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

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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