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
PAROXETINE

PAROXETINE


ATC N06AB05

NERVOUS SYSTEM
ANTIDEPRESSANTS
SELECTIVE SEROTONIN REUPTAKE INHIBITORS (SSRIS)

ORAL

Cmax 187 NANOMOLAR

Tmax 5.2 HOUR

VD 1170 LITER (65 KILOGRAM)

PPB 94 PERCENT

Cl 70.2 LITER / HOUR (65 KILOGRAM)

HT 21 HOUR

SOLUBILITY OF 5.4 MILLIGRAM / MILLILITER IN WATER

SEROTONIN TRANSPORTER

PDB 6F6I (CRYSTAL STRUCTURE OF EBOLAVIRUS GLYCOPROTEIN IN COMPLEX WITH PAROXETINE)

LIGAND CODE = 8PR (link to the list of PDB complexes)

Download experimental 3D coordinates of 8PR with added hydrogens

SEROTONIN TRANSPORTER INHIBITOR CHEMBL228 SEROTONIN TRANSPORTER P31645 SODIUM-DEPENDENT SEROTONIN TRANSPORTER HOMO SAPIENS TRANSPORTER ELECTROCHEMICAL SLC SLC06ANSM (in French)

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Chemical Probes Portal

ChEMBL
BindingDB
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