DrugDevCovid19

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

N-trifluoroacetyladriamycin

ID MW HBD HBA
73551  639.569
RB NOA Rings logP
121352.64

Function

Not available

Structures

SMILES:

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: N-trifluoroacetyladriamycin

Vina score: -8.9

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

Step 1 - Target prediction for N-trifluoroacetyladriamycin: SwissTargetPrediction

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

Step 2 - Blind docking for N-trifluoroacetyladriamycin: 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 N-trifluoroacetyladriamycin to perform blind docking.