DrugDevCovid19

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

TNP

ID MW HBD HBA
16760513  443.435
RB NOA Rings logP
6944.44

Function

Not available

Structures

SMILES:

O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: ACE2

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

Ligand: TNP

Vina score: -7.4

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

Step 1 - Target prediction for TNP: SwissTargetPrediction

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

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