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Compile Data Set for Download or QSAR

Found 26 hits from Agricultural University of Athens   
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
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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


Bioorg Med Chem 22: 3957-70 (2014)


Article DOI: 10.1016/j.bmc.2014.06.007
BindingDB Entry DOI: 10.7270/Q28P625B
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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


Bioorg Med Chem 22: 3957-70 (2014)


Article DOI: 10.1016/j.bmc.2014.06.007
BindingDB Entry DOI: 10.7270/Q28P625B
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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


Bioorg Med Chem 22: 3957-70 (2014)


Article DOI: 10.1016/j.bmc.2014.06.007
BindingDB Entry DOI: 10.7270/Q28P625B
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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=1/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-/s2
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PubMed
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


Eur J Med Chem 44: 2009-16 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.009
BindingDB Entry DOI: 10.7270/Q2S182J4
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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=1/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-/s2
PDB

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Article
PubMed
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


Eur J Med Chem 44: 2009-16 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.009
BindingDB Entry DOI: 10.7270/Q2S182J4
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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=1/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-/s2
PDB

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Article
PubMed
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


Eur J Med Chem 44: 2009-16 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.009
BindingDB Entry DOI: 10.7270/Q2S182J4
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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-
PDB

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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


Bioorg Med Chem 22: 3957-70 (2014)


Article DOI: 10.1016/j.bmc.2014.06.007
BindingDB Entry DOI: 10.7270/Q28P625B
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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=1/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-/s2
PDB

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Article
PubMed
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


Eur J Med Chem 44: 2009-16 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.009
BindingDB Entry DOI: 10.7270/Q2S182J4
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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=1/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-/s2
PDB

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Article
PubMed
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


Eur J Med Chem 44: 2009-16 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.009
BindingDB Entry DOI: 10.7270/Q2S182J4
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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=1/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-/s2
PDB

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Article
PubMed
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


Eur J Med Chem 44: 2009-16 (2009)


Article DOI: 10.1016/j.ejmech.2008.10.009
BindingDB Entry DOI: 10.7270/Q2S182J4
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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+
PDB

UniProtKB/SwissProt
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UniChem
Article
PubMed
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


J Med Chem 55: 6802-13 (2012)


Article DOI: 10.1021/jm300385f
BindingDB Entry DOI: 10.7270/Q2DN4654
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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
PDB

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UniChem
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PubMed
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


J Med Chem 55: 6802-13 (2012)


Article DOI: 10.1021/jm300385f
BindingDB Entry DOI: 10.7270/Q2DN4654
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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


Bioorg Med Chem 22: 3957-70 (2014)


Article DOI: 10.1016/j.bmc.2014.06.007
BindingDB Entry DOI: 10.7270/Q28P625B
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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


Bioorg Med Chem 22: 3957-70 (2014)


Article DOI: 10.1016/j.bmc.2014.06.007
BindingDB Entry DOI: 10.7270/Q28P625B
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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


Bioorg Med Chem 22: 3957-70 (2014)


Article DOI: 10.1016/j.bmc.2014.06.007
BindingDB Entry DOI: 10.7270/Q28P625B
More data for this
Ligand-Target Pair
Glutathione S-transferase (GST)


(Homo sapiens (Human))
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


Bioorg Med Chem 22: 3957-70 (2014)


Article DOI: 10.1016/j.bmc.2014.06.007
BindingDB Entry DOI: 10.7270/Q28P625B
More data for this
Ligand-Target Pair
Phospholipase A1 member A


(Rattus norvegicus)
BDBM50470665
PNG
(CHEMBL3143220)
Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C24H46N6O13/c1-6(25)21(38)30-7(2)22(39)29-4-10-14(33)16(35)17(36)24(40-10)43-20-9(27)3-8(26)19(18(20)37)42-23-15(34)12(28)13(32)11(5-31)41-23/h6-20,23-24,31-37H,3-5,25-28H2,1-2H3,(H,29,39)(H,30,38)/t6-,7-,8+,9-,10+,11-,12-,13+,14+,15-,16+,17+,18-,19-,20+,23+,24+/m0/s1
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n/an/a 4.94E+4n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
IC50 was measured as concentration causing 50% inhibition of lysosomal phospholipase A1 activity


J Med Chem 38: 4710-9 (1995)

More data for this
Ligand-Target Pair
Phospholipase A1 member A


(Rattus norvegicus)
BDBM50470662
PNG
(CHEMBL357385)
Show SMILES CC(N)C(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O
Show InChI InChI=1S/C21H41N5O12/c1-5(22)19(34)26-3-8-12(29)14(31)15(32)21(35-8)38-18-7(24)2-6(23)17(16(18)33)37-20-13(30)10(25)11(28)9(4-27)36-20/h5-18,20-21,27-33H,2-4,22-25H2,1H3,(H,26,34)
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n/an/a 7.55E+4n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
IC50 was measured as concentration causing 50% inhibition of lysosomal phospholipase A1 activity.


J Med Chem 38: 4710-9 (1995)

More data for this
Ligand-Target Pair
Phospholipase A1 member A


(Rattus norvegicus)
BDBM50031282
PNG
(CHEBI:17630 | KANAMYCIN | Kanamycin)
Show SMILES NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/s2
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n/an/a 8.04E+4n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
IC50 was measured as concentration causing 50% inhibition of lysosomal phospholipase A1 activity.


J Med Chem 38: 4710-9 (1995)

More data for this
Ligand-Target Pair
Phospholipase A1 member A


(Rattus norvegicus)
BDBM50470660
PNG
(CHEMBL142949)
Show SMILES CCNC1CC(N)C(OC2OC(CNC(=O)C(C)N)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O
Show InChI InChI=1S/C24H46N6O8/c1-5-29-15-8-14(27)18(37-22-13(26)7-6-12(36-22)9-30-21(33)11(2)25)16(31)19(15)38-23-17(32)20(28-4)24(3,34)10-35-23/h6,11,13-20,22-23,28-29,31-32,34H,5,7-10,25-27H2,1-4H3,(H,30,33)
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n/an/a 9.14E+4n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
IC50 was measured as concentration causing 50% inhibition of lysosomal phospholipase A1 activity.


J Med Chem 38: 4710-9 (1995)

More data for this
Ligand-Target Pair
Phospholipase A1 member A


(Rattus norvegicus)
BDBM50366389
PNG
(GENTAMICIN)
Show SMILES CN[C@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1
Show InChI InChI=1/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/s2
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n/an/a 9.42E+4n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
IC50 was measured as concentration causing 50% inhibition of lysosomal phospholipase A1 activity.


J Med Chem 38: 4710-9 (1995)

More data for this
Ligand-Target Pair
Phospholipase A1 member A


(Rattus norvegicus)
BDBM50470663
PNG
(CHEMBL3143222)
Show SMILES CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CNC(=O)[C@H](C)NC(=O)[C@H](C)N)=CC[C@H]2N)[C@@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@@H]1O
Show InChI InChI=1S/C27H51N7O9/c1-6-32-17-9-16(30)20(18(35)21(17)43-26-19(36)22(31-5)27(4,39)11-40-26)42-25-15(29)8-7-14(41-25)10-33-24(38)13(3)34-23(37)12(2)28/h7,12-13,15-22,25-26,31-32,35-36,39H,6,8-11,28-30H2,1-5H3,(H,33,38)(H,34,37)/t12-,13-,15+,16-,17+,18+,19-,20+,21-,22+,25+,26+,27-/m0/s1
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n/an/a 1.01E+5n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
IC50 was measured as concentration causing 50% inhibition of lysosomal phospholipase A1 activity


J Med Chem 38: 4710-9 (1995)

More data for this
Ligand-Target Pair
Phospholipase A1 member A


(Rattus norvegicus)
BDBM50470664
PNG
(NETILMICIN | Netilmicin)
Show SMILES CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
Show InChI InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
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n/an/a 1.15E+5n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
IC50 was measured as concentration causing 50% inhibition of lysosomal phospholipase A1 activity.


J Med Chem 38: 4710-9 (1995)

More data for this
Ligand-Target Pair
Phospholipase A1 member A


(Rattus norvegicus)
BDBM50470666
PNG
(CHEMBL143885)
Show SMILES CCNC1CC(N)C(OC2OC(CNC(=O)CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O
Show InChI InChI=1S/C23H44N6O8/c1-4-28-14-7-13(26)18(36-21-12(25)6-5-11(35-21)9-29-15(30)8-24)16(31)19(14)37-22-17(32)20(27-3)23(2,33)10-34-22/h5,12-14,16-22,27-28,31-33H,4,6-10,24-26H2,1-3H3,(H,29,30)
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n/an/a 1.18E+5n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
IC50 was measured as concentration causing 50% inhibition of lysosomal phospholipase A1 activity


J Med Chem 38: 4710-9 (1995)

More data for this
Ligand-Target Pair
Phospholipase A1 member A


(Rattus norvegicus)
BDBM50470661
PNG
(CHEMBL356044)
Show SMILES CCNC1CC(N)C(OC2OC(CNC(=O)C(N)CC(O)=O)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O
Show InChI InChI=1S/C25H46N6O10/c1-4-30-15-7-13(27)19(17(34)20(15)41-24-18(35)21(29-3)25(2,37)10-38-24)40-23-12(26)6-5-11(39-23)9-31-22(36)14(28)8-16(32)33/h5,12-15,17-21,23-24,29-30,34-35,37H,4,6-10,26-28H2,1-3H3,(H,31,36)(H,32,33)
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n/an/a 1.32E+5n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
IC50 was measured as concentration causing 50% inhibition of lysosomal phospholipase A1 activity


J Med Chem 38: 4710-9 (1995)

More data for this
Ligand-Target Pair
Phospholipase A1 member A


(Rattus norvegicus)
BDBM50470660
PNG
(CHEMBL142949)
Show SMILES CCNC1CC(N)C(OC2OC(CNC(=O)C(C)N)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O
Show InChI InChI=1S/C24H46N6O8/c1-5-29-15-8-14(27)18(37-22-13(26)7-6-12(36-22)9-30-21(33)11(2)25)16(31)19(15)38-23-17(32)20(28-4)24(3,34)10-35-23/h6,11,13-20,22-23,28-29,31-32,34H,5,7-10,25-27H2,1-4H3,(H,30,33)
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n/an/a 1.82E+5n/an/an/an/an/an/a



Agricultural University of Athens

Curated by ChEMBL


Assay Description
IC50 was measured as concentration causing 50% inhibition of lysosomal phospholipase A1 activity.


J Med Chem 38: 4710-9 (1995)

More data for this
Ligand-Target Pair