DrugDevCovid19

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

β-caryophyllene

ID MW HBD HBA
5281515  204.400
RB NOA Rings logP
0024.38

Function

Not available

Structures

SMILES:

C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: β-caryophyllene

Vina score: -5.1

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

Step 1 - Target prediction for β-caryophyllene: SwissTargetPrediction

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

Step 2 - Blind docking for β-caryophyllene: 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 β-caryophyllene to perform blind docking.