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
BOSENTAN

BOSENTAN


ATC C02KX01

CARDIOVASCULAR
ENDOTHELIN RECEPTOR (ET-A AND ET-B) ANTAGONIST
ANTIHYPERTENSIVE
TREATMENT OF PULMONARY ARTERIAL HYPERTENSION

ORAL

Tmax 4 HOUR

F 50 PERCENT

VD 18 LITER

PPB 98 PERCENT

Cl 4 LITER / HOUR

HT 5 HOUR

SOLUBILITY POORLY SOLUBLE IN WATER

ENDOTHELIN RECEPTOR
ENDOTHELIN-1 RECEPTOR

PDB 5XPR (HUMAN ENDOTHELIN RECEPTOR TYPE-B IN COMPLEX WITH ANTAGONIST BOSENTAN)

LIGAND CODE = K86 (link to the list of PDB complexes)

Download experimental 3D coordinates of K86 with added hydrogens

ENDOTHELIN RECEPTOR, ET-A/ET-B ANTAGONIST CHEMBL2096678 ENDOTHELIN RECEPTOR, ET-A/ET-B P24530 ENDOTHELIN B RECEPTOR HOMO SAPIENS MEMBRANE RECEPTOR 7TM1 PEPTIDE SHORT PEPTIDE ENDOTHELIN RECEPTORANSM (in French)

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