DrugDevCovid19

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

Anabsinthin

ID	MW	HBD	HBA
44558930	496.6	1	3

RB	NOA	Rings	logP
1	6	8	2.65

Function

Not available

Structures

SMILES:

CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O)[C@@H]2[C@H]2[C@H]3C[C@]4(C)O[C@@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6[C@]4([C@@H]12)[C@@H]35

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Anabsinthin

Vina score: -12.3

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-10.8	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_2	-9.5	42%	P12821	Ligand Receptor

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

Step 1 - Target prediction for Anabsinthin: SwissTargetPrediction

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

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