DrugDevCovid19

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

DB03067

ID MW HBD HBA
657141  586.5410
RB NOA Rings logP
121543.83

Function

DrugBank ID:

DB03067


Description:

Not Available [DrugBank]

Targets:

Glycogen phosphorylase, muscle form (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: DB03067

Vina score: -7.4

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

Step 1 - Target prediction for DB03067: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of DB03067 in the SMILES input box.

Step 2 - Blind docking for DB03067: 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 DB03067 to perform blind docking.