DrugDevCovid19

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

Granotapide

ID	MW	HBD	HBA
11607299	718.7	1	5

RB	NOA	Rings	logP
18	10	4	7.23

Function

DrugBank ID:

DB12934

Description:

Granotapide has been used in trials studying the treatment of Type II Diabetes Mellitus. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1

2D structures:

3D structures:

Docking in target protein

Receptor: S-glycoprotein

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

Ligand: Granotapide

Vina score: -7.4

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

Step 1 - Target prediction for Granotapide: SwissTargetPrediction

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

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