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
TRIAMTERENE

TRIAMTERENE


ATC C03DB02

CARDIOVASCULAR
ANTIKALIURETIC

ORAL

Cmax 183.3 NANOMOLAR

Tmax 1.1 HOUR

VD 845 LITER (65 KILOGRAM)

PPB 58 PERCENT

Cl 245.7 LITER / HOUR (65 KILOGRAM)

HT 4.3 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

PDB 3JQ7 (CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITOR 6-PHENYLPTERIDINE-2,4,7-TRIAMINE (DX2))

LIGAND CODE = DX2 (link to the list of PDB complexes)

Download experimental 3D coordinates of DX2 with added hydrogens

AMILORIDE-SENSITIVE SODIUM CHANNEL, ENAC BLOCKER CHEMBL2107836 AMILORIDE-SENSITIVE SODIUM CHANNEL, ENAC P37088 AMILORIDE-SENSITIVE SODIUM CHANNEL SUBUNIT ALPHA HOMO SAPIENS ION CHANNEL LGIC ENACANSM (in French)

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