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
CELECOXIB

CELECOXIB


ATC C08CA51
ATC L01XX33
ATC M01AH01
ATC N02AJ16

MUSCULO-SKELETAL SYSTEM
ANTIARTHRITIC
ANTI-INFLAMMATORY AGENTS, NON-STEROIDAL NSAID
CYCLOOXYGENASE INHIBITORS

ORAL

Cmax 1.85 MICROMOLAR

Tmax 3 HOUR

VD 429 LITER

PPB 97 PERCENT

Cl 27.7 LITER / HOUR

HT 11.2 HOUR

PROSTAGLANDIN G/H SYNTHASE 2

PDB 3KK6 (CRYSTAL STRUCTURE OF CYCLOOXYGENASE-1 IN COMPLEX WITH CELECOXIB)

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

Download experimental 3D coordinates of CEL 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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