DrugDevCovid19

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

CP-7

ID	MW	HBD	HBA
DDC40	725.1	0	1

RB	NOA	Rings	logP
10	5	6	11.34

Function

Not available

Structures

SMILES:

O=c1c(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)coc2cc(OCc3ccc(Cl)cc3Cl)cc(OCc3ccc(Cl)cc3Cl)c12

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CP-7

Vina score: -8.6

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

Step 1 - Target prediction for CP-7: 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-7 in the SMILES input box.

Step 2 - Blind docking for CP-7: 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-7 to perform blind docking.