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
THEOPHYLLINE

THEOPHYLLINE
AMINOPHYLLINE
NATURAL MOLECULE (link)


ATC R03DA04
ATC R03DB04
ATC R03DA54
ATC R03DA74

RESPIRATORY SYSTEM
SMOOTH MUSCLE RELAXANT
CARDIOTONIC
BRONCHODILATOR AGENTS
PHOSPHODIESTERASE INHIBITORS
VASODILATOR AGENTS
AMINOPHYLLINE IS THEOPHYLLINE WITH 1,2-ETHANEDIAMINE (2:1)

ORAL RECTAL INJECTION

VD 29.2 LITER (65 KILOGRAM)

PPB 40 PERCENT

Cl 2.5 LITER / HOUR (65 KILOGRAM)

HT 8.7 HOUR

PHOSPHODIESTERASE III
PHOSPHODIESTERASE IV

PDB 1EHT (THEOPHYLLINE-BINDING RNA IN COMPLEX WITH THEOPHYLLINE, NMR, 10 STRUCTURES)

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

Download experimental 3D coordinates of TEP with added hydrogens

ADENOSINE RECEPTOR ANTAGONIST CHEMBL2111329 ADENOSINE RECEPTOR P0DMS8 ADENOSINE RECEPTOR A3 HOMO SAPIENS MEMBRANE RECEPTOR 7TM1 SMALLMOL NUCLEOTIDE-LIKE RECEPTOR ADENOSINE RECEPTORANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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