DrugDevCovid19

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

CP-3

ID	MW	HBD	HBA
DDC36	308.2	1	3

RB	NOA	Rings	logP
4	7	3	0.30

Function

Not available

Structures

SMILES:

Cn1c(CNc2ccc(N3CCCC3=O)cc2)cc(=O)n(C)c1=O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CP-3

Vina score: -6.8

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

Step 1 - Target prediction for CP-3: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of CP-3 in the SMILES input box.

Step 2 - Blind docking for CP-3: 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 CP-3 to perform blind docking.