DrugDevCovid19

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

Mesterolone

ID MW HBD HBA
15020  304.512
RB NOA Rings logP
1244.10

Function

DrugBank ID:

DB13587


Description:

Mesterolone is a synthetic anabolic-androgenic steroid (AAS) and derivative of dihydrotestosterone (DHT). It is inactivated by 3α-hydroxysteroid dehydrogenase in skeleta muscules so it is considered a weak androgen. It is not a substrate for aromatase so it is not converted into estrogen. Mesterolone demonstrated to have minimal effect on sperm counts and levels of FSH or LH. Experiments of mesterolone serving as a potential treatment of depression are still undergoing. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

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

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Mesterolone

Vina score: -6.7

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

Step 1 - Target prediction for Mesterolone: SwissTargetPrediction

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

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