DrugDevCovid19

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

Spirofylline

ID	MW	HBD	HBA
3086451	480.5	0	5

RB	NOA	Rings	logP
6	11	5	1.52

Function

Not available

Structures

SMILES:

Cn1c(=O)c2c(ncn2CC(=O)N2CC3(CCN(CCc4ccccc4)CC3)OC2=O)n(C)c1=O

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Spirofylline

Vina score: -11.2

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-11.0	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_2	-10.1	42%	P12821	Ligand Receptor

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

Step 1 - Target prediction for Spirofylline: SwissTargetPrediction

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

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