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
NELFINAVIR

NELFINAVIR


ATC J05AE04

ANTIINFECTIVES
HIV PROTEASE INHIBITOR
ANTIVIRAL

ORAL

Cmax 7 MICROMOLAR (750 MILLIGRAM)

VD 292 LITER (65 KILOGRAM)

PPB 98 PERCENT

Cl 47.6 LITER / HOUR (EQN)

HT 4.25 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER AT PH < 4

HIV-1 PROTEASE

PDB 3EKX (CRYSTAL STRUCTURE OF THE WILD-TYPE HIV-1 PROTEASE WITH THE INHIBITOR, NELFINAVIR)

LIGAND CODE = 1UN (link to the list of PDB complexes)

Download experimental 3D coordinates of 1UN 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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