DrugDevCovid19

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

Cucurbitacin E

ID	MW	HBD	HBA
5281319	556.7	3	7

RB	NOA	Rings	logP
9	8	4	3.25

Function

Not available

Structures

SMILES:

CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Cucurbitacin E

Vina score: -7.3

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

Step 1 - Target prediction for Cucurbitacin E: SwissTargetPrediction

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

Step 2 - Blind docking for Cucurbitacin E: 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 Cucurbitacin E to perform blind docking.