DrugDevCovid19

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

6-Oxoisoiguesterin

ID	MW	HBD	HBA
21575473	420.6	2	3

RB	NOA	Rings	logP
2	3	5	6.95

Function

Not available

Structures

SMILES:

C=C1CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: 6-Oxoisoiguesterin

Vina score: -9.1

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

Step 1 - Target prediction for 6-Oxoisoiguesterin: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of 6-Oxoisoiguesterin in the SMILES input box.

Step 2 - Blind docking for 6-Oxoisoiguesterin: 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 6-Oxoisoiguesterin to perform blind docking.