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PubMed code 26233799

Compile data set for download or QSAR
Found 15 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 dopamine transporter


(Rattus norvegicus (rat))
BDBM50114071
PNG
(CHEMBL3604009)
Show SMILES CNC(C)C(=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C12H15NO3/c1-8(13-2)12(14)9-3-4-10-11(7-9)16-6-5-15-10/h3-4,7-8,13H,5-6H2,1-2H3
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n/an/an/an/a 496n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to DAT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]MPP+ release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50114075
PNG
(CHEMBL3603956)
Show SMILES CN[C@H](C)Cc1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C12H17NO2/c1-9(13-2)7-10-3-4-11-12(8-10)15-6-5-14-11/h3-4,8-9,13H,5-7H2,1-2H3/t9-/m1/s1
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n/an/an/an/a 1.46E+4n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to DAT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]MPP+ release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50010588
PNG
((RS)-3,4-(methylenedioxy)methamphetamine | 1-(1,3-...)
Show SMILES CNC(C)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
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n/an/an/an/a 1.00E+3n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to human DAT expressed in HEK293 cells assessed as induction of [3H]MPP+ release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50010588
PNG
((RS)-3,4-(methylenedioxy)methamphetamine | 1-(1,3-...)
Show SMILES CNC(C)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
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n/an/an/an/a 61n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to SERT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]5-HT release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50010588
PNG
((RS)-3,4-(methylenedioxy)methamphetamine | 1-(1,3-...)
Show SMILES CNC(C)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
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n/an/an/an/a 1.00E+3n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to human NET expressed in HEK293 cells assessed as induction of [3H]MPP+ release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50010588
PNG
((RS)-3,4-(methylenedioxy)methamphetamine | 1-(1,3-...)
Show SMILES CNC(C)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
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n/an/an/an/a 75n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to DAT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]MPP+ release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50114075
PNG
(CHEMBL3603956)
Show SMILES CN[C@H](C)Cc1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C12H17NO2/c1-9(13-2)7-10-3-4-11-12(8-10)15-6-5-14-11/h3-4,8-9,13H,5-7H2,1-2H3/t9-/m1/s1
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n/an/an/an/a 573n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to SERT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]5-HT release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50114071
PNG
(CHEMBL3604009)
Show SMILES CNC(C)C(=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C12H15NO3/c1-8(13-2)12(14)9-3-4-10-11(7-9)16-6-5-15-10/h3-4,7-8,13H,5-6H2,1-2H3
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n/an/an/an/a 347n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to SERT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]5-HT release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50114074
PNG
(CHEMBL3603955)
Show SMILES CN[C@@H](C)Cc1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C12H17NO2/c1-9(13-2)7-10-3-4-11-12(8-10)15-6-5-14-11/h3-4,8-9,13H,5-7H2,1-2H3/t9-/m0/s1
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n/an/an/an/a 276n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to DAT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]MPP+ release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50114072
PNG
(CHEMBL3603954)
Show SMILES CNC(C)Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C12H17NO2/c1-9(13-2)7-10-3-4-11-12(8-10)15-6-5-14-11/h3-4,8-9,13H,5-7H2,1-2H3
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n/an/an/an/a 597n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to DAT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]MPP+ release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50114072
PNG
(CHEMBL3603954)
Show SMILES CNC(C)Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C12H17NO2/c1-9(13-2)7-10-3-4-11-12(8-10)15-6-5-14-11/h3-4,8-9,13H,5-7H2,1-2H3
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n/an/an/an/a 117n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to SERT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]5-HT release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50114073
PNG
(CHEMBL3604010)
Show SMILES CNC(C)C(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3
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n/an/an/an/a 133n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to DAT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]MPP+ release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50010588
PNG
((RS)-3,4-(methylenedioxy)methamphetamine | 1-(1,3-...)
Show SMILES CNC(C)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
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n/an/an/an/a 1.00E+3n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to human SERT expressed in HEK293 cells assessed as induction of [3H]5-HT release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50114074
PNG
(CHEMBL3603955)
Show SMILES CN[C@@H](C)Cc1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C12H17NO2/c1-9(13-2)7-10-3-4-11-12(8-10)15-6-5-14-11/h3-4,8-9,13H,5-7H2,1-2H3/t9-/m0/s1
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n/an/an/an/a 91n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to SERT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]5-HT release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50114073
PNG
(CHEMBL3604010)
Show SMILES CNC(C)C(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3
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n/an/an/an/a 242n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity to SERT in Sprague-Dawley rat brain synaptosomes assessed as induction of [3H]5-HT release by liquid scintillation counting method


Bioorg Med Chem 23: 5574-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.035
BindingDB Entry DOI: 10.7270/Q2TH8PGT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%