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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50010686   
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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1.60n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(MOUSE)
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 to Serotonin transporter using [3H]-paroxetine as radioligand in stably transfected NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2C


(Mus musculus (Mouse))
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 affininity of the compound to 5-hydroxytryptamine 2C receptor using [3H]-Mesulergine as radioligand in stably transfected NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35927
PNG
(3-(9,10-dihydroanthracen-9-yl)-N-methylpropan-1-am...)
Show SMILES CNCCCC1c2ccccc2Cc2ccccc12
Show InChI InChI=1S/C18H21N/c1-19-12-6-11-18-16-9-4-2-7-14(16)13-15-8-3-5-10-17(15)18/h2-5,7-10,18-19H,6,11-13H2,1H3
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13n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(MOUSE)
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 to Norepinephrine transporter using [3H]-nisoxatine as radioligand in stably transfected NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
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
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35928
PNG
(3-(9,10-dihydroanthracen-9-yl)-N,N-dimethylpropan-...)
Show SMILES CN(C)CCCC1c2ccccc2Cc2ccccc12
Show InChI InChI=1S/C19H23N/c1-20(2)13-7-12-19-17-10-5-3-8-15(17)14-16-9-4-6-11-18(16)19/h3-6,8-11,19H,7,12-14H2,1-2H3
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22n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35926
PNG
(3-(9,10-Dihydro-anthracen-9-yl)-propylamine | 9,10...)
Show SMILES NCCCC1c2ccccc2Cc2ccccc12
Show InChI InChI=1S/C17H19N/c18-11-5-10-17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17/h1-4,6-9,17H,5,10-12,18H2
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32n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Mus musculus (Mouse))
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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43n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 2C receptor using [3H]Mesulergine as radioligand in stably transfected NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
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
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Mus musculus (Mouse))
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 to Dopamine receptor D2 using [3H]spiperone as radioligand in stably transfected NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
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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160n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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160n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Mus musculus (Mouse))
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 affininity of the compound to 5-hydroxytryptamine 2C receptor using [3H]-Mesulergine as radioligand in stably transfected NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(MOUSE)
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 to Norepinephrine transporter using [3H]-nisoxatine as radioligand in stably transfected NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097638
PNG
(3-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-propylam...)
Show SMILES NCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2
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397n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35923
PNG
(2-(9,10-Dihydro-anthracen-9-yl)-ethylamine | 9,10-...)
Show SMILES NCCC1c2ccccc2Cc2ccccc12
Show InChI InChI=1S/C16H17N/c17-10-9-16-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)16/h1-8,16H,9-11,17H2
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480n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35922
PNG
((9,10-Dihydro-anthracen-9-ylmethyl)-dimethyl-amine...)
Show SMILES CN(C)CC1c2ccccc2Cc2ccccc12
Show InChI InChI=1S/C17H19N/c1-18(2)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-10,17H,11-12H2,1-2H3
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540n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097644
PNG
(9-(N-benzylaminomethyl)-9,10-dihydroanthracene | B...)
Show SMILES C(NCc1ccccc1)C1c2ccccc2Cc2ccccc12
Show InChI InChI=1S/C22H21N/c1-2-8-17(9-3-1)15-23-16-22-20-12-6-4-10-18(20)14-19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2
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721n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Mus musculus (Mouse))
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 to Dopamine receptor D2 using [3H]spiperone as radioligand in stably transfected NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097640
PNG
((9,10-Dihydro-anthracen-9-ylmethyl)-trimethyl-ammo...)
Show SMILES C[N+](C)(C)CC1c2ccccc2Cc2ccccc12
Show InChI InChI=1S/C18H22N/c1-19(2,3)13-18-16-10-6-4-8-14(16)12-15-9-5-7-11-17(15)18/h4-11,18H,12-13H2,1-3H3/q+1
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4.00E+3n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(MOUSE)
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 to Serotonin transporter using [3H]-paroxetine as radioligand in stably transfected NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(MOUSE)
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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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to Serotonin transporter using [3H]-paroxetine as radioligand in stably transfected NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Mus musculus (Mouse))
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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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to Dopamine receptor D2 using [3H]spiperone as radioligand in stably transfected NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(MOUSE)
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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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to Norepinephrine transporter using [3H]-nisoxatine as radioligand in stably transfected NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50097643
PNG
(9,10-Dihydro-anthracen-9-ylamine | CHEMBL160610)
Show SMILES NC1c2ccccc2Cc2ccccc12
Show InChI InChI=1S/C14H13N/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8,14H,9,15H2
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1.20E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells


Bioorg Med Chem Lett 11: 655-8 (2001)


BindingDB Entry DOI: 10.7270/Q2H994F8
More data for this
Ligand-Target Pair