DrugDevCovid19

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

Bemcentinib

ID	MW	HBD	HBA
46215462	506.6	2	4

RB	NOA	Rings	logP
4	8	7	5.55

Function

DrugBank ID:

DB12411

Description:

Bemcentinib has been investigated for the treatment of Non-Small Cell Lung Cancer. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2

2D structures:

3D structures:

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: Bemcentinib

Vina score: -8.5

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

Step 1 - Target prediction for Bemcentinib: SwissTargetPrediction

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

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