DrugDevCovid19

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

Ethyl brevifolincarboxylate

ID	MW	HBD	HBA
5487248	320.3	3	6

RB	NOA	Rings	logP
6	8	3	0.28

Function

Not available

Structures

SMILES:

CCOC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21

2D structures:

3D structures:

Docking in target protein

Receptor: Nucleoprotein

Docking Site: Predicted binding site 4

Ligand: Ethyl brevifolincarboxylate

Vina score: -5.7

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

Step 1 - Target prediction for Ethyl brevifolincarboxylate: SwissTargetPrediction

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

Step 2 - Blind docking for Ethyl brevifolincarboxylate: 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 Ethyl brevifolincarboxylate to perform blind docking.