DrugDevCovid19

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

Pralatrexate

ID MW HBD HBA
148121  477.559
RB NOA Rings logP
14123-0.88

Function

DrugBank ID:

DB06813


Description:

Pralatrexate is an antimetabolite for the treatment of relapsed or refractory peripheral T-cell lymphoma. It is more efficiently retained in cancer cells than methotrexate. FDA approved on September 24, 2009. [DrugBank]

Targets:

Dihydrofolate reductase (Humans); Thymidylate synthase (Humans) [DrugBank]

Pharmacodynamics:

Pralatrexate is a 10-deazaaminopterin analogue of methotrexate. Compared to methotrexate, pralatrexate binds to RTC-1 with 10-times the affinity and is a more potent substrate for FPGS. As a result, pralatrexate is better internalized and retained in cancer cells and is more cytotoxic. [DrugBank]

Structures

SMILES:

C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: Pralatrexate

Vina score: -6.8

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

Step 1 - Target prediction for Pralatrexate: SwissTargetPrediction

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

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