DrugDevCovid19

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

Jensenone

ID	MW	HBD	HBA
11594161	266.2	3	6

RB	NOA	Rings	logP
8	6	1	2.38

Function

Not available

Structures

SMILES:

CC(C)CC(=O)c1c(O)c(C=O)c(O)c(C=O)c1O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Jensenone

Vina score: -5.9

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

Step 1 - Target prediction for Jensenone: SwissTargetPrediction

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

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