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
ALECTINIB

ALECTINIB


ATC L01XE36

ANTINEOPLASTIC
TREATMENT OF ANAPLASTIC LYMPHOMA KINASE (ALK)-POSITIVE, METASTATIC NON-SMALL CELL LUNG CANCER
TYROSINE KINASE INHIBITOR (ALK AND RET)

ORAL

Cmax 1.38 MICROMOLAR

Tmax 4 HOUR

F 37 PERCENT

VD 4016 LITER

PPB 99 PERCENT

Cl 81.9 LITER / HOUR

HT 33 HOUR

ALK KINASE
RET KINASE

PDB 3AOX (X-RAY CRYSTAL STRUCTURE OF HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH CH5424802)

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

Download experimental 3D coordinates of EMH with added hydrogens

KINASE RET_HUMAN INHIBITOR P07949 ALK_HUMAN INHIBITOR Q9UM73ANSM (in French)

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SIDER side effects

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BindingDB
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