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
CAFFEINE

CAFFEINENATURAL MOLECULE (link)


NATURAL MOLECULE (link)


ATC N06BC01
ATC V04CG30

NERVOUS SYSTEM
STIMULANT

ORAL RECTAL INTRAVENOUS

Cmax 41.2 MICROMOLAR

Tmax 1.25 HOUR

VD 39 LITER (65 KILOGRAM)

PPB 36 PERCENT

Cl 5.4 LITER / HOUR (65 KILOGRAM)

HT 5 HOUR

SOLUBILITY SPARINGLY SOLUBLE IN WATER

ADENOSINE RECEPTOR

PDB 5TAU (STRUCTURE OF RABBIT RYR1 (CAFFEINE/ATP/EGTA DATASET, CLASS 3))

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

Download experimental 3D coordinates of CFF with added hydrogens

INTERMEDIATE CONDUCTANCE CALCIUM-ACTIVATED POTASSIUM CHANNEL PROTEIN 4 O15554 INTERMEDIATE CONDUCTANCE CALCIUM-ACTIVATED POTASSIUM CHANNEL PROTEIN 4 HOMO SAPIENS ION CHANNEL VGC K CA ACT KANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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