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
HYDROCHLOROTHIAZIDE

HYDROCHLOROTHIAZIDE


ATC C03AA03
ATC C03AB03
ATC C03EA01
ATC C03AX01
ATC C09XA52
ATC C09XA54
ATC C09DX06
ATC C09DX03
ATC C09BX03
ATC C09DX01
ATC C09DX07

CARDIOVASCULAR
ANTIHYPERTENSIVE AGENTS
DIURETICS
MAY INVOLVE CARBONIC ANHYDRASE INHIBITION (PMID24352504)

ORAL

Cmax 454.2 NANOMOLAR

Tmax 1.5 HOUR

VD 370.5 LITER (65 KILOGRAM)

PPB 67.9 PERCENT

Cl 23 LITER / HOUR

HT 4.5 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

CARBONIC ANHYDRASE

PDB 3IJX (CRYSTAL STRUCTURE OF THE AMPA SUBUNIT GLUR2 BOUND TO THE ALLOSTERIC MODULATOR, HYDROCHLOROTHIAZIDE)

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

Download experimental 3D coordinates of HCZ with added hydrogens

THIAZIDE-SENSITIVE SODIUM-CHLORIDE COTRANSPORTER INHIBITOR CHEMBL1876 THIAZIDE-SENSITIVE SODIUM-CHLORIDE COTRANSPORTER P55017 SOLUTE CARRIER FAMILY 12 MEMBER 3 HOMO SAPIENS TRANSPORTER ELECTROCHEMICAL SLC SLC12ANSM (in French)

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