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
NICOTINE

NICOTINENATURAL MOLECULE (link)


ATC N07BA01

NERVOUS SYSTEM
CNS STIMULANT
ANTI-CRAVING AGENTS
AUTONOMIC DRUGS
GANGLIONIC STIMULANTS
NICOTINIC CHOLINERGIC RECEPTOR AGONISTS

BUCCAL TRANSDERMAL NASAL ORAL

Cmax 55 NANOMOLAR

F 53 PERCENT (INHALATED)

VD 162 LITER (65 KILOGRAM)

PPB 5 PERCENT

Cl 72 LITER / HOUR

HT 1.5 HOUR

SOLUBILITY SOLUBLE

ACETYLCHOLINE RECEPTOR

PDB 5KXI (X-RAY STRUCTURE OF THE HUMAN ALPHA4BETA2 NICOTINIC RECEPTOR)

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

Download experimental 3D coordinates of NCT 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 BETAANSM (in French)

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BindingDB
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