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PubMed code 9871526

Compile data set for download or QSAR
Found 8 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))
BDBM50069024
PNG
(2-Amino-4-[1-(carboxymethyl-carbamoyl)-3-(hydroxy-...)
Show SMILES CN(O)C(=O)CCC(NC(=O)CCC([NH3+])C([O-])=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C13H22N4O8/c1-17(25)10(19)5-3-8(12(22)15-6-11(20)21)16-9(18)4-2-7(14)13(23)24/h7-8,25H,2-6,14H2,1H3,(H,15,22)(H,16,18)(H,20,21)(H,23,24)
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1.90E+3n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of S. cerevisiae glyoxalase-I by using enzymatic assay at each of 6 substrate concentrations between 0.1 mM and...


Bioorg Med Chem Lett 8: 705-10 (1999)


BindingDB Entry DOI: 10.7270/Q2KH0MGS
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))
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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KEGG
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PubMed
4.30E+3n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of S. cerevisiae glyoxalase-I by using enzymatic assay at each of 6 substrate concentrations between 0.1 mM and...


Bioorg Med Chem Lett 8: 705-10 (1999)


BindingDB Entry DOI: 10.7270/Q2KH0MGS
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))
BDBM50069025
PNG
(2-Amino-4-[1-(carboxymethyl-carbamoyl)-3-hydroxyca...)
Show SMILES [NH3+]C(CCC(=O)NC(CCC(=O)NO)C(=O)NCC(O)=O)C([O-])=O
Show InChI InChI=1S/C12H20N4O8/c13-6(12(22)23)1-3-8(17)15-7(2-4-9(18)16-24)11(21)14-5-10(19)20/h6-7,24H,1-5,13H2,(H,14,21)(H,15,17)(H,16,18)(H,19,20)(H,22,23)
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9.29E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Protease was determined


Bioorg Med Chem Lett 8: 705-10 (1999)


BindingDB Entry DOI: 10.7270/Q2KH0MGS
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))
BDBM50069024
PNG
(2-Amino-4-[1-(carboxymethyl-carbamoyl)-3-(hydroxy-...)
Show SMILES CN(O)C(=O)CCC(NC(=O)CCC([NH3+])C([O-])=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C13H22N4O8/c1-17(25)10(19)5-3-8(12(22)15-6-11(20)21)16-9(18)4-2-7(14)13(23)24/h7-8,25H,2-6,14H2,1H3,(H,15,22)(H,16,18)(H,20,21)(H,23,24)
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of S. cerevisiae glyoxalase-I, activity is determined with 0.5 mM substrate


Bioorg Med Chem Lett 8: 705-10 (1999)


BindingDB Entry DOI: 10.7270/Q2KH0MGS
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))
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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n/an/a 8.20E+3n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
pA2 against human brain adenosine A1 receptor


Bioorg Med Chem Lett 8: 705-10 (1999)


BindingDB Entry DOI: 10.7270/Q2KH0MGS
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))
BDBM50069026
PNG
(2-Amino-4-[1-(ethoxycarbonylmethyl-carbamoyl)-3-(h...)
Show SMILES CCOC(=O)CNC(=O)C(CCC(=O)N(C)O)NC(=O)CCC([NH3+])C([O-])=O
Show InChI InChI=1S/C15H26N4O8/c1-3-27-13(22)8-17-14(23)10(5-7-12(21)19(2)26)18-11(20)6-4-9(16)15(24)25/h9-10,26H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,24,25)
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n/an/a 1.41E+5n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of S. cerevisiae glyoxalase-I, activity is determined with 0.5 mM substrate


Bioorg Med Chem Lett 8: 705-10 (1999)


BindingDB Entry DOI: 10.7270/Q2KH0MGS
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))
BDBM50069025
PNG
(2-Amino-4-[1-(carboxymethyl-carbamoyl)-3-hydroxyca...)
Show SMILES [NH3+]C(CCC(=O)NC(CCC(=O)NO)C(=O)NCC(O)=O)C([O-])=O
Show InChI InChI=1S/C12H20N4O8/c13-6(12(22)23)1-3-8(17)15-7(2-4-9(18)16-24)11(21)14-5-10(19)20/h6-7,24H,1-5,13H2,(H,14,21)(H,15,17)(H,16,18)(H,19,20)(H,22,23)
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n/an/a 2.10E+5n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of S. cerevisiae glyoxalase-I, activity is determined with 0.5 mM substrate


Bioorg Med Chem Lett 8: 705-10 (1999)


BindingDB Entry DOI: 10.7270/Q2KH0MGS
More data for this
Ligand-Target Pair
Lactoylglutathione lyase


(Homo sapiens (Human))
BDBM50069027
PNG
(2-Amino-4-[1-(ethoxycarbonylmethyl-carbamoyl)-3-hy...)
Show SMILES CCOC(=O)CNC(=O)C(CCC(=O)NO)NC(=O)CCC([NH3+])C([O-])=O
Show InChI InChI=1S/C14H24N4O8/c1-2-26-12(21)7-16-13(22)9(4-6-11(20)18-25)17-10(19)5-3-8(15)14(23)24/h8-9,25H,2-7,15H2,1H3,(H,16,22)(H,17,19)(H,18,20)(H,23,24)
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n/an/a 1.62E+6n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of S. cerevisiae glyoxalase-I, activity i determined with 0.5 mM substrate


Bioorg Med Chem Lett 8: 705-10 (1999)


BindingDB Entry DOI: 10.7270/Q2KH0MGS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%