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
DEXTROAMPHETAMINE (is an active metabolite) (has an active metabolite)

DEXTROAMPHETAMINE
AMPHETAMINE
NATURAL MOLECULE (link)


ATC N06BA02

NERVOUS SYSTEM
CNS STIMULANT
AMPHETAMINES
SYMPATHOMIMETICS
BLOCK THE REUPTAKE OF NOREPINEPHRINE AND DOPAMINE
TREATMENT OF ATTENTION DEFICIT HYPERACTIVITY DISORDER (ADHD) AND NARCOLEPSY
MONOAMINE TRANSPORTER BLOCKER

ORAL TRANSDERMAL

Cmax 185 NANOMOLAR

VD 396 LITER (65 KILOGRAM)

PPB 20 PERCENT

Cl 37 LITER / HOUR (65 KILOGRAM)

HT 7.3 HOUR

NORADRENALINE TRANSPORTER (NAT)
DOPAMINE TRANSPORTER (DAT)

PDB 4XP9 (X-RAY STRUCTURE OF DROSOPHILA DOPAMINE TRANSPORTER BOUND TO PSYCHOSTIMULANT D-AMPHETAMINE)

LIGAND CODE = 1WE (link to the list of PDB complexes)

Download experimental 3D coordinates of 1WE with added hydrogens

NOREPINEPHRINE TRANSPORTER RELEASING AGENT CHEMBL222 NOREPINEPHRINE TRANSPORTER P23975 SODIUM-DEPENDENT NORADRENALINE TRANSPORTER HOMO SAPIENS TRANSPORTER ELECTROCHEMICAL SLC SLC06ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

2 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
LISDEXAMFETAMINE (has an active metabolite)

LISDEXAMFETAMINE


ATC N06BA02
ATC N06BA12

NERVOUS SYSTEM
L-LYSINE-D-AMPHETAMINE
PSYCHOSTIMULANT
CENTRAL NERVOUS SYSTEM STIMULANT INDICATED FOR THE TREATMENT OF ATTENTION DEFICIT HYPERACTIVITY DISORDER (ADHD)
A PRODRUG OF DEXTROAMPHETAMINE
BLOCK THE REUPTAKE OF NOREPINEPHRINE AND DOPAMINE INTO THE PRESYNAPTIC NEURON AND INCREASE THE RELEASE OF THESE MONOAMINES INTO THE EXTRANEURONAL SPACE

ORAL

SOLUBILITY SOLUBLE IN WATER 792 MILLIGRAM / MILLILITER

MONOAMINE TRANSPORTER

NOREPINEPHRINE TRANSPORTER RELEASING AGENT CHEMBL222 NOREPINEPHRINE TRANSPORTER P23975 SODIUM-DEPENDENT NORADRENALINE TRANSPORTER HOMO SAPIENS TRANSPORTER ELECTROCHEMICAL SLC SLC06ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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