DrugDevCovid19

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

7-Deacetyl-7-benzoylgedunin

ID MW HBD HBA
52952112  544.603
RB NOA Rings logP
4775.88

Function

Not available

Structures

SMILES:

CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: 7-Deacetyl-7-benzoylgedunin

Vina score: -8.1

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

Step 1 - Target prediction for 7-Deacetyl-7-benzoylgedunin: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of 7-Deacetyl-7-benzoylgedunin in the SMILES input box.

Step 2 - Blind docking for 7-Deacetyl-7-benzoylgedunin: 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 7-Deacetyl-7-benzoylgedunin to perform blind docking.