DrugDevCovid19

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

Acarbose

ID	MW	HBD	HBA
41774	645.6	14	13

RB	NOA	Rings	logP
22	19	4	-8.53

Function

Not available

Structures

SMILES:

C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O

2D structures:

3D structures:

Docking in target protein

Receptor: nsp1

Docking Site: Predicted binding site 1

Ligand: Acarbose

Vina score: -5.5

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

Step 1 - Target prediction for Acarbose: SwissTargetPrediction

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

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