DrugDevCovid19

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

Nigellidine

ID	MW	HBD	HBA
136828302	294.3	1	2

RB	NOA	Rings	logP
2	4	4	2.93

Function

Not available

Structures

SMILES:

Cc1cc2n3n(c(-c4ccc(O)cc4)c-2c(=O)c1)CCCC3

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Nigellidine

Vina score: -7.8

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

Step 1 - Target prediction for Nigellidine: SwissTargetPrediction

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

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