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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Lactoylglutathione lyase'   
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
Lactoylglutathione lyase


(Saccharomyces cerevisiae)
BDBM50294134
PNG
((S)-2-Amino-4-{(S)-3-[(4-bromo-phenyl)-hydroxy-car...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CCC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C18H23BrN4O8/c19-10-1-3-11(4-2-10)23(31)15(25)8-6-13(17(28)21-9-16(26)27)22-14(24)7-5-12(20)18(29)30/h1-4,12-13,31H,5-9,20H2,(H,21,28)(H,22,24)(H,26,27)(H,29,30)/t12-,13-/m0/s1
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6.17n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of yeast glyoxalase 1


J Med Chem 52: 4650-6 (2009)


Article DOI: 10.1021/jm900382u
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Saccharomyces cerevisiae)
BDBM50378037
PNG
(CHEMBL1163011)
Show SMILES NC(CNC(=O)NC(CCC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H22BrN5O8/c18-9-1-3-10(4-2-9)23(31)13(24)6-5-12(15(27)20-8-14(25)26)22-17(30)21-7-11(19)16(28)29/h1-4,11-12,31H,5-8,19H2,(H,20,27)(H,25,26)(H,28,29)(H2,21,22,30)
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32.6n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of yeast glyoxalase 1


J Med Chem 52: 4650-6 (2009)


Article DOI: 10.1021/jm900382u
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Saccharomyces cerevisiae)
BDBM50294136
PNG
(2-Amino-4-[(S)-3-[(4-bromo-benzoyl)-hydroxy-amino]...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CCN(O)C(=O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C18H23BrN4O8/c19-11-3-1-10(2-4-11)17(28)23(31)8-7-13(16(27)21-9-15(25)26)22-14(24)6-5-12(20)18(29)30/h1-4,12-13,31H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,29,30)/t12-,13-/m0/s1
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123n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of yeast glyoxalase 1


J Med Chem 52: 4650-6 (2009)


Article DOI: 10.1021/jm900382u
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Saccharomyces cerevisiae)
BDBM50092826
PNG
((2S)-2-amino-5-{[(1R)-1-[({[(4-bromophenyl)(hydrox...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H21BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-/m0/s1
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1.15E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of yeast glyoxalase 1


J Med Chem 52: 4650-6 (2009)


Article DOI: 10.1021/jm900382u
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Saccharomyces cerevisiae)
BDBM50092826
PNG
((2S)-2-amino-5-{[(1R)-1-[({[(4-bromophenyl)(hydrox...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H21BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of yeast glyoxalase1


Bioorg Med Chem Lett 16: 6039-42 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.121
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Saccharomyces cerevisiae)
BDBM50294135
PNG
(CHEMBL563339 | Trifluoro-acetate(S)-3-{(R)-3-[(4-b...)
Show SMILES [NH3+][C@@H](CCC(=O)N[C@H](CCC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C18H23BrN4O8/c19-10-1-3-11(4-2-10)23(31)15(25)8-6-13(17(28)21-9-16(26)27)22-14(24)7-5-12(20)18(29)30/h1-4,12-13,31H,5-9,20H2,(H,21,28)(H,22,24)(H,26,27)(H,29,30)/p+1/t12-,13+/m0/s1
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1.66E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of yeast glyoxalase 1


J Med Chem 52: 4650-6 (2009)


Article DOI: 10.1021/jm900382u
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Saccharomyces cerevisiae)
BDBM50195360
PNG
((2S)-2-amino-3-[({[(1R)-1-[({[(4-bromophenyl)(hydr...)
Show SMILES N[C@@H](CNC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C16H20BrN5O8S/c17-8-1-3-9(4-2-8)22(30)16(29)31-7-11(13(25)19-6-12(23)24)21-15(28)20-5-10(18)14(26)27/h1-4,10-11,30H,5-7,18H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,21,28)/t10-,11-/m0/s1
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2.19E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of yeast glyoxalase1


Bioorg Med Chem Lett 16: 6039-42 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.121
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Saccharomyces cerevisiae)
BDBM50195360
PNG
((2S)-2-amino-3-[({[(1R)-1-[({[(4-bromophenyl)(hydr...)
Show SMILES N[C@@H](CNC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C16H20BrN5O8S/c17-8-1-3-9(4-2-8)22(30)16(29)31-7-11(13(25)19-6-12(23)24)21-15(28)20-5-10(18)14(26)27/h1-4,10-11,30H,5-7,18H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,21,28)/t10-,11-/m0/s1
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2.19E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of yeast glyoxalase 1


J Med Chem 52: 4650-6 (2009)


Article DOI: 10.1021/jm900382u
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Saccharomyces cerevisiae)
BDBM50241121
PNG
((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
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6.28E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of yeast glyoxalase 1


J Med Chem 52: 4650-6 (2009)


Article DOI: 10.1021/jm900382u
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Saccharomyces cerevisiae)
BDBM50294133
PNG
((S)-2-Amino-3-{3-[(R)-1-(4-bromo-benzylsulfanylmet...)
Show SMILES N[C@@H](CNC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C16H21BrN4O6S/c17-10-3-1-9(2-4-10)7-28-8-12(14(24)19-6-13(22)23)21-16(27)20-5-11(18)15(25)26/h1-4,11-12H,5-8,18H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27)/t11-,12-/m0/s1
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1.28E+4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of yeast glyoxalase 1


J Med Chem 52: 4650-6 (2009)


Article DOI: 10.1021/jm900382u
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Saccharomyces cerevisiae)
BDBM50213420
PNG
((S)-5-((S)-7-(4-bromobenzyloxy)-1-(carboxymethylam...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CCC(=O)CC(=O)OCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H26BrN3O9/c22-13-3-1-12(2-4-13)11-34-19(30)9-14(26)5-7-16(20(31)24-10-18(28)29)25-17(27)8-6-15(23)21(32)33/h1-4,15-16H,5-11,23H2,(H,24,31)(H,25,27)(H,28,29)(H,32,33)/t15-,16-/m0/s1
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6.69E+4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of yeast glyoxalase 1


Bioorg Med Chem Lett 17: 3793-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.056
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Saccharomyces cerevisiae)
BDBM50213421
PNG
((S)-2-amino-5-((S)-1-(carboxymethylamino)-7-methox...)
Show SMILES COC(=O)CC(=O)CC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C15H23N3O9/c1-27-13(23)6-8(19)2-4-10(14(24)17-7-12(21)22)18-11(20)5-3-9(16)15(25)26/h9-10H,2-7,16H2,1H3,(H,17,24)(H,18,20)(H,21,22)(H,25,26)/t9-,10-/m0/s1
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1.12E+5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of yeast glyoxalase 1


Bioorg Med Chem Lett 17: 3793-7 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.056
More data for this
Ligand-Target Pair