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
ISOTRETINOIN

ISOTRETINOIN


ATC D10AD04
ATC D10BA01
ATC D10AD54

DERMATOLOGICALS
KERATOLYTIC
ANTI-ACNE AGENTS

ORAL

Cmax 2.87 MICROMOLAR

Tmax 5.3 HOUR

PPB 99.9 PERCENT

HT 21 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

RETINOIC ACID RECEPTOR ALPHA

PDB 1GX9 (BOVINE BETA-LACTOGLOBULIN COMPLEXED WITH RETINOIC ACID, TRIGONAL LATTICE Z)

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

Download experimental 3D coordinates of REA with added hydrogens

RETINOIC ACID RECEPTOR AGONIST CHEMBL2363069 RETINOIC ACID RECEPTOR P10276 RETINOIC ACID RECEPTOR ALPHA HOMO SAPIENS TRANSCRIPTION FACTOR NUCLEAR RECEPTOR NR1 NR1B NR1B1EMA

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