DrugDevCovid19

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

Burixafor

ID	MW	HBD	HBA
44479007	566.7	6	5

RB	NOA	Rings	logP
16	11	4	-0.09

Function

DrugBank ID:

DB11970

Description:

Burixafor has been used in trials studying the treatment of Multiple Myeloma, Hodgkin's Disease, and Non-hodgkin's Lymphoma. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Burixafor

Vina score: -9.5

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-9.8	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_2	-9.1	42%	P12821	Ligand Receptor

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

Step 1 - Target prediction for Burixafor: SwissTargetPrediction

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

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