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
ERLOTINIB

ERLOTINIB


ATC L01XE03

ANTINEOPLASTIC
SIGNAL TRANSDUCTION INHIBITOR
GROWTH HORMONE RECEPTOR INHIBITOR
ANTICANCER
PROTEIN KINASE INHIBITORS
TREATMENT OF NON-SMALL CELL LUNG CANCER

ORAL

F 100 PERCENT

VD 232 LITER

PPB 93 PERCENT

Cl 4.4 LITER / HOUR (EQN)

HT 36.2 HOUR

SOLUBILITY VERY SLIGHTLY SOLUBLE IN WATER

EPIDERMAL GROWTH FACTOR RECEPTOR (EGFR)

PDB 4HJO (CRYSTAL STRUCTURE OF THE INACTIVE EGFR TYROSINE KINASE DOMAIN WITH ERLOTINIB)

LIGAND CODE = AQ4 (link to the list of PDB complexes)

Download experimental 3D coordinates of AQ4 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 EGFREMA

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ChEMBL
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