DrugDevCovid19

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

Eravacycline

ID MW HBD HBA
54726192  558.668
RB NOA Rings logP
101251.02

Function

DrugBank ID:

DB12329


Description:

Eravacycline, known asXeravaby Tetraphase Pharmaceuticals, is a fully synthetic fluorocycline antibiotic of the tetracycline class with activity against clinically significant gram-negative, gram-positive aerobic, and facultative bacteria. This includes most of those bacteria resistant to cephalosporins, fluoroquinolones, β-lactam/β-lactamase inhibitors, multidrug-resistant strains, and carbapenem-resistant Enterobacteriaceae, and the majority of anaerobic pathogens. It was first approved by the FDA on August 27, 2018. Eravacycline has demonstrated superior potency to that of antibiotics that are currently being marketed for intraabdominal infections. [DrugBank]

Targets:

30S ribosomal protein S4 (Escherichia coli (strain K12)) [DrugBank]

Pharmacodynamics:

Eravacycline is an antibiotic that disrupts bacterial protein synthesis, treating complicated intraabdominal infections Label. [DrugBank]

Structures

SMILES:

CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Eravacycline

Vina score: -8.7

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

Step 1 - Target prediction for Eravacycline: SwissTargetPrediction

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

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