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
SPIRONOLACTONE

SPIRONOLACTONE


ATC C03DA01

CARDIOVASCULAR
ALDOSTERONE ANTAGONISTS
DIURETICS

ORAL

Cmax 193.2 NANOMOLAR

Tmax 2.6 HOUR

PPB 90 PERCENT

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

MINERALOCORTICOID RECEPTOR

PDB 3VHU (MINERALOCORTICOID RECEPTOR LIGAND-BINDING DOMAIN WITH SPIRONOLACTONE)

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

Download experimental 3D coordinates of SNL 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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