DrugDevCovid19

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

CP-4

ID	MW	HBD	HBA
DDC37	349.2	1	3

RB	NOA	Rings	logP
5	7	4	2.16

Function

Not available

Structures

SMILES:

O=C(NCc1ncn(-c2ccccc2)n1)N1CCOc2cc(F)ccc2C1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CP-4

Vina score: -8

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

Step 1 - Target prediction for CP-4: 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-4 in the SMILES input box.

Step 2 - Blind docking for CP-4: 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-4 to perform blind docking.