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
VOXILAPREVIR

VOXILAPREVIR


ATC J05AP56

ANTIINFECTIVES
TREATMENT OF HEPATITIS C VIRUS (HCV)
NS3/4A PROTEASE INHIBITOR (KI=38-66 PICOMOLAR)

ORAL

Cmax 221 NANOMOLAR

Tmax 4 HOUR

PPB 99 PERCENT

HT 33 HOUR

SOLUBILITY IS PRACTICALLY INSOLUBLE (LESS THAN 0.1 MG/ML) BELOW PH 6.8

NS3/4A PROTEASE

PDB 6NZT (CRYSTAL STRUCTURE OF HCV NS3, 4A PROTEASE IN COMPLEX WITH VOXILAPREVIR)

LIGAND CODE = L9P (link to the list of PDB complexes)

Download experimental 3D coordinates of L9P with added hydrogens

Genome polyprotein UNIPROT P26663 -- Genome polyprotein UNIPROT Q81495

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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