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Compile Data Set for Download or QSAR

Found 90 hits from Budapest University of Technology and Economics   
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
GABA transporter 1


(Rattus norvegicus)
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 1.62E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50155858
PNG
((E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl...)
Show SMILES CCOC(=O)CN(C)C(C)C(=C\C(=O)OCC)\c1ccccc1
Show InChI InChI=1S/C18H25NO4/c1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2/h7-12,14H,5-6,13H2,1-4H3/b16-12-
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n/an/a 1.67E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM90787
PNG
(1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydro...)
Show SMILES OC(=O)C1=CCCNC1
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 1.68E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM90787
PNG
(1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydro...)
Show SMILES OC(=O)C1=CCCNC1
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 1.68E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C
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 1.71E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50155858
PNG
((E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl...)
Show SMILES CCOC(=O)CN(C)C(C)C(=C\C(=O)OCC)\c1ccccc1
Show InChI InChI=1S/C18H25NO4/c1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2/h7-12,14H,5-6,13H2,1-4H3/b16-12-
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n/an/a 1.73E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50155855
PNG
((Z)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl...)
Show SMILES CCOC(=O)CN(C)C(C)C(=C/C(=O)OCC)\c1ccccc1
Show InChI InChI=1S/C18H25NO4/c1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2/h7-12,14H,5-6,13H2,1-4H3/b16-12+
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n/an/a 1.75E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM90787
PNG
(1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydro...)
Show SMILES OC(=O)C1=CCCNC1
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 1.76E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chloride-dependent GABA transporter 1TM2 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020888
PNG
((S)-Piperidine-3-carboxylic acid | (S)-nipecotic a...)
Show SMILES OC(=O)[C@H]1CCCNC1
Show InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
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n/an/a 1.77E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C
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 1.78E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C
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 1.79E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chloride-dependent GABA transporter 1TM2 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
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 1.79E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
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 1.80E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
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 1.83E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020888
PNG
((S)-Piperidine-3-carboxylic acid | (S)-nipecotic a...)
Show SMILES OC(=O)[C@H]1CCCNC1
Show InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
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n/an/a 1.83E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM90787
PNG
(1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydro...)
Show SMILES OC(=O)C1=CCCNC1
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 1.85E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C
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 1.87E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM90787
PNG
(1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydro...)
Show SMILES OC(=O)C1=CCCNC1
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 1.87E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020883
PNG
((R)-Piperidine-3-carboxylic acid | (R)-nipecotic a...)
Show SMILES OC(=O)[C@@H]1CCCNC1
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 1.88E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020883
PNG
((R)-Piperidine-3-carboxylic acid | (R)-nipecotic a...)
Show SMILES OC(=O)[C@@H]1CCCNC1
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 1.90E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM90787
PNG
(1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydro...)
Show SMILES OC(=O)C1=CCCNC1
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 1.91E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50155855
PNG
((Z)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl...)
Show SMILES CCOC(=O)CN(C)C(C)C(=C/C(=O)OCC)\c1ccccc1
Show InChI InChI=1S/C18H25NO4/c1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2/h7-12,14H,5-6,13H2,1-4H3/b16-12+
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PubMed
n/an/a 1.93E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chloride-dependent GABA transporter 1TM2 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020883
PNG
((R)-Piperidine-3-carboxylic acid | (R)-nipecotic a...)
Show SMILES OC(=O)[C@@H]1CCCNC1
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 1.94E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020883
PNG
((R)-Piperidine-3-carboxylic acid | (R)-nipecotic a...)
Show SMILES OC(=O)[C@@H]1CCCNC1
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 1.95E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020883
PNG
((R)-Piperidine-3-carboxylic acid | (R)-nipecotic a...)
Show SMILES OC(=O)[C@@H]1CCCNC1
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 1.97E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
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 1.97E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chloride-dependent GABA transporter 1TM2 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020883
PNG
((R)-Piperidine-3-carboxylic acid | (R)-nipecotic a...)
Show SMILES OC(=O)[C@@H]1CCCNC1
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 2.00E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020888
PNG
((S)-Piperidine-3-carboxylic acid | (S)-nipecotic a...)
Show SMILES OC(=O)[C@H]1CCCNC1
Show InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
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 2.12E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C
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 2.12E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C
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 2.13E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020883
PNG
((R)-Piperidine-3-carboxylic acid | (R)-nipecotic a...)
Show SMILES OC(=O)[C@@H]1CCCNC1
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 2.14E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chloride-dependent GABA transporter 1TM2 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C
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 2.14E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
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 2.15E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50155855
PNG
((Z)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl...)
Show SMILES CCOC(=O)CN(C)C(C)C(=C/C(=O)OCC)\c1ccccc1
Show InChI InChI=1S/C18H25NO4/c1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2/h7-12,14H,5-6,13H2,1-4H3/b16-12+
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n/an/a 2.18E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50155855
PNG
((Z)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl...)
Show SMILES CCOC(=O)CN(C)C(C)C(=C/C(=O)OCC)\c1ccccc1
Show InChI InChI=1S/C18H25NO4/c1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2/h7-12,14H,5-6,13H2,1-4H3/b16-12+
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n/an/a 2.20E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020888
PNG
((S)-Piperidine-3-carboxylic acid | (S)-nipecotic a...)
Show SMILES OC(=O)[C@H]1CCCNC1
Show InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
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PubMed
n/an/a 2.21E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM90787
PNG
(1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydro...)
Show SMILES OC(=O)C1=CCCNC1
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 2.26E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50155855
PNG
((Z)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl...)
Show SMILES CCOC(=O)CN(C)C(C)C(=C/C(=O)OCC)\c1ccccc1
Show InChI InChI=1S/C18H25NO4/c1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2/h7-12,14H,5-6,13H2,1-4H3/b16-12+
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n/an/a 2.43E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020888
PNG
((S)-Piperidine-3-carboxylic acid | (S)-nipecotic a...)
Show SMILES OC(=O)[C@H]1CCCNC1
Show InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
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n/an/a 2.45E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020888
PNG
((S)-Piperidine-3-carboxylic acid | (S)-nipecotic a...)
Show SMILES OC(=O)[C@H]1CCCNC1
Show InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
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n/an/a 2.49E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chloride-dependent GABA transporter 1TM2 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C
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 2.50E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
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 2.50E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C
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 2.52E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM90787
PNG
(1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydro...)
Show SMILES OC(=O)C1=CCCNC1
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 2.56E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020883
PNG
((R)-Piperidine-3-carboxylic acid | (R)-nipecotic a...)
Show SMILES OC(=O)[C@@H]1CCCNC1
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 2.56E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Thr-89) of Sodium- and chloride-dependent GABA transporter 1TM2 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM90787
PNG
(1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydro...)
Show SMILES OC(=O)C1=CCCNC1
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 2.59E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
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 2.60E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50020883
PNG
((R)-Piperidine-3-carboxylic acid | (R)-nipecotic a...)
Show SMILES OC(=O)[C@@H]1CCCNC1
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 2.60E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
GABA transporter 1


(Rattus norvegicus)
BDBM50155855
PNG
((Z)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl...)
Show SMILES CCOC(=O)CN(C)C(C)C(=C/C(=O)OCC)\c1ccccc1
Show InChI InChI=1S/C18H25NO4/c1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2/h7-12,14H,5-6,13H2,1-4H3/b16-12+
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n/an/a 2.61E+3n/an/an/an/an/an/a



Budapest University of Technology and Economics

Curated by ChEMBL


Assay Description
H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined


J Med Chem 47: 5620-9 (2004)


Article DOI: 10.1021/jm040809c
BindingDB Entry DOI: 10.7270/Q2TX3G43
More data for this
Ligand-Target Pair
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