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
CHENODIOL

CHENODIOL


ATC A05AA01

STEROL
ANTICHOLELITHOGENIC
CHOLAGOGUE
CHOLERETIC LAXATIVE
ANTILIPEMIC AGENT
BILE ACID USED TO DISSOLVE CERTAIN TYPES OF GALLSTONES (NON-CALCIFIED)

ORAL

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

HYDROXYSTEROID DEHYDROGENASE/BILE ACID BINDING PROTEIN

PDB 2JN3 (NMR STRUCTURE OF CL-BABP COMPLEXED TO CHENODEOXYCHOLIC ACID)

LIGAND CODE = JN3 (link to the list of PDB complexes)

Download experimental 3D coordinates of JN3 with added hydrogens

Bile acid receptor UNIPROT Q96RI1 NR1H4

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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