DrugDevCovid19

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

Cyclosieversiodide-A

ID	MW	HBD	HBA
DDC97	768.5	6	8

RB	NOA	Rings	logP
16	15	8	2.48

Function

Not available

Structures

SMILES:

CC(=O)O[C@@H]1[C@H](O[C@H]2CC[C@]34C[C@@]35CC[C@@]3(C)C([C@]6(C)CC[C@@H](C(C)(C)O)O6)[C@H](O)C[C@]3(C)[C@H]5C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@H]1OC(C)=O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Cyclosieversiodide-A

Vina score: -7.4

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

Step 1 - Target prediction for Cyclosieversiodide-A: SwissTargetPrediction

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

Step 2 - Blind docking for Cyclosieversiodide-A: 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 Cyclosieversiodide-A to perform blind docking.