DrugDevCovid19

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

Gedunin

ID MW HBD HBA
12004512  482.603
RB NOA Rings logP
3764.22

Function

Not available

Structures

SMILES:

CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C

2D structures:  

3D structures:  

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Gedunin

Vina score: -10.6

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

Step 1 - Target prediction for Gedunin: SwissTargetPrediction

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

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