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PubMed code 17658253

Compile data set for download or QSAR
Found 23 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


(Rattus norvegicus (rat))		BDBM50218673
PNG
(2-(2-((dimethylamino)methyl)-4-fluorophenylthio)-5...)
Show SMILES CN(C)Cc1cc(F)ccc1Sc1ccc(C)cc1N
Show InChI InChI=1S/C16H19FN2S/c1-11-4-6-16(14(18)8-11)20-15-7-5-13(17)9-12(15)10-19(2)3/h4-9H,10,18H2,1-3H3
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 0.270n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from SERT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50218674
PNG
(3-amino-4-(2-((dimethylamino)methyl)-4-fluoropheny...)
Show SMILES CN(C)Cc1cc(F)ccc1Sc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H16FN3S/c1-20(2)10-12-8-13(17)4-6-15(12)21-16-5-3-11(9-18)7-14(16)19/h3-8H,10,19H2,1-2H3
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 0.280n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50218670
PNG
(5-chloro-2-(2-((dimethylamino)methyl)-4-fluorophen...)
Show SMILES CN(C)Cc1cc(F)ccc1Sc1ccc(Cl)cc1N
Show InChI InChI=1S/C15H16ClFN2S/c1-19(2)9-10-7-12(17)4-6-14(10)20-15-5-3-11(16)8-13(15)18/h3-8H,9,18H2,1-2H3
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 0.350n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from SERT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50110788
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-methylan...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(C)cc1N
Show InChI InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3
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 0.620n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from SERT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50218671
PNG
(2-(4-chloro-2-((dimethylamino)methyl)phenoxy)-5-fl...)
Show SMILES CN(C)Cc1cc(Cl)ccc1Oc1ccc(F)cc1N
Show InChI InChI=1S/C15H16ClFN2O/c1-19(2)9-10-7-11(16)3-5-14(10)20-15-6-4-12(17)8-13(15)18/h3-8H,9,18H2,1-2H3
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 2.06n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50218675
PNG
(3-amino-4-(2-((dimethylamino)methyl)-4-fluoropheno...)
Show SMILES CN(C)Cc1cc(F)ccc1Oc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H16FN3O/c1-20(2)10-12-8-13(17)4-6-15(12)21-16-5-3-11(9-18)7-14(16)19/h3-8H,10,19H2,1-2H3
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 2.91n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from SERT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50218672
PNG
(2-(2-((dimethylamino)methyl)-4-fluorophenoxy)-5-me...)
Show SMILES CN(C)Cc1cc(F)ccc1Oc1ccc(C)cc1N
Show InChI InChI=1S/C16H19FN2O/c1-11-4-6-16(14(18)8-11)20-15-7-5-13(17)9-12(15)10-19(2)3/h4-9H,10,18H2,1-3H3
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 7.01n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from SERT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM50218676
PNG
(2-(2-((dimethylamino)methyl)phenoxy)-5-fluorobenze...)
Show SMILES CN(C)Cc1ccccc1Oc1ccc(F)cc1N
Show InChI InChI=1S/C15H17FN2O/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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 13.4n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from SERT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50218672
PNG
(2-(2-((dimethylamino)methyl)-4-fluorophenoxy)-5-me...)
Show SMILES CN(C)Cc1cc(F)ccc1Oc1ccc(C)cc1N
Show InChI InChI=1S/C16H19FN2O/c1-11-4-6-16(14(18)8-11)20-15-7-5-13(17)9-12(15)10-19(2)3/h4-9H,10,18H2,1-3H3
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 518n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from NET in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50218670
PNG
(5-chloro-2-(2-((dimethylamino)methyl)-4-fluorophen...)
Show SMILES CN(C)Cc1cc(F)ccc1Sc1ccc(Cl)cc1N
Show InChI InChI=1S/C15H16ClFN2S/c1-19(2)9-10-7-12(17)4-6-14(10)20-15-5-3-11(16)8-13(15)18/h3-8H,9,18H2,1-2H3
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 919n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from NET in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50218673
PNG
(2-(2-((dimethylamino)methyl)-4-fluorophenylthio)-5...)
Show SMILES CN(C)Cc1cc(F)ccc1Sc1ccc(C)cc1N
Show InChI InChI=1S/C16H19FN2S/c1-11-4-6-16(14(18)8-11)20-15-7-5-13(17)9-12(15)10-19(2)3/h4-9H,10,18H2,1-3H3
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 1.04E+3n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from NET in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50218676
PNG
(2-(2-((dimethylamino)methyl)phenoxy)-5-fluorobenze...)
Show SMILES CN(C)Cc1ccccc1Oc1ccc(F)cc1N
Show InChI InChI=1S/C15H17FN2O/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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 1.08E+3n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from NET in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50218670
PNG
(5-chloro-2-(2-((dimethylamino)methyl)-4-fluorophen...)
Show SMILES CN(C)Cc1cc(F)ccc1Sc1ccc(Cl)cc1N
Show InChI InChI=1S/C15H16ClFN2S/c1-19(2)9-10-7-12(17)4-6-14(10)20-15-5-3-11(16)8-13(15)18/h3-8H,9,18H2,1-2H3
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 1.84E+3n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50218671
PNG
(2-(4-chloro-2-((dimethylamino)methyl)phenoxy)-5-fl...)
Show SMILES CN(C)Cc1cc(Cl)ccc1Oc1ccc(F)cc1N
Show InChI InChI=1S/C15H16ClFN2O/c1-19(2)9-10-7-11(16)3-5-14(10)20-15-6-4-12(17)8-13(15)18/h3-8H,9,18H2,1-2H3
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 2.53E+3n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50218671
PNG
(2-(4-chloro-2-((dimethylamino)methyl)phenoxy)-5-fl...)
Show SMILES CN(C)Cc1cc(Cl)ccc1Oc1ccc(F)cc1N
Show InChI InChI=1S/C15H16ClFN2O/c1-19(2)9-10-7-11(16)3-5-14(10)20-15-6-4-12(17)8-13(15)18/h3-8H,9,18H2,1-2H3
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 2.74E+3n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from NET in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50218672
PNG
(2-(2-((dimethylamino)methyl)-4-fluorophenoxy)-5-me...)
Show SMILES CN(C)Cc1cc(F)ccc1Oc1ccc(C)cc1N
Show InChI InChI=1S/C16H19FN2O/c1-11-4-6-16(14(18)8-11)20-15-7-5-13(17)9-12(15)10-19(2)3/h4-9H,10,18H2,1-3H3
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 2.79E+3n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50218673
PNG
(2-(2-((dimethylamino)methyl)-4-fluorophenylthio)-5...)
Show SMILES CN(C)Cc1cc(F)ccc1Sc1ccc(C)cc1N
Show InChI InChI=1S/C16H19FN2S/c1-11-4-6-16(14(18)8-11)20-15-7-5-13(17)9-12(15)10-19(2)3/h4-9H,10,18H2,1-3H3
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 3.65E+3n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50110788
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-methylan...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(C)cc1N
Show InChI InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3
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 4.16E+3n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50218676
PNG
(2-(2-((dimethylamino)methyl)phenoxy)-5-fluorobenze...)
Show SMILES CN(C)Cc1ccccc1Oc1ccc(F)cc1N
Show InChI InChI=1S/C15H17FN2O/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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 4.36E+3n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50218675
PNG
(3-amino-4-(2-((dimethylamino)methyl)-4-fluoropheno...)
Show SMILES CN(C)Cc1cc(F)ccc1Oc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H16FN3O/c1-20(2)10-12-8-13(17)4-6-15(12)21-16-5-3-11(9-18)7-14(16)19/h3-8H,10,19H2,1-2H3
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 5.55E+3n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from NET in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50218674
PNG
(3-amino-4-(2-((dimethylamino)methyl)-4-fluoropheny...)
Show SMILES CN(C)Cc1cc(F)ccc1Sc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H16FN3S/c1-20(2)10-12-8-13(17)4-6-15(12)21-16-5-3-11(9-18)7-14(16)19/h3-8H,10,19H2,1-2H3
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 1.41E+4n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus)		BDBM50218674
PNG
(3-amino-4-(2-((dimethylamino)methyl)-4-fluoropheny...)
Show SMILES CN(C)Cc1cc(F)ccc1Sc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H16FN3S/c1-20(2)10-12-8-13(17)4-6-15(12)21-16-5-3-11(9-18)7-14(16)19/h3-8H,10,19H2,1-2H3
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 1.79E+4n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from NET in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))		BDBM50218675
PNG
(3-amino-4-(2-((dimethylamino)methyl)-4-fluoropheno...)
Show SMILES CN(C)Cc1cc(F)ccc1Oc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H16FN3O/c1-20(2)10-12-8-13(17)4-6-15(12)21-16-5-3-11(9-18)7-14(16)19/h3-8H,10,19H2,1-2H3
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PubMed
 6.83E+4n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from DAT in rat brain

Bioorg Med Chem Lett 17: 4991-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.082
BindingDB Entry DOI: 10.7270/Q2B27TZJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%