DrugDevCovid19

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

Compound 23

ID	MW	HBD	HBA
DDC106	336.2	2	4

RB	NOA	Rings	logP
10	6	2	3.32

Function

Not available

Structures

SMILES:

COc1cc(/C=C/C(=O)COC(=O)/C=C/c2ccc(O)cc2)ccc1O

2D structures:

3D structures:

Docking in target protein

Receptor: S-glycoprotein

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: Compound 23

Vina score: -5.6

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

Step 1 - Target prediction for Compound 23: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Compound 23 in the SMILES input box.

Step 2 - Blind docking for Compound 23: 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 Compound 23 to perform blind docking.