DrugDevCovid19

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

Epoxyazadiradione

ID	MW	HBD	HBA
49863985	466.6	0	3

RB	NOA	Rings	logP
3	6	6	4.24

Function

Not available

Structures

SMILES:

CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@]12C

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Epoxyazadiradione

Vina score: -10

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-10.5	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_2	-10.3	42%	P12821	Ligand Receptor

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

Step 1 - Target prediction for Epoxyazadiradione: SwissTargetPrediction

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

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