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
EXEMESTANE

EXEMESTANE


ATC L02BG06

ANTINEOPLASTIC
STEROIDAL AROMATASE INHIBITOR (PRINCIPAL ENZYME THAT CONVERTS ANDROGENS TO ESTROGENS)
THE TREATMENT OF ADVANCED BREAST CANCER IN POSTMENOPAUSAL WOMEN

ORAL

Tmax 2.9 HOUR

VD 20000 LITER

PPB 90 PERCENT

Cl 500 LITER / HOUR

HT 24 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

CYTOCHROME P450 19A1 (AROMATASE)

PDB 3S7S (CRYSTAL STRUCTURE OF HUMAN PLACENTAL AROMATASE COMPLEXED WITH BREAST CANCER DRUG EXEMESTANE)

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

Download experimental 3D coordinates of EXM with added hydrogens

Aromatase UNIPROT P11511 CYP19A1

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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