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
BRIGATINIB

BRIGATINIB


ATC L01XE43

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

ORAL

Cmax 2.4 MICROMOLAR

Tmax 2.5 HOUR

VD 153 LITER

PPB 66 PERCENT

Cl 12.7 LITER / HOUR

HT 25 HOUR

ALK KINASE
ROS1
IGF-1R
FLT-3
EGFR

PDB 5J7H (CRYSTAL STRUCTURE OF ANAPLASTIC LYMPHOMA KINASE (ALK) BOUND BY BRIGATINIB)

LIGAND CODE = 6GY (link to the list of PDB complexes)

Download experimental 3D coordinates of 6GY with added hydrogens

KINASE ALK_HUMAN INHIBITOR Q9UM73ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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