DrugDevCovid19

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

Aloe-emodin

ID MW HBD HBA
10207  270.235
RB NOA Rings logP
4531.82

Function

Not available

Structures

SMILES:

O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Aloe-emodin

Vina score: -7

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

Step 1 - Target prediction for Aloe-emodin: SwissTargetPrediction

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

Step 2 - Blind docking for Aloe-emodin: 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 Aloe-emodin to perform blind docking.