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
BICALUTAMIDE

BICALUTAMIDE


ATC L02BB03
ATC L02AE51

ANTINEOPLASTIC
ANDROGEN RECEPTOR ANTAGONISTS
R ENANTIOMER IS ACTIVE
TREATMENT OF METASTATIC CARCINOMA OF THE PROSTATE
REMOVE SOURCE OF ANDROGENS

ORAL

Cmax 1.78 MICROMOLAR

VD 64 LITER (EQN)

PPB 96 PERCENT

Cl 0.32 LITER / HOUR

HT 139 HOUR

SOLUBILITY PRATICALLY INSOLUBLE IN WATER AT 37 DEGREE CELCIUS 5 MICROGRAM / MILLILITER

ANDROGEN RECEPTOR

PDB 4OKT (CRYSTAL STRUCTURE OF W741L-AR-LBD BOUND WITH CO-REGULATOR PEPTIDE)

LIGAND CODE = 198 (link to the list of PDB complexes)

Download experimental 3D coordinates of 198 with added hydrogens

Androgen receptor UNIPROT P10275 AR

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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