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
ARTESUNATE (has an active metabolite)

ARTESUNATE


ATC P01BE03
ATC P01BF02
ATC P01BF06
ATC P01BF04
ATC P01BF03

ANTIINFECTIVES
ANTIMALARIAL
TREATMENT OF SEVERE MALARIA
SEMI-SYNTHETIC ARTEMISININ DERIVATIVE
RAPIDLY CONVERTED TO DHA BY BLOOD ESTERASES
ANTIPARASITIC

INTRAVENOUS

Cmax 8.6 MICROMOLAR

VD 68.5 LITER

PPB 93 PERCENT

Cl 180 LITER / HOUR

HT 0.3 HOUR

PDB 6FGC (CRYSTAL STRUCTURE OF GEPHYRIN E DOMAIN IN COMPLEX WITH ARTESUNATE)

LIGAND CODE = D95 (link to the list of PDB complexes)

Download experimental 3D coordinates of D95 with added hydrogens

Unknown - more at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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