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PubMed code 26337019

Compile data set for download or QSAR
Found 22 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))
BDBM50117973
PNG
(CHEMBL3612829)
Show SMILES O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H20F2N4O2S/c1-4-29-18-8-13-16(9-19(18)30-5-2)25-11-26-22(13)28-15-7-6-14(23)20(21(15)24)17-10-31-12(3)27-17/h6-11H,4-5H2,1-3H3,(H,25,26,28)
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n/an/a 56n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation ...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50117974
PNG
(CHEMBL3612833)
Show SMILES O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H24N4O2S/c1-14(2)11-29-22-10-19-18(9-21(22)28-4)23(25-13-24-19)27-17-7-5-6-16(8-17)20-12-30-15(3)26-20/h5-10,12-14H,11H2,1-4H3,(H,24,25,27)
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n/an/a 108n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation ...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50117973
PNG
(CHEMBL3612829)
Show SMILES O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H20F2N4O2S/c1-4-29-18-8-13-16(9-19(18)30-5-2)25-11-26-22(13)28-15-7-6-14(23)20(21(15)24)17-10-31-12(3)27-17/h6-11H,4-5H2,1-3H3,(H,25,26,28)
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n/an/a 153n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation co...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
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 204n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation ...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50117976
PNG
(CHEMBL3612835)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)NCCCN1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C27H31N5O2S/c1-4-33-24-14-21-22(15-25(24)34-5-2)30-26(16-32-11-6-7-12-32)31-27(21)29-20-10-8-9-19(13-20)23-17-35-18(3)28-23/h8-10,13-15,17H,4-7,11-12,16H2,1-3H3,(H,29,30,31)
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n/an/a 238n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation co...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50117968
PNG
(CHEMBL3612825)
Show SMILES Clc1cc(Cl)cc(c1)C(=O)NCCCN1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C22H22N4O3S/c1-14-25-19(12-30-14)15-5-4-6-16(9-15)26-22-17-10-20(28-3)21(29-8-7-27-2)11-18(17)23-13-24-22/h4-6,9-13H,7-8H2,1-3H3,(H,23,24,26)
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n/an/a 267n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation co...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50117969
PNG
(CHEMBL3612826)
Show SMILES O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C22H21FN4O2S/c1-4-28-20-9-16-18(10-21(20)29-5-2)24-12-25-22(16)27-14-6-7-17(23)15(8-14)19-11-30-13(3)26-19/h6-12H,4-5H2,1-3H3,(H,24,25,27)
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n/an/a 268n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation co...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50117978
PNG
(CHEMBL3613153)
Show SMILES O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2n1
Show InChI InChI=1S/C23H22N4O2/c1-3-28-21-13-18-20(14-22(21)29-4-2)25-15-26-23(18)27-17-9-7-8-16(12-17)19-10-5-6-11-24-19/h5-15H,3-4H2,1-2H3,(H,25,26,27)
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n/an/a 275n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation co...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50117976
PNG
(CHEMBL3612835)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)NCCCN1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C27H31N5O2S/c1-4-33-24-14-21-22(15-25(24)34-5-2)30-26(16-32-11-6-7-12-32)31-27(21)29-20-10-8-9-19(13-20)23-17-35-18(3)28-23/h8-10,13-15,17H,4-7,11-12,16H2,1-3H3,(H,29,30,31)
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n/an/a 323n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation ...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50117974
PNG
(CHEMBL3612833)
Show SMILES O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C23H24N4O2S/c1-14(2)11-29-22-10-19-18(9-21(22)28-4)23(25-13-24-19)27-17-7-5-6-16(8-17)20-12-30-15(3)26-20/h5-10,12-14H,11H2,1-4H3,(H,24,25,27)
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n/an/a 342n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation co...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50117968
PNG
(CHEMBL3612825)
Show SMILES Clc1cc(Cl)cc(c1)C(=O)NCCCN1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C22H22N4O3S/c1-14-25-19(12-30-14)15-5-4-6-16(9-15)26-22-17-10-20(28-3)21(29-8-7-27-2)11-18(17)23-13-24-22/h4-6,9-13H,7-8H2,1-3H3,(H,23,24,26)
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n/an/a 422n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation ...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50117972
PNG
(CHEMBL3612828)
Show SMILES O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2s1
Show InChI InChI=1S/C23H24N4O2S/c1-5-28-21-10-17-19(11-22(21)29-6-2)24-13-25-23(17)27-18-9-16(8-7-14(18)3)20-12-30-15(4)26-20/h7-13H,5-6H2,1-4H3,(H,24,25,27)
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n/an/a 449n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation ...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50117977
PNG
(CHEMBL3613150)
Show SMILES O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O2S/c1-4-27-20-9-16-17(10-19(20)26-3)22-12-23-21(16)25-15-7-5-6-14(8-15)18-11-28-13(2)24-18/h5-12H,4H2,1-3H3,(H,22,23,25)
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n/an/a 472n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation co...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50117971
PNG
(CHEMBL3612827)
Show SMILES O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2o1
Show InChI InChI=1S/C20H20BrN3O3/c1-3-26-18-9-15-16(10-19(18)27-4-2)22-12-23-20(15)24-14-7-5-6-13(8-14)17(25)11-21/h5-10,12H,3-4,11H2,1-2H3,(H,22,23,24)
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n/an/a 500n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation ...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50117969
PNG
(CHEMBL3612826)
Show SMILES O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C22H21FN4O2S/c1-4-28-20-9-16-18(10-21(20)29-5-2)24-12-25-22(16)27-14-6-7-17(23)15(8-14)19-11-30-13(3)26-19/h6-12H,4-5H2,1-3H3,(H,24,25,27)
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n/an/a 546n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation ...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50117971
PNG
(CHEMBL3612827)
Show SMILES O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2o1
Show InChI InChI=1S/C20H20BrN3O3/c1-3-26-18-9-15-16(10-19(18)27-4-2)22-12-23-20(15)24-14-7-5-6-13(8-14)17(25)11-21/h5-10,12H,3-4,11H2,1-2H3,(H,22,23,24)
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n/an/a 621n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation co...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50117978
PNG
(CHEMBL3613153)
Show SMILES O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2n1
Show InChI InChI=1S/C23H22N4O2/c1-3-28-21-13-18-20(14-22(21)29-4-2)25-15-26-23(18)27-17-9-7-8-16(12-17)19-10-5-6-11-24-19/h5-15H,3-4H2,1-2H3,(H,25,26,27)
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n/an/a 786n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation ...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50117975
PNG
(CHEMBL3612834)
Show SMILES Brc1ccc2cc(ccc2c1)C(=O)NCCCN1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C24H24N4O2S/c1-15-27-21(13-31-15)16-6-5-7-17(10-16)28-24-19-11-22(29-2)23(12-20(19)25-14-26-24)30-18-8-3-4-9-18/h5-7,10-14,18H,3-4,8-9H2,1-2H3,(H,25,26,28)
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n/an/a 885n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation co...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50117977
PNG
(CHEMBL3613150)
Show SMILES O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H20N4O2S/c1-4-27-20-9-16-17(10-19(20)26-3)22-12-23-21(16)25-15-7-5-6-14(8-15)18-11-28-13(2)24-18/h5-12H,4H2,1-3H3,(H,22,23,25)
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n/an/a 986n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation ...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50117975
PNG
(CHEMBL3612834)
Show SMILES Brc1ccc2cc(ccc2c1)C(=O)NCCCN1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C24H24N4O2S/c1-15-27-21(13-31-15)16-6-5-7-17(10-16)28-24-19-11-22(29-2)23(12-20(19)25-14-26-24)30-18-8-3-4-9-18/h5-7,10-14,18H,3-4,8-9H2,1-2H3,(H,25,26,28)
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n/an/a 1.91E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-SERT after 15 mins by liquid scintillation ...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
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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n/an/a 2.55E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation co...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50117972
PNG
(CHEMBL3612828)
Show SMILES O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2s1
Show InChI InChI=1S/C23H24N4O2S/c1-5-28-21-10-17-19(11-22(21)29-6-2)24-13-25-23(17)27-18-9-16(8-7-14(18)3)20-12-30-15(4)26-20/h7-13H,5-6H2,1-4H3,(H,24,25,27)
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n/an/a 4.75E+3n/an/an/an/an/an/a



Chonnam National University

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in HEK293 cells assessed as reduction of serotonin reuptake using [3H]-NET after 15 mins by liquid scintillation co...


Bioorg Med Chem 23: 6418-26 (2015)


Article DOI: 10.1016/j.bmc.2015.08.022
BindingDB Entry DOI: 10.7270/Q2R78H1J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%