DrugDevCovid19

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

7-Deacetylgedunin

ID MW HBD HBA
3034112  440.513
RB NOA Rings logP
2663.64

Function

Not available

Structures

SMILES:

CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[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-Deacetylgedunin

Vina score: -7.2

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

Step 1 - Target prediction for 7-Deacetylgedunin: 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-Deacetylgedunin in the SMILES input box.

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