DrugDevCovid19

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

Eptifibatide acetate

ID MW HBD HBA
123610  832.0109
RB NOA Rings logP
11204-2.45

Function

Not available

Structures

SMILES:

NC(=O)C1CSSCCC(=O)NC(CCCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC2C(=O)N1

2D structures:  

3D structures:  

Docking in target protein

Receptor: ACE2

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

Ligand: Eptifibatide acetate

Vina score: -7.5

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

Step 1 - Target prediction for Eptifibatide acetate: SwissTargetPrediction

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

Step 2 - Blind docking for Eptifibatide acetate: 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 Eptifibatide acetate to perform blind docking.