DrugDevCovid19

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

Baicalin

ID MW HBD HBA
64982  446.468
RB NOA Rings logP
101141.11

Function

Not available

Structures

SMILES:

O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Baicalin

Vina score: -8.3

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

Step 1 - Target prediction for Baicalin: SwissTargetPrediction

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

Step 2 - Blind docking for Baicalin: 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 Baicalin to perform blind docking.