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
ETODOLAC

ETODOLAC


ATC M01AB08

MUSCULO-SKELETAL SYSTEM
NSAID
ANTIINFLAMMATORY
CYCLOOXYGENASE INHIBITORS

ORAL

Cmax 128 MICROMOLAR

Tmax 1.3 HOUR

F 100 PERCENT

VD 23 LITER

PPB 99 PERCENT

Cl 3 LITER / HOUR

HT 6.4 HOUR

SOLUBILITY INSOLUBLE IN WATER

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

PDB 5V0V (CRYSTAL STRUCTURE OF EQUINE SERUM ALBUMIN COMPLEX WITH ETODOLAC)

LIGAND CODE = 8QS (link to the list of PDB complexes)

Download experimental 3D coordinates of 8QS 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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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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