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
AMPRENAVIR DISCONTINUED (is an active metabolite)

AMPRENAVIR


ATC J05AE05

ANTIINFECTIVES
ENZYME INHIBITOR (HIV PROTEASE)
ANTIVIRAL

ORAL

Cmax 8.23 MICROMOLAR

Tmax 1.3 HOUR

PPB 90 PERCENT

HT 7.7 HOUR

HIV-1 PROTEASE

PDB 4JEC (JOINT NEUTRON AND X-RAY STRUCTURE OF PER-DEUTERATED HIV-1 PROTEASE IN COMPLEX WITH CLINICAL INHIBITOR AMPRENAVIR)

LIGAND CODE = 478 (link to the list of PDB complexes)

Download experimental 3D coordinates of 478 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

2 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
FOSAMPRENAVIR (has an active metabolite)

FOSAMPRENAVIR


ATC J05AE07

ANTIINFECTIVES
ENZYME INHIBITOR (HIV PROTEASE)
ANTIVIRAL
RAPIDLY AND ALMOST COMPLETELY HYDROLYSED TO AMPRENAVIR

ORAL

SOLUBILITY 0.31 MILLIGRAM / MILLILITER

HIV-1 PROTEASE

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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