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
NORTRIPTYLINE

NORTRIPTYLINE


ATC N06AA10

NERVOUS SYSTEM
ANTIDEPRESSANT
ADRENERGIC UPTAKE INHIBITORS
NOREPINEPHRINE-REUPTAKE INHIBITORS

ORAL

Cmax 241 NANOMOLAR (PMID19444001)

Tmax 4 HOUR

VD 1430 LITER (65 KILOGRAM)

PPB 88 PERCENT

Cl 39 LITER / HOUR (65 KILOGRAM)

HT 30 HOUR

NORADRENALINE TRANSPORTER
SEROTONIN TRANSPORTER

PDB 4M48 (X-RAY STRUCTURE OF DOPAMINE TRANSPORTER ELUCIDATES ANTIDEPRESSANT MECHANISM)

LIGAND CODE = 21B (link to the list of PDB complexes)

Download experimental 3D coordinates of 21B with added hydrogens

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

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