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

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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