DrugDevCovid19

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

CP-9

ID	MW	HBD	HBA
DDC42	655.6	0	3

RB	NOA	Rings	logP
6	6	5	8.16

Function

Not available

Structures

SMILES:

O=C1/C(=C\c2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)C(c2ccccc2)=NN1c1ccccc1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CP-9

Vina score: -8.3

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

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

Step 2 - Blind docking for CP-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 CP-9 to perform blind docking.