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Literature summary extracted from

  • Hale, M.; Brassington, C.; Carcanague, D.; Embrey, K.; Eyermann, C.; Giacobbe, R.; Gingipalli, L.; Gowravaram, M.; Harang, J.; Howard, T.; Ioannidis, G.; Jahic, H.; Kutschke, A.; Laganas, V.; Loch, J.; Miller, M.; Murphy-Benenato, K.; Oguto, H.; Otterbein, L-; Patel, S.J.; Sapiro, A.B.; Boriack-Sjodin, A.
    From fragments to leads Novel bacterial NAD+-dependent DNA ligase inhibitors (2015), Tetrahedron Lett., 56, 3108-3112 .
No PubMed abstract available

Inhibitors

EC Number Inhibitors Comment Organism Structure
6.5.1.2 (2R,3R,4S,5R)-2-[6-amino-2-(butylsulfanyl)-4,5-dihydro-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
-
 Staphylococcus aureus
6.5.1.2 (2R,3R,4S,5R)-2-[6-amino-2-(butylsulfanyl)-4,5-dihydro-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
-
 Streptococcus pneumoniae
6.5.1.2 2,4-diamino-7-tert-butyl-1,8-naphthyridine-3-carbonitrile
-
 Haemophilus influenzae
6.5.1.2 2,4-diamino-7-tert-butyl-1,8-naphthyridine-3-carbonitrile
-
 Staphylococcus aureus
6.5.1.2 2,4-diamino-7-tert-butyl-1,8-naphthyridine-3-carbonitrile
-
 Streptococcus pneumoniae
6.5.1.2 2-(butylsulfanyl)-5-hydroadenosine
-
 Haemophilus influenzae
6.5.1.2 2-amino-6,7-dimethoxyquinoline-3-carboxamide
-
 Haemophilus influenzae
6.5.1.2 2-amino-6,7-dimethoxyquinoline-3-carboxamide
-
 Staphylococcus aureus
6.5.1.2 2-amino-6,7-dimethoxyquinoline-3-carboxamide
-
 Streptococcus pneumoniae
6.5.1.2 2-amino[1,4]benzodioxino[2,3-b]pyridine-3-carboxamide
-
 Haemophilus influenzae
6.5.1.2 2-amino[1,4]benzodioxino[2,3-b]pyridine-3-carboxamide
-
 Staphylococcus aureus
6.5.1.2 2-amino[1,4]benzodioxino[2,3-b]pyridine-3-carboxamide
-
 Streptococcus pneumoniae
6.5.1.2 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide
-
 Haemophilus influenzae
6.5.1.2 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide
-
 Staphylococcus aureus
6.5.1.2 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide
-
 Streptococcus pneumoniae
6.5.1.2 6-methyl-5-[(propan-2-yl)oxy][1,2,4]triazolo[1,5-a]pyrimidin-2-amine
-
 Haemophilus influenzae
6.5.1.2 6-methyl-5-[(propan-2-yl)oxy][1,2,4]triazolo[1,5-a]pyrimidin-2-amine
-
 Staphylococcus aureus
6.5.1.2 6-methyl-5-[(propan-2-yl)oxy][1,2,4]triazolo[1,5-a]pyrimidin-2-amine
-
 Streptococcus pneumoniae
6.5.1.2 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
-
 Haemophilus influenzae
6.5.1.2 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
-
 Staphylococcus aureus
6.5.1.2 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
-
 Streptococcus pneumoniae
6.5.1.2 8-hydroxy-2-methyl-3,4-dihydroquinoline-6-carboxamide
-
 Haemophilus influenzae
6.5.1.2 8-hydroxy-2-methyl-3,4-dihydroquinoline-6-carboxamide
-
 Staphylococcus aureus
6.5.1.2 8-hydroxy-2-methyl-3,4-dihydroquinoline-6-carboxamide
-
 Streptococcus pneumoniae
6.5.1.2 8-hydroxyquinoline-2-carboxylic acid
-
 Haemophilus influenzae
6.5.1.2 8-hydroxyquinoline-2-carboxylic acid
-
 Staphylococcus aureus
6.5.1.2 8-hydroxyquinoline-2-carboxylic acid
-
 Streptococcus pneumoniae
6.5.1.2 8-methoxy-2,3-dimethylquinoxalin-5-ol
-
 Haemophilus influenzae
6.5.1.2 8-methoxy-2,3-dimethylquinoxalin-5-ol
-
 Staphylococcus aureus
6.5.1.2 8-methoxy-2,3-dimethylquinoxalin-5-ol
-
 Streptococcus pneumoniae

Natural Substrates/ Products (Substrates)

EC Number Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
6.5.1.2 NAD+ + (deoxyribonucleotide)n-3'-hydroxyl + 5'-phospho-(deoxyribonucleotide)m Staphylococcus aureus
-
 (deoxyribonucleotide)n+m + AMP + beta-nicotinamide D-nucleotide
-
 ?
6.5.1.2 NAD+ + (deoxyribonucleotide)n-3'-hydroxyl + 5'-phospho-(deoxyribonucleotide)m Streptococcus pneumoniae
-
 (deoxyribonucleotide)n+m + AMP + beta-nicotinamide D-nucleotide
-
 ?
6.5.1.2 NAD+ + (deoxyribonucleotide)n-3'-hydroxyl + 5'-phospho-(deoxyribonucleotide)m Haemophilus influenzae
-
 (deoxyribonucleotide)n+m + AMP + beta-nicotinamide D-nucleotide
-
 ?
6.5.1.2 NAD+ + (deoxyribonucleotide)n-3'-hydroxyl + 5'-phospho-(deoxyribonucleotide)m Streptococcus pneumoniae ATCC 10813
-
 (deoxyribonucleotide)n+m + AMP + beta-nicotinamide D-nucleotide
-
 ?
6.5.1.2 NAD+ + (deoxyribonucleotide)n-3'-hydroxyl + 5'-phospho-(deoxyribonucleotide)m Staphylococcus aureus ATCC 29213
-
 (deoxyribonucleotide)n+m + AMP + beta-nicotinamide D-nucleotide
-
 ?

Organism

EC Number Organism UniProt Comment Textmining
6.5.1.2 Haemophilus influenzae P43813
-
-
6.5.1.2 Staphylococcus aureus
-
-
-
6.5.1.2 Staphylococcus aureus ATCC 29213
-
-
-
6.5.1.2 Streptococcus pneumoniae
-
-
-
6.5.1.2 Streptococcus pneumoniae ATCC 10813
-
-
-

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
6.5.1.2 NAD+ + (deoxyribonucleotide)n-3'-hydroxyl + 5'-phospho-(deoxyribonucleotide)m
-
 Staphylococcus aureus (deoxyribonucleotide)n+m + AMP + beta-nicotinamide D-nucleotide
-
 ?
6.5.1.2 NAD+ + (deoxyribonucleotide)n-3'-hydroxyl + 5'-phospho-(deoxyribonucleotide)m
-
 Streptococcus pneumoniae (deoxyribonucleotide)n+m + AMP + beta-nicotinamide D-nucleotide
-
 ?
6.5.1.2 NAD+ + (deoxyribonucleotide)n-3'-hydroxyl + 5'-phospho-(deoxyribonucleotide)m
-
 Haemophilus influenzae (deoxyribonucleotide)n+m + AMP + beta-nicotinamide D-nucleotide
-
 ?
6.5.1.2 NAD+ + (deoxyribonucleotide)n-3'-hydroxyl + 5'-phospho-(deoxyribonucleotide)m
-
 Streptococcus pneumoniae ATCC 10813 (deoxyribonucleotide)n+m + AMP + beta-nicotinamide D-nucleotide
-
 ?
6.5.1.2 NAD+ + (deoxyribonucleotide)n-3'-hydroxyl + 5'-phospho-(deoxyribonucleotide)m
-
 Staphylococcus aureus ATCC 29213 (deoxyribonucleotide)n+m + AMP + beta-nicotinamide D-nucleotide
-
 ?

Synonyms

EC Number Synonyms Comment Organism
6.5.1.2 LigA
-
 Staphylococcus aureus
6.5.1.2 LigA
-
 Streptococcus pneumoniae
6.5.1.2 LigA
-
 Haemophilus influenzae
6.5.1.2 NAD+-dependent DNA ligase
-
 Staphylococcus aureus
6.5.1.2 NAD+-dependent DNA ligase
-
 Streptococcus pneumoniae
6.5.1.2 NAD+-dependent DNA ligase
-
 Haemophilus influenzae

Cofactor

EC Number Cofactor Comment Organism Structure
6.5.1.2 NAD+
-
 Staphylococcus aureus
6.5.1.2 NAD+
-
 Streptococcus pneumoniae
6.5.1.2 NAD+
-
 Haemophilus influenzae

IC50 Value

EC Number IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
6.5.1.2 0.00001
-
 pH and temperature not specified in the publication Haemophilus influenzae 2-amino[1,4]benzodioxino[2,3-b]pyridine-3-carboxamide
6.5.1.2 0.000021
-
 pH and temperature not specified in the publication Streptococcus pneumoniae 2,4-diamino-7-tert-butyl-1,8-naphthyridine-3-carbonitrile
6.5.1.2 0.000035
-
 pH and temperature not specified in the publication Staphylococcus aureus 2,4-diamino-7-tert-butyl-1,8-naphthyridine-3-carbonitrile
6.5.1.2 0.000067
-
 pH and temperature not specified in the publication Staphylococcus aureus 2-amino[1,4]benzodioxino[2,3-b]pyridine-3-carboxamide
6.5.1.2 0.0001
-
 pH and temperature not specified in the publication Streptococcus pneumoniae 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
6.5.1.2 0.0001
-
 pH and temperature not specified in the publication Haemophilus influenzae 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
6.5.1.2 0.000107
-
 pH and temperature not specified in the publication Streptococcus pneumoniae 2-amino[1,4]benzodioxino[2,3-b]pyridine-3-carboxamide
6.5.1.2 0.00024
-
 pH and temperature not specified in the publication Staphylococcus aureus 7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
6.5.1.2 0.000507
-
 pH and temperature not specified in the publication Staphylococcus aureus (2R,3R,4S,5R)-2-[6-amino-2-(butylsulfanyl)-4,5-dihydro-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
6.5.1.2 0.002
-
 pH and temperature not specified in the publication Haemophilus influenzae 2,4-diamino-7-tert-butyl-1,8-naphthyridine-3-carbonitrile
6.5.1.2 0.0028
-
 pH and temperature not specified in the publication Streptococcus pneumoniae 8-hydroxy-2-methyl-3,4-dihydroquinoline-6-carboxamide
6.5.1.2 0.003
-
 pH and temperature not specified in the publication Streptococcus pneumoniae 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide
6.5.1.2 0.005
-
 pH and temperature not specified in the publication Staphylococcus aureus 2-amino-6,7-dimethoxyquinoline-3-carboxamide
6.5.1.2 0.018
-
 pH and temperature not specified in the publication Streptococcus pneumoniae 6-methyl-5-[(propan-2-yl)oxy][1,2,4]triazolo[1,5-a]pyrimidin-2-amine
6.5.1.2 0.025
-
 pH and temperature not specified in the publication Staphylococcus aureus 6-methyl-5-[(propan-2-yl)oxy][1,2,4]triazolo[1,5-a]pyrimidin-2-amine
6.5.1.2 0.028
-
 pH and temperature not specified in the publication Staphylococcus aureus 8-hydroxy-2-methyl-3,4-dihydroquinoline-6-carboxamide
6.5.1.2 0.061
-
 pH and temperature not specified in the publication Haemophilus influenzae 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide
6.5.1.2 0.076
-
 pH and temperature not specified in the publication Haemophilus influenzae 2-amino-6,7-dimethoxyquinoline-3-carboxamide
6.5.1.2 0.081
-
 pH and temperature not specified in the publication Haemophilus influenzae 2-(butylsulfanyl)-5-hydroadenosine
6.5.1.2 0.094
-
 pH and temperature not specified in the publication Staphylococcus aureus 5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide
6.5.1.2 0.13
-
 pH and temperature not specified in the publication Streptococcus pneumoniae (2R,3R,4S,5R)-2-[6-amino-2-(butylsulfanyl)-4,5-dihydro-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
6.5.1.2 0.2
-
 pH and temperature not specified in the publication Streptococcus pneumoniae 2-amino-6,7-dimethoxyquinoline-3-carboxamide
6.5.1.2 0.32
-
 pH and temperature not specified in the publication Streptococcus pneumoniae 8-methoxy-2,3-dimethylquinoxalin-5-ol
6.5.1.2 0.425
-
 pH and temperature not specified in the publication Streptococcus pneumoniae 8-hydroxyquinoline-2-carboxylic acid
6.5.1.2 0.447
-
 pH and temperature not specified in the publication Haemophilus influenzae 8-hydroxyquinoline-2-carboxylic acid
6.5.1.2 0.5
-
 pH and temperature not specified in the publication Haemophilus influenzae 8-hydroxy-2-methyl-3,4-dihydroquinoline-6-carboxamide
6.5.1.2 0.61
-
 pH and temperature not specified in the publication Staphylococcus aureus 8-hydroxyquinoline-2-carboxylic acid
6.5.1.2 0.767
-
 pH and temperature not specified in the publication Haemophilus influenzae 6-methyl-5-[(propan-2-yl)oxy][1,2,4]triazolo[1,5-a]pyrimidin-2-amine
6.5.1.2 1.31
-
 pH and temperature not specified in the publication Haemophilus influenzae 8-methoxy-2,3-dimethylquinoxalin-5-ol