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
ESCITALOPRAM

ESCITALOPRAM


ATC N06AB10

NERVOUS SYSTEM
ANTIDEPRESSANT
SEROTONIN REUPTAKE INHIBITOR (SSRI)

ORAL

F 80 PERCENT

VD 780 LITER (65 KILOGRAM)

PPB 56 PERCENT

Cl 36 LITER / HOUR

HT 29.5 HOUR

SOLUBILITY SPARINGLY SOLUBLE IN WATER

SEROTONIN TRANSPORTER

PDB 5I75 (X-RAY STRUCTURE OF THE TS3 HUMAN SEROTONIN TRANSPORTER COMPLEXED WITH S-CITALOPRAM AT THE CENTRAL SITE AND BR-CITALOPRAM AT THE ALLOSTERIC SITE)

LIGAND CODE = 68P (link to the list of PDB complexes)

Download experimental 3D coordinates of 68P with added hydrogens

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

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