DrugDevCovid19

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

Comp19

ID	MW	HBD	HBA
DDC9	369.3	1	2

RB	NOA	Rings	logP
6	6	3	3.51

Function

Not available

Structures

SMILES:

CCC(=O)c1cc(C(=O)/N=c2/nc(-c3ccc(OC)cc3)[nH]s2)ccc1F

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Comp19

Vina score: -7.5

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

Step 1 - Target prediction for Comp19: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Comp19 in the SMILES input box.

Step 2 - Blind docking for Comp19: 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 Comp19 to perform blind docking.