DrugDevCovid19

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

ZINC09883305

ID MW HBD HBA
ZINC09883305  476.515
RB NOA Rings logP
11932.80

Function

Not available

Structures

SMILES:

CC[C@@H](C)N(C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1)[C@@H]1CCS(=O)(=O)C1

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: ZINC09883305

Vina score: -6.2

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

Step 1 - Target prediction for ZINC09883305: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ZINC09883305 in the SMILES input box.

Step 2 - Blind docking for ZINC09883305: 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 ZINC09883305 to perform blind docking.