DrugDevCovid19

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

Compound-17

ID	MW	HBD	HBA
DDC85	544.4	4	4

RB	NOA	Rings	logP
9	9	4	4.62

Function

Not available

Structures

SMILES:

CC(C)C1NC(=O)CC(C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OCC(Cc2ccccc2)NC1=O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-17

Vina score: -6.5

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

Step 1 - Target prediction for Compound-17: 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-17 in the SMILES input box.

Step 2 - Blind docking for Compound-17: 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-17 to perform blind docking.