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
ACETYLCYSTEINE

ACETYLCYSTEINE


ATC R05CB01
ATC S01XA08
ATC V03AB23

RESPIRATORY SYSTEM
MUCOLYTIC
ANTIVIRAL AGENTS
EXPECTORANTS
TREATMENT OF ACETAMINOPHEN OVERDOSE
MAINTAINING OR RESTORING THE GLUTATHIONE LEVELS

INHALATION ORAL INTRAVENOUS

VD 30.5 LITER (65 KILOGRAM)

PPB 83 PERCENT

Cl 7.15 LITER / HOUR (65 KILOGRAM)

HT 5.6 HOUR

PDB 2J2P (L-FICOLIN COMPLEXED TO N-ACETYL-CYSTEIN (150MM))

LIGAND CODE = SC2 (link to the list of PDB complexes)

Download experimental 3D coordinates of SC2 with added hydrogens

Superoxide dismutase [Mn], mitochondrial P04179ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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