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
FLUOXETINE (has an active metabolite)

FLUOXETINE


ATC N06AB03
ATC N06CA03

NERVOUS SYSTEM
ANTIDEPRESSANT
SELECTIVE SEROTONIN REUPTAKE INHIBITORS (SSRIS)
INHIBITION OF CNS NEURONAL UPTAKE OF SEROTONIN

ORAL

Cmax 178 NANOMOLAR

Tmax 7 HOUR

VD 1950 LITER (65 KILOGRAM)

PPB 94.5 PERCENT

HT 120 HOUR

SOLUBILITY 14 MILLIGRAM / MILLILITER

SODIUM-DEPENDENT SEROTONIN TRANSPORTER
POTASSIUM CHANNEL TREKS

PDB 3GWW (LEUCINE TRANSPORTER LEUT IN COMPLEX WITH S-FLUOXETINE)

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

Download experimental 3D coordinates of SFX with added hydrogens

SEROTONIN TRANSPORTER INHIBITOR CHEMBL228 SEROTONIN TRANSPORTER P31645 SODIUM-DEPENDENT SEROTONIN TRANSPORTER HOMO SAPIENS TRANSPORTER ELECTROCHEMICAL SLC SLC06EMA

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