DrugDevCovid19

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

β-Eudesmol

ID	MW	HBD	HBA
91457	222.4	1	1

RB	NOA	Rings	logP
2	1	2	3.74

Function

Not available

Structures

SMILES:

C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: β-Eudesmol

Vina score: -5.8

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

Step 1 - Target prediction for β-Eudesmol: 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-Eudesmol in the SMILES input box.

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