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Compile Data Set for Download or QSAR

Found 150 hits of ic50 data for polymerid = 50000110   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50368628
PNG
(ABT-569 | Abbott-70569 | Abbott-70569.1 | Gabitril...)
Show SMILES [#6]-c1ccsc1\[#6](=[#6]\[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#6]-1)-[#6](-[#8])=O)-c1sccc1-[#6]
Show InChI InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1
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n/an/a 49n/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


Bioorg Med Chem 21: 4938-50 (2013)


Article DOI: 10.1016/j.bmc.2013.06.063
BindingDB Entry DOI: 10.7270/Q2NZ891C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES [#6]-c1ccsc1\[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#6]-1)-[#6](-[#8])=O)-c1sccc1-[#6] |r|
Show InChI InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human GABA transporter-1 (hGAT1)


J Med Chem 37: 2334-42 (1994)


BindingDB Entry DOI: 10.7270/Q2P849XX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 130n/an/an/an/an/an/a



Ludwig-Maximilians-University M£nchen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in COS cells assessed as decrease in [3H]GABA uptake after 10 mins by scintillation counting analysis


Bioorg Med Chem 27: 1232-1245 (2019)


Article DOI: 10.1016/j.bmc.2019.02.015
BindingDB Entry DOI: 10.7270/Q2P272J5
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 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit uptake of [3H]- GABA by cloned human GAT-1 transporter


Bioorg Med Chem Lett 6: 1535-1540 (1996)


Article DOI: 10.1016/S0960-894X(96)00268-5
BindingDB Entry DOI: 10.7270/Q2NV9J79
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50020891
PNG
((R)-1-(4,4-Diphenyl-but-3-enyl)-piperidine-3-carbo...)
Show SMILES [#8]-[#6](=O)-[#6@@H]-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)/t20-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human GABA transporter-1 (hGAT1)


J Med Chem 37: 2334-42 (1994)


BindingDB Entry DOI: 10.7270/Q2P849XX
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES [#6]-c1ccsc1\[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#6]-1)-[#6](-[#8])=O)-c1sccc1-[#6] |r|
Show InChI InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1
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n/an/a 155n/an/an/an/an/an/a



Ludwig-Maximilians-Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of NO711 binding to human GAT1 expressed in COS cell membranes preincubated for 25 mins by LC-ESI-MS/MS analysis


J Med Chem 61: 10310-10332 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01602
BindingDB Entry DOI: 10.7270/Q2NS0Z8M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 1


(Homo sapiens (Human))
BDBM50003618
PNG
(1-{2-[Bis-(4-trifluoromethyl-phenyl)-methoxy]-ethy...)
Show SMILES OC(=O)C1=CCCN(CCOC(c2ccc(cc2)C(F)(F)F)c2ccc(cc2)C(F)(F)F)C1 |t:3|
Show InChI InChI=1S/C23H21F6NO3/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32/h2-10,20H,1,11-14H2,(H,31,32)
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n/an/a 260n/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human GABA transporter-1 (hGAT1)


J Med Chem 37: 2334-42 (1994)


BindingDB Entry DOI: 10.7270/Q2P849XX
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES [#6]-c1ccsc1\[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#6]-1)-[#6](-[#8])=O)-c1sccc1-[#6] |r|
Show InChI InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1
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n/an/a 280n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of GAT1 transport activity


Bioorg Med Chem Lett 16: 225-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.004
BindingDB Entry DOI: 10.7270/Q29887SD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50437144
PNG
(CHEMBL1190271)
Show SMILES OC(=O)[C@@H]1CCCN(CCOCCN2c3ccccc3Sc3ccccc23)C1 |r|
Show InChI InChI=1S/C22H26N2O3S/c25-22(26)17-6-5-11-23(16-17)12-14-27-15-13-24-18-7-1-3-9-20(18)28-21-10-4-2-8-19(21)24/h1-4,7-10,17H,5-6,11-16H2,(H,25,26)/t17-/m1/s1
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n/an/a 309n/an/an/an/an/an/a



Zentrum f£r Pharmaforschung

Curated by ChEMBL


Assay Description
Inhibition of GABA uptake at GAT-1 (unknown origin)


Eur J Med Chem 65: 487-99 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.063
BindingDB Entry DOI: 10.7270/Q20V8F5W
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50175792
PNG
((R)-1-[4,4-bis(3-(phenoxymethyl)-2-thienyl)-3-bute...)
Show SMILES [#8]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]\[#6]=[#6](\c2sccc2-[#6]-[#8]-c2ccccc2)-c2sccc2-[#6]-[#8]-c2ccccc2)-[#6]-1
Show InChI InChI=1S/C32H33NO4S2/c34-32(35)24-9-7-17-33(21-24)18-8-14-29(30-25(15-19-38-30)22-36-27-10-3-1-4-11-27)31-26(16-20-39-31)23-37-28-12-5-2-6-13-28/h1-6,10-16,19-20,24H,7-9,17-18,21-23H2,(H,34,35)/t24-/m1/s1
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n/an/a 340n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of GAT1 transport activity


Bioorg Med Chem Lett 16: 225-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.004
BindingDB Entry DOI: 10.7270/Q29887SD
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES [#6]-c1ccsc1\[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#6]-1)-[#6](-[#8])=O)-c1sccc1-[#6] |r|
Show InChI InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1
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n/an/a 380n/an/an/an/an/an/a



Ludwig-Maximilians-Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in HEK293 cells by [3H]GABA uptake assay


Bioorg Med Chem 23: 1284-306 (2015)


Article DOI: 10.1016/j.bmc.2015.01.035
BindingDB Entry DOI: 10.7270/Q2QR4ZTK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50437145
PNG
(CHEMBL1196076)
Show SMILES OC(=O)[C@@H]1CCCN(CCOCCN2c3ccccc3C=Cc3ccccc23)C1 |r,c:21|
Show InChI InChI=1S/C24H28N2O3/c27-24(28)21-8-5-13-25(18-21)14-16-29-17-15-26-22-9-3-1-6-19(22)11-12-20-7-2-4-10-23(20)26/h1-4,6-7,9-12,21H,5,8,13-18H2,(H,27,28)/t21-/m1/s1
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n/an/a 646n/an/an/an/an/an/a



Zentrum f£r Pharmaforschung

Curated by ChEMBL


Assay Description
Inhibition of GABA uptake at GAT-1 (unknown origin)


Eur J Med Chem 65: 487-99 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.063
BindingDB Entry DOI: 10.7270/Q20V8F5W
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50175796
PNG
(1-(4,4-bis(3-(phenoxymethyl)thiophen-2-yl)but-3-en...)
Show SMILES [#8]-[#6](=O)-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]\[#6]=[#6](\c1sccc1-[#6]-[#8]-c1ccccc1)-c1sccc1-[#6]-[#8]-c1ccccc1
Show InChI InChI=1S/C32H33NO4S2/c34-32(35)29-15-7-8-18-33(29)19-9-14-28(30-24(16-20-38-30)22-36-26-10-3-1-4-11-26)31-25(17-21-39-31)23-37-27-12-5-2-6-13-27/h1-6,10-14,16-17,20-21,29H,7-9,15,18-19,22-23H2,(H,34,35)
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n/an/a 650n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of GAT1 transport activity


Bioorg Med Chem Lett 16: 225-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.004
BindingDB Entry DOI: 10.7270/Q29887SD
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50175799
PNG
((R)-1-(4,4-bis(3-(cyclohexyloxymethyl)thiophen-2-y...)
Show SMILES [#8]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]\[#6]=[#6](\c2sccc2-[#6]-[#8]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-c2sccc2-[#6]-[#8]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#6]-1
Show InChI InChI=1S/C32H45NO4S2/c34-32(35)24-9-7-17-33(21-24)18-8-14-29(30-25(15-19-38-30)22-36-27-10-3-1-4-11-27)31-26(16-20-39-31)23-37-28-12-5-2-6-13-28/h14-16,19-20,24,27-28H,1-13,17-18,21-23H2,(H,34,35)/t24-/m1/s1
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n/an/a 680n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of GAT1 transport activity


Bioorg Med Chem Lett 16: 225-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.004
BindingDB Entry DOI: 10.7270/Q29887SD
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50063498
PNG
(CHEMBL3398501)
Show SMILES [H][C@@]1([#6]-[#6]-[#6]-[#7]1-[#6]-[#6]\[#6]=[#6](/c1sccc1-[#6])-c1sccc1-[#6])[#6@H](-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C20H25NO3S2/c1-13-7-11-25-18(13)15(19-14(2)8-12-26-19)5-3-9-21-10-4-6-16(21)17(22)20(23)24/h5,7-8,11-12,16-17,22H,3-4,6,9-10H2,1-2H3,(H,23,24)/t16-,17+/m1/s1
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n/an/a 724n/an/an/an/an/an/a



Ludwig-Maximilians-Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in HEK293 cells by [3H]GABA uptake assay


Bioorg Med Chem 23: 1284-306 (2015)


Article DOI: 10.1016/j.bmc.2015.01.035
BindingDB Entry DOI: 10.7270/Q2QR4ZTK
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50175783
PNG
((R)-1-(4,4-bis(3-(benzyloxymethyl)thiophen-2-yl)bu...)
Show SMILES [#8]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]\[#6]=[#6](\c2sccc2-[#6]-[#8]-[#6]-c2ccccc2)-c2sccc2-[#6]-[#8]-[#6]-c2ccccc2)-[#6]-1
Show InChI InChI=1S/C34H37NO4S2/c36-34(37)28-13-7-17-35(21-28)18-8-14-31(32-29(15-19-40-32)24-38-22-26-9-3-1-4-10-26)33-30(16-20-41-33)25-39-23-27-11-5-2-6-12-27/h1-6,9-12,14-16,19-20,28H,7-8,13,17-18,21-25H2,(H,36,37)/t28-/m1/s1
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n/an/a 840n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of GAT1 transport activity


Bioorg Med Chem Lett 16: 225-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.004
BindingDB Entry DOI: 10.7270/Q29887SD
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50175790
PNG
(1-(4,4-bis(3-(cyclohexyloxymethyl)thiophen-2-yl)bu...)
Show SMILES [#8]-[#6](=O)-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]\[#6]=[#6](\c1sccc1-[#6]-[#8]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-c1sccc1-[#6]-[#8]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1
Show InChI InChI=1S/C32H45NO4S2/c34-32(35)29-15-7-8-18-33(29)19-9-14-28(30-24(16-20-38-30)22-36-26-10-3-1-4-11-26)31-25(17-21-39-31)23-37-27-12-5-2-6-13-27/h14,16-17,20-21,26-27,29H,1-13,15,18-19,22-23H2,(H,34,35)
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n/an/a 940n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of GAT1 transport activity


Bioorg Med Chem Lett 16: 225-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.004
BindingDB Entry DOI: 10.7270/Q29887SD
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50175784
PNG
(1-(4,4-bis(3-(cyclohexyloxymethyl)thiophen-2-yl)bu...)
Show SMILES [#8]-[#6](=O)-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]\[#6]=[#6](\c2sccc2-[#6]-[#8]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-c2sccc2-[#6]-[#8]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#6]-[#6]-1
Show InChI InChI=1S/C32H45NO4S2/c34-32(35)24-13-18-33(19-14-24)17-7-12-29(30-25(15-20-38-30)22-36-27-8-3-1-4-9-27)31-26(16-21-39-31)23-37-28-10-5-2-6-11-28/h12,15-16,20-21,24,27-28H,1-11,13-14,17-19,22-23H2,(H,34,35)
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n/an/a 1.24E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of GAT1 transport activity


Bioorg Med Chem Lett 16: 225-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.004
BindingDB Entry DOI: 10.7270/Q29887SD
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50175791
PNG
(1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)piperi...)
Show SMILES [#6]-c1ccsc1\[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6](-[#8])=O)-c1sccc1-[#6]
Show InChI InChI=1S/C20H25NO2S2/c1-14-8-12-24-18(14)16(19-15(2)9-13-25-19)6-5-11-21-10-4-3-7-17(21)20(22)23/h6,8-9,12-13,17H,3-5,7,10-11H2,1-2H3,(H,22,23)
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n/an/a 1.36E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of GAT1 transport activity


Bioorg Med Chem Lett 16: 225-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.004
BindingDB Entry DOI: 10.7270/Q29887SD
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50003627
PNG
(1-(2-Trityloxy-ethyl)-piperidine-3-carboxylic acid...)
Show SMILES OC(=O)C1CCCN(CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
Show InChI InChI=1S/C27H29NO3/c29-26(30)22-11-10-18-28(21-22)19-20-31-27(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-17,22H,10-11,18-21H2,(H,29,30)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human GABA transporter-1 (hGAT1)


J Med Chem 37: 2334-42 (1994)


BindingDB Entry DOI: 10.7270/Q2P849XX
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50175786
PNG
(1-(4,4-bis(3-(phenoxymethyl)thiophen-2-yl)but-3-en...)
Show SMILES [#8]-[#6](=O)-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]\[#6]=[#6](\c2sccc2-[#6]-[#8]-c2ccccc2)-c2sccc2-[#6]-[#8]-c2ccccc2)-[#6]-[#6]-1
Show InChI InChI=1S/C32H33NO4S2/c34-32(35)24-13-18-33(19-14-24)17-7-12-29(30-25(15-20-38-30)22-36-27-8-3-1-4-9-27)31-26(16-21-39-31)23-37-28-10-5-2-6-11-28/h1-6,8-12,15-16,20-21,24H,7,13-14,17-19,22-23H2,(H,34,35)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of GAT1 transport activity


Bioorg Med Chem Lett 16: 225-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.004
BindingDB Entry DOI: 10.7270/Q29887SD
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50063503
PNG
(CHEMBL3398499)
Show SMILES [H][C@@]1([#6]-[#6]-[#6]-[#7]1-[#6]-[#6]\[#6]=[#6](/c1ccccc1)-c1ccccc1)[#6@H](-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C22H25NO3/c24-21(22(25)26)20-14-8-16-23(20)15-7-13-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-13,20-21,24H,7-8,14-16H2,(H,25,26)/t20-,21+/m1/s1
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n/an/a 1.91E+3n/an/an/an/an/an/a



Ludwig-Maximilians-Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in HEK293 cells by [3H]GABA uptake assay


Bioorg Med Chem 23: 1284-306 (2015)


Article DOI: 10.1016/j.bmc.2015.01.035
BindingDB Entry DOI: 10.7270/Q2QR4ZTK
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50175788
PNG
((R)-1-(4,4-bis(3-(methoxymethyl)thiophen-2-yl)but-...)
Show SMILES [#6]-[#8]-[#6]-c1ccsc1\[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#6]-1)-[#6](-[#8])=O)-c1sccc1-[#6]-[#8]-[#6]
Show InChI InChI=1S/C22H29NO4S2/c1-26-14-17-7-11-28-20(17)19(21-18(15-27-2)8-12-29-21)6-4-10-23-9-3-5-16(13-23)22(24)25/h6-8,11-12,16H,3-5,9-10,13-15H2,1-2H3,(H,24,25)/t16-/m1/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of GAT1 transport activity


Bioorg Med Chem Lett 16: 225-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.004
BindingDB Entry DOI: 10.7270/Q29887SD
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM24183
PNG
(4-amino-n-[2,3-3H]butyric acid | 4-aminobutanoic a...)
Show SMILES NCCCC(O)=O
Show InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen , 2100 Copenhagen, Denmark.

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method


J Med Chem 60: 8834-8846 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00924
BindingDB Entry DOI: 10.7270/Q2M61NN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50039239
PNG
(1-[2-(9-Phenyl-9H-fluoren-9-yloxy)-ethyl]-piperidi...)
Show SMILES OC(=O)C1CCCN(CCOC2(c3ccccc3-c3ccccc23)c2ccccc2)C1
Show InChI InChI=1S/C27H27NO3/c29-26(30)20-9-8-16-28(19-20)17-18-31-27(21-10-2-1-3-11-21)24-14-6-4-12-22(24)23-13-5-7-15-25(23)27/h1-7,10-15,20H,8-9,16-19H2,(H,29,30)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human GABA transporter-1 (hGAT1)


J Med Chem 37: 2334-42 (1994)


BindingDB Entry DOI: 10.7270/Q2P849XX
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM24183
PNG
(4-amino-n-[2,3-3H]butyric acid | 4-aminobutanoic a...)
Show SMILES NCCCC(O)=O
Show InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
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n/an/a 3.31E+3n/an/an/an/an/an/a



Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen , 2100 Copenhagen, Denmark.

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method


J Med Chem 60: 8834-8846 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00924
BindingDB Entry DOI: 10.7270/Q2M61NN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50367949
PNG
(CHEMBL1788265)
Show SMILES OC(=O)C[C@H]1CCNC1 |r|
Show InChI InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...


J Med Chem 62: 5797-5809 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00026
BindingDB Entry DOI: 10.7270/Q2D2222H
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50367949
PNG
(CHEMBL1788265)
Show SMILES OC(=O)C[C@H]1CCNC1 |r|
Show InChI InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...


J Med Chem 62: 5797-5809 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00026
BindingDB Entry DOI: 10.7270/Q2D2222H
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50013223
PNG
(CHEMBL349005 | Pyrrolidin-3-yl-acetic acid ((S)-(+...)
Show SMILES OC(=O)C[C@@H]1CCNC1
Show InChI InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...


J Med Chem 62: 5797-5809 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00026
BindingDB Entry DOI: 10.7270/Q2D2222H
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50013223
PNG
(CHEMBL349005 | Pyrrolidin-3-yl-acetic acid ((S)-(+...)
Show SMILES OC(=O)C[C@@H]1CCNC1
Show InChI InChI=1S/C6H11NO2/c8-6(9)3-5-1-2-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...


J Med Chem 62: 5797-5809 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00026
BindingDB Entry DOI: 10.7270/Q2D2222H
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50063508
PNG
(CHEMBL3398500)
Show SMILES [H][C@@]1([#6]-[#6]-[#6]-[#7]1-[#6]-[#6]\[#6]=[#6](/c1sccc1-[#6])-c1sccc1-[#6])[#6@@H](-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C20H25NO3S2/c1-13-7-11-25-18(13)15(19-14(2)8-12-26-19)5-3-9-21-10-4-6-16(21)17(22)20(23)24/h5,7-8,11-12,16-17,22H,3-4,6,9-10H2,1-2H3,(H,23,24)/t16-,17-/m1/s1
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n/an/a 4.17E+3n/an/an/an/an/an/a



Ludwig-Maximilians-Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in HEK293 cells by [3H]GABA uptake assay


Bioorg Med Chem 23: 1284-306 (2015)


Article DOI: 10.1016/j.bmc.2015.01.035
BindingDB Entry DOI: 10.7270/Q2QR4ZTK
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50175793
PNG
(1-(4,4-bis(3-(benzyloxymethyl)thiophen-2-yl)but-3-...)
Show SMILES [#8]-[#6](=O)-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]\[#6]=[#6](\c2sccc2-[#6]-[#8]-[#6]-c2ccccc2)-c2sccc2-[#6]-[#8]-[#6]-c2ccccc2)-[#6]-[#6]-1
Show InChI InChI=1S/C34H37NO4S2/c36-34(37)28-13-18-35(19-14-28)17-7-12-31(32-29(15-20-40-32)24-38-22-26-8-3-1-4-9-26)33-30(16-21-41-33)25-39-23-27-10-5-2-6-11-27/h1-6,8-12,15-16,20-21,28H,7,13-14,17-19,22-25H2,(H,36,37)
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n/an/a 4.34E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of GAT1 transport activity


Bioorg Med Chem Lett 16: 225-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.004
BindingDB Entry DOI: 10.7270/Q29887SD
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM24183
PNG
(4-amino-n-[2,3-3H]butyric acid | 4-aminobutanoic a...)
Show SMILES NCCCC(O)=O
Show InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human GABA transporter-1 (hGAT1)


J Med Chem 37: 2334-42 (1994)


BindingDB Entry DOI: 10.7270/Q2P849XX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50039243
PNG
(1-[2-(9-Phenyl-9H-xanthen-9-yloxy)-ethyl]-piperidi...)
Show SMILES OC(=O)C1CCCN(CCOC2(c3ccccc3)c3ccccc3Oc3ccccc23)C1
Show InChI InChI=1S/C27H27NO4/c29-26(30)20-9-8-16-28(19-20)17-18-31-27(21-10-2-1-3-11-21)22-12-4-6-14-24(22)32-25-15-7-5-13-23(25)27/h1-7,10-15,20H,8-9,16-19H2,(H,29,30)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human GABA transporter-1 (hGAT1)


J Med Chem 37: 2334-42 (1994)


BindingDB Entry DOI: 10.7270/Q2P849XX
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM24183
PNG
(4-amino-n-[2,3-3H]butyric acid | 4-aminobutanoic a...)
Show SMILES NCCCC(O)=O
Show InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Ludwig-Maximilians-University M£nchen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in COS cells assessed as decrease in [3H]GABA uptake after 10 mins by scintillation counting analysis


Bioorg Med Chem 27: 1232-1245 (2019)


Article DOI: 10.1016/j.bmc.2019.02.015
BindingDB Entry DOI: 10.7270/Q2P272J5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50020883
PNG
((R)-Piperidine-3-carboxylic acid | (R)-nipecotic a...)
Show SMILES OC(=O)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
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n/an/a 5.90E+3n/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human GABA transporter-1 (hGAT1)


J Med Chem 37: 2334-42 (1994)


BindingDB Entry DOI: 10.7270/Q2P849XX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50020883
PNG
((R)-Piperidine-3-carboxylic acid | (R)-nipecotic a...)
Show SMILES OC(=O)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
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n/an/a 5.90E+3n/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


Bioorg Med Chem 21: 4938-50 (2013)


Article DOI: 10.1016/j.bmc.2013.06.063
BindingDB Entry DOI: 10.7270/Q2NZ891C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50020883
PNG
((R)-Piperidine-3-carboxylic acid | (R)-nipecotic a...)
Show SMILES OC(=O)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
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n/an/a 5.96E+3n/an/an/an/an/an/a



Ludwig-Maximilians-University M£nchen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in COS cells assessed as decrease in [3H]GABA uptake after 10 mins by scintillation counting analysis


Bioorg Med Chem 27: 1232-1245 (2019)


Article DOI: 10.1016/j.bmc.2019.02.015
BindingDB Entry DOI: 10.7270/Q2P272J5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50039249
PNG
(1-{2-[(4-Methoxy-phenyl)-diphenyl-methoxy]-ethyl}-...)
Show SMILES COc1ccc(cc1)C(OCCN1CCCC(C1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H31NO4/c1-32-26-16-14-25(15-17-26)28(23-10-4-2-5-11-23,24-12-6-3-7-13-24)33-20-19-29-18-8-9-22(21-29)27(30)31/h2-7,10-17,22H,8-9,18-21H2,1H3,(H,30,31)
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n/an/a 6.90E+3n/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human GABA transporter-1 (hGAT1)


J Med Chem 37: 2334-42 (1994)


BindingDB Entry DOI: 10.7270/Q2P849XX
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50175800
PNG
((R)-1-(4,4-bis(3-(isopropoxymethyl)thiophen-2-yl)b...)
Show SMILES [#6]-[#6](-[#6])-[#8]-[#6]-c1ccsc1\[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#6]-1)-[#6](-[#8])=O)-c1sccc1-[#6]-[#8]-[#6](-[#6])-[#6]
Show InChI InChI=1S/C26H37NO4S2/c1-18(2)30-16-21-9-13-32-24(21)23(25-22(10-14-33-25)17-31-19(3)4)8-6-12-27-11-5-7-20(15-27)26(28)29/h8-10,13-14,18-20H,5-7,11-12,15-17H2,1-4H3,(H,28,29)/t20-/m1/s1
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n/an/a 7.10E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of GAT1 transport activity


Bioorg Med Chem Lett 16: 225-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.004
BindingDB Entry DOI: 10.7270/Q29887SD
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(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 8.00E+3n/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human GABA transporter-1 (hGAT1)


J Med Chem 37: 2334-42 (1994)


BindingDB Entry DOI: 10.7270/Q2P849XX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(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 8.00E+3n/an/an/an/an/an/a



Ludwig-Maximilians-University M£nchen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in COS cells assessed as decrease in [3H]GABA uptake after 10 mins by scintillation counting analysis


Bioorg Med Chem 27: 1232-1245 (2019)


Article DOI: 10.1016/j.bmc.2019.02.015
BindingDB Entry DOI: 10.7270/Q2P272J5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM24183
PNG
(4-amino-n-[2,3-3H]butyric acid | 4-aminobutanoic a...)
Show SMILES NCCCC(O)=O
Show InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting...


J Med Chem 62: 5797-5809 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00026
BindingDB Entry DOI: 10.7270/Q2D2222H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50039252
PNG
(1-{2-[(3-Fluoro-4-methoxy-phenyl)-(3-fluoro-phenyl...)
Show SMILES COc1ccc(cc1F)C(OCCN1CCCC(C1)C(O)=O)(c1ccccc1)c1cccc(F)c1
Show InChI InChI=1S/C28H29F2NO4/c1-34-26-13-12-23(18-25(26)30)28(21-8-3-2-4-9-21,22-10-5-11-24(29)17-22)35-16-15-31-14-6-7-20(19-31)27(32)33/h2-5,8-13,17-18,20H,6-7,14-16,19H2,1H3,(H,32,33)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human GABA transporter-1 (hGAT1)


J Med Chem 37: 2334-42 (1994)


BindingDB Entry DOI: 10.7270/Q2P849XX
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
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
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50175795
PNG
(1-(4,4-bis(3-(methoxymethyl)thiophen-2-yl)but-3-en...)
Show SMILES [#6]-[#8]-[#6]-c1ccsc1\[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6](-[#8])=O)-c1sccc1-[#6]-[#8]-[#6]
Show InChI InChI=1S/C22H29NO4S2/c1-26-14-16-8-12-28-20(16)18(21-17(15-27-2)9-13-29-21)6-5-11-23-10-4-3-7-19(23)22(24)25/h6,8-9,12-13,19H,3-5,7,10-11,14-15H2,1-2H3,(H,24,25)
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n/an/a 1.23E+4n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of GAT1 transport activity


Bioorg Med Chem Lett 16: 225-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.004
BindingDB Entry DOI: 10.7270/Q29887SD
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(Homo sapiens (Human))
BDBM50063511
PNG
(CHEMBL3398498)
Show SMILES [H][C@@]1([#6]-[#6]-[#6]-[#7]1-[#6]-[#6]\[#6]=[#6](/c1ccccc1)-c1ccccc1)[#6@@H](-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C22H25NO3/c24-21(22(25)26)20-14-8-16-23(20)15-7-13-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-13,20-21,24H,7-8,14-16H2,(H,25,26)/t20-,21-/m1/s1
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n/an/a 1.38E+4n/an/an/an/an/an/a



Ludwig-Maximilians-Universit£t M£nchen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in HEK293 cells by [3H]GABA uptake assay


Bioorg Med Chem 23: 1284-306 (2015)


Article DOI: 10.1016/j.bmc.2015.01.035
BindingDB Entry DOI: 10.7270/Q2QR4ZTK
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent GABA transporter 1


(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 1.40E+4n/an/an/an/an/an/a



Ludwig-Maximilians-University M£nchen

Curated by ChEMBL


Assay Description
Inhibition of human GAT1 expressed in COS cells assessed as decrease in [3H]GABA uptake after 10 mins by scintillation counting analysis


Bioorg Med Chem 27: 1232-1245 (2019)


Article DOI: 10.1016/j.bmc.2019.02.015
BindingDB Entry DOI: 10.7270/Q2P272J5
More data for this
Ligand-Target Pair
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