DrugDevCovid19

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

Robinetin

ID MW HBD HBA
5281692  302.256
RB NOA Rings logP
6731.61

Function

Not available

Structures

SMILES:

O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Robinetin

Vina score: -7.5

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

Step 1 - Target prediction for Robinetin: SwissTargetPrediction

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

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