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 D05AX06
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 UNIPROT P27815 PDE4A

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
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 D05AX06
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 TOPICAL

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 UNIPROT P27815 PDE4A

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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