DrugDevCovid19

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

22-Hydroxyhopan-3-one

ID	MW	HBD	HBA
DDC26	392.3	1	2

RB	NOA	Rings	logP
2	2	5	8.04

Function

Not available

Structures

SMILES:

CC1(C)C(=O)CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CC[C@H](C(C)(C)O)C3CC[C@]21C

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: 22-Hydroxyhopan-3-one

Vina score: -7.6

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

Step 1 - Target prediction for 22-Hydroxyhopan-3-one: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of 22-Hydroxyhopan-3-one in the SMILES input box.

Step 2 - Blind docking for 22-Hydroxyhopan-3-one: 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 22-Hydroxyhopan-3-one to perform blind docking.