DrugDevCovid19

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

Ceftin

ID MW HBD HBA
6321416  510.525
RB NOA Rings logP
131430.89

Function

Not available

Structures

SMILES:

CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Ceftin

Vina score: -6.9

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

Step 1 - Target prediction for Ceftin: SwissTargetPrediction

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

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