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
RITONAVIR

RITONAVIR


ATC J05AR23
ATC J05AR26
ATC J05AP52
ATC J05AR10
ATC J05AE30
ATC J05AP53
ATC J05AE03

ANTIINFECTIVES
ANTIVIRAL
ANTI-HIV
HIV PROTEASE INHIBITORS

ORAL

Cmax 15.5 MICROMOLAR

Tmax 3 HOUR

VD 26.6 LITER (65 KILOGRAM)

PPB 98.5 PERCENT

Cl 8.8 LITER / HOUR

HT 4 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

HIV PROTEASE

PDB 1N49 (VIABILITY OF A DRUG-RESISTANT HIV-1 PROTEASE VARIANT: STRUCTURAL INSIGHTS FOR BETTER ANTI-VIRAL THERAPY)

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

Download experimental 3D coordinates of RIT with added hydrogens

Pol polyprotein UNIPROT Q72874 pol

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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