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
DARUNAVIR

DARUNAVIR


ATC J05AE10
ATC J05AR14
ATC J05AR26
ATC J05AR22

ANTIINFECTIVES
ANTIVIRAL AGENTS
HIV PROTEASE INHIBITOR

ORAL

F 59 PERCENT

VD 417 LITER (EQN)

PPB 95 PERCENT

Cl 19.3 LITER / HOUR

HT 15 HOUR

SOLUBILITY 0.15 MILLIGRAM / MILLILITER IN WATER

HIV-1 PROTEASE

PDB 4Q1W (MUTATIONS OUTSIDE THE ACTIVE SITE OF HIV-1 PROTEASE ALTER ENZYME STRUCTURE AND DYNAMIC ENSEMBLE OF THE ACTIVE SITE TO CONFER DRUG RESISTANCE)

LIGAND CODE = 017 (link to the list of PDB complexes)

Download experimental 3D coordinates of 017 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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