DrugDevCovid19

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

Hypericin

ID MW HBD HBA
3663  504.468
RB NOA Rings logP
6885.71

Function

Not available

Structures

SMILES:

Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(O)c7c(=O)cc(C)c8c1c2c(c34)c(c65)c78

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Hypericin

Vina score: -9.9

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

Step 1 - Target prediction for Hypericin: SwissTargetPrediction

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

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