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
TOPIRAMATE

TOPIRAMATE


ATC N03AX11

NERVOUS SYSTEM
ANTICONVULSANT
MIGRAINE
EPILEPSY

ORAL

Tmax 2 HOUR

F 80 PERCENT

VD 45.4 LITER (EQN)

PPB 28 PERCENT

Cl 1.5 LITER / HOUR

HT 21 HOUR

SOLUBILITY 9.8 MILLIGRAM / MILLILITER IN WATER

VOLTAGE-DEPENDENT SODIUM CHANNEL
GLUTAMATE RECEPTOR
CARBONIC ANHYDRASE

PDB 3LXE (HUMAN CARBONIC ANHYDRASE I IN COMPLEX WITH TOPIRAMATE)

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

Download experimental 3D coordinates of TOR with added hydrogens

GABA-A RECEPTOR ANION CHANNEL POSITIVE MODULATOR CHEMBL2093872 GABA-A RECEPTOR ANION CHANNEL O00591 GAMMA-AMINOBUTYRIC ACID RECEPTOR SUBUNIT PI HOMO SAPIENS ION CHANNEL LGIC GABAAANSM (in French)

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