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PubMed code 27041397

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
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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n/an/a 200n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50155558
PNG
(CHEMBL3774957)
Show SMILES Clc1cccc(c1)N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C25H34ClN3/c26-24-8-4-9-25(21-24)29-18-16-28(17-19-29)13-5-12-27-14-10-23(11-15-27)20-22-6-2-1-3-7-22/h1-4,6-9,21,23H,5,10-20H2
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n/an/a 380n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50155564
PNG
(CHEMBL3774556)
Show SMILES Clc1ccc(cc1)N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C25H34ClN3/c26-24-7-9-25(10-8-24)29-19-17-28(18-20-29)14-4-13-27-15-11-23(12-16-27)21-22-5-2-1-3-6-22/h1-3,5-10,23H,4,11-21H2
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n/an/a 530n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50155571
PNG
(CHEMBL3775140)
Show SMILES Clc1cccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)c1Cl
Show InChI InChI=1S/C25H33Cl2N3/c26-23-8-4-9-24(25(23)27)30-18-16-29(17-19-30)13-5-12-28-14-10-22(11-15-28)20-21-6-2-1-3-7-21/h1-4,6-9,22H,5,10-20H2
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n/an/a 560n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50155530
PNG
(CHEMBL3775177)
Show SMILES C(CN1CCC(Cc2ccccc2)CC1)CN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C25H35N3/c1-3-8-23(9-4-1)22-24-12-16-26(17-13-24)14-7-15-27-18-20-28(21-19-27)25-10-5-2-6-11-25/h1-6,8-11,24H,7,12-22H2
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n/an/a 600n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50155566
PNG
(CHEMBL3775012)
Show SMILES Brc1ccc(cc1)N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C25H34BrN3/c26-24-7-9-25(10-8-24)29-19-17-28(18-20-29)14-4-13-27-15-11-23(12-16-27)21-22-5-2-1-3-6-22/h1-3,5-10,23H,4,11-21H2
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n/an/a 610n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50155569
PNG
(CHEMBL3775703)
Show SMILES Clc1ccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)c(Cl)c1
Show InChI InChI=1S/C25H33Cl2N3/c26-23-7-8-25(24(27)20-23)30-17-15-29(16-18-30)12-4-11-28-13-9-22(10-14-28)19-21-5-2-1-3-6-21/h1-3,5-8,20,22H,4,9-19H2
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n/an/a 760n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50155532
PNG
(CHEMBL3774732)
Show SMILES COc1ccccc1N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C26H37N3O/c1-30-26-11-6-5-10-25(26)29-20-18-28(19-21-29)15-7-14-27-16-12-24(13-17-27)22-23-8-3-2-4-9-23/h2-6,8-11,24H,7,12-22H2,1H3
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n/an/a 890n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50155531
PNG
(CHEMBL3775405)
Show SMILES Cc1cccc(C)c1N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C27H39N3/c1-23-8-6-9-24(2)27(23)30-20-18-29(19-21-30)15-7-14-28-16-12-26(13-17-28)22-25-10-4-3-5-11-25/h3-6,8-11,26H,7,12-22H2,1-2H3
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n/an/a 1.07E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50155570
PNG
(CHEMBL3774516)
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C26H34F3N3/c27-26(28,29)24-7-9-25(10-8-24)32-19-17-31(18-20-32)14-4-13-30-15-11-23(12-16-30)21-22-5-2-1-3-6-22/h1-3,5-10,23H,4,11-21H2
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n/an/a 1.17E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50155558
PNG
(CHEMBL3774957)
Show SMILES Clc1cccc(c1)N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C25H34ClN3/c26-24-8-4-9-25(21-24)29-18-16-28(17-19-29)13-5-12-27-14-10-23(11-15-27)20-22-6-2-1-3-7-22/h1-4,6-9,21,23H,5,10-20H2
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n/an/a 1.18E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50155530
PNG
(CHEMBL3775177)
Show SMILES C(CN1CCC(Cc2ccccc2)CC1)CN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C25H35N3/c1-3-8-23(9-4-1)22-24-12-16-26(17-13-24)14-7-15-27-18-20-28(21-19-27)25-10-5-2-6-11-25/h1-6,8-11,24H,7,12-22H2
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n/an/a 1.36E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50155569
PNG
(CHEMBL3775703)
Show SMILES Clc1ccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)c(Cl)c1
Show InChI InChI=1S/C25H33Cl2N3/c26-23-7-8-25(24(27)20-23)30-17-15-29(16-18-30)12-4-11-28-13-9-22(10-14-28)19-21-5-2-1-3-6-21/h1-3,5-8,20,22H,4,9-19H2
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n/an/a 1.46E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50155532
PNG
(CHEMBL3774732)
Show SMILES COc1ccccc1N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C26H37N3O/c1-30-26-11-6-5-10-25(26)29-20-18-28(19-21-29)15-7-14-27-16-12-24(13-17-27)22-23-8-3-2-4-9-23/h2-6,8-11,24H,7,12-22H2,1H3
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n/an/a 1.76E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50155531
PNG
(CHEMBL3775405)
Show SMILES Cc1cccc(C)c1N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C27H39N3/c1-23-8-6-9-24(2)27(23)30-20-18-29(19-21-30)15-7-14-28-16-12-26(13-17-28)22-25-10-4-3-5-11-25/h3-6,8-11,26H,7,12-22H2,1-2H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50155564
PNG
(CHEMBL3774556)
Show SMILES Clc1ccc(cc1)N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C25H34ClN3/c26-24-7-9-25(10-8-24)29-19-17-28(18-20-29)14-4-13-27-15-11-23(12-16-27)21-22-5-2-1-3-6-22/h1-3,5-10,23H,4,11-21H2
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n/an/a 2.03E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50155528
PNG
(CHEMBL3775085)
Show SMILES Brc1ccc(cc1)N1CCN(CCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C24H32BrN3/c25-23-6-8-24(9-7-23)28-18-16-27(17-19-28)15-14-26-12-10-22(11-13-26)20-21-4-2-1-3-5-21/h1-9,22H,10-20H2
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n/an/a 2.10E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50155566
PNG
(CHEMBL3775012)
Show SMILES Brc1ccc(cc1)N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C25H34BrN3/c26-24-7-9-25(10-8-24)29-19-17-28(18-20-29)14-4-13-27-15-11-23(12-16-27)21-22-5-2-1-3-6-22/h1-3,5-10,23H,4,11-21H2
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n/an/a 2.25E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50155529
PNG
(CHEMBL3775008)
Show SMILES Clc1ccc(N2CCN(CCN3CCC(Cc4ccccc4)CC3)CC2)c(Cl)c1
Show InChI InChI=1S/C24H31Cl2N3/c25-22-6-7-24(23(26)19-22)29-16-14-28(15-17-29)13-12-27-10-8-21(9-11-27)18-20-4-2-1-3-5-20/h1-7,19,21H,8-18H2
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n/an/a 2.50E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50155571
PNG
(CHEMBL3775140)
Show SMILES Clc1cccc(N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2)c1Cl
Show InChI InChI=1S/C25H33Cl2N3/c26-23-8-4-9-24(25(23)27)30-18-16-29(17-19-30)13-5-12-28-14-10-22(11-15-28)20-21-6-2-1-3-7-21/h1-4,6-9,22H,5,10-20H2
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n/an/a 2.51E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM82071
PNG
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)
Show SMILES COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
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PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.55E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NE reuptake in human NET transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50155570
PNG
(CHEMBL3774516)
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CCCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C26H34F3N3/c27-26(28,29)24-7-9-25(10-8-24)32-19-17-31(18-20-32)14-4-13-30-15-11-23(12-16-30)21-22-5-2-1-3-6-22/h1-3,5-10,23H,4,11-21H2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.61E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50155529
PNG
(CHEMBL3775008)
Show SMILES Clc1ccc(N2CCN(CCN3CCC(Cc4ccccc4)CC3)CC2)c(Cl)c1
Show InChI InChI=1S/C24H31Cl2N3/c25-22-6-7-24(23(26)19-22)29-16-14-28(15-17-29)13-12-27-10-8-21(9-11-27)18-20-4-2-1-3-5-20/h1-7,19,21H,8-18H2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.32E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50155528
PNG
(CHEMBL3775085)
Show SMILES Brc1ccc(cc1)N1CCN(CCN2CCC(Cc3ccccc3)CC2)CC1
Show InChI InChI=1S/C24H32BrN3/c25-23-6-8-24(9-7-23)28-18-16-27(17-19-28)15-14-26-12-10-22(11-13-26)20-21-4-2-1-3-5-21/h1-9,22H,10-20H2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.92E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT reuptake in human SERT transfected into HEK293 cells by liquid scintillation counting method


Bioorg Med Chem 24: 2137-45 (2016)


Article DOI: 10.1016/j.bmc.2016.03.044
BindingDB Entry DOI: 10.7270/Q27S7QP1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%