DrugDevCovid19

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

DB08656

ID MW HBD HBA
24941262  304.421
RB NOA Rings logP
4334.03

Function

DrugBank ID:

DB08656


Description:

Not Available [DrugBank]

Targets:

Replicase polyprotein 1ab (SARS-CoV) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: DB08656

Vina score: -10

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

Step 1 - Target prediction for DB08656: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of DB08656 in the SMILES input box.

Step 2 - Blind docking for DB08656: 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 DB08656 to perform blind docking.