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
PEXIDARTINIB

PEXIDARTINIB


ATC L01EX15

ANTINEOPLASTIC
TYROSINE KINASE INHIBITOR COLONY STIMULATING ACTOR 1 RECEPTOR (CSF1R), KIT PROTO-ONCOGENE RECEPTOR TYROSINE KINASE (KIT), AND FMS-LIKE TYROSINE KINASE 3 (FLT3)
TREATMENT OF SYMPTOMATIC TENOSYNOVIAL GIANT CELL TUMOR (TGCT)

ORAL

Cmax 20.6 MICROMOLAR

Tmax 2.5 HOUR

VD 187 LITER

PPB 99 PERCENT

Cl 5.1 LITER / HOUR

HT 26.6 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

COLONY STIMULATING ACTOR 1 RECEPTOR (CSF1R)

PDB 4R7H (CRYSTAL STRUCTURE OF FMS KINASE DOMAIN WITH A SMALL MOLECULAR INHIBITOR, PLX3397)

LIGAND CODE = P31 (link to the list of PDB complexes)

Download experimental 3D coordinates of P31 with added hydrogens

Macrophage colony-stimulating factor 1 receptor INHIBITOR P07333 CSF1R_HUMANEMA

ANSM (in French)

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