Application | Comment | Organism |
---|---|---|
analysis | ensemble-based virtual screening and relaxed complex scheme approach for structure-based drug discovery | unidentified influenza virus |
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 | UniProt | Comment | Textmining |
---|---|---|---|
unidentified influenza virus | - |
type H5N1 | - |
unidentified influenza virus H5N1 | - |
type H5N1 | - |
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 |