DrugDevCovid19

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

Crysophanic acid

ID MW HBD HBA
10208  254.224
RB NOA Rings logP
2433.53

Function

Not available

Structures

SMILES:

Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Crysophanic acid

Vina score: -7

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

Step 1 - Target prediction for Crysophanic acid: SwissTargetPrediction

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

Step 2 - Blind docking for Crysophanic acid: 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 Crysophanic acid to perform blind docking.