DrugDevCovid19

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

2-Hydroxyseneganolide

ID MW HBD HBA
102019659  486.525
RB NOA Rings logP
3970.64

Function

Not available

Structures

SMILES:

CC1(C)C(=O)C2(O)C[C@@]34O[C@]2(O)[C@]2(COC(=O)C[C@@H]12)[C@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]41

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: 2-Hydroxyseneganolide

Vina score: -7.1

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

Step 1 - Target prediction for 2-Hydroxyseneganolide: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of 2-Hydroxyseneganolide in the SMILES input box.

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