DrugDevCovid19

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

Manidipine

ID MW HBD HBA
4008  610.714
RB NOA Rings logP
111055.20

Function

DrugBank ID:

DB09238


Description:

Manidipine (INN) is a calcium channel blocker (dihydropyridine type) that is used clinically as an antihypertensive. It is selective for vasculature and does not produce effects on the heart at clinically relevant dosages. [DrugBank]

Targets:

Voltage-dependent L-type calcium channel (Humans); Voltage-dependent T-type calcium channel (Humans) [DrugBank]

Pharmacodynamics:

Manidipine produces vasodilation resulting in lower blood pressure 1. [DrugBank]

Structures

SMILES:

COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Manidipine

Vina score: -7.8

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

Step 1 - Target prediction for Manidipine: SwissTargetPrediction

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

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