DrugDevCovid19

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

DOX

ID	MW	HBD	HBA
DDC105	420.2	5	8

RB	NOA	Rings	logP
5	10	4	0.73

Function

Not available

Structures

SMILES:

C[C@H]1c2cccc(O)c2C(=O)C2=C([O-])[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)C3[C@@H](O)C21

2D structures:

3D structures:

Docking in target protein

Receptor: S-glycoprotein

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

Ligand: DOX

Vina score: -6.9

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

Step 1 - Target prediction for DOX: SwissTargetPrediction

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

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