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

HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE INHIBITOR CHEMBL243 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE Q72874 POL POLYPROTEIN HUMAN IMMUNODEFICIENCY VIRUS 1 ENZYME PROTEASE ASPARTIC AA A2AANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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