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PubMed code 22082561

Compile data set for download or QSAR
Found 9 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))
BDBM50401014
PNG
(CHEMBL2206307)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)N2CCF
Show InChI InChI=1S/C17H21ClFNO2/c1-22-17(21)16-14(11-2-4-12(18)5-3-11)10-13-6-7-15(16)20(13)9-8-19/h2-5,13-16H,6-10H2,1H3/t13-,14+,15+,16-/m0/s1
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PubMed
8n/an/an/an/an/an/an/an/a



Johannes Gutenberg University

Curated by ChEMBL


Assay Description
Binding affinity to DAT


Bioorg Med Chem Lett 22: 679-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.053
BindingDB Entry DOI: 10.7270/Q2ZW1N2D
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50296249
PNG
((1R,2S,3S,5S)-methyl 8-(4-fluorobut-2-ynyl)-3-p-to...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2CC#CCF
Show InChI InChI=1S/C20H24FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h5-8,16-19H,9-13H2,1-2H3/t16-,17+,18+,19-/m0/s1
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PubMed
n/an/a 1.93n/an/an/an/an/an/a



Johannes Gutenberg University

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35,428 from human DAT expressed in HEK293 cells


Bioorg Med Chem Lett 22: 679-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.053
BindingDB Entry DOI: 10.7270/Q2ZW1N2D
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50296249
PNG
((1R,2S,3S,5S)-methyl 8-(4-fluorobut-2-ynyl)-3-p-to...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2CC#CCF
Show InChI InChI=1S/C20H24FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h5-8,16-19H,9-13H2,1-2H3/t16-,17+,18+,19-/m0/s1
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n/an/a 3.26n/an/an/an/an/an/a



Johannes Gutenberg University

Curated by ChEMBL


Assay Description
Displacement of [3H]DA from human DAT expressed in HEK293 cells


Bioorg Med Chem Lett 22: 679-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.053
BindingDB Entry DOI: 10.7270/Q2ZW1N2D
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50296249
PNG
((1R,2S,3S,5S)-methyl 8-(4-fluorobut-2-ynyl)-3-p-to...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2CC#CCF
Show InChI InChI=1S/C20H24FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h5-8,16-19H,9-13H2,1-2H3/t16-,17+,18+,19-/m0/s1
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n/an/a 22.5n/an/an/an/an/an/a



Johannes Gutenberg University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem Lett 22: 679-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.053
BindingDB Entry DOI: 10.7270/Q2ZW1N2D
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50296249
PNG
((1R,2S,3S,5S)-methyl 8-(4-fluorobut-2-ynyl)-3-p-to...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2CC#CCF
Show InChI InChI=1S/C20H24FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h5-8,16-19H,9-13H2,1-2H3/t16-,17+,18+,19-/m0/s1
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n/an/a 31.0n/an/an/an/an/an/a



Johannes Gutenberg University

Curated by ChEMBL


Assay Description
Displacement of [3H]NE from human NET expressed in HEK293 cells


Bioorg Med Chem Lett 22: 679-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.053
BindingDB Entry DOI: 10.7270/Q2ZW1N2D
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50296249
PNG
((1R,2S,3S,5S)-methyl 8-(4-fluorobut-2-ynyl)-3-p-to...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2CC#CCF
Show InChI InChI=1S/C20H24FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h5-8,16-19H,9-13H2,1-2H3/t16-,17+,18+,19-/m0/s1
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n/an/a 108n/an/an/an/an/an/a



Johannes Gutenberg University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 22: 679-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.053
BindingDB Entry DOI: 10.7270/Q2ZW1N2D
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50296249
PNG
((1R,2S,3S,5S)-methyl 8-(4-fluorobut-2-ynyl)-3-p-to...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2CC#CCF
Show InChI InChI=1S/C20H24FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h5-8,16-19H,9-13H2,1-2H3/t16-,17+,18+,19-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Johannes Gutenberg University

Curated by ChEMBL


Assay Description
Displacement of [3H]5-HT from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 22: 679-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.053
BindingDB Entry DOI: 10.7270/Q2ZW1N2D
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50401015
PNG
(CHEMBL1947086)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\CF
Show InChI InChI=1S/C20H26FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h3-8,16-19H,9-13H2,1-2H3/b4-3+/t16-,17+,18+,19-/m0/s1
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n/an/an/a 9n/an/an/an/an/a



Johannes Gutenberg University

Curated by ChEMBL


Assay Description
Binding affinity to rat DAT


Bioorg Med Chem Lett 22: 679-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.053
BindingDB Entry DOI: 10.7270/Q2ZW1N2D
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50296782
PNG
((1R,2S,3S,5S)-methyl 8-((E)-3-iodoallyl)-3-p-tolyl...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C\I
Show InChI InChI=1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(18(16)19(22)23-2)21(15)11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/b10-3+/t15-,16+,17+,18-/m0/s1
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n/an/an/a 4n/an/an/an/an/a



Johannes Gutenberg University

Curated by ChEMBL


Assay Description
Binding affinity to rat DAT


Bioorg Med Chem Lett 22: 679-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.053
BindingDB Entry DOI: 10.7270/Q2ZW1N2D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%