DrugDevCovid19

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

Diniprofylline

ID	MW	HBD	HBA
71692	464.4	0	7

RB	NOA	Rings	logP
9	12	4	0.50

Function

Not available

Structures

SMILES:

Cn1c(=O)c2c(ncn2CC(COC(=O)c2cccnc2)OC(=O)c2cccnc2)n(C)c1=O

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Diniprofylline

Vina score: -9.9

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-9.6	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_2	-9.4	42%	P12821	Ligand Receptor

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

Step 1 - Target prediction for Diniprofylline: SwissTargetPrediction

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

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