Crystallization (Comment) | Organism |
---|---|
generation of 3D-QSAR pharmacophore models for binding of PlmII inhibitors. A series of 26 inhibitors were modeled in the binding clefts of the PlmII and human cathepsin D to establish QSAR models of the proteases inhibition. The contributions of the P2 and P3' residues to the inhibitors binding affinity are responsible for the target selectivity | Plasmodium falciparum |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
(2R,3R,4S,6R)-6-[[(E)-2-(4-acetylphenyl)ethenyl]oxy]-2-[[(2E)-3-(4-acetylphenyl)prop-2-en-1-yl]oxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide | inhibitor candidate, designed according to inhibitor modeling. Selectivity index Ki value Cathepsin D to Ki value PlmII is 333 | Plasmodium falciparum | |
N-[(2S,3S)-2-hydroxy-3-[(phenoxyacetyl)amino]-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide | inhibitor candidate, designed according to inhibitor modeling. Selectivity index Ki value Cathepsin D to Ki value PlmII is 15 | Plasmodium falciparum | |
N-[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-[(4-bromobenzyl)oxy]-3-hydroxy-5-oxopentan-2-yl]-2,4,6-trifluorobenzamide | inhibitor candidate, designed according to inhibitor modeling. Selectivity index Ki value Cathepsin D to Ki value PlmII is above 400 | Plasmodium falciparum |
Localization | Comment | Organism | GeneOntology No. | Textmining |
---|
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Plasmodium falciparum | - |
- |
- |
Source Tissue | Comment | Organism | Textmining |
---|
Synonyms | Comment | Organism |
---|---|---|
PLMII | - |
Plasmodium falciparum |
IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|
0.0000043 | - |
predicted inhibition constant, temperature not specified in the publication, pH not specified in the publication | Plasmodium falciparum | N-[(2S,3S)-2-hydroxy-3-[(phenoxyacetyl)amino]-4-phenylbutyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide | |
0.000006 | - |
predicted inhibition constant, temperature not specified in the publication, pH not specified in the publication | Plasmodium falciparum | (2R,3R,4S,6R)-6-[[(E)-2-(4-acetylphenyl)ethenyl]oxy]-2-[[(2E)-3-(4-acetylphenyl)prop-2-en-1-yl]oxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide | |
0.00001 | - |
predicted inhibition constant, temperature not specified in the publication, pH not specified in the publication | Plasmodium falciparum | N-[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-[(4-bromobenzyl)oxy]-3-hydroxy-5-oxopentan-2-yl]-2,4,6-trifluorobenzamide |