Cheminformatic Tools and Databases for Pharmacology

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1 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
MEXILETINE

MEXILETINE


ATC C01BB02

CARDIOVASCULAR
LOCAL ANESTHETIC
ANTIARRYTHMIC
SODIUM CHANNEL BLOCKER

ORAL

F 90 PERCENT

VD 360 LITER

PPB 55 PERCENT

Cl 30 LITER / HOUR

HT 11 HOUR

SOLUBILITY FREELY SOLUBLE IN WATER

SODIUM CHANNEL

PDB 2VIN (FRAGMENT-BASED DISCOVERY OF MEXILETINE DERIVATIVES AS ORALLY BIOAVAILABLE INHIBITORS OF UROKINASE-TYPE PLASMINOGEN ACTIVATOR)

LIGAND CODE = 505 (link to the list of PDB complexes)

Download experimental 3D coordinates of 505 with added hydrogens

SODIUM CHANNEL ALPHA SUBUNIT BLOCKER CHEMBL2331043 SODIUM CHANNEL ALPHA SUBUNIT P35498 SODIUM CHANNEL PROTEIN TYPE 1 SUBUNIT ALPHA HOMO SAPIENS ION CHANNEL VGC VG NAEMA

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