DrugDevCovid19

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

DB03082

ID MW HBD HBA
448605  411.543
RB NOA Rings logP
7841.99

Function

DrugBank ID:

DB03082


Description:

Not Available [DrugBank]

Targets:

Urokinase-type plasminogen activator (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)cc(Nc3ncccn3)c2c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: DB03082

Vina score: -8.4

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

Step 1 - Target prediction for DB03082: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of DB03082 in the SMILES input box.

Step 2 - Blind docking for DB03082: 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 DB03082 to perform blind docking.