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
METYRAPONE

METYRAPONE


ATC V04CD01

VARIOUS
ANTIMETABOLITES
INHIBITOR OF ENDOGENOUS ADRENAL CORTICOSTEROID SYNTHESIS
REDUCE CORTISOL AND CORTICOSTERONE PRODUCTION BY INHIBITING THE 11-BETA-HYDROXYLATION REACTION IN THE ADRENAL CORTEX RESULTING IN AN INCREASE IN ADRENOCORTICOTROPIC HORMONE (ACTH) PRODUCTION BY THE PITUITARY
ALSO SUPPRESS BIOSYNTHESIS OF ALDOSTERONE
CYP11B1 INHIBITOR

ORAL

Cmax 32.3 MICROMOLAR

Tmax 1 HOUR

HT 1.9 HOUR

SOLUBILITY SPARINGLY SOLUBLE IN WATER

CYTOCHROME P450 CYP11B1

PDB 1W0G (CRYSTAL STRUCTURE OF HUMAN CYTOCHROME P450 3A4)

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

Download experimental 3D coordinates of MYT with added hydrogens

ENZYME C11B1_HUMAN INHIBITOR P15538ANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
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