DrugDevCovid19

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

Fluvastatin

ID MW HBD HBA
446155  411.534
RB NOA Rings logP
11533.49

Function

Not available

Structures

SMILES:

CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Fluvastatin

Vina score: -7.9

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

Step 1 - Target prediction for Fluvastatin: SwissTargetPrediction

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

Step 2 - Blind docking for Fluvastatin: 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 Fluvastatin to perform blind docking.