DrugDevCovid19

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

Tomivosertib

ID	MW	HBD	HBA
118598754	340.4	3	4

RB	NOA	Rings	logP
2	8	4	1.31

Function

DrugBank ID:

DB15219

Description:

Tomivosertib is under investigation in clinical trial NCT03318562 (A PD Study of Oral eFT508 in Subjects With Advanced TNBC and HCC). [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Tomivosertib

Vina score: -7.8

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

Step 1 - Target prediction for Tomivosertib: SwissTargetPrediction

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

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