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 ROFLUMILAST (is an active metabolite)

ROFLUMILAST


ATC R03DX07

RESPIRATORY
CHRONIC OBSTRUCTIVE PULMONARY DISEASE (COPD)
PHOSPHODIESTERASE PDE4 INHIBITORS
ROFLUMILAST IS THREE TIMES MORE POTENT THAN ROFLUMILAST N-OXIDE AT INHIBITION OF THE PDE4 ENZYME IN VITRO THE PLASMA AUC OF ROFLUMILAST N-OXIDE ON AVERAGE IS ABOUT 10-FOLD GREATER THAN THE PLASMA AUC OF ROFLUMILAST

-

PPB 97 PERCENT

HT 30 HOUR

PDE4
PHOSPHODIESTERASE 4

PHOSPHODIESTERASE 4 INHIBITOR CHEMBL2093863 PHOSPHODIESTERASE 4 P27815 CAMP-SPECIFIC 3',5'-CYCLIC PHOSPHODIESTERASE 4A HOMO SAPIENS ENZYME PHOSPHODIESTERASE PDE_4 PDE_4AANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

2 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
ROFLUMILAST (has an active metabolite)

ROFLUMILAST


ATC R03DX07

RESPIRATORY
CHRONIC OBSTRUCTIVE PULMONARY DISEASE (COPD)
PHOSPHODIESTERASE PDE4 INHIBITORS
ROFLUMILAST IS THREE TIMES MORE POTENT THAN ROFLUMILAST N-OXIDE AT INHIBITION OF THE PDE4 ENZYME IN VITRO THE PLASMA AUC OF ROFLUMILAST N-OXIDE ON AVERAGE IS ABOUT 10-FOLD GREATER THAN THE PLASMA AUC OF ROFLUMILAST

ORAL

F 80 PERCENT

VD 188 LITER (65 KILOGRAM)

PPB 99 PERCENT

Cl 9.6 LITER / HOUR

HT 17 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

PDE4
PHOSPHODIESTERASE 4

PDB 1XMU (CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B IN COMPLEX WITH ROFLUMILAST)

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

Download experimental 3D coordinates of ROF with added hydrogens

PHOSPHODIESTERASE 4 INHIBITOR CHEMBL2093863 PHOSPHODIESTERASE 4 P27815 CAMP-SPECIFIC 3',5'-CYCLIC PHOSPHODIESTERASE 4A HOMO SAPIENS ENZYME PHOSPHODIESTERASE PDE_4 PDE_4AANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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