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
NINTEDANIB

NINTEDANIB


ATC L01XE31

IMMUNOSUPPRESSANT
TREATMENT OF IDIOPATHIC PULMONARY FIBROSIS (IPF)
MULTIPLE RECEPTOR TYROSINE KINASES (RTKS) AND NON-RECEPTOR TYROSINE KINASES (NRTKS) INHIBITOR
PDGFR ALPHA AND BETA
FGFR 1-3
VEGFR 1-3
FMS-LIKE TYROSINE KINASE-3 (FLT3)
LCK
LYN
SRC KINASE

ORAL

Tmax 3 HOUR

F 4.7 PERCENT

VD 1050 LITER

PPB 97.8 PERCENT

Cl 83.4 LITER / HOUR

HT 9.5 HOUR

VEGFR
PDGFR
FGFR

PDB 5MAF (CRYSTAL STRUCTURE OF MELK IN COMPLEX WITH AN INHIBITOR)

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

Download experimental 3D coordinates of XIN with added hydrogens

PLATELET-DERIVED GROWTH FACTOR RECEPTOR INHIBITOR CHEMBL2095189 PLATELET-DERIVED GROWTH FACTOR RECEPTOR P09619 PLATELET-DERIVED GROWTH FACTOR RECEPTOR BETA HOMO SAPIENS ENZYME KINASE PROTEIN KINASE TK PDGFRANSM (in French)

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