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
PIMOZIDE

PIMOZIDE


ATC N05AG02

NERVOUS SYSTEM
ANTIPSYCHOTIC
ANTI-DYSKINESIA AGENTS
DOPAMINE ANTAGONISTS

ORAL

Tmax 7 HOUR

F 50 PERCENT

VD 1833 LITER (65 KILOGRAM)

Cl 16 LITER / HOUR (65 KILOGRAM)

HT 55 HOUR

SOLUBILITY IN WATER LESS THAN 0.01 MILLIGRAM / MILLILITER

D(2) DOPAMINE RECEPTOR

PDB 8GU1 (CRYSTAL STRUCTURE OF PUTATIVE AMINO ACID BINDING PERIPLASMIC ABC TRANSPORTER PROTEIN FROM CANDIDATUS LIBERIBACTER ASIATICUS IN COMPLEX WITH PIMOZIDE)

LIGAND CODE = 1II (link to the list of PDB complexes)

Download experimental 3D coordinates of 1II with added hydrogens

D(2) dopamine receptor UNIPROT P14416 DRD2

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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