DrugDevCovid19

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

Absinthin

ID	MW	HBD	HBA
442138	496.6	2	4

RB	NOA	Rings	logP
2	6	7	2.24

Function

Not available

Structures

SMILES:

CC1=C[C@@H]2[C@@H]3[C@@H]4C(=C(C)[C@@H]3[C@]13[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@](C)(O)[C@H]23)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]4(C)O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Absinthin

Vina score: -8.6

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

Step 1 - Target prediction for Absinthin: SwissTargetPrediction

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

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