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
IPRATROPIUM

IPRATROPIUM


ATC R03AL01
ATC R01AX03
ATC R03BB01
ATC R03AL02

RESPIRATORY
BRONCHODILATOR
ANTICHOLINERGIC (PARASYMPATHOLYTIC)
CHOLINERGIC ANTAGONISTS

INHALATION NASAL

Cmax NOT DETECTABLE

F 3 PERCENT

VD 0.43 LITER (EQN)

PPB 9 PERCENT

Cl 0.15 LITER / HOUR

HT 2 HOUR

SOLUBILITY FREELY SOLUBLE IN WATER

MUSCARINIC RECEPTOR

PDB 2X8M (CRYSTAL STRUCTURE OF CBPF IN COMPLEX WITH IPRATROPIUM BY SOAKING)

LIGAND CODE = X8M (link to the list of PDB complexes)

Download experimental 3D coordinates of X8M with added hydrogens

Muscarinic acetylcholine receptor M3 UNIPROT P20309 CHRM3

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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