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
DOLUTEGRAVIR

DOLUTEGRAVIR


ATC J05AJ03
ATC J05AR21
ATC J05AR25
ATC J05AR13
ATC J05AR27

ANTIINFECTIVES
HIV-1 ANTIVIRAL AGENT
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (HIV-1) INTEGRASE STRAND TRANSFER INHIBITOR
P-GLYCOPROTEIN SUBSTRATE

ORAL

Cmax 9.9 MICROMOLAR

VD 17.4 LITER

PPB 98.9 PERCENT

Cl 1 LITER / HOUR

HT 14 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

HIV-1 INTEGRASE

PDB 3S3O (CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS (PFV) N224H MUTANT INTASOME IN COMPLEX WITH MAGNESIUM AND DOLUTEGRAVIR (S, GSK1349572))

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

Download experimental 3D coordinates of DLU with added hydrogens

Integrase UNIPROT Q7ZJM1 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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