DrugDevCovid19

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

Dovitinib

ID MW HBD HBA
135398510  392.432
RB NOA Rings logP
2751.64

Function

DrugBank ID:

DB05928


Description:

Dovitinib is an orally active small molecule that exhibits potent inhibitory activity against multiple RTKs involved in tumor growth and angiogenesis. Preclinical data show that dovitinib works to inhibit multiple kinases associated with different cancers, including acute myeloid leukemia (AML) and multiple myeloma. Chiron currently has three ongoing Phase I clinical trials for dovitinib. [DrugBank]

Targets:

Nuclear receptor subfamily 1 group I member 2 (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: ACE2

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

Ligand: Dovitinib

Vina score: -7

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

Step 1 - Target prediction for Dovitinib: SwissTargetPrediction

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

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