DrugDevCovid19

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

Calendoflaside

ID MW HBD HBA
14238620  608.589
RB NOA Rings logP
141550.09

Function

Not available

Structures

SMILES:

COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Calendoflaside

Vina score: -8.3

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

Step 1 - Target prediction for Calendoflaside: SwissTargetPrediction

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

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