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
QUININE

QUININENATURAL MOLECULE (link)


ATC P01BC01
ATC M09AA72

ANTIPARASITIC
ALKALOID
ANTIMALARIAL

ORAL

Cmax 9.8 MICROMOLAR

Tmax 2.8 HOUR

F 82 PERCENT

VD 312 LITER (65 KILOGRAM)

PPB 80 PERCENT

Cl 11 LITER / HOUR (65 KILOGRAM)

HT 11 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

HEMOZOIN

PDB 4WNV (HUMAN CYTOCHROME P450 2D6 QUININE COMPLEX)

LIGAND CODE = QI9 (link to the list of PDB complexes)

Download experimental 3D coordinates of QI9 with added hydrogens

FERRIPROTOPORPHYRIN IX INHIBITOR CHEMBL613897 FERRIPROTOPORPHYRIN IX PLASMODIUM FALCIPARUMEMA

ANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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