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
AXITINIB

AXITINIB


ATC L01XE17

ANTINEOPLASTIC AGENT
PROTEIN KINASE INHIBITOR
RENAL CELL CARCINOMA

ORAL

Cmax 0.072 MICROMOLAR (5 MILLIGRAM TWICE DAILY)

F 58 PERCENT (5 MILLIGRAM)

VD 160 LITER (5 MILLIGRAM TWICE DAILY)

PPB 99 PERCENT

Cl 38 LITER / HOUR

HT 4.3 HOUR (5 MILLIGRAM TWICE DAILY)

SOLUBILITY IN AQUEOUS MEDIA OVER THE RANGE PH 1.1 TO PH 7.8 IS IN EXCESS OF 0.2 MICROGRAM / MILLILITER

RECEPTOR TYROSINE KINASES
VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTORS
VEGFR-1
VEGFR-2
VEGFR-3

PDB 4WA9 (THE CRYSTAL STRUCTURE OF HUMAN ABL1 WILD TYPE KINASE DOMAIN IN COMPLEX WITH AXITINIB)

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

Download experimental 3D coordinates of AXI with added hydrogens

VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR INHIBITOR CHEMBL2095227 VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR P17948 VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 1 HOMO SAPIENS ENZYME KINASE PROTEIN KINASE TK VEGFREMA

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