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Literature summary for 3.4.11.21 extracted from
- 3D QSAR, pharmacophore and molecular docking studies of known inhibitors and designing of novel inhibitors for M18 aspartyl aminopeptidase of Plasmodium falciparum (2016), BMC Struct. Biol., 16, 12 .
Application
| Application | Comment | Organism |
|---|---|---|
| drug development | the M18 aspartyl aminopeptidase is a valid target to develop antimalarial drugs | Plasmodium falciparum |
Inhibitors
| Inhibitors | Comment | Organism | Structure |
|---|---|---|---|
| 1-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-amine | i.e. CHEMBL585028, 37.29% inhibition | Plasmodium falciparum |  |
| 3-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol | i.e. CHEMBL602830, 28.24% inhibition | Plasmodium falciparum | |
| 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylamino methyl)phenol | i.e. CHEMBL1506682, 32.65% inhibition | Plasmodium falciparum | |
| 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol | i.e. CHEMBL511171, 53.68% inhibition | Plasmodium falciparum | |
| 4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol | i.e. CHEMBL585601, 55.21% inhibition | Plasmodium falciparum | |
| 4-[3-(acridin-9-ylamino)propyl]benzene-1,2-diol | i.e. CHEMBL586200, 36.43% inhibition | Plasmodium falciparum | |
| 7-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]quinolin-4-amine | i.e. CHEMBL525132, 75.26% inhibition | Plasmodium falciparum | |
| 8-aminoquinoline | - |
Plasmodium falciparum | |
| CHEMBL1535 | - |
Plasmodium falciparum | |
| CHEMBL2104009 | - |
Plasmodium falciparum | |
| CHEMBL2414638 | - |
Plasmodium falciparum | |
| CHEMBL303933 | - |
Plasmodium falciparum | |
| CHEMBL339049 | - |
Plasmodium falciparum | |
| CHEMBL35228 | - |
Plasmodium falciparum | |
| CHEMBL36 | - |
Plasmodium falciparum | |
| CHEMBL390368 | - |
Plasmodium falciparum | |
| CHEMBL416956 | - |
Plasmodium falciparum | |
| CHEMBL465847 | - |
Plasmodium falciparum | |
| CHEMBL506 | - |
Plasmodium falciparum | |
| CHEMBL528484 | - |
Plasmodium falciparum | |
| CHEMBL529157 | - |
Plasmodium falciparum | |
| CHEMBL532976 | - |
Plasmodium falciparum | |
| CHEMBL587141 | - |
Plasmodium falciparum | |
| CHEMBL588000 | - |
Plasmodium falciparum | |
| CHEMBL591216 | - |
Plasmodium falciparum | |
| CHEMBL601831 | - |
Plasmodium falciparum | |
| CHEMBL682 | - |
Plasmodium falciparum | |
| CHEMBL76 | - |
Plasmodium falciparum | |
| Chloroquine | - |
Plasmodium falciparum | |
| additional information | 3-dimensional quantitative structure activity relationship (3D QSAR) modeling, pharmacophore modeling, and molecular docking are used to identify potent inhibitors from ChEMBL antimalarial library that bind to M18AAP of Plasmodium falciparum, molecular docking, overview | Plasmodium falciparum | |
| N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine | i.e. CHEMBL429, 37.43% inhibition | Plasmodium falciparum | |
| N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethoxyquinolin-4-amine | i.e. CHEMBL245416, 31.93% inhibition | Plasmodium falciparum | |
| N-[2-(3,4-dimethoxyphenyl)ethyl]isoquinolin-4-amine | i.e. CHEMBL66953, 55.6% inhibition | Plasmodium falciparum | |
| Quinine | - |
Plasmodium falciparum | |
Organism
| Organism | UniProt | Comment | Textmining |
|---|---|---|---|
| Plasmodium falciparum | Q8I2J3 | - |
- |
Synonyms
| Synonyms | Comment | Organism |
|---|---|---|
| M18 aspartyl aminopeptidase | - |
Plasmodium falciparum |
| PfM18AAP | - |
Plasmodium falciparum |
IC50 Value
| IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
|---|---|---|---|---|---|
| 0.000145 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | 1-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-amine | |
| 0.000219 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | N-[2-(3,4-dimethoxyphenyl)ethyl]isoquinolin-4-amine | |
| 0.000251 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | 4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol | |
| 0.000269 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | 4-[3-(acridin-9-ylamino)propyl]benzene-1,2-diol | |
| 0.000363 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | 3-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol | |
| 0.000525 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL588000 | |
| 0.000676 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL587141 | |
| 0.000692 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL591216 | |
| 0.000708 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethoxyquinolin-4-amine | |
| 0.000708 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL529157 | |
| 0.000708 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL601831 | |
| 0.000724 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL528484 | |
| 0.000741 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL465847 | |
| 0.000776 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL390368 | |
| 0.000933 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL2414638 | |
| 0.001175 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL532976 | |
| 0.001514 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | 7-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]quinolin-4-amine | |
| 0.001549 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL303933 | |
| 0.001556 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL506 | |
| 0.001578 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL35228 | |
| 0.001585 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | 4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol | |
| 0.001585 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL416956 | |
| 0.001603 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL2104009 | |
| 0.001611 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL1535 | |
| 0.001611 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL36 | |
| 0.001614 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL76 | |
| 0.001837 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL339049 | |
| 0.002188 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine | |
| 0.002427 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | CHEMBL682 | |
| 0.005248 | - |
pH and temperature not specified in the publication, a modeled value | Plasmodium falciparum | 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylamino methyl)phenol | |
General Information
| General Information | Comment | Organism |
|---|---|---|
| evolution | the enzyme belongs to the M18 family of proteases | Plasmodium falciparum |
| physiological function | the only aspartyl aminopeptidase in Plasmodium falciparum, PfM18AAP, is essential for the survival of the organism. PfM18AAP enzyme performs various functions in the parasite and the erythrocytic host such as hemoglobin digestion, erythrocyte invasion, parasite growth and parasite escape from the host cell | Plasmodium falciparum |
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