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
EPLERENONE

EPLERENONE


ATC C03DA04

CARDIOVASCULAR
ANTIHYPERTENSIVE
ALDOSTERONE ANTAGONIST

ORAL

Tmax 1.5 HOUR

F 69 PERCENT

VD 66.5 LITER

PPB 50 PERCENT

Cl 10 LITER / HOUR

HT 5 HOUR

SOLUBILITY VERY SLIGHTLY SOLUBLE IN WATER

MINERALOCORTICOID RECEPTOR

PDB 5MWY (THE STRUCTURE OF MR IN COMPLEX WITH EPLERENONE.)

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

Download experimental 3D coordinates of YNU with added hydrogens

Mineralocorticoid receptor UNIPROT P08235 NR3C2

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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