DrugDevCovid19

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

Myricitrin

ID MW HBD HBA
5281673  464.489
RB NOA Rings logP
111240.51

Function

Not available

Structures

SMILES:

C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Myricitrin

Vina score: -8.9

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

Step 1 - Target prediction for Myricitrin: SwissTargetPrediction

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

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