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
SAQUINAVIR DISCONTINUED

SAQUINAVIR


ATC J05AE01

ANTIINFECTIVES
ANTIVIRAL
HIV PROTEASE INHIBITORS

ORAL

F 4 PERCENT

VD 700 LITER (12 MILLIGRAM)

PPB 98 PERCENT

Cl 74.1 LITER / HOUR (65 KILOGRAM)

HT 7 HOUR

SOLUBILITY 2.22 MILLIGRAM PER MILLILITER

HIV-1 PROTEASE (IC50= 37 NANOMOLAR)

PDB 3D1Y (CRYSTAL STRUCTURE OF HIV-1 MUTANT I54V AND INHIBITOR SAQUINA)

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

Download experimental 3D coordinates of ROC 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
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