DrugDevCovid19

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

Lifirafenib

ID MW HBD HBA
89670174  478.423
RB NOA Rings logP
3773.73

Function

DrugBank ID:

DB14773


Description:

Lifirafenib is under investigation in clinical trial NCT03641586 (The Study of BGB-283 in Chinese Subjects With Local Advanced or Metastatic Malignant Solid Tumor). [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: Lifirafenib

Vina score: -8.4

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

Step 1 - Target prediction for Lifirafenib: SwissTargetPrediction

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

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