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
AMPHETAMINE (is an active metabolite) (has an active metabolite)

AMPHETAMINE


ATC N06BA01

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

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 2AOI (CRYSTAL STRUCTURE ANALYSIS OF HIV-1 PROTEASE WITH A SUBSTRATE ANALOG P1-P6)

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

Download experimental 3D coordinates of FRD 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
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)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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