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Literature summary for 3.2.1.18 extracted from

  • Cheng, L.S.; Amaro, R.E.; Xu, D.; Li, W.W.; Arzberger, P.W.; McCammon, J.A.
    Ensemble-based virtual screening reveals potential novel antiviral compounds for avian influenza neuraminidase (2008), J. Med. Chem., 51, 3878-3894.
    View publication on PubMedView publication on EuropePMC
Search for more literature for 3.2.1.18

Application

Application Comment Organism
analysis ensemble-based virtual screening and relaxed complex scheme approach for structure-based drug discovery unidentified influenza virus

Inhibitors

Inhibitors Comment Organism Structure
11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl cyclopentanecarboxylate identified by ensemble-based virtual screening unidentified influenza virus
2,4-diaminohexahydropyrimidine-5-carbonitrile identified by ensemble-based virtual screening unidentified influenza virus
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid identified by ensemble-based virtual screening unidentified influenza virus
3-hydroxy-4-[(E)-naphthalen-1-yldiazenyl]naphthalene-2,7-disulfonic acid identified by ensemble-based virtual screening unidentified influenza virus
6,6-dimethyl-1-(3-[(3-nitrobenzyl)oxy]phenyl)-1,3,5-triazinane-2,4-diimine identified by ensemble-based virtual screening unidentified influenza virus
oseltamivir
-
 unidentified influenza virus
S-(2,4-diaminobutyl)-dihydrogen phosphorothioate identified by ensemble-based virtual screening unidentified influenza virus
zanamivir
-
 unidentified influenza virus

Organism

Organism UniProt Comment Textmining
unidentified influenza virus
-
 type H5N1
-
unidentified influenza virus H5N1
-
 type H5N1
-

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.000016
-
 6,6-dimethyl-1-(3-[(3-nitrobenzyl)oxy]phenyl)-1,3,5-triazinane-2,4-diimine predicted Ki value unidentified influenza virus
0.000026
-
 2,4-diaminohexahydropyrimidine-5-carbonitrile predicted Ki value unidentified influenza virus
0.00004
-
 3-hydroxy-4-[(E)-naphthalen-1-yldiazenyl]naphthalene-2,7-disulfonic acid predicted Ki value unidentified influenza virus
0.000063
-
 oseltamivir predicted Ki value unidentified influenza virus
0.000133
-
 zanamivir predicted Ki value unidentified influenza virus
0.00018
-
 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-(4-hydroxy-3-nitrophenyl)propanoic acid predicted Ki value unidentified influenza virus
0.000187
-
 11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl cyclopentanecarboxylate predicted Ki value unidentified influenza virus
0.0002
-
 S-(2,4-diaminobutyl)-dihydrogen phosphorothioate predicted Ki value unidentified influenza virus