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
ATAZANAVIR

ATAZANAVIR


ATC J05AE08
ATC J05AR15
ATC J05AR23

ANTIINFECTIVES
HIV PROTEASE INHIBITOR

ORAL

Cmax 8.7 MICROMOLAR

Tmax 2.5 HOUR

PPB 86 PERCENT

HT 7.9 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER 4 TO 5 MILLIGRAM / MILLILITER WITH THE PH=1.9 AT 24 DEGREE CELSIUS

HIV-1 PROTEASE

PDB 3EKW (CRYSTAL STRUCTURE OF THE INHIBITOR ATAZANAVIR (ATV) IN COMPLEX WITH A MULTI-DRUG RESISTANCE HIV-1 PROTEASE VARIANT (L10I, G48V, I54V, V64I, V82A) REFER: FLAP+ IN CITATION)

LIGAND CODE = DR7 (link to the list of PDB complexes)

Download experimental 3D coordinates of DR7 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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