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
ITRACONAZOLE

ITRACONAZOLE


ATC J02AC02

ANTIINFECTIVES
ANTIFUNGAL
ANTIPROTOZOALS
CYTOCHROME P450-DEPENDENT SYNTHESIS OF ERGOSTEROL

ORAL INJECTION

Cmax 3.2 MICROMOLAR

Tmax 4.6 HOUR

F 55 PERCENT

VD 796 LITER

PPB 99.8 PERCENT

Cl 22.8 LITER / HOUR

HT 64 HOUR

SOLUBILITY INSOLUBLE IN WATER

CYTOCHROME P450

PDB 5EQB (CRYSTAL STRUCTURE OF LANOSTEROL 14-ALPHA DEMETHYLASE WITH INTACT TRANSMEMBRANE DOMAIN BOUND TO ITRACONAZOLE)

LIGAND CODE = 1YN (link to the list of PDB complexes)

Download experimental 3D coordinates of 1YN with added hydrogens

Lanosterol 14-alpha demethylase UNIPROT P10613 ERG11

more at DrugCentral

EMA

ANSM (in French)

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Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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