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
BINIMETINIB

BINIMETINIB


ATC L01XE41

ANTINEOPLASTIC
MEK1 AND MEK2 KINASE INHIBITOR
TREATMENT OF PATIENTS WITH UNRESECTABLE OR METASTATIC MELANOMA WITH A BRAF V600E OR V600K MUTATION

ORAL

Tmax 1.6 HOUR

F 50 PERCENT

VD 92 LITER

PPB 97 PERCENT

Cl 20.2 LITER / HOUR

HT 3.5 HOUR

SOLUBILITY INSOLUBLE IN WATER AT PH 4.5 AND HIGHER

MEK1 AND MEK2

PDB 7M0U (CRYSTAL STRUCTURE OF THE BRAF:MEK1 KINASES IN COMPLEX WITH AMPPNP AND BINIMETINIB)

LIGAND CODE = QO7 (link to the list of PDB complexes)

Download experimental 3D coordinates of QO7 with added hydrogens

Dual specificity mitogen-activated protein kinase kinase 1 Q02750 (MP2K1_HUMAN)ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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