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
M NABUMETONE (is an active metabolite)

NABUMETONE


ATC M01AX01

MUSCULO-SKELETAL
ANTIINFLAMMATORY
NSAID
ANALGESIC
ANTIPYRETIC

-

Tmax 2.5 HOUR

VD 53.4 LITER

PPB 99 PERCENT

Cl 1.26 LITER / HOUR

HT 26.2 HOUR

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

PDB 6U5A (CRYSTAL STRUCTURE OF EQUINE SERUM ALBUMIN COMPLEX WITH 6-MNA)

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

Download experimental 3D coordinates of PWY with added hydrogens

Prostaglandin G,H synthase 2 UNIPROT P35354 PTGS2

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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