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PubMed code 16246548

Compile data set for download or QSAR
Found 22 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
GABA transporter 1


(Homo sapiens (Human))
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 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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175792
PNG
((R)-1-[4,4-bis(3-(phenoxymethyl)-2-thienyl)-3-bute...)
Show SMILES OC(=O)[C@@H]1CCCN(CCC=C(c2sccc2COc2ccccc2)c2sccc2COc2ccccc2)C1
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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175796
PNG
(1-(4,4-bis(3-(phenoxymethyl)thiophen-2-yl)but-3-en...)
Show SMILES OC(=O)C1CCCCN1CCC=C(c1sccc1COc1ccccc1)c1sccc1COc1ccccc1
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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175799
PNG
((R)-1-(4,4-bis(3-(cyclohexyloxymethyl)thiophen-2-y...)
Show SMILES OC(=O)[C@@H]1CCCN(CCC=C(c2sccc2COC2CCCCC2)c2sccc2COC2CCCCC2)C1
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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175783
PNG
((R)-1-(4,4-bis(3-(benzyloxymethyl)thiophen-2-yl)bu...)
Show SMILES OC(=O)[C@@H]1CCCN(CCC=C(c2sccc2COCc2ccccc2)c2sccc2COCc2ccccc2)C1
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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175790
PNG
(1-(4,4-bis(3-(cyclohexyloxymethyl)thiophen-2-yl)bu...)
Show SMILES OC(=O)C1CCCCN1CCC=C(c1sccc1COC1CCCCC1)c1sccc1COC1CCCCC1
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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175784
PNG
(1-(4,4-bis(3-(cyclohexyloxymethyl)thiophen-2-yl)bu...)
Show SMILES OC(=O)C1CCN(CCC=C(c2sccc2COC2CCCCC2)c2sccc2COC2CCCCC2)CC1
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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175791
PNG
(1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)piperi...)
Show SMILES Cc1ccsc1C(=CCCN1CCCCC1C(O)=O)c1sccc1C
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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175786
PNG
(1-(4,4-bis(3-(phenoxymethyl)thiophen-2-yl)but-3-en...)
Show SMILES OC(=O)C1CCN(CCC=C(c2sccc2COc2ccccc2)c2sccc2COc2ccccc2)CC1
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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175788
PNG
((R)-1-(4,4-bis(3-(methoxymethyl)thiophen-2-yl)but-...)
Show SMILES COCc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1COC
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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175793
PNG
(1-(4,4-bis(3-(benzyloxymethyl)thiophen-2-yl)but-3-...)
Show SMILES OC(=O)C1CCN(CCC=C(c2sccc2COCc2ccccc2)c2sccc2COCc2ccccc2)CC1
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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175800
PNG
((R)-1-(4,4-bis(3-(isopropoxymethyl)thiophen-2-yl)b...)
Show SMILES CC(C)OCc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1COC(C)C
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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175795
PNG
(1-(4,4-bis(3-(methoxymethyl)thiophen-2-yl)but-3-en...)
Show SMILES COCc1ccsc1C(=CCCN1CCCCC1C(O)=O)c1sccc1COC
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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175785
PNG
(1-(4,4-bis(3-(benzyloxymethyl)thiophen-2-yl)but-3-...)
Show SMILES OC(=O)C1CCCCN1CCC=C(c1sccc1COCc1ccccc1)c1sccc1COCc1ccccc1
Show InChI InChI=1S/C34H37NO4S2/c36-34(37)31-15-7-8-18-35(31)19-9-14-30(32-28(16-20-40-32)24-38-22-26-10-3-1-4-11-26)33-29(17-21-41-33)25-39-23-27-12-5-2-6-13-27/h1-6,10-14,16-17,20-21,31H,7-9,15,18-19,22-25H2,(H,36,37)
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n/an/a 2.76E+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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175802
PNG
((R)-1-(4,4-bis(3-((naphthalen-1-yloxy)methyl)thiop...)
Show SMILES OC(=O)[C@@H]1CCCN(CCC=C(c2sccc2COc2cccc3ccccc23)c2sccc2COc2cccc3ccccc23)C1
Show InChI InChI=1S/C40H37NO4S2/c42-40(43)30-13-7-21-41(25-30)22-8-16-35(38-31(19-23-46-38)26-44-36-17-5-11-28-9-1-3-14-33(28)36)39-32(20-24-47-39)27-45-37-18-6-12-29-10-2-4-15-34(29)37/h1-6,9-12,14-20,23-24,30H,7-8,13,21-22,25-27H2,(H,42,43)/t30-/m1/s1
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n/an/a 6.63E+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
GABA transporter 1


(Homo sapiens (Human))
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 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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175787
PNG
(1-(4,4-bis(3-(isopropoxymethyl)thiophen-2-yl)but-3...)
Show SMILES CC(C)OCc1ccsc1C(=CCCN1CCC(CC1)C(O)=O)c1sccc1COC(C)C
Show InChI InChI=1S/C26H37NO4S2/c1-18(2)30-16-21-9-14-32-24(21)23(25-22(10-15-33-25)17-31-19(3)4)6-5-11-27-12-7-20(8-13-27)26(28)29/h6,9-10,14-15,18-20H,5,7-8,11-13,16-17H2,1-4H3,(H,28,29)
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n/an/a>1.00E+5n/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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175798
PNG
(1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)piperi...)
Show SMILES Cc1ccsc1C(=CCCN1CCC(CC1)C(O)=O)c1sccc1C
Show InChI InChI=1S/C20H25NO2S2/c1-14-7-12-24-18(14)17(19-15(2)8-13-25-19)4-3-9-21-10-5-16(6-11-21)20(22)23/h4,7-8,12-13,16H,3,5-6,9-11H2,1-2H3,(H,22,23)
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n/an/a>1.00E+5n/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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175789
PNG
(1-(4,4-bis(3-((naphthalen-1-yloxy)methyl)thiophen-...)
Show SMILES OC(=O)C1CCCCN1CCC=C(c1sccc1COc1cccc2ccccc12)c1sccc1COc1cccc2ccccc12
Show InChI InChI=1S/C40H37NO4S2/c42-40(43)35-17-5-6-22-41(35)23-9-16-34(38-30(20-24-46-38)26-44-36-18-7-12-28-10-1-3-14-32(28)36)39-31(21-25-47-39)27-45-37-19-8-13-29-11-2-4-15-33(29)37/h1-4,7-8,10-16,18-21,24-25,35H,5-6,9,17,22-23,26-27H2,(H,42,43)
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n/an/a>1.00E+5n/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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175797
PNG
(1-(4,4-bis(3-(isopropoxymethyl)thiophen-2-yl)but-3...)
Show SMILES CC(C)OCc1ccsc1C(=CCCN1CCCCC1C(O)=O)c1sccc1COC(C)C
Show InChI InChI=1S/C26H37NO4S2/c1-18(2)30-16-20-10-14-32-24(20)22(25-21(11-15-33-25)17-31-19(3)4)8-7-13-27-12-6-5-9-23(27)26(28)29/h8,10-11,14-15,18-19,23H,5-7,9,12-13,16-17H2,1-4H3,(H,28,29)
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PubMed
n/an/a>1.00E+5n/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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175794
PNG
(1-(4,4-bis(3-((naphthalen-1-yloxy)methyl)thiophen-...)
Show SMILES OC(=O)C1CCN(CCC=C(c2sccc2COc2cccc3ccccc23)c2sccc2COc2cccc3ccccc23)CC1
Show InChI InChI=1S/C40H37NO4S2/c42-40(43)30-17-22-41(23-18-30)21-7-14-35(38-31(19-24-46-38)26-44-36-15-5-10-28-8-1-3-12-33(28)36)39-32(20-25-47-39)27-45-37-16-6-11-29-9-2-4-13-34(29)37/h1-6,8-16,19-20,24-25,30H,7,17-18,21-23,26-27H2,(H,42,43)
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PubMed
n/an/a>1.00E+5n/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
GABA transporter 1


(Homo sapiens (Human))
BDBM50175801
PNG
(1-(4,4-bis(3-(methoxymethyl)thiophen-2-yl)but-3-en...)
Show SMILES COCc1ccsc1C(=CCCN1CCC(CC1)C(O)=O)c1sccc1COC
Show InChI InChI=1S/C22H29NO4S2/c1-26-14-17-7-12-28-20(17)19(21-18(15-27-2)8-13-29-21)4-3-9-23-10-5-16(6-11-23)22(24)25/h4,7-8,12-13,16H,3,5-6,9-11,14-15H2,1-2H3,(H,24,25)
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PubMed
n/an/a>1.00E+5n/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
* indicates data uncertainty>20%