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Literature summary extracted from

  • Keita, M.; Kumar, A.; Dali, B.; Megnassan, E.; Siddiqi, M.; Frecer, V.; Miertus, S.
    Quantitative structure-activity relationships and design of thymine-like inhibitors of thymidine monophosphate kinase of Mycobacterium tuberculosis with favourable pharmacokinetic profiles (2014), RSC Adv., 4, 55853-55866.
No PubMed abstract available

Crystallization (Commentary)

EC Number Crystallization (Comment) Organism
2.7.4.9 modeling of enzyme-inhibitor complexes and elaboration of a QSAR model resulting in a set of proposed inhibitors Mycobacterium tuberculosis

Inhibitors

EC Number Inhibitors Comment Organism Structure
2.7.4.9 1-[(2E)-4-(5,6-dimethoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)but-2-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione inhibitor identified by 3D-QSAR pharmacophore generation Mycobacterium tuberculosis
2.7.4.9 1-[(2E)-4-[5,6-bis(hydroxymethyl)-2-oxobenzo[cd]indol-1(2H)-yl]but-2-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione inhibitor identified by 3D-QSAR pharmacophore generation Mycobacterium tuberculosis
2.7.4.9 5-methoxy-2-[(2E)-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)but-2-en-1-yl]-1H-isoindole-1,3(2H)-dione inhibitor identified by 3D-QSAR pharmacophore generation Mycobacterium tuberculosis

Organism

EC Number Organism UniProt Comment Textmining
2.7.4.9 Mycobacterium tuberculosis P9WKE1
-
-
2.7.4.9 Mycobacterium tuberculosis H37Rv P9WKE1
-
-

Ki Value [mM]

EC Number Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
2.7.4.9 0.000004
-
1-[(2E)-4-[5,6-bis(hydroxymethyl)-2-oxobenzo[cd]indol-1(2H)-yl]but-2-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione predicted value, pH not specified in the publication, temperature not specified in the publication Mycobacterium tuberculosis
2.7.4.9 0.000004
-
5-methoxy-2-[(2E)-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)but-2-en-1-yl]-1H-isoindole-1,3(2H)-dione predicted value, pH not specified in the publication, temperature not specified in the publication Mycobacterium tuberculosis
2.7.4.9 0.000004
-
1-[(2E)-4-(5,6-dimethoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)but-2-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione predicted value, pH not specified in the publication, temperature not specified in the publication Mycobacterium tuberculosis