DrugDevCovid19

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

Quisinostat

ID	MW	HBD	HBA
11538455	394.5	3	4

RB	NOA	Rings	logP
8	8	4	1.33

Function

DrugBank ID:

DB12985

Description:

Quisinostat has been used in trials studying the treatment of Lymphoma, Neoplasms, Myelodysplastic Syndromes, and Advanced or Refractory Leukemia. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Quisinostat

Vina score: -10.1

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-9.7	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 Quisinostat: SwissTargetPrediction

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

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