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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with Target = 'Sodium- and chloride-dependent GABA transporter 1' and Ligand = 'BDBM50020883'   
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 GABA transporter 1


(Rattus norvegicus)
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 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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
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 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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
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 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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
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 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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
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 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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
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 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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
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 2.63E+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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
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 2.63E+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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
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 2.63E+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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
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 2.74E+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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
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 2.74E+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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
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 2.74E+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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
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 2.78E+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 (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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Rattus norvegicus)
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 2.86E+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
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 5.90E+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 5.96E+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


(Rattus norvegicus)
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 6.46E+3n/an/an/an/an/an/a



Ludwig-Maximilians-University Munich

Curated by ChEMBL


Assay Description
Inhibition of mouse GAT1 assessed as reduction in GABA uptake


J Med Chem 61: 6211-6235 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00629
BindingDB Entry DOI: 10.7270/Q2MW2KPX
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 8.15E+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
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)
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 4.56E+5n/an/an/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of [3H]GABA uptake at mouse GAT1 expressed in D8 cells


Bioorg Med Chem Lett 17: 3769-73 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.010
BindingDB Entry DOI: 10.7270/Q2W66MMJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)
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
PDB

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n/an/a 4.07E+7n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 3 mins by scintillation counting analysis


J Med Chem 56: 2160-4 (2013)


Article DOI: 10.1021/jm301872x
BindingDB Entry DOI: 10.7270/Q2G73G26
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)
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 4.07E+7n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 3 mins by scintillation counting analysis


J Med Chem 56: 2160-4 (2013)


Article DOI: 10.1021/jm301872x
BindingDB Entry DOI: 10.7270/Q2G73G26
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)