DrugDevCovid19

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

LGD-2226

ID	MW	HBD	HBA
11560224	392.2	1	1

RB	NOA	Rings	logP
3	3	2	4.12

Function

DrugBank ID:

DB08089

Description:

An androgen receptor modulator. [DrugBank]

Targets:

Androgen receptor (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1

2D structures:

3D structures:

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: LGD-2226

Vina score: -5.7

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

Step 1 - Target prediction for LGD-2226: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of LGD-2226 in the SMILES input box.

Step 2 - Blind docking for LGD-2226: 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 LGD-2226 to perform blind docking.