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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for entry = 50014572   
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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50017721
PNG
(1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
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3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]-ketanserin


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144657
PNG
(CHEMBL307956 | SpAMDA | spiro[9,10-dihydroanthrace...)
Show SMILES C1CC2(CN1)c1ccccc1Cc1ccccc21
Show InChI InChI=1S/C17H17N/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)17(15)9-10-18-12-17/h1-8,18H,9-12H2
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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 2A receptor using [3H]-ketanserin


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards Serotonin transporter using [3H]-paroxetine as radioligand


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50017721
PNG
(1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
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11n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2C receptor using [3H]-mesulergine as radioligand


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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16n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards Norepinephrine transporter using [3H]-nisoxitine as radioligand


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35920
PNG
(9,10-dihydroanthracene(DHA), 1a | 9-(Aminomethyl)-...)
Show SMILES NCC1c2ccccc2Cc2ccccc12
Show InChI InChI=1S/C15H15N/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-8,15H,9-10,16H2
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20n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]-ketanserin


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50144657
PNG
(CHEMBL307956 | SpAMDA | spiro[9,10-dihydroanthrace...)
Show SMILES C1CC2(CN1)c1ccccc1Cc1ccccc21
Show InChI InChI=1S/C17H17N/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)17(15)9-10-18-12-17/h1-8,18H,9-12H2
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24n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2C receptor using [3H]-mesulergine as radioligand


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35921
PNG
((9,10-Dihydro-anthracen-9-ylmethyl)-methyl-amine |...)
Show SMILES CNCC1c2ccccc2Cc2ccccc12
Show InChI InChI=1S/C16H17N/c1-17-11-16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-9,16-17H,10-11H2,1H3
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52n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]-ketanserin


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50111526
PNG
(C-(9-Methyl-9,10-dihydro-anthracen-9-yl)-methylami...)
Show SMILES CC1(CN)c2ccccc2Cc2ccccc12
Show InChI InChI=1S/C16H17N/c1-16(11-17)14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-9H,10-11,17H2,1H3
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65n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]-ketanserin


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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94n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]-ketanserin


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144659
PNG
(CHEMBL74766 | spiro[9,10-dihydroanthracene-9,3'-(h...)
Show SMILES C1CNCC2(C1)c1ccccc1Cc1ccccc21
Show InChI InChI=1S/C18H19N/c1-3-8-16-14(6-1)12-15-7-2-4-9-17(15)18(16)10-5-11-19-13-18/h1-4,6-9,19H,5,10-13H2
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99n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]-ketanserin


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144658
PNG
(CHEMBL72611 | spiro[10,11-dihydro-5H-dibenzo[a,d]c...)
Show SMILES C1CC2(CN1)c1ccccc1CCc1ccccc21
Show InChI InChI=1S/C18H19N/c1-3-7-16-14(5-1)9-10-15-6-2-4-8-17(15)18(16)11-12-19-13-18/h1-8,19H,9-13H2
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110n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]-ketanserin


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50017721
PNG
(1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
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112n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine receptor D2 using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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160n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2C receptor using [3H]-mesulergine as radioligand


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50017721
PNG
(1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
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290n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards Norepinephrine transporter using [3H]-nisoxitine as radioligand


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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726n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine receptor D2 using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50144657
PNG
(CHEMBL307956 | SpAMDA | spiro[9,10-dihydroanthrace...)
Show SMILES C1CC2(CN1)c1ccccc1Cc1ccccc21
Show InChI InChI=1S/C17H17N/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)17(15)9-10-18-12-17/h1-8,18H,9-12H2
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3.90E+3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards Serotonin transporter using [3H]-paroxetine as radioligand


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50017721
PNG
(1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
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4.10E+3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards Serotonin transporter using [3H]-paroxetine as radioligand


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144656
PNG
(3,3-Diphenyl-pyrrolidine | CHEMBL76281)
Show SMILES C1CC(CN1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C16H17N/c1-3-7-14(8-4-1)16(11-12-17-13-16)15-9-5-2-6-10-15/h1-10,17H,11-13H2
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4.61E+3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]-ketanserin


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50144657
PNG
(CHEMBL307956 | SpAMDA | spiro[9,10-dihydroanthrace...)
Show SMILES C1CC2(CN1)c1ccccc1Cc1ccccc21
Show InChI InChI=1S/C17H17N/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)17(15)9-10-18-12-17/h1-8,18H,9-12H2
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5.00E+3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine receptor D2 using [3H]-spiperone as radioligand


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144661
PNG
(CHEMBL73783 | spiro[1,2,3,4-tetrahydronaphthalene-...)
Show SMILES C1CC2(CN1)CCCc1ccccc21
Show InChI InChI=1S/C13H17N/c1-2-6-12-11(4-1)5-3-7-13(12)8-9-14-10-13/h1-2,4,6,14H,3,5,7-10H2
PDB
MMDB

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



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]-ketanserin


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50144660
PNG
(3-Phenyl-pyrrolidine | CHEMBL75207)
Show SMILES C1CC(CN1)c1ccccc1
Show InChI InChI=1S/C10H13N/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-5,10-11H,6-8H2
PDB
MMDB

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



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]-ketanserin


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50144657
PNG
(CHEMBL307956 | SpAMDA | spiro[9,10-dihydroanthrace...)
Show SMILES C1CC2(CN1)c1ccccc1Cc1ccccc21
Show InChI InChI=1S/C17H17N/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)17(15)9-10-18-12-17/h1-8,18H,9-12H2
PDB

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



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards Norepinephrine transporter using [3H]-nisoxitine as radioligand


Bioorg Med Chem Lett 14: 2279-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.014
BindingDB Entry DOI: 10.7270/Q23B5ZK3
More data for this
Ligand-Target Pair