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
TEPOTINIB

TEPOTINIB


ATC L01EX21

ANTINEOPLASTIC
MET INHIBITOR
TREATMENT OF METASTATIC NON-SMALL CELL LUNG CANCER (NSCLC)
INHIBITS MELATONIN 2 RECEPTOR AND IMIDAZOLINE 1 RECEPTOR

ORAL

Cmax 2.62 MICROMOLAR

Tmax 8 HOUR

F 71.6 PERCENT

VD 1038 LITER

PPB 98 PERCENT

Cl 23.8 LITER / HOUR

HT 32 HOUR

MET KINASE

PDB 4R1V (IDENTIFICATION AND OPTIMIZATION OF PYRIDAZINONES AS POTENT AND SELECTIVE C-MET KINASE INHIBITORS)

LIGAND CODE = 3E8 (link to the list of PDB complexes)

Download experimental 3D coordinates of 3E8 with added hydrogens

Unknown - more at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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