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
NAPROXEN

NAPROXEN


ATC G02CC02
ATC M01AE02
ATC M02AA12
ATC M01AE52
ATC M01AE56

MUSCULO-SKELETAL
CYCLOOXYGENASE INHIBITORS
ANTIPYRETIC
ANTIINFLAMMATORY
ANALGESIC
NSAID

ORAL

Cmax 423 MICROMOLAR

Tmax 3 HOUR

F 95 PERCENT

VD 10.4 LITER (65 KILOGRAM)

PPB 99 PERCENT

Cl 0.507 LITER / HOUR (65 KILOGRAM)

HT 14.5 HOUR

SOLUBILITY FREELY SOLUBLE IN WATER AT NEUTRAL PH (LOGP = 1.6)

PROSTAGLANDIN G/H SYNTHASE 1
PROSTAGLANDIN G/H SYNTHASE 2

PDB 4OR0 (CRYSTAL STRUCTURE OF BOVINE SERUM ALBUMIN IN COMPLEX WITH NAPROXEN)

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

Download experimental 3D coordinates of NPS with added hydrogens

CYCLOOXYGENASE INHIBITOR CHEMBL2094253 CYCLOOXYGENASE P23219 PROSTAGLANDIN G/H SYNTHASE 1 HOMO SAPIENS ENZYME REDUCTASEANSM (in French)

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