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
COBIMETINIB

COBIMETINIB


ATC L01XE38

ANTINEOPLASTIC
TREATMENT OF UNRESECTABLE OR METASTATIC MELANOMA WITH A BRAF V600E OR V600K MUTATION IN COMBINATION WITH VEMURAFENIB
MAPK KINASE INHIBITOR
MEK1 AND MEK2 INHIBITOR

ORAL

Cmax 514 NANOMOLAR

Tmax 2.4 HOUR

F 46 PERCENT

VD 806 LITER

PPB 95 PERCENT

Cl 13.8 LITER / HOUR

HT 44 HOUR

MAPK
MEK1
MEK2

PDB 4AN2 (CRYSTAL STRUCTURES OF HUMAN MEK1 WITH CARBOXAMIDE-BASED ALLOSTERIC INHIBITOR XL518 (GDC-0973), OR RELATED ANALOGS.)

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

Download experimental 3D coordinates of EUI with added hydrogens

KINASE MP2K1_HUMAN INHIBITOR Q02750ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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