DrugDevCovid19

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

CP-5

ID	MW	HBD	HBA
DDC38	338.3	2	4

RB	NOA	Rings	logP
7	6	3	2.78

Function

Not available

Structures

SMILES:

Cn1ccnc1Sc1ccc(NC(=O)C(=O)c2ccc(O)cc2)cc1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CP-5

Vina score: -6.9

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

Step 1 - Target prediction for CP-5: 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-5 in the SMILES input box.

Step 2 - Blind docking for CP-5: 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-5 to perform blind docking.