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
PRASTERONE (has an active metabolite)

PRASTERONE


ATC A14AA07
ATC G03XX01
ATC G03EA03

HORMONES
TREATMENT OF MODERATE TO SEVERE DYSPAREUNIA, A SYMPTOM OF VULVAR AND VAGINAL ATROPHY, DUE TO MENOPAUSE
STEROID
IS CONVERTED INTO ACTIVE ANDROGENS AND/OR ESTROGENS

VAGINAL

Cmax 15 NANOMOLAR

SOLUBILITY INSOLUBLE IN WATER

HYDROXYSTEROID DEHYDROGENASES
5ALPHA-REDUCTASES
AROMATASES

PDB 1Q22 (CRYSTAL STRUCTURE OF HUMAN CHOLESTEROL SULFOTRANSFERASE (SULT2B1B) IN THE PRESENCE OF DHEA AND PAP)

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

Download experimental 3D coordinates of AND with added hydrogens

Unknown

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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