DrugDevCovid19

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

PF-04457845

ID	MW	HBD	HBA
24771824	455.4	1	4

RB	NOA	Rings	logP
6	7	4	3.30

Function

DrugBank ID:

DB12012

Description:

PF-04457845 is under investigation in Fear Conditioning. PF-04457845 has been investigated for the treatment of Tourette Syndrome and Cannabis Dependence. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1

2D structures:

3D structures:

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: PF-04457845

Vina score: -8

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

Step 1 - Target prediction for PF-04457845: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of PF-04457845 in the SMILES input box.

Step 2 - Blind docking for PF-04457845: 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 PF-04457845 to perform blind docking.