DrugDevCovid19

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

Ivermectin

ID	MW	HBD	HBA
6321424	875.1	3	4

RB	NOA	Rings	logP
11	14	7	6.34

Function

Not available

Structures

SMILES:

CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2

2D structures:

3D structures:

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Ivermectin

Vina score: -8.7

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

Step 1 - Target prediction for Ivermectin: SwissTargetPrediction

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

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