DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

Fosamprenavir

ID MW HBD HBA
131536  585.646
RB NOA Rings logP
171231.80

Function

DrugBank ID:

DB01319


Description:

Fosamprenavir is a prodrug of amprenavir, an inhibitor of human immunodeficiency virus (HIV) protease. [DrugBank]

Targets:

Human immunodeficiency virus type 1 protease (Human immunodeficiency virus 1) [DrugBank]

Pharmacodynamics:

Fosamprenavir is hydrolyzed by cellular phosphatases to the antiretroviral protease inhibitor amprenavir. This hydrolysis allows for the slow release of amprenavir, reducing the number of pills a patient must take. [DrugBank]

Structures

SMILES:

CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Fosamprenavir

Vina score: -7.7

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Fosamprenavir: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Fosamprenavir in the SMILES input box.

Step 2 - Blind docking for Fosamprenavir: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Fosamprenavir to perform blind docking.