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
CETIRIZINE

CETIRIZINE


ATC R06AE07

RESPIRATORY
H1 HISTAMINE ANTAGONIST
ANTIHISTAMINE
ANTIALLERGIC
SEASONAL ALLERGIC RHINITIS

ORAL OPHTHALMIC INTRAVENOUS

Cmax 0.79 MICROMOLAR

Tmax 2.2 HOUR

VD 26 LITER (65 KILOGRAM)

PPB 91 PERCENT

Cl 2.4 LITER / HOUR (65 KILOGRAM)

HT 8 HOUR

SOLUBILITY VERY SOLUBLE IN WATER

HISTAMINE H1 RECEPTOR

PDB 5DQF (HORSE SERUM ALBUMIN (ESA) IN COMPLEX WITH CETIRIZINE)

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

Download experimental 3D coordinates of CZE with added hydrogens

HISTAMINE H1 RECEPTOR ANTAGONIST CHEMBL231 HISTAMINE H1 RECEPTOR P35367 HISTAMINE H1 RECEPTOR HOMO SAPIENS MEMBRANE RECEPTOR 7TM1 SMALLMOL MONOAMINE RECEPTOR HISTAMINE RECEPTOREMA

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