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
BACLOFEN

BACLOFEN


ATC M03BX01

MUSCULO-SKELETAL SYSTEM
MUSCLE RELAXANT
GABA AGONISTS

ORAL INTRATHECAL

VD 59 LITER

PPB 30 PERCENT

Cl 10 LITER / HOUR

HT 5 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

GAMMA-AMINOBUTYRIC ACID TYPE B RECEPTOR

PDB 4MS4 (CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF HUMAN GABA(B) RECEPTOR BOUND TO THE AGONIST BACLOFEN)

LIGAND CODE = 2C0 (link to the list of PDB complexes)

Download experimental 3D coordinates of 2C0 with added hydrogens

GABA-B RECEPTOR AGONIST CHEMBL2111463 GABA-B RECEPTOR O75899 GAMMA-AMINOBUTYRIC ACID TYPE B RECEPTOR SUBUNIT 2 HOMO SAPIENS MEMBRANE RECEPTOR 7TM3 SMALLMOL NEUROTRANSMITTER GABA-B RECEPTORANSM (in French)

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