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PubMed code 1652026

Compile data set for download or QSAR
Found 24 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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007170
PNG
(Adamantane-1-carboxylic acid {4-[4-(2-methoxy-phen...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3)CC1
Show InChI InChI=1S/C26H39N3O2/c1-31-24-7-3-2-6-23(24)29-12-10-28(11-13-29)9-5-4-8-27-25(30)26-17-20-14-21(18-26)16-22(15-20)19-26/h2-3,6-7,20-22H,4-5,8-19H2,1H3,(H,27,30)/t20-,21+,22-,26?
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 0.400n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM82517
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
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 0.600n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007175
PNG
(Adamantane-1-carboxylic acid [4-(4-naphthalen-1-yl...)
Show SMILES O=C(NCCCCN1CCN(CC1)c1cccc2ccccc12)C12C[C@H]3C[C@H](C[C@H](C3)C1)C2
Show InChI InChI=1S/C29H39N3O/c33-28(29-19-22-16-23(20-29)18-24(17-22)21-29)30-10-3-4-11-31-12-14-32(15-13-31)27-9-5-7-25-6-1-2-8-26(25)27/h1-2,5-9,22-24H,3-4,10-21H2,(H,30,33)/t22-,23+,24-,29?
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 0.700n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007173
PNG
(2-[4-(4-Naphthalen-1-yl-piperazin-1-yl)-butyl]-iso...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2cccc3ccccc23)C(=O)c2ccccc12
Show InChI InChI=1S/C26H27N3O2/c30-25-22-11-3-4-12-23(22)26(31)29(25)15-6-5-14-27-16-18-28(19-17-27)24-13-7-9-20-8-1-2-10-21(20)24/h1-4,7-13H,5-6,14-19H2
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 1n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007185
PNG
(CHEMBL21008 | N-{4-[4-(2-Methoxy-phenyl)-piperazin...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)C(C)(C)C)CC1
Show InChI InChI=1S/C20H33N3O2/c1-20(2,3)19(24)21-11-7-8-12-22-13-15-23(16-14-22)17-9-5-6-10-18(17)25-4/h5-6,9-10H,7-8,11-16H2,1-4H3,(H,21,24)
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 1n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007184
PNG
(3,4-Dichloro-N-{4-[4-(2-methoxy-phenyl)-piperazin-...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C22H27Cl2N3O2/c1-29-21-7-3-2-6-20(21)27-14-12-26(13-15-27)11-5-4-10-25-22(28)17-8-9-18(23)19(24)16-17/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,25,28)
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 2n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007180
PNG
(CHEMBL26188 | N-(4-(4-(2-methoxyphenyl)piperazin-1...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
Show InChI InChI=1S/C22H29N3O2/c1-27-21-12-6-5-11-20(21)25-17-15-24(16-18-25)14-8-7-13-23-22(26)19-9-3-2-4-10-19/h2-6,9-12H,7-8,13-18H2,1H3,(H,23,26)
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 2n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
DRD2


(BOVINE)		BDBM50007170
PNG
(Adamantane-1-carboxylic acid {4-[4-(2-methoxy-phen...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3)CC1
Show InChI InChI=1S/C26H39N3O2/c1-31-24-7-3-2-6-23(24)29-12-10-28(11-13-29)9-5-4-8-27-25(30)26-17-20-14-21(18-26)16-22(15-20)19-26/h2-3,6-7,20-22H,4-5,8-19H2,1H3,(H,27,30)/t20-,21+,22-,26?
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 2.70n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards D2-dopaminergic receptor using [3H]-NMSP as radioligand

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More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007182
PNG
(4-Chloro-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C22H28ClN3O2/c1-28-21-7-3-2-6-20(21)26-16-14-25(15-17-26)13-5-4-12-24-22(27)18-8-10-19(23)11-9-18/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,27)
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 3.60n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007176
PNG
(2-{4-[4-(2-Nitro-phenyl)-piperazin-1-yl]-butyl}-is...)
Show SMILES [O-][N+](=O)c1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C22H24N4O4/c27-21-17-7-1-2-8-18(17)22(28)25(21)12-6-5-11-23-13-15-24(16-14-23)19-9-3-4-10-20(19)26(29)30/h1-4,7-10H,5-6,11-16H2
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 4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007179
PNG
(4-Iodo-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)cc2)CC1
Show InChI InChI=1S/C22H28IN3O2/c1-28-21-7-3-2-6-20(21)26-16-14-25(15-17-26)13-5-4-12-24-22(27)18-8-10-19(23)11-9-18/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,27)
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 4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007174
PNG
(CHEMBL282902 | N-{4-[4-(2-Methoxy-phenyl)-piperazi...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C22H28N4O4/c1-30-21-7-3-2-6-20(21)25-16-14-24(15-17-25)13-5-4-12-23-22(27)18-8-10-19(11-9-18)26(28)29/h2-3,6-11H,4-5,12-17H2,1H3,(H,23,27)
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 4.40n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007183
PNG
(4-Hydroxy-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-y...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(O)cc2)CC1
Show InChI InChI=1S/C22H29N3O3/c1-28-21-7-3-2-6-20(21)25-16-14-24(15-17-25)13-5-4-12-23-22(27)18-8-10-19(26)11-9-18/h2-3,6-11,26H,4-5,12-17H2,1H3,(H,23,27)
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 5.40n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007172
PNG
(4-Amino-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(N)cc2)CC1
Show InChI InChI=1S/C22H30N4O2/c1-28-21-7-3-2-6-20(21)26-16-14-25(15-17-26)13-5-4-12-24-22(27)18-8-10-19(23)11-9-18/h2-3,6-11H,4-5,12-17,23H2,1H3,(H,24,27)
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 6.30n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007168
PNG
(CHEMBL27098 | Pentanoic acid {4-[4-(2-methoxy-phen...)
Show SMILES CCCCC(=O)NCCCCN1CCN(CC1)c1ccccc1OC
Show InChI InChI=1S/C20H33N3O2/c1-3-4-11-20(24)21-12-7-8-13-22-14-16-23(17-15-22)18-9-5-6-10-19(18)25-2/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3,(H,21,24)
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 7.5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007181
PNG
(CHEMBL26539 | N-{4-[4-(2-Methoxy-phenyl)-piperazin...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)CCCc2ccccc2)CC1
Show InChI InChI=1S/C25H35N3O2/c1-30-24-14-6-5-13-23(24)28-20-18-27(19-21-28)17-8-7-16-26-25(29)15-9-12-22-10-3-2-4-11-22/h2-6,10-11,13-14H,7-9,12,15-21H2,1H3,(H,26,29)
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 12n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007177
PNG
(2-{4-[4-(2,5-Dimethoxy-phenyl)-piperazin-1-yl]-but...)
Show SMILES COc1ccc(OC)c(c1)N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C24H29N3O4/c1-30-18-9-10-22(31-2)21(17-18)26-15-13-25(14-16-26)11-5-6-12-27-23(28)19-7-3-4-8-20(19)24(27)29/h3-4,7-10,17H,5-6,11-16H2,1-2H3
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 22n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007171
PNG
(CHEMBL316090 | N-(4-{4-[4-(1,3-Dioxo-1,3-dihydro-i...)
Show SMILES CC(=O)Nc1ccc(cc1)N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C24H28N4O3/c1-18(29)25-19-8-10-20(11-9-19)27-16-14-26(15-17-27)12-4-5-13-28-23(30)21-6-2-3-7-22(21)24(28)31/h2-3,6-11H,4-5,12-17H2,1H3,(H,25,29)
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 213n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

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More data for this
Ligand-Target Pair
Serotonin receptor 2a and 2c (5HT2A and 5HT2C)


(Rattus norvegicus (Rat))		BDBM50007170
PNG
(Adamantane-1-carboxylic acid {4-[4-(2-methoxy-phen...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3)CC1
Show InChI InChI=1S/C26H39N3O2/c1-31-24-7-3-2-6-23(24)29-12-10-28(11-13-29)9-5-4-8-27-25(30)26-17-20-14-21(18-26)16-22(15-20)19-26/h2-3,6-7,20-22H,4-5,8-19H2,1H3,(H,27,30)/t20-,21+,22-,26?
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 225n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards 5-hydroxytryptamine 1C receptor using [3H]-mesulergine as radioligand

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Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (human))		BDBM50007170
PNG
(Adamantane-1-carboxylic acid {4-[4-(2-methoxy-phen...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3)CC1
Show InChI InChI=1S/C26H39N3O2/c1-31-24-7-3-2-6-23(24)29-12-10-28(11-13-29)9-5-4-8-27-25(30)26-17-20-14-21(18-26)16-22(15-20)19-26/h2-3,6-7,20-22H,4-5,8-19H2,1H3,(H,27,30)/t20-,21+,22-,26?
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 460n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards 5-hydroxytryptamine 1D receptor using [3H]-5-HT as radioligand

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Ligand-Target Pair
Serotonin 1B/1D receptor


(Rattus norvegicus (Rat))		BDBM50007170
PNG
(Adamantane-1-carboxylic acid {4-[4-(2-methoxy-phen...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3)CC1
Show InChI InChI=1S/C26H39N3O2/c1-31-24-7-3-2-6-23(24)29-12-10-28(11-13-29)9-5-4-8-27-25(30)26-17-20-14-21(18-26)16-22(15-20)19-26/h2-3,6-7,20-22H,4-5,8-19H2,1H3,(H,27,30)/t20-,21+,22-,26?
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 890n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards 5-hydroxytryptamine 1B receptor using [3H]-5-HT as radioligand

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Ligand-Target Pair
DOPAMINE


(RAT)		BDBM50007170
PNG
(Adamantane-1-carboxylic acid {4-[4-(2-methoxy-phen...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3)CC1
Show InChI InChI=1S/C26H39N3O2/c1-31-24-7-3-2-6-23(24)29-12-10-28(11-13-29)9-5-4-8-27-25(30)26-17-20-14-21(18-26)16-22(15-20)19-26/h2-3,6-7,20-22H,4-5,8-19H2,1H3,(H,27,30)/t20-,21+,22-,26?
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PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Dopamine receptor D1 using [3H]-SCH-23,390 as radioligand

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Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))		BDBM50007170
PNG
(Adamantane-1-carboxylic acid {4-[4-(2-methoxy-phen...)
Show SMILES COc1ccccc1N1CCN(CCCCNC(=O)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3)CC1
Show InChI InChI=1S/C26H39N3O2/c1-31-24-7-3-2-6-23(24)29-12-10-28(11-13-29)9-5-4-8-27-25(30)26-17-20-14-21(18-26)16-22(15-20)19-26/h2-3,6-7,20-22H,4-5,8-19H2,1H3,(H,27,30)/t20-,21+,22-,26?
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PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards 5-hydroxytryptamine 3 receptor using [3H]-GR-65,630 as radioligand

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More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))		BDBM50007178
PNG
(2-{4-[4-(4-Nitro-phenyl)-piperazin-1-yl]-butyl}-is...)
Show SMILES [O-][N+](=O)c1ccc(cc1)N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C22H24N4O4/c27-21-19-5-1-2-6-20(19)22(28)25(21)12-4-3-11-23-13-15-24(16-14-23)17-7-9-18(10-8-17)26(29)30/h1-2,5-10H,3-4,11-16H2
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PubMed
 1.00E+3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radio...

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Ligand-Target Pair
* indicates data uncertainty>20%