DrugDevCovid19

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

Methyl rosmarinate

ID MW HBD HBA
6479915  374.346
RB NOA Rings logP
12822.69

Function

Not available

Structures

SMILES:

COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Methyl rosmarinate

Vina score: -7.9

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

Step 1 - Target prediction for Methyl rosmarinate: SwissTargetPrediction

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

Step 2 - Blind docking for Methyl rosmarinate: 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 Methyl rosmarinate to perform blind docking.