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
ESTETROL

ESTETROL


ATC G03AA18

GENITO
ORAL CONTRACEPTIVE
SYNTHETIC ESTROGEN

ORAL

Cmax 58.8 NANOMOLAR

Tmax 0.5 HOUR

PPB 48 PERCENT

HT 27 HOUR

SOLUBILITY POORLY SOLUBLE IN WATER

ESTROGEN RECEPTOR

PDB 3L03 (CRYSTAL STRUCTURE OF HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH A GLUCOCORTICOID RECEPTOR INTERACTING PROTEIN 1 NR BOX II PEPTIDE AND ESTETROL)

LIGAND CODE = 4OH (link to the list of PDB complexes)

Download experimental 3D coordinates of 4OH with added hydrogens

Unknown - more at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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