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PubMed code 11052803

Compile data set for download or QSAR
Found 19 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
Lactoylglutathione lyase


(Homo sapiens (Human))		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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 14n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092827
PNG
(CHEMBL127840 | S-(N-hexyl-N-hydroxycarbamoyl)gluta...)
Show SMILES CCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C17H30N4O8S/c1-2-3-4-5-8-21(29)17(28)30-10-12(15(25)19-9-14(23)24)20-13(22)7-6-11(18)16(26)27/h11-12,29H,2-10,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t11-,12-/m0/s1
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 16n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092831
PNG
(CHEMBL128836 | S-(N-heptyl-N-hydroxycarbamoyl)glut...)
Show SMILES CCCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C18H32N4O8S/c1-2-3-4-5-6-9-22(30)18(29)31-11-13(16(26)20-10-15(24)25)21-14(23)8-7-12(19)17(27)28/h12-13,30H,2-11,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-/m0/s1
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 18n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092824
PNG
(CHEMBL131578 | S-(N-4chlorophenyl-N-hydroxycarbamo...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H21ClN4O8S/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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 46n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092825
PNG
(CHEMBL128935 | S-(N-phenyl-N-hydroxycarbamoyl)glut...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H22N4O8S/c18-11(16(26)27)6-7-13(22)20-12(15(25)19-8-14(23)24)9-30-17(28)21(29)10-4-2-1-3-5-10/h1-5,11-12,29H,6-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t11-,12-/m0/s1
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 160n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092830
PNG
(CHEMBL129965 | S-(N-pentyl-N-hydroxycarbamoyl)glut...)
Show SMILES CCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C16H28N4O8S/c1-2-3-4-7-20(28)16(27)29-9-11(14(24)18-8-13(22)23)19-12(21)6-5-10(17)15(25)26/h10-11,28H,2-9,17H2,1H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)/t10-,11-/m0/s1
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 170n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092822
PNG
(CHEMBL128447 | S-(N-butyl-N-hydroxycarbamoyl)gluta...)
Show SMILES CCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C15H26N4O8S/c1-2-3-6-19(27)15(26)28-8-10(13(23)17-7-12(21)22)18-11(20)5-4-9(16)14(24)25/h9-10,27H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-/m0/s1
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 180n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092829
PNG
(CHEMBL129597 | S-(N-propyl-N-hydroxycarbamoyl)glut...)
Show SMILES CCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C14H24N4O8S/c1-2-5-18(26)14(25)27-7-9(12(22)16-6-11(20)21)17-10(19)4-3-8(15)13(23)24/h8-9,26H,2-7,15H2,1H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)/t8-,9-/m0/s1
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 800n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092832
PNG
(CHEMBL128867 | S-(N-ethyl-N-hydroxycarbamoyl)gluta...)
Show SMILES CCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C13H22N4O8S/c1-2-17(25)13(24)26-6-8(11(21)15-5-10(19)20)16-9(18)4-3-7(14)12(22)23/h7-8,25H,2-6,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7-,8-/m0/s1
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 1.18E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		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 Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound on yeast glyoxalase I (GlxI) was determined

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092823
PNG
(CHEMBL129435 | S-(N-methyl-N-hydroxycarbamoyl)glut...)
Show SMILES CN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C12H20N4O8S/c1-16(24)12(23)25-5-7(10(20)14-4-9(18)19)15-8(17)3-2-6(13)11(21)22/h6-7,24H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t6-,7-/m0/s1
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 1.70E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092824
PNG
(CHEMBL131578 | S-(N-4chlorophenyl-N-hydroxycarbamo...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H21ClN4O8S/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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 3.60E+3n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound on yeast glyoxalase I (GlxI) was determined

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		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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 1.00E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound on Pseudomonas putida glyoxalase I (GlxI) was determined

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092825
PNG
(CHEMBL128935 | S-(N-phenyl-N-hydroxycarbamoyl)glut...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H22N4O8S/c18-11(16(26)27)6-7-13(22)20-12(15(25)19-8-14(23)24)9-30-17(28)21(29)10-4-2-1-3-5-10/h1-5,11-12,29H,6-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t11-,12-/m0/s1
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 1.10E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound on yeast glyoxalase I (GlxI) was determined

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092824
PNG
(CHEMBL131578 | S-(N-4chlorophenyl-N-hydroxycarbamo...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H21ClN4O8S/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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 1.60E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound on Pseudomonas putida glyoxalase I (GlxI) was determined

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092825
PNG
(CHEMBL128935 | S-(N-phenyl-N-hydroxycarbamoyl)glut...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C17H22N4O8S/c18-11(16(26)27)6-7-13(22)20-12(15(25)19-8-14(23)24)9-30-17(28)21(29)10-4-2-1-3-5-10/h1-5,11-12,29H,6-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t11-,12-/m0/s1
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 2.80E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound on Pseudomonas putida glyoxalase I (GlxI) was determined

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092823
PNG
(CHEMBL129435 | S-(N-methyl-N-hydroxycarbamoyl)glut...)
Show SMILES CN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C12H20N4O8S/c1-16(24)12(23)25-5-7(10(20)14-4-9(18)19)15-8(17)3-2-6(13)11(21)22/h6-7,24H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t6-,7-/m0/s1
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 6.80E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound on yeast glyoxalase I (GlxI) was determined

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092823
PNG
(CHEMBL129435 | S-(N-methyl-N-hydroxycarbamoyl)glut...)
Show SMILES CN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C12H20N4O8S/c1-16(24)12(23)25-5-7(10(20)14-4-9(18)19)15-8(17)3-2-6(13)11(21)22/h6-7,24H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t6-,7-/m0/s1
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 8.60E+4n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity of the compound on Pseudomonas putida glyoxalase I (GlxI) was determined

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))		BDBM50092828
PNG
(CHEMBL419969 | S-(N-hydroxycarbamoyl)glutathione)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC(=O)NO)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C11H18N4O8S/c12-5(10(20)21)1-2-7(16)14-6(4-24-11(22)15-23)9(19)13-3-8(17)18/h5-6,23H,1-4,12H2,(H,13,19)(H,14,16)(H,15,22)(H,17,18)(H,20,21)/t5-,6-/m0/s1
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 1.83E+5n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity for Glyoxalase I

J Med Chem 43: 3981-6 (2000)


BindingDB Entry DOI: 10.7270/Q2BC3XS4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%