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
LENACAPAVIR

LENACAPAVIR


ATC J05AX31

ANTIINFECTIVES
HIV-1 ANTIRETROVIRAL AGENT
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (HIV-1) CAPSID INHIBITOR

SUBCUTANEOUS ORAL

Cmax 100.3 NANOMOLAR

Tmax 5 HOUR

F 8 PERCENT

VD 19240 LITER

PPB 98.5 PERCENT

Cl 55 LITER / HOUR

HT 264 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

GAG POLYPROTEIN

PDB 7RHN (CO-CRYSTAL STRUCTURE OF Q67H MUTANT OF DISULFIDE STABILIZED HIV-1 CA HEXAMER AND LENACAPAVIR)

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

Download experimental 3D coordinates of QNG with added hydrogens

Gag polyprotein UNIPROT P12493

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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