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
ROFECOXIB DISCONTINUED

ROFECOXIB


ATC M01AH02

MUSCULO-SKELETAL SYSTEM
ANTIINFLAMMATORY NSAID
ANALGESIC
CYCLOOXYGENASE 2 INHIBITORS

ORAL

Cmax 1.02 MICROMOLAR

Tmax 2.5 HOUR

F 93 PERCENT

VD 91 LITER

PPB 87 PERCENT

Cl 8.46 LITER / HOUR

HT 17 HOUR

SOLUBILITY INSOLUBLE IN WATER

PROSTAGLANDIN G/H SYNTHASE 2 (COX-2)

PDB 5KIR (THE STRUCTURE OF VIOXX BOUND TO HUMAN COX-2)

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

Download experimental 3D coordinates of RCX with added hydrogens

CYCLOOXYGENASE-2 INHIBITOR CHEMBL230 CYCLOOXYGENASE-2 P35354 PROSTAGLANDIN G/H SYNTHASE 2 HOMO SAPIENS ENZYME REDUCTASEANSM (in French)

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