DrugDevCovid19

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

Bicylogermecrene

ID MW HBD HBA
DDC44  180.200
RB NOA Rings logP
0024.14

Function

Not available

Structures

SMILES:

C/C1=C/C2C(CC/C(C)=C\CC1)C2(C)C

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Bicylogermecrene

Vina score: -5.7

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

Step 1 - Target prediction for Bicylogermecrene: SwissTargetPrediction

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

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