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
VARENICLINE

VARENICLINE


ATC N07BA03

NERVOUS SYSTEM
NICOTINIC AGONISTS
USE AS AN AID TO SMOKING CESSATION TREATMENT

ORAL NASAL

Tmax 3.5 HOUR

F 90 PERCENT

VD 415 LITER

PPB 20 PERCENT

HT 24 HOUR

SOLUBILITY HIGHLY SOLUBLE IN WATER

NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-4 BETA-2
5-HT3 RECEPTOR (KI=350 NANOMOLAR)

PDB 5AIN (VARENICLINE INTERACTIONS AT THE 5HT3 RECEPTOR LIGAND BINDING SITE ARE REVEALED BY 5HTBP)

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

Download experimental 3D coordinates of QMR with added hydrogens

NEURONAL ACETYLCHOLINE RECEPTOR ALPHA4/BETA2 AGONIST CHEMBL1907589 NEURONAL ACETYLCHOLINE RECEPTOR ALPHA4/BETA2 P17787 NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT BETA-2 HOMO SAPIENS ION CHANNEL LGIC ACH CHRN BETAEMA

ANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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