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
INDINAVIR DISCONTINUED

INDINAVIR


ATC J05AE02

ANTIINFECTIVES
HIV PROTEASE INHIBITOR
ANTIVIRAL

ORAL

Cmax 12 NANOMOLAR (800 MILLIGRAM EVERY 8 HOURS)

VD 53.3 LITER (65 KILOGRAM)

PPB 60 PERCENT

Cl 70.2 LITER / HOUR (65 KILOGRAM)

HT 1.8 HOUR

SOLUBILITY GOOD IN WATER

HIV-1 PROTEASE

PDB 1SGU (COMPARING THE ACCUMULATION OF ACTIVE SITE AND NON-ACTIVE SITE MUTATIONS IN THE HIV-1 PROTEASE)

LIGAND CODE = MK1 (link to the list of PDB complexes)

Download experimental 3D coordinates of MK1 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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