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PubMed code 21129986

Compile data set for download or QSAR
Found 18 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


(Homo sapiens (human))
BDBM50334215
PNG
((+/-)-threo-3-Iodomethylphenidate | CHEMBL1641691)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1cccc(I)c1
Show InChI InChI=1S/C14H18INO2/c1-18-14(17)13(12-7-2-3-8-16-12)10-5-4-6-11(15)9-10/h4-6,9,12-13,16H,2-3,7-8H2,1H3/t12-,13-/m1/s1
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4.5n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50327148
PNG
((R)-methyl 2-(4-iodophenyl)-2-((R)-piperidin-2-yl)...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccc(I)cc1
Show InChI InChI=1S/C14H18INO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13-/m1/s1
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14n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50062915
PNG
(CHEMBL827 | METHYLPHENIDATE | methyl (2R)-phenyl[(...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1
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25n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334214
PNG
((+/-)-threo-N-(p-Azido-benzyl)-4-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccc(cc1)N=[N+]=[N-])c1ccc(I)cc1
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-7-9-17(22)10-8-16)19-4-2-3-13-26(19)14-15-5-11-18(12-6-15)24-25-23/h5-12,19-20H,2-4,13-14H2,1H3/t19-,20-/m1/s1
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363n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334212
PNG
((+/-)-threo-N-(o-Azido-benzyl)-4-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-])c1ccc(I)cc1
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(15-9-11-17(22)12-10-15)19-8-4-5-13-26(19)14-16-6-2-3-7-18(16)24-25-23/h2-3,6-7,9-12,19-20H,4-5,8,13-14H2,1H3/t19-,20-/m1/s1
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517n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334211
PNG
((+/-)-threo-N-(p-Azido-benzyl)-3-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccc(cc1)N=[N+]=[N-])c1cccc(I)c1
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-5-4-6-17(22)13-16)19-7-2-3-12-26(19)14-15-8-10-18(11-9-15)24-25-23/h4-6,8-11,13,19-20H,2-3,7,12,14H2,1H3/t19-,20-/m1/s1
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658n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334209
PNG
((+/-)-threo-N-(o-Azido-benzyl)-3-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-])c1cccc(I)c1
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(15-8-6-9-17(22)13-15)19-11-4-5-12-26(19)14-16-7-2-3-10-18(16)24-25-23/h2-3,6-10,13,19-20H,4-5,11-12,14H2,1H3/t19-,20-/m1/s1
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1.11E+3n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334210
PNG
((+/-)-threo-N-(m-Azido-benzyl)-3-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1cccc(c1)N=[N+]=[N-])c1cccc(I)c1
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-7-5-8-17(22)13-16)19-10-2-3-11-26(19)14-15-6-4-9-18(12-15)24-25-23/h4-9,12-13,19-20H,2-3,10-11,14H2,1H3/t19-,20-/m1/s1
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2.06E+3n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334213
PNG
((+/-)-threo-N-(m-Azido-benzyl)-4-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1cccc(c1)N=[N+]=[N-])c1ccc(I)cc1
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-8-10-17(22)11-9-16)19-7-2-3-12-26(19)14-15-5-4-6-18(13-15)24-25-23/h4-6,8-11,13,19-20H,2-3,7,12,14H2,1H3/t19-,20-/m1/s1
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2.75E+3n/an/an/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from human DAT stably expressed in mouse N2A cells by scintillation countnig


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50327148
PNG
((R)-methyl 2-(4-iodophenyl)-2-((R)-piperidin-2-yl)...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccc(I)cc1
Show InChI InChI=1S/C14H18INO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334215
PNG
((+/-)-threo-3-Iodomethylphenidate | CHEMBL1641691)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1cccc(I)c1
Show InChI InChI=1S/C14H18INO2/c1-18-14(17)13(12-7-2-3-8-16-12)10-5-4-6-11(15)9-10/h4-6,9,12-13,16H,2-3,7-8H2,1H3/t12-,13-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50062915
PNG
(CHEMBL827 | METHYLPHENIDATE | methyl (2R)-phenyl[(...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1
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n/an/a 156n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334212
PNG
((+/-)-threo-N-(o-Azido-benzyl)-4-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-])c1ccc(I)cc1
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(15-9-11-17(22)12-10-15)19-8-4-5-13-26(19)14-16-6-2-3-7-18(16)24-25-23/h2-3,6-7,9-12,19-20H,4-5,8,13-14H2,1H3/t19-,20-/m1/s1
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n/an/a 1.23E+3n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334211
PNG
((+/-)-threo-N-(p-Azido-benzyl)-3-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccc(cc1)N=[N+]=[N-])c1cccc(I)c1
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-5-4-6-17(22)13-16)19-7-2-3-12-26(19)14-15-8-10-18(11-9-15)24-25-23/h4-6,8-11,13,19-20H,2-3,7,12,14H2,1H3/t19-,20-/m1/s1
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n/an/a 1.83E+3n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334209
PNG
((+/-)-threo-N-(o-Azido-benzyl)-3-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccccc1N=[N+]=[N-])c1cccc(I)c1
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(15-8-6-9-17(22)13-15)19-11-4-5-12-26(19)14-16-7-2-3-10-18(16)24-25-23/h2-3,6-10,13,19-20H,4-5,11-12,14H2,1H3/t19-,20-/m1/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334214
PNG
((+/-)-threo-N-(p-Azido-benzyl)-4-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1ccc(cc1)N=[N+]=[N-])c1ccc(I)cc1
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-7-9-17(22)10-8-16)19-4-2-3-13-26(19)14-15-5-11-18(12-6-15)24-25-23/h5-12,19-20H,2-4,13-14H2,1H3/t19-,20-/m1/s1
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n/an/a 2.76E+3n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334210
PNG
((+/-)-threo-N-(m-Azido-benzyl)-3-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1cccc(c1)N=[N+]=[N-])c1cccc(I)c1
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-7-5-8-17(22)13-16)19-10-2-3-11-26(19)14-15-6-4-9-18(12-15)24-25-23/h4-9,12-13,19-20H,2-3,10-11,14H2,1H3/t19-,20-/m1/s1
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n/an/a 4.63E+3n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50334213
PNG
((+/-)-threo-N-(m-Azido-benzyl)-4-iodomethylphenida...)
Show SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc1cccc(c1)N=[N+]=[N-])c1ccc(I)cc1
Show InChI InChI=1S/C21H23IN4O2/c1-28-21(27)20(16-8-10-17(22)11-9-16)19-7-2-3-12-26(19)14-15-5-4-6-18(13-15)24-25-23/h4-6,8-11,13,19-20H,2-3,7,12,14H2,1H3/t19-,20-/m1/s1
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n/an/a 7.97E+3n/an/an/an/an/an/a



Duquesne University Mylan School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at human DAT expressed in mouse N2A cells


Bioorg Med Chem 19: 504-12 (2011)


Article DOI: 10.1016/j.bmc.2010.11.002
BindingDB Entry DOI: 10.7270/Q29Z9567
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%