DrugDevCovid19

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

Withanoside V

ID	MW	HBD	HBA
10700345	766.9	8	9

RB	NOA	Rings	logP
16	14	7	1.68

Function

Not available

Structures

SMILES:

CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Withanoside V

Vina score: -9.1

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

Step 1 - Target prediction for Withanoside V: SwissTargetPrediction

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

Step 2 - Blind docking for Withanoside V: 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 Withanoside V to perform blind docking.