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
DULOXETINE

DULOXETINE


ATC N06AX21

NERVOUS SYSTEM
TREATMENT OF CHRONIC MUSCULOSKELETAL PAIN
TREATMENT OF GENERALIZED ANXIETY DISORDER
SELECTIVE SEROTONIN AND NOREPINEPHRINE REUPTAKE INHIBITOR (SSNRI)

ORAL

Tmax 6 HOUR

VD 1640 LITER

PPB 90 PERCENT

Cl 94.7 LITER / HOUR (EQN)

HT 12 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

SEROTONIN TRANSPORTER
NOREPINEPHRINE TRANSPORTER

PDB 4MMD (CRYSTAL STRUCTURE OF LEUBAT (DELTA6 MUTANT) IN COMPLEX WITH (S)-DULOXETINE)

LIGAND CODE = 29E (link to the list of PDB complexes)

Download experimental 3D coordinates of 29E 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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