DrugDevCovid19

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

Isothymol

ID	MW	HBD	HBA
10364	150.2	1	1

RB	NOA	Rings	logP
2	1	1	3.49

Function

Not available

Structures

SMILES:

Cc1ccc(C(C)C)cc1O

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Isothymol

Vina score: -6

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_2	-6.0	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_1	-5.7	42%	P12821	Ligand Receptor

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

Step 1 - Target prediction for Isothymol: SwissTargetPrediction

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

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