DrugDevCovid19

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

Felypressin

ID MW HBD HBA
14257662  1040.21211
RB NOA Rings logP
22244-3.51

Function

DrugBank ID:

DB00093


Description:

A synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl, and glycinamide residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is a non-catecholamine vasoconstrictor used in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth. [DrugBank]

Targets:

Vasopressin V1a receptor (Humans) [DrugBank]

Pharmacodynamics:

Felypressin is a synthetic analog of lypressin or vasopressin with a greater vasoconstrictor activity than antidiuretic action. It is used primarily as a hemostatic. [DrugBank]

Structures

SMILES:

NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Felypressin

Vina score: -6.4

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

Step 1 - Target prediction for Felypressin: SwissTargetPrediction

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

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