DrugDevCovid19

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

GSK-256066

ID	MW	HBD	HBA
9827968	518.6	2	5

RB	NOA	Rings	logP
8	9	4	3.75

Function

DrugBank ID:

DB12137

Description:

Gsk256066 has been used in trials studying the treatment and diagnostic of SAR, Asthma, Mild Asthma, Allergic Rhinitis, and Seasonal Allergic Rhinitis, among others. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: GSK-256066

Vina score: -7

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

Step 1 - Target prediction for GSK-256066: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of GSK-256066 in the SMILES input box.

Step 2 - Blind docking for GSK-256066: 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 GSK-256066 to perform blind docking.