DrugDevCovid19

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

Brilacidin

ID MW HBD HBA
25023695  936.9106
RB NOA Rings logP
242050.34

Function

DrugBank ID:

DB12997


Description:

Brilacidin is under investigation for the supportive care of Mucositis, Stomatitis, Mouth Diseases, and Head and Neck Neoplasms. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

NC(N)=NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Brilacidin

Vina score: -8.4

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

Step 1 - Target prediction for Brilacidin: SwissTargetPrediction

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

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