DrugDevCovid19

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

DB07533

ID MW HBD HBA
137349058  363.423
RB NOA Rings logP
4732.01

Function

DrugBank ID:

DB07533


Description:

Not Available [DrugBank]

Targets:

Cyclin-A2 (Humans); Cyclin-dependent kinase 2 (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: DB07533

Vina score: -8.3

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

Step 1 - Target prediction for DB07533: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of DB07533 in the SMILES input box.

Step 2 - Blind docking for DB07533: 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 DB07533 to perform blind docking.