BRENDA - Enzyme Database

Identification of novel D-aspartate oxidase inhibitors by in silico screening and their functional and structural characterization in vitro

Katane, M.; Yamada, S.; Kawaguchi, G.; Chinen, M.; Matsumura, M.; Ando, T.; Doi, I.; Nakayama, K.; Kaneko, Y.; Matsuda, S.; Saitoh, Y.; Miyamoto, T.; Sekine, M.; Yamaotsu, N.; Hirono, S.; Homma, H.; J. Med. Chem. 58, 7328-7340 (2015)

Data extracted from this reference:

Cloned(Commentary)
EC Number
Commentary
Organism
1.4.3.1
expressed in Escherichia coli L21(DE3)pLysS cells
Homo sapiens
Inhibitors
EC Number
Inhibitors
Commentary
Organism
Structure
1.4.3.1
1-hydroxy-1H-indole-2-carboxylic acid
-
Homo sapiens
1.4.3.1
2-amino-5-chlorobenzoic acid
-
Homo sapiens
1.4.3.1
2-amino-5-methylthiophene-3-carboxylic acid
-
Homo sapiens
1.4.3.1
2-aminopyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
2-aminopyridine-4-carboxylic acid
-
Homo sapiens
1.4.3.1
2-hydroxy-6-methylpyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
3-aminobenzoic acid
-
Homo sapiens
1.4.3.1
3-aminopyridine-2-carboxylic acid
-
Homo sapiens
1.4.3.1
3-aminopyridine-4-carboxylic acid
-
Homo sapiens
1.4.3.1
3-hydroxypyridine-2-carboxylic acid
-
Homo sapiens
1.4.3.1
4-aminopyridine-2-carboxylic acid
-
Homo sapiens
1.4.3.1
4-aminopyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
4-carbamoylthiophene-2-carboxylic acid
-
Homo sapiens
1.4.3.1
5-(dimethylamino)pyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-(methylamino)pyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-(trifluoromethyl)pyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-aminonicotinic acid
-
Homo sapiens
1.4.3.1
5-aminopyridine-2-carboxylic acid
-
Homo sapiens
1.4.3.1
5-bromopyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-chloro-2-hydroxybenzoic acid
-
Homo sapiens
1.4.3.1
5-chloropyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-fluoro-2-hydroxybenzoic acid
-
Homo sapiens
1.4.3.1
5-fluoropyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-hydroxypyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-methoxypyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-methylpyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-nitropyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-phenylpyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-sulfopyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
6-aminopyridine-2-carboxylic acid
-
Homo sapiens
1.4.3.1
6-aminopyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
7-hydroxy-4-hydro-1,2,4-triazolo[4,3-a]pyrimidine-6-carboxylic acid
-
Homo sapiens
1.4.3.1
Benzoic acid
-
Homo sapiens
1.4.3.1
malonic acid
-
Homo sapiens
1.4.3.1
pyridin-3-amine
-
Homo sapiens
1.4.3.1
pyridine-3,5-dicarboxylic acid
-
Homo sapiens
1.4.3.1
pyridine-3-carboxylic acid
-
Homo sapiens
Natural Substrates/ Products (Substrates)
EC Number
Natural Substrates
Organism
Commentary (Nat. Sub.)
Natural Products
Commentary (Nat. Pro.)
Organism (Nat. Pro.)
Reversibility
1.4.3.1
D-aspartate + H2O + O2
Homo sapiens
-
oxaloacetate + NH3 + H2O2
-
-
?
Organism
EC Number
Organism
Primary Accession No. (UniProt)
Commentary
Textmining
1.4.3.1
Homo sapiens
Q99489
-
-
Substrates and Products (Substrate)
EC Number
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
1.4.3.1
D-aspartate + H2O + O2
-
743063
Homo sapiens
oxaloacetate + NH3 + H2O2
-
-
-
?
Ki Value [mM]
EC Number
Ki Value [mM]
Ki Value maximum [mM]
Inhibitor
Commentary
Organism
Structure
1.4.3.1
0.0038
-
5-aminonicotinic acid
at pH 8.3 and 37°C
Homo sapiens
1.4.3.1
0.0151
-
7-hydroxy-4-hydro-1,2,4-triazolo[4,3-a]pyrimidine-6-carboxylic acid
at pH 8.3 and 37°C
Homo sapiens
1.4.3.1
0.153
-
malonic acid
at pH 8.3 and 37°C
Homo sapiens
IC50 Value
EC Number
IC50 Value
IC50 Value Maximum
Commentary
Organism
Inhibitor
Structure
1.4.3.1
0.0219
-
at pH 8.3 and 37°C
Homo sapiens
5-aminonicotinic acid
1.4.3.1
0.1
-
IC50 above 0.1 mM, at pH 8.3 and 37°C
Homo sapiens
2-aminopyridine-4-carboxylic acid
1.4.3.1
0.1
-
IC50 above 0.1 mM, at pH 8.3 and 37°C
Homo sapiens
4-aminopyridine-2-carboxylic acid
1.4.3.1
0.1
-
IC50 above 0.1 mM, at pH 8.3 and 37°C
Homo sapiens
4-aminopyridine-3-carboxylic acid
1.4.3.1
0.1
-
IC50 above 0.1 mM, at pH 8.3 and 37°C
Homo sapiens
6-aminopyridine-2-carboxylic acid
1.4.3.1
1
-
IC50 above 1 mM, at pH 8.3 and 37°C
Homo sapiens
1-hydroxy-1H-indole-2-carboxylic acid
1.4.3.1
1
-
IC50 above 1 mM, at pH 8.3 and 37°C
Homo sapiens
2-aminopyridine-3-carboxylic acid
1.4.3.1
1
-
IC50 above 1 mM, at pH 8.3 and 37°C
Homo sapiens
3-aminopyridine-2-carboxylic acid
1.4.3.1
1
-
IC50 above 1 mM, at pH 8.3 and 37°C
Homo sapiens
5-(dimethylamino)pyridine-3-carboxylic acid
1.4.3.1
2.364
-
at pH 8.3 and 37°C
Homo sapiens
6-aminopyridine-3-carboxylic acid
1.4.3.1
2.778
-
at pH 8.3 and 37°C
Homo sapiens
pyridine-3-carboxylic acid
1.4.3.1
3.351
-
at pH 8.3 and 37°C
Homo sapiens
5-hydroxypyridine-3-carboxylic acid
1.4.3.1
3.541
-
at pH 8.3 and 37°C
Homo sapiens
5-(methylamino)pyridine-3-carboxylic acid
1.4.3.1
5
-
IC50 above 5 mM, at pH 8.3 and 37°C
Homo sapiens
3-aminopyridine-4-carboxylic acid
1.4.3.1
5
-
IC50 above 5 mM, at pH 8.3 and 37°C
Homo sapiens
4-carbamoylthiophene-2-carboxylic acid
1.4.3.1
5
-
IC50 above 5 mM, at pH 8.3 and 37°C
Homo sapiens
5-phenylpyridine-3-carboxylic acid
1.4.3.1
5.472
-
at pH 8.3 and 37°C
Homo sapiens
5-methylpyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
2-amino-5-chlorobenzoic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
2-hydroxy-6-methylpyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
3-aminobenzoic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
3-hydroxypyridine-2-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-aminopyridine-2-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-bromopyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-chloro-2-hydroxybenzoic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-chloropyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-fluoro-2-hydroxybenzoic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-fluoropyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-methoxypyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-nitropyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-sulfopyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-(trifluoromethyl)pyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
pyridin-3-amine
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
pyridine-3,5-dicarboxylic acid
Cloned(Commentary) (protein specific)
EC Number
Commentary
Organism
1.4.3.1
expressed in Escherichia coli L21(DE3)pLysS cells
Homo sapiens
IC50 Value (protein specific)
EC Number
IC50 Value
IC50 Value Maximum
Commentary
Organism
Inhibitor
Structure
1.4.3.1
0.0219
-
at pH 8.3 and 37°C
Homo sapiens
5-aminonicotinic acid
1.4.3.1
0.1
-
IC50 above 0.1 mM, at pH 8.3 and 37°C
Homo sapiens
2-aminopyridine-4-carboxylic acid
1.4.3.1
0.1
-
IC50 above 0.1 mM, at pH 8.3 and 37°C
Homo sapiens
4-aminopyridine-2-carboxylic acid
1.4.3.1
0.1
-
IC50 above 0.1 mM, at pH 8.3 and 37°C
Homo sapiens
4-aminopyridine-3-carboxylic acid
1.4.3.1
0.1
-
IC50 above 0.1 mM, at pH 8.3 and 37°C
Homo sapiens
6-aminopyridine-2-carboxylic acid
1.4.3.1
1
-
IC50 above 1 mM, at pH 8.3 and 37°C
Homo sapiens
1-hydroxy-1H-indole-2-carboxylic acid
1.4.3.1
1
-
IC50 above 1 mM, at pH 8.3 and 37°C
Homo sapiens
2-aminopyridine-3-carboxylic acid
1.4.3.1
1
-
IC50 above 1 mM, at pH 8.3 and 37°C
Homo sapiens
3-aminopyridine-2-carboxylic acid
1.4.3.1
1
-
IC50 above 1 mM, at pH 8.3 and 37°C
Homo sapiens
5-(dimethylamino)pyridine-3-carboxylic acid
1.4.3.1
2.364
-
at pH 8.3 and 37°C
Homo sapiens
6-aminopyridine-3-carboxylic acid
1.4.3.1
2.778
-
at pH 8.3 and 37°C
Homo sapiens
pyridine-3-carboxylic acid
1.4.3.1
3.351
-
at pH 8.3 and 37°C
Homo sapiens
5-hydroxypyridine-3-carboxylic acid
1.4.3.1
3.541
-
at pH 8.3 and 37°C
Homo sapiens
5-(methylamino)pyridine-3-carboxylic acid
1.4.3.1
5
-
IC50 above 5 mM, at pH 8.3 and 37°C
Homo sapiens
3-aminopyridine-4-carboxylic acid
1.4.3.1
5
-
IC50 above 5 mM, at pH 8.3 and 37°C
Homo sapiens
4-carbamoylthiophene-2-carboxylic acid
1.4.3.1
5
-
IC50 above 5 mM, at pH 8.3 and 37°C
Homo sapiens
5-phenylpyridine-3-carboxylic acid
1.4.3.1
5.472
-
at pH 8.3 and 37°C
Homo sapiens
5-methylpyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
2-amino-5-chlorobenzoic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
2-hydroxy-6-methylpyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
3-aminobenzoic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
3-hydroxypyridine-2-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-aminopyridine-2-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-bromopyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-chloro-2-hydroxybenzoic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-chloropyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-fluoro-2-hydroxybenzoic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-fluoropyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-methoxypyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-nitropyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-sulfopyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
5-(trifluoromethyl)pyridine-3-carboxylic acid
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
pyridin-3-amine
1.4.3.1
10
-
IC50 above 10 mM, at pH 8.3 and 37°C
Homo sapiens
pyridine-3,5-dicarboxylic acid
Inhibitors (protein specific)
EC Number
Inhibitors
Commentary
Organism
Structure
1.4.3.1
1-hydroxy-1H-indole-2-carboxylic acid
-
Homo sapiens
1.4.3.1
2-amino-5-chlorobenzoic acid
-
Homo sapiens
1.4.3.1
2-amino-5-methylthiophene-3-carboxylic acid
-
Homo sapiens
1.4.3.1
2-aminopyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
2-aminopyridine-4-carboxylic acid
-
Homo sapiens
1.4.3.1
2-hydroxy-6-methylpyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
3-aminobenzoic acid
-
Homo sapiens
1.4.3.1
3-aminopyridine-2-carboxylic acid
-
Homo sapiens
1.4.3.1
3-aminopyridine-4-carboxylic acid
-
Homo sapiens
1.4.3.1
3-hydroxypyridine-2-carboxylic acid
-
Homo sapiens
1.4.3.1
4-aminopyridine-2-carboxylic acid
-
Homo sapiens
1.4.3.1
4-aminopyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
4-carbamoylthiophene-2-carboxylic acid
-
Homo sapiens
1.4.3.1
5-(dimethylamino)pyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-(methylamino)pyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-(trifluoromethyl)pyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-aminonicotinic acid
-
Homo sapiens
1.4.3.1
5-aminopyridine-2-carboxylic acid
-
Homo sapiens
1.4.3.1
5-bromopyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-chloro-2-hydroxybenzoic acid
-
Homo sapiens
1.4.3.1
5-chloropyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-fluoro-2-hydroxybenzoic acid
-
Homo sapiens
1.4.3.1
5-fluoropyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-hydroxypyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-methoxypyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-methylpyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-nitropyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-phenylpyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
5-sulfopyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
6-aminopyridine-2-carboxylic acid
-
Homo sapiens
1.4.3.1
6-aminopyridine-3-carboxylic acid
-
Homo sapiens
1.4.3.1
7-hydroxy-4-hydro-1,2,4-triazolo[4,3-a]pyrimidine-6-carboxylic acid
-
Homo sapiens
1.4.3.1
Benzoic acid
-
Homo sapiens
1.4.3.1
malonic acid
-
Homo sapiens
1.4.3.1
pyridin-3-amine
-
Homo sapiens
1.4.3.1
pyridine-3,5-dicarboxylic acid
-
Homo sapiens
1.4.3.1
pyridine-3-carboxylic acid
-
Homo sapiens
Ki Value [mM] (protein specific)
EC Number
Ki Value [mM]
Ki Value maximum [mM]
Inhibitor
Commentary
Organism
Structure
1.4.3.1
0.0038
-
5-aminonicotinic acid
at pH 8.3 and 37°C
Homo sapiens
1.4.3.1
0.0151
-
7-hydroxy-4-hydro-1,2,4-triazolo[4,3-a]pyrimidine-6-carboxylic acid
at pH 8.3 and 37°C
Homo sapiens
1.4.3.1
0.153
-
malonic acid
at pH 8.3 and 37°C
Homo sapiens
Natural Substrates/ Products (Substrates) (protein specific)
EC Number
Natural Substrates
Organism
Commentary (Nat. Sub.)
Natural Products
Commentary (Nat. Pro.)
Organism (Nat. Pro.)
Reversibility
1.4.3.1
D-aspartate + H2O + O2
Homo sapiens
-
oxaloacetate + NH3 + H2O2
-
-
?
Substrates and Products (Substrate) (protein specific)
EC Number
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
1.4.3.1
D-aspartate + H2O + O2
-
743063
Homo sapiens
oxaloacetate + NH3 + H2O2
-
-
-
?