DrugDevCovid19

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

Withanolide R

ID MW HBD HBA
101281364  470.624
RB NOA Rings logP
4663.55

Function

Not available

Structures

SMILES:

CC1=C(C)[C@H](O)[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Withanolide R

Vina score: -8.3

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

Step 1 - Target prediction for Withanolide R: SwissTargetPrediction

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

Step 2 - Blind docking for Withanolide R: 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 Withanolide R to perform blind docking.