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
KETOPROFEN

KETOPROFEN


ATC M01AE03
ATC M02AA10
ATC M01AE53

MUSCULO-SKELETEL SYSTEM
NSAID
ANTI-INFLAMMATORY AGENTS, NON-STEROIDAL
CYCLOOXYGENASE INHIBITORS
ANTIRHEUMATIC
ANTIPYRETIC
ANALGESIC
INHIBITORY EFFECTS ON PROSTAGLANDIN AND LEUKOTRIENE SYNTHESIS AND ANTIBRADYKININ ACTIVITY

ORAL

Cmax 12.2 MICROMOLAR

Tmax 1.25 HOUR

F 90 PERCENT

VD 6.5 LITER (65 KILOGRAM)

PPB 99 PERCENT

Cl 6.9 LITER / HOUR

HT 3.5 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

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

PDB 5ZWR (STRUCTURAL BASIS FOR THE ENANTIOSELECTIVITY OF EST-Y29 TOWARD (S)-KETOPROFEN)

LIGAND CODE = 9KL (link to the list of PDB complexes)

Download experimental 3D coordinates of 9KL with added hydrogens

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

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