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 ANTAGONIST CHEMBL1994 MINERALOCORTICOID RECEPTOR P08235 MINERALOCORTICOID RECEPTOR HOMO SAPIENS TRANSCRIPTION FACTOR NUCLEAR RECEPTOR NR3 NR3C NR3C2ANSM (in French)

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