DrugDevCovid19

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

CP-12

ID	MW	HBD	HBA
DDC34	485.2	0	3

RB	NOA	Rings	logP
9	6	4	6.22

Function

Not available

Structures

SMILES:

CCCN(CC(=O)[C@H]1C(=O)N(c2ccc(Cl)cc2)N=C1c1ccccc1)C(=O)c1ccc(Cl)cc1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CP-12

Vina score: -7.4

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

Step 1 - Target prediction for CP-12: 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-12 in the SMILES input box.

Step 2 - Blind docking for CP-12: 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-12 to perform blind docking.