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PubMed code 17517506

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)		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 80n/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)		BDBM50371220
PNG
(CHEMBL538839)
Show SMILES OC(=O)C1CCCN(CCS(=O)C(c2ccccc2)c2ccccc2)C1
Show InChI InChI=1S/C21H25NO3S/c23-21(24)19-12-7-13-22(16-19)14-15-26(25)20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,23,24)
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n/an/a 920n/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
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)		BDBM50371217
PNG
(CHEMBL558578)
Show SMILES Cc1ccc(cc1)C(c1ccc(C)cc1)S(=O)CCN1CCCC(C1)C(O)=O
Show InChI InChI=1S/C23H29NO3S/c1-17-5-9-19(10-6-17)22(20-11-7-18(2)8-12-20)28(27)15-14-24-13-3-4-21(16-24)23(25)26/h5-12,21-22H,3-4,13-16H2,1-2H3,(H,25,26)
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n/an/a 1.18E+3n/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
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)		BDBM50213498
PNG
((R)-1-(3-(benzhydrylthio)propyl)piperidine-3-carbo...)
Show SMILES OC(=O)[C@@H]1CCCN(CCCSC(c2ccccc2)c2ccccc2)C1
Show InChI InChI=1S/C22H27NO2S/c24-22(25)20-13-7-14-23(17-20)15-8-16-26-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20-21H,7-8,13-17H2,(H,24,25)/t20-/m1/s1
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n/an/a 1.16E+4n/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
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)		BDBM50213501
PNG
((R)-1-(3-(dip-tolylmethylthio)propyl)piperidine-3-...)
Show SMILES Cc1ccc(cc1)C(SCCCN1CCC[C@H](C1)C(O)=O)c1ccc(C)cc1
Show InChI InChI=1S/C24H31NO2S/c1-18-6-10-20(11-7-18)23(21-12-8-19(2)9-13-21)28-16-4-15-25-14-3-5-22(17-25)24(26)27/h6-13,22-23H,3-5,14-17H2,1-2H3,(H,26,27)/t22-/m1/s1
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n/an/a 1.58E+4n/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
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)		BDBM50213497
PNG
((3R)-1-(3-((2,3-dimethylphenyl)(o-tolyl)methylthio...)
Show SMILES Cc1cccc(C(SCCCN2CCC[C@H](C2)C(O)=O)c2ccccc2C)c1C |w:6.6|
Show InChI InChI=1S/C25H33NO2S/c1-18-10-6-13-23(20(18)3)24(22-12-5-4-9-19(22)2)29-16-8-15-26-14-7-11-21(17-26)25(27)28/h4-6,9-10,12-13,21,24H,7-8,11,14-17H2,1-3H3,(H,27,28)/t21-,24?/m1/s1
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n/an/a 1.69E+4n/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
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)		BDBM50371219
PNG
(CHEMBL536762)
Show SMILES Cc1cccc(C(c2ccccc2C)S(=O)CCN2CCCC(C2)C(O)=O)c1C
Show InChI InChI=1S/C24H31NO3S/c1-17-9-6-12-22(19(17)3)23(21-11-5-4-8-18(21)2)29(28)15-14-25-13-7-10-20(16-25)24(26)27/h4-6,8-9,11-12,20,23H,7,10,13-16H2,1-3H3,(H,26,27)
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n/an/a 1.05E+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
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)		BDBM50213503
PNG
((R)-1-(3-(bis(4-methoxyphenyl)methylthio)propyl)pi...)
Show SMILES COc1ccc(cc1)C(SCCCN1CCC[C@H](C1)C(O)=O)c1ccc(OC)cc1
Show InChI InChI=1S/C24H31NO4S/c1-28-21-10-6-18(7-11-21)23(19-8-12-22(29-2)13-9-19)30-16-4-15-25-14-3-5-20(17-25)24(26)27/h6-13,20,23H,3-5,14-17H2,1-2H3,(H,26,27)/t20-/m1/s1
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n/an/a 1.20E+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
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)		BDBM50213502
PNG
((R)-1-(2-(dip-tolylmethylthio)ethyl)piperidine-3-c...)
Show SMILES Cc1ccc(cc1)C(SCCN1CCC[C@H](C1)C(O)=O)c1ccc(C)cc1
Show InChI InChI=1S/C23H29NO2S/c1-17-5-9-19(10-6-17)22(20-11-7-18(2)8-12-20)27-15-14-24-13-3-4-21(16-24)23(25)26/h5-12,21-22H,3-4,13-16H2,1-2H3,(H,25,26)/t21-/m1/s1
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n/an/a 2.40E+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
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)		BDBM50371218
PNG
(CHEMBL536534)
Show SMILES COc1ccc(cc1)C(c1ccc(OC)cc1)S(=O)CCN1CCCC(C1)C(O)=O
Show InChI InChI=1S/C23H29NO5S/c1-28-20-9-5-17(6-10-20)22(18-7-11-21(29-2)12-8-18)30(27)15-14-24-13-3-4-19(16-24)23(25)26/h5-12,19,22H,3-4,13-16H2,1-2H3,(H,25,26)
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n/an/a 5.89E+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
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)		BDBM50213496
PNG
((R)-1-(2-(benzhydrylthio)ethyl)piperidine-3-carbox...)
Show SMILES OC(=O)[C@@H]1CCCN(CCSC(c2ccccc2)c2ccccc2)C1
Show InChI InChI=1S/C21H25NO2S/c23-21(24)19-12-7-13-22(16-19)14-15-25-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,23,24)/t19-/m1/s1
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n/an/a 1.60E+6n/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
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)		BDBM50213506
PNG
((3R)-1-(2-((2,3-dimethylphenyl)(o-tolyl)methylthio...)
Show SMILES Cc1cccc(C(SCCN2CCC[C@H](C2)C(O)=O)c2ccccc2C)c1C |w:6.6|
Show InChI InChI=1S/C24H31NO2S/c1-17-9-6-12-22(19(17)3)23(21-11-5-4-8-18(21)2)28-15-14-25-13-7-10-20(16-25)24(26)27/h4-6,8-9,11-12,20,23H,7,10,13-16H2,1-3H3,(H,26,27)/t20-,23?/m1/s1
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n/an/a 2.13E+6n/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
Sodium- and chloride-dependent GABA transporter 1


(Mus musculus)		BDBM50213507
PNG
((R)-1-(2-(bis(4-methoxyphenyl)methylthio)ethyl)pip...)
Show SMILES COc1ccc(cc1)C(SCCN1CCC[C@H](C1)C(O)=O)c1ccc(OC)cc1
Show InChI InChI=1S/C23H29NO4S/c1-27-20-9-5-17(6-10-20)22(18-7-11-21(28-2)12-8-18)29-15-14-24-13-3-4-19(16-24)23(25)26/h5-12,19,22H,3-4,13-16H2,1-2H3,(H,25,26)/t19-/m1/s1
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n/an/a 4.80E+6n/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
* indicates data uncertainty>20%