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 J05AE03
ATC J05AR23
ATC J05AP52
ATC J05AR10
ATC J05AP53
ATC J05AR26

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

HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE INHIBITOR CHEMBL243 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE Q72874 POL POLYPROTEIN HUMAN IMMUNODEFICIENCY VIRUS 1 ENZYME PROTEASE ASPARTIC AA A2AANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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