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PubMed code 25147609

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
Betaine transporter


(Homo sapiens)
BDBM50101329
PNG
(CHEMBL3326391)
Show SMILES N[C@]12C[C@H]1[C@H](CC2)C(O)=O
Show InChI InChI=1S/C7H11NO2/c8-7-2-1-4(6(9)10)5(7)3-7/h4-5H,1-3,8H2,(H,9,10)/t4-,5-,7+/m0/s1
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n/an/a 590n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human BGT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 3


(Homo sapiens)
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
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 1.12E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT3 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
Betaine transporter


(Homo sapiens)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 5.10E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human BGT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
Betaine transporter


(Homo sapiens)
BDBM50101328
PNG
(CHEMBL3040189)
Show SMILES N[C@H]1C[C@H]1CC(O)=O
Show InChI InChI=1S/C5H9NO2/c6-4-1-3(4)2-5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
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n/an/a 5.48E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human BGT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 2


(Homo sapiens)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 6.20E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT2 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 3


(Homo sapiens)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 8.92E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT3 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 1


(Homo sapiens)
BDBM50419338
PNG
(CHEMBL1446457)
Show SMILES COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc23)CC1
Show InChI InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3
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n/an/a 1.14E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 2


(Homo sapiens)
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
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 1.19E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT2 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 3


(Homo sapiens)
BDBM50101328
PNG
(CHEMBL3040189)
Show SMILES N[C@H]1C[C@H]1CC(O)=O
Show InChI InChI=1S/C5H9NO2/c6-4-1-3(4)2-5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
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n/an/a 1.39E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT3 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 2


(Homo sapiens)
BDBM50101328
PNG
(CHEMBL3040189)
Show SMILES N[C@H]1C[C@H]1CC(O)=O
Show InChI InChI=1S/C5H9NO2/c6-4-1-3(4)2-5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
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n/an/a 3.69E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT2 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 3


(Homo sapiens)
BDBM50000102
PNG
(3-aminopropanoic acidbeta-alanine | Alanine-beta |...)
Show SMILES NCCC(O)=O
Show InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
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n/an/a 4.12E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT3 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
Betaine transporter


(Homo sapiens)
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
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 7.17E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human BGT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 3


(Homo sapiens)
BDBM50101329
PNG
(CHEMBL3326391)
Show SMILES N[C@]12C[C@H]1[C@H](CC2)C(O)=O
Show InChI InChI=1S/C7H11NO2/c8-7-2-1-4(6(9)10)5(7)3-7/h4-5H,1-3,8H2,(H,9,10)/t4-,5-,7+/m0/s1
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n/an/a 7.63E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT3 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 2


(Homo sapiens)
BDBM50101329
PNG
(CHEMBL3326391)
Show SMILES N[C@]12C[C@H]1[C@H](CC2)C(O)=O
Show InChI InChI=1S/C7H11NO2/c8-7-2-1-4(6(9)10)5(7)3-7/h4-5H,1-3,8H2,(H,9,10)/t4-,5-,7+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT2 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 1


(Homo sapiens)
BDBM50101328
PNG
(CHEMBL3040189)
Show SMILES N[C@H]1C[C@H]1CC(O)=O
Show InChI InChI=1S/C5H9NO2/c6-4-1-3(4)2-5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 1


(Homo sapiens)
BDBM50101329
PNG
(CHEMBL3326391)
Show SMILES N[C@]12C[C@H]1[C@H](CC2)C(O)=O
Show InChI InChI=1S/C7H11NO2/c8-7-2-1-4(6(9)10)5(7)3-7/h4-5H,1-3,8H2,(H,9,10)/t4-,5-,7+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 2


(Homo sapiens)
BDBM50000102
PNG
(3-aminopropanoic acidbeta-alanine | Alanine-beta |...)
Show SMILES NCCC(O)=O
Show InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT2 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
GABA transporter 1


(Homo sapiens)
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
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>1.00E+5n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis


ACS Med Chem Lett 5: 889-93 (2014)


Article DOI: 10.1021/ml500134k
BindingDB Entry DOI: 10.7270/Q2WH2RS1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%