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
QUINIDINE

QUINIDINENATURAL MOLECULE (link)


ATC C01BA01
ATC C01BA51
ATC C01BA71

CARDIOVASCULAR
ADRENERGIC ALPHA-1 RECEPTOR ANTAGONISTS (PMID9570190)
ANTIARRHYTHMIC AGENTS
ANTIMALARIAL SCHIZONTICIDE
P-GLYCOPROTEIN INHIBITOR
SPECIFIC INHIBITOR OF CYP2D6

INJECTION ORAL

Tmax 2 HOUR

F 70 PERCENT

VD 162.5 LITER (65 KILOGRAM)

PPB 84 PERCENT

Cl 15.6 LITER / HOUR (65 KILOGRAM)

HT 7 HOUR

SOLUBILITY SPARINGLY SOLUBLE IN WATER

ADRENERGIC ALPHA-1 RECEPTOR
P-GLYCOPROTEIN

PDB 4WNU (HUMAN CYTOCHROME P450 2D6 QUINIDINE COMPLEX)

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

Download experimental 3D coordinates of QDN with added hydrogens

CYTOCHROME P450 2D6 P10635 CYTOCHROME P450 2D6 HOMO SAPIENS ENZYME CYTOCHROME P450 CYP_2 CYP_2D CYP_2D6EMA

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