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
PENTOXIFYLLINE

PENTOXIFYLLINE


ATC C04AD03

CARDIOVASCULAR
VASODILATOR
HEMORRHEOLOGIC AGENTS AFFECT BLOOD VISCOSITY
TREATMENT OF PATIENTS WITH INTERMITTENT CLAUDICATION ON THE BASIS OF CHRONIC OCCLUSIVE ARTERIAL DISEASE OF THE LIMBS
PHOSPHODIESTERASE INHIBITORS
ANTIMALARIALS

ORAL

Tmax 1 HOUR

VD 117 LITER (65 KILOGRAM)

Cl 152 LITER / HOUR (65 KILOGRAM)

HT 0.6 HOUR

SOLUBILITY SOLUBLE IN WATER

PHOSPHODIESTERASE

PDB 3ARR (CRYSTAL STRUCTURE ANALYSIS OF CHITINASE A FROM VIBRIO HARVEYI WITH NOVEL INHIBITORS - COMPLEX STRUCTURE WITH PENTOXIFYLLINE)

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

Download experimental 3D coordinates of PNX with added hydrogens

3',5'-CYCLIC PHOSPHODIESTERASE INHIBITOR CHEMBL2363066 3',5'-CYCLIC PHOSPHODIESTERASE O00408 CGMP-DEPENDENT 3',5'-CYCLIC PHOSPHODIESTERASE HOMO SAPIENS ENZYME PHOSPHODIESTERASE PDE_2 PDE_2AEMA

ANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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