DrugDevCovid19

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

Mearnsitrin

ID MW HBD HBA
6918652  478.478
RB NOA Rings logP
111240.83

Function

Not available

Structures

SMILES:

COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Mearnsitrin

Vina score: -8.9

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

Step 1 - Target prediction for Mearnsitrin: SwissTargetPrediction

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

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