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
METHAZOLAMIDE

METHAZOLAMIDE


ATC S01EC05

SENSORY
CARBONIC ANHYDRASE INHIBITORS
DIURETICS
LOWERING INTRAOCULAR PRESSURE

ORAL

Cmax 45.3 MICROMOLAR

Tmax 1.5 HOUR

VD 20 LITER

PPB 55 PERCENT

Cl 0.99 LITER / HOUR (EQN)

HT 14 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

CARBONIC ANHYDRASE

PDB 3DAZ (USE OF CARBONIC ANHYDRASE II, IX ACTIVE-SITE MIMIC, FOR THE PURPOSE OF SCREENING INHIBITORS FOR POSSIBLE ANTI-CANCER PROPERTIES)

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

Download experimental 3D coordinates of MZM with added hydrogens

Carbonic anhydrase 2 UNIPROT P00918 CA2 -- Carbonic anhydrase 1 UNIPROT P00915 CA1

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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