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
METHAMPHETAMINE (is an active metabolite) (has an active metabolite)

METHAMPHETAMINENATURAL MOLECULE (link)


ATC N06BA03

NERVOUS SYSTEM
SYMPATHOMIMETIC AMINE
PSYCHOSTIMULANTS
TREATMENT OF ATTENTION DEFICIT DISORDER WITH HYPERACTIVITY
TREATMENT OF EXOGENOUS OBESITY
LEADS TO THE FORMATION OF REACTIVE OXYGEN SPECIES IN THE BRAIN

ORAL

F 67.2 PERCENT (PMID8104133)

VD 242 LITER (65 KILOGRAM)

PPB 15 PERCENT

Cl 17.1 LITER / HOUR (65 KILOGRAM)

HT 12.2 HOUR

DOPAMINE TRANSPORTER (DAT)
SEROTONINE TRANSPORTER

PDB 4XP6 (X-RAY STRUCTURE OF DROSOPHILA DOPAMINE TRANSPORTER BOUND TO PSYCHOSTIMULANT METHAMPHETAMINE)

LIGAND CODE = B40 (link to the list of PDB complexes)

Download experimental 3D coordinates of B40 with added hydrogens

MONOAMINE TRANSPORTER INHIBITOR CHEMBL2363064 MONOAMINE TRANSPORTER P23975 SODIUM-DEPENDENT NORADRENALINE TRANSPORTER HOMO SAPIENS TRANSPORTER ELECTROCHEMICAL SLC SLC06ANSM (in French)

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