DrugDevCovid19

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

Obacunone

ID MW HBD HBA
119041  454.503
RB NOA Rings logP
1763.16

Function

Not available

Structures

SMILES:

CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S1/S2 pockets

Ligand: Obacunone

Vina score: -6.8

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

Step 1 - Target prediction for Obacunone: SwissTargetPrediction

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

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