BRENDA - Enzyme Database

Discovery of inhibitors of lupin diadenosine 5,5-P1,P4-tetraphosphate hydrolase by virtual screening

Branson, K.M.; Mertens, H.D.; Swarbrick, J.D.; Fletcher, J.I.; Kedzierski, L.; Gayler, K.R.; Gooley, P.R.; Smith, B.J.; Biochemistry 48, 7614-7620 (2009)

Data extracted from this reference:

Inhibitors
EC Number
Inhibitors
Commentary
Organism
Structure
3.6.1.17
1,4-dihydroxy-5,8-bis[(4-methylphenyl)amino]anthracene-9,10-dione
NSC86169
Lupinus angustifolius
3.6.1.17
2-((8-hydroxy-4-(4-methyl-2-sulfoanilino)-9,10-dioxo-9,10-dihydro-1-anthracenyl)amino)-5-methylbenzenesulfonic acid
NSC51531, competitive inhibitor
Lupinus angustifolius
3.6.1.17
2-[2-[(4-aminophenyl)amino]-6-phenylpyrimidin-4-yl]phenol
NSC232476
Lupinus angustifolius
3.6.1.17
5-hydroxy-1,4-bis[(4-methylphenyl)amino]anthracene-9,10-dione
NSC300513
Lupinus angustifolius
3.6.1.17
5-methyl-2-[[4-(methylamino)-9,10-dioxo-9,10-dihydroanthracen-1-yl]amino]benzenesulfonate
NSC401611
Lupinus angustifolius
3.6.1.17
additional information
NSC113427, NSC133815, and NSC305522, do not exhibit any enzyme inhibition at concentrations in excess of 0.1 mM
Lupinus angustifolius
3.6.1.17
perylene-3,4,9,10-tetracarboxylic acid
NSC89768
Lupinus angustifolius
Organism
EC Number
Organism
Primary Accession No. (UniProt)
Commentary
Textmining
3.6.1.17
Lupinus angustifolius
O04841
-
-
Substrates and Products (Substrate)
EC Number
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
3.6.1.17
P1,P4-bis(5'-adenosyl) tetraphosphate + H2O
-
711209
Lupinus angustifolius
ATP + AMP
-
-
-
?
Ki Value [mM]
EC Number
Ki Value [mM]
Ki Value maximum [mM]
Inhibitor
Commentary
Organism
Structure
3.6.1.17
0.00109
-
2-((8-hydroxy-4-(4-methyl-2-sulfoanilino)-9,10-dioxo-9,10-dihydro-1-anthracenyl)amino)-5-methylbenzenesulfonic acid
in 100 mM Tris-acetate, pH 7.7, 5 mM magnesium acetate, and 5% DMSO, at 25°C
Lupinus angustifolius
3.6.1.17
0.00289
-
5-methyl-2-[[4-(methylamino)-9,10-dioxo-9,10-dihydroanthracen-1-yl]amino]benzenesulfonate
in 100 mM Tris-acetate, pH 7.7, 5 mM magnesium acetate, and 5% (v/v) DMSO, at 25°C
Lupinus angustifolius
3.6.1.17
0.005
-
2-[2-[(4-aminophenyl)amino]-6-phenylpyrimidin-4-yl]phenol
Ki about 0.005 mM, in 100 mM Tris-acetate, pH 7.7, 5 mM magnesium acetate, and 5% (v/v) DMSO, at 25°C
Lupinus angustifolius
Inhibitors (protein specific)
EC Number
Inhibitors
Commentary
Organism
Structure
3.6.1.17
1,4-dihydroxy-5,8-bis[(4-methylphenyl)amino]anthracene-9,10-dione
NSC86169
Lupinus angustifolius
3.6.1.17
2-((8-hydroxy-4-(4-methyl-2-sulfoanilino)-9,10-dioxo-9,10-dihydro-1-anthracenyl)amino)-5-methylbenzenesulfonic acid
NSC51531, competitive inhibitor
Lupinus angustifolius
3.6.1.17
2-[2-[(4-aminophenyl)amino]-6-phenylpyrimidin-4-yl]phenol
NSC232476
Lupinus angustifolius
3.6.1.17
5-hydroxy-1,4-bis[(4-methylphenyl)amino]anthracene-9,10-dione
NSC300513
Lupinus angustifolius
3.6.1.17
5-methyl-2-[[4-(methylamino)-9,10-dioxo-9,10-dihydroanthracen-1-yl]amino]benzenesulfonate
NSC401611
Lupinus angustifolius
3.6.1.17
additional information
NSC113427, NSC133815, and NSC305522, do not exhibit any enzyme inhibition at concentrations in excess of 0.1 mM
Lupinus angustifolius
3.6.1.17
perylene-3,4,9,10-tetracarboxylic acid
NSC89768
Lupinus angustifolius
Ki Value [mM] (protein specific)
EC Number
Ki Value [mM]
Ki Value maximum [mM]
Inhibitor
Commentary
Organism
Structure
3.6.1.17
0.00109
-
2-((8-hydroxy-4-(4-methyl-2-sulfoanilino)-9,10-dioxo-9,10-dihydro-1-anthracenyl)amino)-5-methylbenzenesulfonic acid
in 100 mM Tris-acetate, pH 7.7, 5 mM magnesium acetate, and 5% DMSO, at 25°C
Lupinus angustifolius
3.6.1.17
0.00289
-
5-methyl-2-[[4-(methylamino)-9,10-dioxo-9,10-dihydroanthracen-1-yl]amino]benzenesulfonate
in 100 mM Tris-acetate, pH 7.7, 5 mM magnesium acetate, and 5% (v/v) DMSO, at 25°C
Lupinus angustifolius
3.6.1.17
0.005
-
2-[2-[(4-aminophenyl)amino]-6-phenylpyrimidin-4-yl]phenol
Ki about 0.005 mM, in 100 mM Tris-acetate, pH 7.7, 5 mM magnesium acetate, and 5% (v/v) DMSO, at 25°C
Lupinus angustifolius
Substrates and Products (Substrate) (protein specific)
EC Number
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
3.6.1.17
P1,P4-bis(5'-adenosyl) tetraphosphate + H2O
-
711209
Lupinus angustifolius
ATP + AMP
-
-
-
?