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
ALISKIREN

ALISKIREN


ATC C09XA02
ATC C09XA53
ATC C09XA52
ATC C09XA54
ATC C09DX02

CARDIOVASCULAR
ANTIHYPERTENSIVE
LOWER BLOOD PRESSURE
RENIN INHIBITOR

ORAL

Tmax 2 HOUR

F 2.5 PERCENT

VD 135 LITER

PPB 49 PERCENT

Cl 9 LITER / HOUR

HT 24 HOUR

SOLUBILITY HIGHLY SOLUBLE IN WATER

RENIN

PDB 2V0Z (CRYSTAL STRUCTURE OF RENIN WITH INHIBITOR 10 (ALISKIREN))

LIGAND CODE = C41 (link to the list of PDB complexes)

Download experimental 3D coordinates of C41 with added hydrogens

RENIN INHIBITOR CHEMBL286 RENIN P00797 RENIN HOMO SAPIENS ENZYME PROTEASE ASPARTIC AA A1AEMA

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