DrugDevCovid19

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

Compound-9

ID	MW	HBD	HBA
DDC96	690.9	3	4

RB	NOA	Rings	logP
11	11	5	5.82

Function

Not available

Structures

SMILES:

CCN1CCOc2ccccc2C(=O)NC(C(=O)NC(C)COc2ccc(F)cc2Oc2cccc(Cl)c2)CC(=O)NC(Cc2ccccc2)C1=O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-9

Vina score: -8.6

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

Step 1 - Target prediction for Compound-9: 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-9 in the SMILES input box.

Step 2 - Blind docking for Compound-9: 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-9 to perform blind docking.