DrugDevCovid19

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

2,3‐Dihydrowithaferin A

ID MW HBD HBA
15411208  472.624
RB NOA Rings logP
5663.82

Function

Not available

Structures

SMILES:

CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: 2,3‐Dihydrowithaferin A

Vina score: -7.3

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

Step 1 - Target prediction for 2,3‐Dihydrowithaferin A: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of 2,3‐Dihydrowithaferin A in the SMILES input box.

Step 2 - Blind docking for 2,3‐Dihydrowithaferin A: 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 2,3‐Dihydrowithaferin A to perform blind docking.