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
GEFITINIB

GEFITINIB


ATC L01XE02

ANTINEOPLASTIC
PROTEIN KINASE EGFR INHIBITORS

ORAL

Tmax 5 HOUR

F 60 PERCENT

VD 1400 LITER

PPB 90 PERCENT

Cl 35.7 LITER / HOUR

HT 48 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER ABOVE PH 7

EPIDERMAL GROWTH FACTOR RECEPTOR (EGFR)

PDB 5Y7Z (COMPLEX STRUCTURE OF CYCLIN G-ASSOCIATED KINASE WITH GEFITINIB)

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

Download experimental 3D coordinates of IRE with added hydrogens

EPIDERMAL GROWTH FACTOR RECEPTOR ERBB1 INHIBITOR CHEMBL203 EPIDERMAL GROWTH FACTOR RECEPTOR ERBB1 P00533 EPIDERMAL GROWTH FACTOR RECEPTOR HOMO SAPIENS ENZYME KINASE PROTEIN KINASE TK EGFRANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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