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
CRIZOTINIB

CRIZOTINIB


ATC L01XE16

ANTINEOPLASTIC AGENTS
TYROSINE KINASE INHIBITOR

ORAL

F 43 PERCENT (250 MILLIGRAM)

VD 1772 LITER (50 MILLIGRAM INTRAVENOUS)

PPB 91 PERCENT

Cl 60 LITER / HOUR (500 MILLIGRAM DAILY)

HT 42 HOUR (250 MILLIGRAM)

SOLUBILITY IN AQUEOUS MEDIA DECREASES OVER THE RANGE PH 1.6 TO PH 8.2 FROM GREATER THAN 10 MILLIGRAM / MILLILITER TO LESS THAN 0.1 MILLIGRAM / MILLILITER

TYROSINE KINASES
ALK (IC50=24 NANOMOLAR) PMID22162641
HGFR/C-MET
RON

PDB 5AAB (STRUCTURE OF C1156Y,L1198F MUTANT HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH CRIZOTINIB)

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

Download experimental 3D coordinates of VGH with added hydrogens

HEPATOCYTE GROWTH FACTOR RECEPTOR INHIBITOR CHEMBL3717 HEPATOCYTE GROWTH FACTOR RECEPTOR P08581 HEPATOCYTE GROWTH FACTOR RECEPTOR HOMO SAPIENS ENZYME KINASE PROTEIN KINASE TK METEMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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