin-2-ylmethoxy)-2-chloro-pyridine |...)
Show SMILES Clc1ccc(OC[C@H]2CCN2)cn1 |r|
Show InChI InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1
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 0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50062639
PNG
(5-((S)-1-Azetidin-2-ylmethoxy)-2-chloro-pyridine |...)
Show SMILES Clc1ccc(OC[C@@H]2CCN2)cn1
Show InChI InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1
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 0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450723
PNG
(CHEMBL95113)
Show SMILES Clc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C9H11ClN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1
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 0.0420n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50369433
PNG
(CHEMBL1202108)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#5](-[#8])-[#8] |r|
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17-,18?/m1/s1
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 0.0450n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The binding affinity towards thrombin obtained from human purified enzymes.

J Med Chem 42: 2752-9 (1999)


Article DOI: 10.1021/jm980405i
BindingDB Entry DOI: 10.7270/Q28P616C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50062262
PNG
(2-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCN2C(c3ccc(cc3C2=O)[N+]([O-])=O)c2ccccc2)CC1
Show InChI InChI=1S/C27H28N4O4/c1-35-25-10-6-5-9-24(25)29-16-13-28(14-17-29)15-18-30-26(20-7-3-2-4-8-20)22-12-11-21(31(33)34)19-23(22)27(30)32/h2-12,19,26H,13-18H2,1H3
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 0.0450n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.

J Med Chem 41: 157-66 (1998)


Article DOI: 10.1021/jm970296s
BindingDB Entry DOI: 10.7270/Q2TX3DH6
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50072110
PNG
(3-((S)-1-Azetidin-2-ylmethoxy)-5-phenyl-pyridine |...)
Show SMILES C(Oc1cncc(c1)-c1ccccc1)[C@@H]1CCN1
Show InChI InChI=1S/C15H16N2O/c1-2-4-12(5-3-1)13-8-15(10-16-9-13)18-11-14-6-7-17-14/h1-5,8-10,14,17H,6-7,11H2/t14-/m0/s1
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 0.0460n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450728
PNG
(CHEMBL96431)
Show SMILES Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C10H14N2O/c1-8-4-10(6-11-5-8)13-7-9-2-3-12-9/h4-6,9,12H,2-3,7H2,1H3/t9-/m0/s1
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 0.0470n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50066788
PNG
((S)-3-(azetidin-2-ylmethoxy)-2-fluoropyridine | 3-...)
Show SMILES Fc1ncccc1OC[C@@H]1CCN1
Show InChI InChI=1S/C9H11FN2O/c10-9-8(2-1-4-12-9)13-6-7-3-5-11-7/h1-2,4,7,11H,3,5-6H2/t7-/m0/s1
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 0.0480n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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 0.0520n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450718
PNG
(CHEMBL94670)
Show SMILES Cc1ccc(OC[C@H]2CCN2)cn1
Show InChI InChI=1S/C10H14N2O/c1-8-2-3-10(6-12-8)13-7-9-4-5-11-9/h2-3,6,9,11H,4-5,7H2,1H3/t9-/m1/s1
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 0.0530n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450719
PNG
(CHEMBL318121)
Show SMILES Fc1ccc(OC[C@@H]2CCN2)cn1
Show InChI InChI=1S/C9H11FN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1
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 0.0570n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450729
PNG
(CHEMBL94877)
Show SMILES Cc1ccc(OC[C@@H]2CCN2)cn1
Show InChI InChI=1S/C10H14N2O/c1-8-2-3-10(6-12-8)13-7-9-4-5-11-9/h2-3,6,9,11H,4-5,7H2,1H3/t9-/m0/s1
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 0.0570n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450748
PNG
(CHEMBL446410)
Show SMILES Fc1ccc(OC[C@H]2CCN2)cn1
Show InChI InChI=1S/C9H11FN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1
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 0.0660n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))		BDBM50183266
PNG
(Anquil | Benperidol | Benquil | MCN-JR-4584 | R-45...)
Show SMILES Oc1nc2ccccc2n1C1CCN(CCCC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
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 0.0660n/an/an/an/an/an/an/an/a



Florida A&M University

Curated by ChEMBL


Assay Description
Binding affinity to human dopamine D4 receptor by radioligand displacement assay

Bioorg Med Chem 24: 3671-9 (2016)


Article DOI: 10.1016/j.bmc.2016.06.011
BindingDB Entry DOI: 10.7270/Q2W66NPV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50062268
PNG
(6-Iodo-2-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-...)
Show SMILES COc1ccccc1N1CCN(CCN2C(c3ccc(I)cc3C2=O)c2ccccc2)CC1
Show InChI InChI=1S/C27H28IN3O2/c1-33-25-10-6-5-9-24(25)30-16-13-29(14-17-30)15-18-31-26(20-7-3-2-4-8-20)22-12-11-21(28)19-23(22)27(31)32/h2-12,19,26H,13-18H2,1H3
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 0.0690n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.

J Med Chem 41: 157-66 (1998)


Article DOI: 10.1021/jm970296s
BindingDB Entry DOI: 10.7270/Q2TX3DH6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))		BDBM50062268
PNG
(6-Iodo-2-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-...)
Show SMILES COc1ccccc1N1CCN(CCN2C(c3ccc(I)cc3C2=O)c2ccccc2)CC1
Show InChI InChI=1S/C27H28IN3O2/c1-33-25-10-6-5-9-24(25)30-16-13-29(14-17-30)15-18-31-26(20-7-3-2-4-8-20)22-12-11-21(28)19-23(22)27(31)32/h2-12,19,26H,13-18H2,1H3
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 0.0690n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.

J Med Chem 41: 157-66 (1998)


Article DOI: 10.1021/jm970296s
BindingDB Entry DOI: 10.7270/Q2TX3DH6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM192
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxyp...)
Show SMILES O[C@@H]1CN(Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C32H33N3O4/c36-28-15-11-26(12-16-28)21-34-30(19-24-7-3-1-4-8-24)31(38)23-33(20-25-9-5-2-6-10-25)35(32(34)39)22-27-13-17-29(37)18-14-27/h1-18,30-31,36-38H,19-23H2/t30-,31-/m1/s1
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 0.0700n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease

Bioorg Med Chem Lett 14: 4075-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.036
BindingDB Entry DOI: 10.7270/Q25B01ZK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM86549
PNG
(CAS_213055 | NSC_213055 | TRK-820)
Show SMILES CN(C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45)C(=O)C=Cc1ccoc1 |w:28.33,TLB:4:5:8.9.25:18.19.20,6:5:8.9.25:18.19.20|
Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3
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 0.0750n/an/an/an/an/an/an/an/a



Temple University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 312: 220-30 (2005)


Article DOI: 10.1124/jpet.104.073668
BindingDB Entry DOI: 10.7270/Q26T0K6G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450743
PNG
(CHEMBL96527)
Show SMILES Fc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C9H11FN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1
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 0.0760n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450738
PNG
(CHEMBL94207)
Show SMILES Nc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C9H13N3O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6,10H2/t8-/m0/s1
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 0.0820n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450724
PNG
(CHEMBL95128)
Show SMILES Oc1cncc(OC[C@H]2CCN2)c1
Show InChI InChI=1S/C9H12N2O2/c12-8-3-9(5-10-4-8)13-6-7-1-2-11-7/h3-5,7,11-12H,1-2,6H2/t7-/m1/s1
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 0.0880n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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 0.0900n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells

J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450715
PNG
(CHEMBL96370)
Show SMILES CCc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C11H16N2O/c1-2-9-5-11(7-12-6-9)14-8-10-3-4-13-10/h5-7,10,13H,2-4,8H2,1H3/t10-/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))		BDBM50073585
PNG
(CHEMBL3408945 | US10358436, Example A102 | US99078...)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
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 0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP

J Med Chem 58: 147-69 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50101410
PNG
((trans,trans)-1-bromo-2,5-bis-(3-hydroxycarbonyl-4...)
Show SMILES OC(=O)c1cc(\C=C\c2ccc(\C=C\c3ccc(O)c(c3)C(O)=O)c(Br)c2)ccc1O
Show InChI InChI=1S/C24H17BrO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1+,7-3+
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 0.110n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain

J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50154366
PNG
(CHEMBL183470 | [2-(2-Dimethylaminomethyl-phenoxy)-...)
Show SMILES CN(C)Cc1ccccc1Oc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INO2/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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 0.120n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter expresed in LCK PK1 cells

J Med Chem 47: 5258-64 (2004)


Article DOI: 10.1021/jm049917p
BindingDB Entry DOI: 10.7270/Q2QJ7GRZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50107697
PNG
(1-[4-(1-methyl-1,2,3,6-tetrahydro-5-pyridinyl)-1,2...)
Show SMILES CN1CCC=C(C1)c1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:33|
Show InChI InChI=1S/C24H36N6O5S2/c1-29-7-3-5-19(17-29)21-23(27-36-25-21)34-15-13-32-11-9-31-10-12-33-14-16-35-24-22(26-37-28-24)20-6-4-8-30(2)18-20/h5-6H,3-4,7-18H2,1-2H3
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 0.120n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by diaplacing [3H]-(R)-QNB radioligand.

J Med Chem 44: 4563-76 (2001)


BindingDB Entry DOI: 10.7270/Q2765DN7
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450747
PNG
(CHEMBL95132)
Show SMILES Clc1cncc(OC[C@H]2CCN2)c1
Show InChI InChI=1S/C9H11ClN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m1/s1
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 0.120n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50101411
PNG
(5-[2-bromo-4-(3-carboxy-4-hydroxyphenethyl)pheneth...)
Show SMILES OC(=O)c1cc(\C=C/c2ccc(\C=C/c3ccc(O)c(c3)C(O)=O)c(Br)c2)ccc1O
Show InChI InChI=1S/C24H17BrO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1-,7-3-
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 0.130n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain

J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50100131
PNG
(5-(Biphenyl-4-ylazo)-bis (2-hydroxy-benzoic acid)(...)
Show SMILES OC(=O)c1cc(ccc1O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1ccc(O)c(c1)C(O)=O |w:25.28,11.12|
Show InChI InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)
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 0.140n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of [125I]-IMSB to amyloid beta in brain

J Med Chem 44: 2270-5 (2001)


BindingDB Entry DOI: 10.7270/Q22J6B4Z
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50100131
PNG
(5-(Biphenyl-4-ylazo)-bis (2-hydroxy-benzoic acid)(...)
Show SMILES OC(=O)c1cc(ccc1O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1ccc(O)c(c1)C(O)=O |w:25.28,11.12|
Show InChI InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)
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 0.140n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB

J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450737
PNG
(CHEMBL97314)
Show SMILES Cc1cncc(OC[C@H]2CCN2)c1
Show InChI InChI=1S/C10H14N2O/c1-8-4-10(6-11-5-8)13-7-9-2-3-12-9/h4-6,9,12H,2-3,7H2,1H3/t9-/m1/s1
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 0.160n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50100135
PNG
((E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)...)
Show SMILES COc1ccc(\C=C\c2ccc(\C=C\c3ccc(OC)c(c3)C(O)=O)c(I)c2)cc1C(O)=O
Show InChI InChI=1S/C26H21IO6/c1-32-23-11-7-16(13-20(23)25(28)29)3-4-18-6-10-19(22(27)15-18)9-5-17-8-12-24(33-2)21(14-17)26(30)31/h3-15H,1-2H3,(H,28,29)(H,30,31)/b4-3+,9-5+
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 0.170n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB

J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50100135
PNG
((E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)...)
Show SMILES COc1ccc(\C=C\c2ccc(\C=C\c3ccc(OC)c(c3)C(O)=O)c(I)c2)cc1C(O)=O
Show InChI InChI=1S/C26H21IO6/c1-32-23-11-7-16(13-20(23)25(28)29)3-4-18-6-10-19(22(27)15-18)9-5-17-8-12-24(33-2)21(14-17)26(30)31/h3-15H,1-2H3,(H,28,29)(H,30,31)/b4-3+,9-5+
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 0.170n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition constant for aggregates of amyloid beta compared to [125I]-IMSB

J Med Chem 44: 1905-14 (2001)


BindingDB Entry DOI: 10.7270/Q2V69HV8
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450744
PNG
(CHEMBL314303)
Show SMILES Brc1ccc(OC[C@H]2CCN2)cn1
Show InChI InChI=1S/C9H11BrN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1
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 0.170n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Rattus norvegicus (Rat))		BDBM50450731
PNG
(CHEMBL96733)
Show SMILES Brc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C9H11BrN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1
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 0.180n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand

Bioorg Med Chem Lett 8: 2797-802 (1999)


BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50107698
PNG
(1,8-di[4-(1-methyl-1,2,3,6-tetrahydro-5-pyridinyl)...)
Show SMILES CN1CCC=C(C1)c1nsnc1OCCCCCCCCOc1nsnc1C1=CCCN(C)C1 |c:4,t:30|
Show InChI InChI=1S/C24H36N6O2S2/c1-29-13-9-11-19(17-29)21-23(27-33-25-21)31-15-7-5-3-4-6-8-16-32-24-22(26-34-28-24)20-12-10-14-30(2)18-20/h11-12H,3-10,13-18H2,1-2H3
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 0.190n/an/an/an/an/an/an/an/a



The University of Toledo

Curated by ChEMBL


Assay Description
Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by diaplacing [3H]-(R)-QNB radioligand.

J Med Chem 44: 4563-76 (2001)


BindingDB Entry DOI: 10.7270/Q2765DN7
More data for this
Ligand-Target Pair
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