DrugDevCovid19

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

DB03311

ID MW HBD HBA
448662  741.437
RB NOA Rings logP
101055.94

Function

DrugBank ID:

DB03311


Description:

Not Available [DrugBank]

Targets:

Tyrosine-protein phosphatase non-receptor type 1 (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: DB03311

Vina score: -8.8

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

Step 1 - Target prediction for DB03311: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of DB03311 in the SMILES input box.

Step 2 - Blind docking for DB03311: 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 DB03311 to perform blind docking.