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PubMed code 20219271

Compile data set for download or QSAR
Found 10 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- and chloride-dependent betaine transporter


(Homo sapiens (Human))		BDBM50320523
PNG
(1-(3-(9H-carbazol-9-yl)propyl)-4-(4-methoxyphenyl)...)
Show SMILES COc1ccc(cc1)C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-22-13-11-21(12-14-22)27(30)15-19-28(20-16-27)17-6-18-29-25-9-4-2-7-23(25)24-8-3-5-10-26(24)29/h2-5,7-14,30H,6,15-20H2,1H3
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PubMed
 1.60E+3n/an/an/an/an/an/an/an/a



Zentrum f£r Pharmaforschung

Curated by ChEMBL


Assay Description
Binding affinity to BGT-1

Eur J Med Chem 45: 2453-66 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.029
BindingDB Entry DOI: 10.7270/Q2GH9J5D
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3


(Homo sapiens (Human))		BDBM50320523
PNG
(1-(3-(9H-carbazol-9-yl)propyl)-4-(4-methoxyphenyl)...)
Show SMILES COc1ccc(cc1)C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-22-13-11-21(12-14-22)27(30)15-19-28(20-16-27)17-6-18-29-25-9-4-2-7-23(25)24-8-3-5-10-26(24)29/h2-5,7-14,30H,6,15-20H2,1H3
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PubMed
 6.10E+3n/an/an/an/an/an/an/an/a



Zentrum f£r Pharmaforschung

Curated by ChEMBL


Assay Description
Binding affinity to GAT3

Eur J Med Chem 45: 2453-66 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.029
BindingDB Entry DOI: 10.7270/Q2GH9J5D
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))		BDBM50320523
PNG
(1-(3-(9H-carbazol-9-yl)propyl)-4-(4-methoxyphenyl)...)
Show SMILES COc1ccc(cc1)C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-22-13-11-21(12-14-22)27(30)15-19-28(20-16-27)17-6-18-29-25-9-4-2-7-23(25)24-8-3-5-10-26(24)29/h2-5,7-14,30H,6,15-20H2,1H3
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PubMed
 2.70E+4n/an/an/an/an/an/an/an/a



Zentrum f£r Pharmaforschung

Curated by ChEMBL


Assay Description
Binding affinity to GAT1

Eur J Med Chem 45: 2453-66 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.029
BindingDB Entry DOI: 10.7270/Q2GH9J5D
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))		BDBM50003634
PNG
(1-(4,4-Diphenyl-but-3-enyl)-piperidine-3-carboxyli...)
Show SMILES [#8]-[#6](=O)-[#6]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]\[#6]=[#6](\c2ccccc2)-c2ccccc2)-[#6]-1
Show InChI InChI=1S/C22H25NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)
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n/an/a 200n/an/an/an/an/an/a



Zentrum f£r Pharmaforschung

Curated by ChEMBL


Assay Description
Binding affinity to GAT1

Eur J Med Chem 45: 2453-66 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.029
BindingDB Entry DOI: 10.7270/Q2GH9J5D
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))		BDBM50020882
PNG
(1-(4,4-Diphenyl-but-3-enyl)-1,2,5,6-tetrahydro-pyr...)
Show SMILES [#8]-[#6](=O)-[#6]-1=[#6]-[#6]-[#6]-[#7](-[#6]-[#6]\[#6]=[#6](/c2ccccc2)-c2ccccc2)-[#6]-1 |t:3|
Show InChI InChI=1S/C22H23NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14H,7-8,15-17H2,(H,24,25)
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n/an/a 200n/an/an/an/an/an/a



Zentrum f£r Pharmaforschung

Curated by ChEMBL


Assay Description
Binding affinity to GAT1

Eur J Med Chem 45: 2453-66 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.029
BindingDB Entry DOI: 10.7270/Q2GH9J5D
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3


(Homo sapiens (Human))		BDBM50039246
PNG
((S)-1-(2-(tris(4-methoxyphenyl)methoxy)ethyl)piper...)
Show SMILES COc1ccc(cc1)C(OCCN1CCC[C@@H](C1)C(O)=O)(c1ccc(OC)cc1)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H35NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,33)/t22-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Zentrum f£r Pharmaforschung

Curated by ChEMBL


Assay Description
Binding affinity to GAT3

Eur J Med Chem 45: 2453-66 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.029
BindingDB Entry DOI: 10.7270/Q2GH9J5D
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 2


(Homo sapiens (Human))		BDBM90787
PNG
(1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydro...)
Show SMILES OC(=O)C1=CCCNC1 |t:3|
Show InChI InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)
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n/an/a 6.60E+4n/an/an/an/an/an/a



Zentrum f£r Pharmaforschung

Curated by ChEMBL


Assay Description
Binding affinity to GAT2

Eur J Med Chem 45: 2453-66 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.029
BindingDB Entry DOI: 10.7270/Q2GH9J5D
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 2


(Homo sapiens (Human))		BDBM50003624
PNG
((RS)-nipecotic acid | CHEMBL277498 | Nipecotic | P...)
Show SMILES OC(=O)C1CCCNC1
Show InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)
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n/an/a 6.60E+4n/an/an/an/an/an/a



Zentrum f£r Pharmaforschung

Curated by ChEMBL


Assay Description
Binding affinity to GAT2

Eur J Med Chem 45: 2453-66 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.029
BindingDB Entry DOI: 10.7270/Q2GH9J5D
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3


(Homo sapiens (Human))		BDBM90787
PNG
(1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydro...)
Show SMILES OC(=O)C1=CCCNC1 |t:3|
Show InChI InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)
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n/an/a 1.10E+5n/an/an/an/an/an/a



Zentrum f£r Pharmaforschung

Curated by ChEMBL


Assay Description
Binding affinity to GAT3

Eur J Med Chem 45: 2453-66 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.029
BindingDB Entry DOI: 10.7270/Q2GH9J5D
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 3


(Homo sapiens (Human))		BDBM50003624
PNG
((RS)-nipecotic acid | CHEMBL277498 | Nipecotic | P...)
Show SMILES OC(=O)C1CCCNC1
Show InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)
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PubMed
n/an/a 1.10E+5n/an/an/an/an/an/a



Zentrum f£r Pharmaforschung

Curated by ChEMBL


Assay Description
Binding affinity to GAT3

Eur J Med Chem 45: 2453-66 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.029
BindingDB Entry DOI: 10.7270/Q2GH9J5D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%