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
LOPINAVIR

LOPINAVIR


ATC J05AE06
ATC J05AR10

ANTIINFECTIVES
ANTIVIRAL
ANTI-HIV
HIV PROTEASE INHIBITORS

ORAL

Cmax 15.6 MICROMOLAR

Tmax 4 HOUR

PPB 98.5 PERCENT

Cl 5.98 LITER / HOUR

HT 5.5 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

HIV-1 PROTEASE

PDB 2O4S (CRYSTAL STRUCTURE OF HIV-1 PROTEASE (Q7K) IN COMPLEX WITH LOPINAVIR)

LIGAND CODE = AB1 (link to the list of PDB complexes)

Download experimental 3D coordinates of AB1 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)

Dailymed
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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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