DrugDevCovid19

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

Somniferine

ID	MW	HBD	HBA
14106343	608.7	2	3

RB	NOA	Rings	logP
5	9	10	2.61

Function

Not available

Structures

SMILES:

COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(C[C@@H](C2=C[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@@H](O8)C2=O)N3C)[C@H]1O5

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Somniferine

Vina score: -8.8

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

Step 1 - Target prediction for Somniferine: SwissTargetPrediction

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

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