DrugDevCovid19

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

Ethyl biscoumacetate

ID	MW	HBD	HBA
54685524	408.4	2	5

RB	NOA	Rings	logP
7	8	4	2.00

Function

DrugBank ID:

DB08794

Description:

Ethyl biscoumacetate is a courmarin that is used as an anticoagulant. It has actions similar to those of Warfarin. (From Martindale, The Extra Pharmacopoeia, 30th ed, p226) [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Ethyl biscoumacetate

Vina score: -7.4

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

Step 1 - Target prediction for Ethyl biscoumacetate: 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 biscoumacetate in the SMILES input box.

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