DrugDevCovid19

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

Compound 11

ID	MW	HBD	HBA
DDC111	308.2	3	5

RB	NOA	Rings	logP
10	5	2	1.95

Function

Not available

Structures

SMILES:

O=C(/C=C/c1ccc(O)cc1)CC(O)CC(=O)c1ccc(O)cc1

2D structures:

3D structures:

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Compound 11

Vina score: -6.5

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

Step 1 - Target prediction for Compound 11: 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 11 in the SMILES input box.

Step 2 - Blind docking for Compound 11: 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 11 to perform blind docking.