DrugDevCovid19

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

Gartanin

ID MW HBD HBA
5281633  396.445
RB NOA Rings logP
8635.95

Function

Not available

Structures

SMILES:

CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Gartanin

Vina score: -7.9

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

Step 1 - Target prediction for Gartanin: SwissTargetPrediction

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

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