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
VONOPRAZAN

VONOPRAZAN


ATC A02BC08
ATC A02BD14
ATC A02BD15

METABOLISM
POTASSIUM-COMPETITIVE ACID BLOCKER (PCAB)
SUPPRESSES BASAL AND STIMULATED GASTRIC ACID SECRETION
ACID (PROTON) PUMP

ORAL

Cmax 73 NANOMOLAR

Tmax 2.5 HOUR

VD 1001 LITER

PPB 86.5 PERCENT

Cl 97.3 LITER / HOUR

HT 7.1 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

POTASSIUM-TRANSPORTING ATPASE

PDB 5YLU (CRYSTAL STRUCTURE OF THE GASTRIC PROTON PUMP COMPLEXED WITH VONOPRAZAN)

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

Download experimental 3D coordinates of HKT with added hydrogens

Potassium-transporting ATPase P20648ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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