DrugDevCovid19

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

ZINC15988935

ID MW HBD HBA
ZINC15988935  455.405
RB NOA Rings logP
3963.14

Function

Not available

Structures

SMILES:

O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21

2D structures:  

3D structures:  

Docking in target protein

Receptor: TMPRSS2

Docking Site: Catalytic pocket

Ligand: ZINC15988935

Vina score: -7.8

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

Step 1 - Target prediction for ZINC15988935: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ZINC15988935 in the SMILES input box.

Step 2 - Blind docking for ZINC15988935: 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 ZINC15988935 to perform blind docking.