DrugDevCovid19

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

Oleanane

ID MW HBD HBA
9548717  412.700
RB NOA Rings logP
00511.61

Function

Not available

Structures

SMILES:

CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: Oleanane

Vina score: -6.8

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

Step 1 - Target prediction for Oleanane: SwissTargetPrediction

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

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