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
GLECAPREVIR

GLECAPREVIR


ATC J05AP57

ANTIINFECTIVES
TREATMENT OF HEPATITIS C VIRUS (HCV)
NS3/4A PROTEASE INHIBITOR

ORAL

Cmax 712.4 NANOMOLAR

Tmax 5 HOUR

PPB 97.5 PERCENT

HT 6 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

NS3/4A PROTEASE INHIBITOR

PDB 6P6T (HCV NS3/4A PROTEASE DOMAIN OF GENOTYPE 4A IN COMPLEX WITH GLECAPREVIR)

LIGAND CODE = O31 (link to the list of PDB complexes)

Download experimental 3D coordinates of O31 with added hydrogens

Unknown - more at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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