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
LEVOCETIRIZINE

LEVOCETIRIZINE
CETIRIZINE


ATC R06AE07
ATC R06AE09

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 = LCR (link to the list of PDB complexes)

Download experimental 3D coordinates of LCR with added hydrogens

MULTIDRUG RESISTANCE PROTEIN 1 P08183 MULTIDRUG RESISTANCE PROTEIN 1 HOMO SAPIENS TRANSPORTER NTPASE ATP BINDING CASSETTE MDRANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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