DrugDevCovid19

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

5-methyltetraydrofolic acid

ID	MW	HBD	HBA
DDC122	422.2	10	6

RB	NOA	Rings	logP
16	13	2	-4.64

Function

Not available

Structures

SMILES:

NC(N)NC(=O)C1=CNC=C(CNc2ccc(C(=O)NC(CCC(=O)O)C(O)O)cc2)N1

2D structures:

3D structures:

Docking in target protein

Receptor: S-glycoprotein

Docking Site: ACE2:S-glycoprotein

Ligand: 5-methyltetraydrofolic acid

Vina score: -8.5

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

Step 1 - Target prediction for 5-methyltetraydrofolic acid: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of 5-methyltetraydrofolic acid in the SMILES input box.

Step 2 - Blind docking for 5-methyltetraydrofolic acid: 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 5-methyltetraydrofolic acid to perform blind docking.