DrugDevCovid19

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

cmp18

ID	MW	HBD	HBA
DDC14	490.3	4	3

RB	NOA	Rings	logP
6	7	5	4.15

Function

Not available

Structures

SMILES:

Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)[nH]1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: cmp18

Vina score: -9

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

Step 1 - Target prediction for cmp18: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of cmp18 in the SMILES input box.

Step 2 - Blind docking for cmp18: 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 cmp18 to perform blind docking.