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Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with Target = 'Glutathione S-transferase A1 ' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Glutathione S-transferase A1


(Homo sapiens)
BDBM50054198
PNG
(CHEMBL3310888)
Show SMILES Oc1ccccc1C(=O)c1cc(Br)ccc1O
Show InChI InChI=1S/C13H9BrO3/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7,15-16H
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360n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Competitive inhibition of human GSTA1 activity by double reciprocal Lineweaver-Burk graph


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50054196
PNG
(CHEMBL3310887)
Show SMILES Oc1ccccc1C(=NNC(=O)c1ccccc1)c1ccccc1O
Show InChI InChI=1S/C20H16N2O3/c23-17-12-6-4-10-15(17)19(16-11-5-7-13-18(16)24)21-22-20(25)14-8-2-1-3-9-14/h1-13,23-24H,(H,22,25)
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380n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Competitive inhibition of human GSTA1 activity by double reciprocal Lineweaver-Burk graph


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50043758
PNG
(2-Amino-4-[1-(carboxymethyl-carbamoyl)-2-hexylsulf...)
Show SMILES CCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)
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PubMed
840n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione-S-transferase A1 enzyme


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50054194
PNG
(CHEMBL3310886)
Show SMILES Oc1ccccc1C(=O)c1cc(ccc1O)-c1ccccc1
Show InChI InChI=1S/C19H14O3/c20-17-9-5-4-8-15(17)19(22)16-12-14(10-11-18(16)21)13-6-2-1-3-7-13/h1-12,20-21H
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1.47E+3n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Competitive inhibition of human GSTA1 activity by double reciprocal Lineweaver-Burk graph


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50295554
PNG
(C6H5-SO2-Glu-Gln-Ser-Leu-Gly-Asn-Gln-Trp-Ala-Arg-G...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NS(=O)(=O)c1ccccc1)C(N)=O
Show InChI InChI=1S/C78H110N24O22S2/c1-41(2)30-54(98-77(122)59(39-103)101-71(116)52(22-25-61(80)105)96-72(117)53(23-26-65(109)110)102-126(123,124)46-16-9-6-10-17-46)69(114)89-38-64(108)93-58(34-62(81)106)76(121)97-51(21-24-60(79)104)70(115)100-56(32-44-35-87-48-19-12-11-18-47(44)48)73(118)91-42(3)67(112)95-50(20-13-28-86-78(83)84)68(113)88-37-63(107)92-57(33-45-36-85-40-90-45)75(120)99-55(31-43-14-7-5-8-15-43)74(119)94-49(66(82)111)27-29-125-4/h5-12,14-19,35-36,40-42,49-59,87,102-103H,13,20-34,37-39H2,1-4H3,(H2,79,104)(H2,80,105)(H2,81,106)(H2,82,111)(H,85,90)(H,88,113)(H,89,114)(H,91,118)(H,92,107)(H,93,108)(H,94,119)(H,95,112)(H,96,117)(H,97,121)(H,98,122)(H,99,120)(H,100,115)(H,101,116)(H,109,110)(H4,83,84,86)/t42-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by 1-chloro-2,4-dinitrobenzene competitive assay


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50295556
PNG
(C6H5-SO2-Glu-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-G...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NS(=O)(=O)c1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C77H116N24O21S2/c1-39(2)29-53(97-68(112)49(19-14-27-85-77(82)83)94-69(113)50(20-23-58(78)102)95-71(115)52(22-25-63(107)108)101-124(121,122)45-15-10-9-11-16-45)67(111)87-36-61(105)92-57(33-60(80)104)75(119)96-51(21-24-59(79)103)70(114)99-55(31-43-34-86-47-18-13-12-17-46(43)47)72(116)90-42(7)66(110)100-64(41(5)6)76(120)88-37-62(106)91-56(32-44-35-84-38-89-44)74(118)98-54(30-40(3)4)73(117)93-48(65(81)109)26-28-123-8/h9-13,15-18,34-35,38-42,48-57,64,86,101H,14,19-33,36-37H2,1-8H3,(H2,78,102)(H2,79,103)(H2,80,104)(H2,81,109)(H,84,89)(H,87,111)(H,88,120)(H,90,116)(H,91,106)(H,92,105)(H,93,117)(H,94,113)(H,95,115)(H,96,119)(H,97,112)(H,98,118)(H,99,114)(H,100,110)(H,107,108)(H4,82,83,85)/t42-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by 1-chloro-2,4-dinitrobenzene competitive assay


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50295555
PNG
(C6H5-SO2-Glu-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-G...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NS(=O)(=O)c1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C80H114N24O21S2/c1-42(2)32-56(100-71(115)52(22-15-30-88-80(85)86)97-72(116)53(23-26-61(81)105)98-74(118)55(25-28-66(110)111)104-127(124,125)48-18-11-8-12-19-48)70(114)90-39-64(108)95-60(36-63(83)107)78(122)99-54(24-27-62(82)106)73(117)102-58(34-46-37-89-50-21-14-13-20-49(46)50)75(119)93-44(5)69(113)103-67(43(3)4)79(123)91-40-65(109)94-59(35-47-38-87-41-92-47)77(121)101-57(33-45-16-9-7-10-17-45)76(120)96-51(68(84)112)29-31-126-6/h7-14,16-21,37-38,41-44,51-60,67,89,104H,15,22-36,39-40H2,1-6H3,(H2,81,105)(H2,82,106)(H2,83,107)(H2,84,112)(H,87,92)(H,90,114)(H,91,123)(H,93,119)(H,94,109)(H,95,108)(H,96,120)(H,97,116)(H,98,118)(H,99,122)(H,100,115)(H,101,121)(H,102,117)(H,103,113)(H,110,111)(H4,85,86,88)/t44-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by 1-chloro-2,4-dinitrobenzene competitive assay


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50054205
PNG
(CHEMBL3310889)
Show SMILES CC(=O)N\N=C(\c1ccccc1O)c1cc(Br)ccc1O
Show InChI InChI=1S/C15H13BrN2O3/c1-9(19)17-18-15(11-4-2-3-5-13(11)20)12-8-10(16)6-7-14(12)21/h2-8,20-21H,1H3,(H,17,19)/b18-15-
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1.75E+3n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Competitive inhibition of human GSTA1 activity by double reciprocal Lineweaver-Burk graph


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50043764
PNG
(2-Amino-4-{1-[(carboxy-phenyl-methyl)-carbamoyl]-2...)
Show SMILES CCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NC(C(O)=O)c1ccccc1
Show InChI InChI=1S/C22H33N3O6S/c1-2-3-4-8-13-32-14-17(24-18(26)12-11-16(23)21(28)29)20(27)25-19(22(30)31)15-9-6-5-7-10-15/h5-7,9-10,16-17,19H,2-4,8,11-14,23H2,1H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31)
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5.80E+3n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione-S-transferase A1 enzyme


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50295555
PNG
(C6H5-SO2-Glu-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-G...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NS(=O)(=O)c1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C80H114N24O21S2/c1-42(2)32-56(100-71(115)52(22-15-30-88-80(85)86)97-72(116)53(23-26-61(81)105)98-74(118)55(25-28-66(110)111)104-127(124,125)48-18-11-8-12-19-48)70(114)90-39-64(108)95-60(36-63(83)107)78(122)99-54(24-27-62(82)106)73(117)102-58(34-46-37-89-50-21-14-13-20-49(46)50)75(119)93-44(5)69(113)103-67(43(3)4)79(123)91-40-65(109)94-59(35-47-38-87-41-92-47)77(121)101-57(33-45-16-9-7-10-17-45)76(120)96-51(68(84)112)29-31-126-6/h7-14,16-21,37-38,41-44,51-60,67,89,104H,15,22-36,39-40H2,1-6H3,(H2,81,105)(H2,82,106)(H2,83,107)(H2,84,112)(H,87,92)(H,90,114)(H,91,123)(H,93,119)(H,94,109)(H,95,108)(H,96,120)(H,97,116)(H,98,118)(H,99,122)(H,100,115)(H,101,121)(H,102,117)(H,103,113)(H,110,111)(H4,85,86,88)/t44-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-/m0/s1
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8.10E+3n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by glutathione competitive assay


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50295554
PNG
(C6H5-SO2-Glu-Gln-Ser-Leu-Gly-Asn-Gln-Trp-Ala-Arg-G...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NS(=O)(=O)c1ccccc1)C(N)=O
Show InChI InChI=1S/C78H110N24O22S2/c1-41(2)30-54(98-77(122)59(39-103)101-71(116)52(22-25-61(80)105)96-72(117)53(23-26-65(109)110)102-126(123,124)46-16-9-6-10-17-46)69(114)89-38-64(108)93-58(34-62(81)106)76(121)97-51(21-24-60(79)104)70(115)100-56(32-44-35-87-48-19-12-11-18-47(44)48)73(118)91-42(3)67(112)95-50(20-13-28-86-78(83)84)68(113)88-37-63(107)92-57(33-45-36-85-40-90-45)75(120)99-55(31-43-14-7-5-8-15-43)74(119)94-49(66(82)111)27-29-125-4/h5-12,14-19,35-36,40-42,49-59,87,102-103H,13,20-34,37-39H2,1-4H3,(H2,79,104)(H2,80,105)(H2,81,106)(H2,82,111)(H,85,90)(H,88,113)(H,89,114)(H,91,118)(H,92,107)(H,93,108)(H,94,119)(H,95,112)(H,96,117)(H,97,121)(H,98,122)(H,99,120)(H,100,115)(H,101,116)(H,109,110)(H4,83,84,86)/t42-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
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8.10E+3n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by glutathione competitive assay


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50295556
PNG
(C6H5-SO2-Glu-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-G...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NS(=O)(=O)c1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C77H116N24O21S2/c1-39(2)29-53(97-68(112)49(19-14-27-85-77(82)83)94-69(113)50(20-23-58(78)102)95-71(115)52(22-25-63(107)108)101-124(121,122)45-15-10-9-11-16-45)67(111)87-36-61(105)92-57(33-60(80)104)75(119)96-51(21-24-59(79)103)70(114)99-55(31-43-34-86-47-18-13-12-17-46(43)47)72(116)90-42(7)66(110)100-64(41(5)6)76(120)88-37-62(106)91-56(32-44-35-84-38-89-44)74(118)98-54(30-40(3)4)73(117)93-48(65(81)109)26-28-123-8/h9-13,15-18,34-35,38-42,48-57,64,86,101H,14,19-33,36-37H2,1-8H3,(H2,78,102)(H2,79,103)(H2,80,104)(H2,81,109)(H,84,89)(H,87,111)(H,88,120)(H,90,116)(H,91,106)(H,92,105)(H,93,117)(H,94,113)(H,95,115)(H,96,119)(H,97,112)(H,98,118)(H,99,114)(H,100,110)(H,107,108)(H4,82,83,85)/t42-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,64-/m0/s1
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8.10E+3n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by glutathione competitive assay


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50043760
PNG
(2-Amino-4-[1-[(carboxy-phenyl-methyl)-carbamoyl]-2...)
Show SMILES NC(CCC(=O)NC(CSCc1ccc(Cl)cc1)C(=O)NC(C(O)=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C23H26ClN3O6S/c24-16-8-6-14(7-9-16)12-34-13-18(26-19(28)11-10-17(25)22(30)31)21(29)27-20(23(32)33)15-4-2-1-3-5-15/h1-9,17-18,20H,10-13,25H2,(H,26,28)(H,27,29)(H,30,31)(H,32,33)
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1.47E+4n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione-S-transferase A1 enzyme


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50043762
PNG
(2-Amino-4-{2-benzylsulfanyl-1-[(carboxy-phenyl-met...)
Show SMILES NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(O)=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C23H27N3O6S/c24-17(22(29)30)11-12-19(27)25-18(14-33-13-15-7-3-1-4-8-15)21(28)26-20(23(31)32)16-9-5-2-6-10-16/h1-10,17-18,20H,11-14,24H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
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2.43E+4n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione-S-transferase A1 enzyme


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50043761
PNG
(2-Amino-4-[1-(2-carboxy-ethylcarbamoyl)-2-hexylsul...)
Show SMILES CCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCCC(O)=O
Show InChI InChI=1S/C17H31N3O6S/c1-2-3-4-5-10-27-11-13(16(24)19-9-8-15(22)23)20-14(21)7-6-12(18)17(25)26/h12-13H,2-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)
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4.30E+4n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione-S-transferase A1 enzyme


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50043763
PNG
(2-Amino-4-[1-(2-carboxy-ethylcarbamoyl)-2-(4-methy...)
Show SMILES Cc1ccc(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCCC(O)=O)cc1
Show InChI InChI=1S/C19H27N3O6S/c1-12-2-4-13(5-3-12)10-29-11-15(18(26)21-9-8-17(24)25)22-16(23)7-6-14(20)19(27)28/h2-5,14-15H,6-11,20H2,1H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)
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4.30E+4n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione-S-transferase A1 enzyme


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50395590
PNG
(CHEMBL2165141)
Show SMILES Cn1cccc1S(=O)(=O)Cc1ccccc1\N=C\c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H17N3O4S/c1-21-12-4-7-19(21)27(25,26)14-16-5-2-3-6-18(16)20-13-15-8-10-17(11-9-15)22(23)24/h2-13H,14H2,1H3/b20-13+
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7.10E+4n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human GSTA1-1 expressed in Escherichia coli BL21 (DE3) using CDNB as substrate


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50395591
PNG
(CHEMBL2165146)
Show SMILES Cn1cccc1S(=O)(=O)Cc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C12H12N2O4S/c1-13-8-4-7-12(13)19(17,18)9-10-5-2-3-6-11(10)14(15)16/h2-8H,9H2,1H3
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1.35E+5n/an/an/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human GSTA1-1 expressed in Escherichia coli BL21 (DE3) using CDNB as substrate


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50043759
PNG
(2-Amino-4-[2-benzylsulfanyl-1-(2-carboxy-ethylcarb...)
Show SMILES NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NCCC(O)=O)C(O)=O
Show InChI InChI=1S/C18H25N3O6S/c19-13(18(26)27)6-7-15(22)21-14(17(25)20-9-8-16(23)24)11-28-10-12-4-2-1-3-5-12/h1-5,13-14H,6-11,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)
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3.60E+5n/an/an/an/an/an/an/an/a



Terrapin Technologies

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was measured on recombinant human Glutathione-S-transferase A1 enzyme


J Med Chem 37: 189-94 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50186225
PNG
(3-((3-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCC(=O)NCc2cc(CNC(=O)CCNC(=O)COc3ccc(C(=O)C(C)=C)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C40H41Cl4N5O9/c1-5-22(4)39(55)27-7-9-29(37(44)35(27)42)58-20-33(53)47-13-11-31(51)49-18-24-14-23(15-25(16-24)40(45)56)17-48-30(50)10-12-46-32(52)19-57-28-8-6-26(34(41)36(28)43)38(54)21(2)3/h6-9,14-16H,2,4-5,10-13,17-20H2,1,3H3,(H2,45,56)(H,46,52)(H,47,53)(H,48,50)(H,49,51)
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n/an/a 13.7n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50186230
PNG
(3-((4-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCc2cc(CNC(=O)CCCNC(=O)COc3ccc(C(=O)C(C)=C)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C42H45Cl4N5O9/c1-5-24(4)41(57)29-11-13-31(39(46)37(29)44)60-22-35(55)49-15-7-9-33(53)51-20-26-16-25(17-27(18-26)42(47)58)19-50-32(52)8-6-14-48-34(54)21-59-30-12-10-28(36(43)38(30)45)40(56)23(2)3/h10-13,16-18H,2,4-9,14-15,19-22H2,1,3H3,(H2,47,58)(H,48,54)(H,49,55)(H,50,52)(H,51,53)
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n/an/a 14.3n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50186229
PNG
(3,5-bis((2-(2-(2,3-dichloro-4-(2-methylenebutanoyl...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCC(=O)NCc2cc(CNC(=O)CNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C39H39Cl4N5O9/c1-5-20(3)37(53)25-7-9-27(35(42)33(25)40)56-18-31(51)47-16-29(49)45-14-22-11-23(13-24(12-22)39(44)55)15-46-30(50)17-48-32(52)19-57-28-10-8-26(34(41)36(28)43)38(54)21(4)6-2/h7-13H,3-6,14-19H2,1-2H3,(H2,44,55)(H,45,49)(H,46,50)(H,47,51)(H,48,52)
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n/an/a 24n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50186228
PNG
(3,5-bis((2-(2,3-dichloro-4-(2-methylenebutanoyl)ph...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCc2cc(CNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C35H33Cl4N3O7/c1-5-18(3)33(45)23-7-9-25(31(38)29(23)36)48-16-27(43)41-14-20-11-21(13-22(12-20)35(40)47)15-42-28(44)17-49-26-10-8-24(30(37)32(26)39)34(46)19(4)6-2/h7-13H,3-6,14-17H2,1-2H3,(H2,40,47)(H,41,43)(H,42,44)
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n/an/a 32.7n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50186223
PNG
(3-((7-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCCC(=O)NCc2cc(CNC(=O)CCCCCNC(=O)COc3ccc(C(=O)C(C)=C)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C46H53Cl4N5O9/c1-5-28(4)45(61)33-15-17-35(43(50)41(33)48)64-26-39(59)53-19-11-7-9-13-37(57)55-24-30-20-29(21-31(22-30)46(51)62)23-54-36(56)12-8-6-10-18-52-38(58)25-63-34-16-14-32(40(47)42(34)49)44(60)27(2)3/h14-17,20-22H,2,4-13,18-19,23-26H2,1,3H3,(H2,51,62)(H,52,58)(H,53,59)(H,54,56)(H,55,57)
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n/an/a 39.3n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50186227
PNG
(3-((8-(2-(2,3-dichloro-4-(1-hydroxy-2-methylenebut...)
Show SMILES CCC(=C)C(O)c1ccc(OCC(=O)NCCCCCCCC(=O)NCc2cc(CNC(=O)CCCCCCCCNC(=O)COc3ccc(C(=O)C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C52H67Cl4N5O9/c1-5-33(3)50(66)38-20-22-40(48(55)46(38)53)69-31-44(64)58-24-16-12-8-7-10-14-18-42(62)60-29-35-26-36(28-37(27-35)52(57)68)30-61-43(63)19-15-11-9-13-17-25-59-45(65)32-70-41-23-21-39(47(54)49(41)56)51(67)34(4)6-2/h20-23,26-28,51,67H,3-19,24-25,29-32H2,1-2H3,(H2,57,68)(H,58,64)(H,59,65)(H,60,62)(H,61,63)
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n/an/a 52.1n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50186224
PNG
(3-({4-[4-(4-{2-[4-(but-1-en-2-yl)-2,3-dichlorophen...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCc2cc(CNC(=O)CCCNC(=O)CCCNC(=O)CCCNC(=O)COc3ccc(C(=C)CC)c(Cl)c3Cl)cc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C58H75Cl4N9O12/c1-5-36(3)41-19-21-43(55(61)53(41)59)82-34-51(78)68-27-9-15-47(74)64-23-7-13-45(72)66-25-11-17-49(76)70-32-38-29-39(31-40(30-38)58(63)81)33-71-50(77)18-12-26-67-46(73)14-8-24-65-48(75)16-10-28-69-52(79)35-83-44-22-20-42(54(60)56(44)62)57(80)37(4)6-2/h19-22,29-31H,3-18,23-28,32-35H2,1-2H3,(H2,63,81)(H,64,74)(H,65,75)(H,66,72)(H,67,73)(H,68,78)(H,69,79)(H,70,76)(H,71,77)
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n/an/a 98.9n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50054205
PNG
(CHEMBL3310889)
Show SMILES CC(=O)N\N=C(\c1ccccc1O)c1cc(Br)ccc1O
Show InChI InChI=1S/C15H13BrN2O3/c1-9(19)17-18-15(11-4-2-3-5-13(11)20)12-8-10(16)6-7-14(12)21/h2-8,20-21H,1H3,(H,17,19)/b18-15-
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n/an/a 180n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Inhibition of human GSTA1 activity assessed as conjugation between CDNB and GSH


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50054198
PNG
(CHEMBL3310888)
Show SMILES Oc1ccccc1C(=O)c1cc(Br)ccc1O
Show InChI InChI=1S/C13H9BrO3/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7,15-16H
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n/an/a 240n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Inhibition of human GSTA1 activity assessed as conjugation between CDNB and GSH


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50054196
PNG
(CHEMBL3310887)
Show SMILES Oc1ccccc1C(=NNC(=O)c1ccccc1)c1ccccc1O
Show InChI InChI=1S/C20H16N2O3/c23-17-12-6-4-10-15(17)19(16-11-5-7-13-18(16)24)21-22-20(25)14-8-2-1-3-9-14/h1-13,23-24H,(H,22,25)
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n/an/a 330n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Inhibition of human GSTA1 activity assessed as conjugation between CDNB and GSH


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50054194
PNG
(CHEMBL3310886)
Show SMILES Oc1ccccc1C(=O)c1cc(ccc1O)-c1ccccc1
Show InChI InChI=1S/C19H14O3/c20-17-9-5-4-8-15(17)19(22)16-12-14(10-11-18(16)21)13-6-2-1-3-7-13/h1-12,20-21H
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n/an/a 1.77E+3n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
Inhibition of human GSTA1 activity assessed as conjugation between CDNB and GSH


Citation and Details
More data for this
Ligand-Target Pair
Glutathione S-transferase A1


(Homo sapiens)
BDBM50186231
PNG
((2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)ac...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl
Show InChI InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutathione S-transferase A1


(Homo sapiens)
BDBM50186226
PNG
(3-((4-(2-(2,3-dichloro-4-(2-methylenebutanoyl)phen...)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCc2cccc(c2)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C25H27Cl2N3O5/c1-3-15(2)24(33)18-9-10-19(23(27)22(18)26)35-14-21(32)29-11-5-8-20(31)30-13-16-6-4-7-17(12-16)25(28)34/h4,6-7,9-10,12H,2-3,5,8,11,13-14H2,1H3,(H2,28,34)(H,29,32)(H,30,31)
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n/an/a 1.39E+4n/an/an/an/an/an/a



Syntrix Biosytems

Curated by ChEMBL


Assay Description
Inhibition of GST A1-1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)