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 L01ED04

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

ALK tyrosine kinase receptor UNIPROT Q9UM73 ALK

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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