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PubMed code 22300887

Compile data set for download or QSAR
Found 8 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))
BDBM50363762
PNG
(CHEMBL1947088)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C(I)=C\C(F)(F)F
Show InChI InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)16-9-15-7-8-17(18(16)19(26)27-2)25(15)11-14(24)10-20(21,22)23/h3-6,10,15-18H,7-9,11H2,1-2H3/b14-10-/t15-,16+,17+,18-/m0/s1
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PubMed
0.870n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells


Bioorg Med Chem 20: 1388-95 (2012)


Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
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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PubMed
17n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells


Bioorg Med Chem 20: 1388-95 (2012)


Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50363761
PNG
(CHEMBL1947087)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C(/I)C(F)(F)F
Show InChI InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(18(15)19(26)27-2)25(14)10-9-17(24)20(21,22)23/h3-6,9,14-16,18H,7-8,10-11H2,1-2H3/b17-9-/t14-,15+,16+,18-/m0/s1
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116n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human HEK293 cells


Bioorg Med Chem 20: 1388-95 (2012)


Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50363762
PNG
(CHEMBL1947088)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C(I)=C\C(F)(F)F
Show InChI InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)16-9-15-7-8-17(18(16)19(26)27-2)25(15)11-14(24)10-20(21,22)23/h3-6,10,15-18H,7-9,11H2,1-2H3/b14-10-/t15-,16+,17+,18-/m0/s1
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188n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


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


Bioorg Med Chem 20: 1388-95 (2012)


Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50363761
PNG
(CHEMBL1947087)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C(/I)C(F)(F)F
Show InChI InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(18(15)19(26)27-2)25(14)10-9-17(24)20(21,22)23/h3-6,9,14-16,18H,7-8,10-11H2,1-2H3/b17-9-/t14-,15+,16+,18-/m0/s1
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PubMed
251n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]Citalopram from human cloned SERT receptor expressed in HEK293 cells


Bioorg Med Chem 20: 1388-95 (2012)


Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50363761
PNG
(CHEMBL1947087)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C=C(/I)C(F)(F)F
Show InChI InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)15-11-14-7-8-16(18(15)19(26)27-2)25(14)10-9-17(24)20(21,22)23/h3-6,9,14-16,18H,7-8,10-11H2,1-2H3/b17-9-/t14-,15+,16+,18-/m0/s1
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PubMed
426n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


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


Bioorg Med Chem 20: 1388-95 (2012)


Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
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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PubMed
>500n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


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


Bioorg Med Chem 20: 1388-95 (2012)


Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50363762
PNG
(CHEMBL1947088)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C\C(I)=C\C(F)(F)F
Show InChI InChI=1S/C20H23F3INO2/c1-12-3-5-13(6-4-12)16-9-15-7-8-17(18(16)19(26)27-2)25(15)11-14(24)10-20(21,22)23/h3-6,10,15-18H,7-9,11H2,1-2H3/b14-10-/t15-,16+,17+,18-/m0/s1
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PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Displacement of [3H]Citalopram from human cloned SERT receptor expressed in HEK293 cells


Bioorg Med Chem 20: 1388-95 (2012)


Article DOI: 10.1016/j.bmc.2012.01.014
BindingDB Entry DOI: 10.7270/Q26T0N3Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%