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
DARIDOREXANT

DARIDOREXANT

NERVOUS SYSTEM
OREXIN RECEPTOR ANTAGONIST
TREATMENT OF INSOMNIA
OREXIN-1 RECEPTOR (KI=0.47 NANOMOLAR) OREXIN-2 RECEPTOR (KI=0.93 NANOMOLAR)

ORAL

Tmax 1.5 HOUR

F 62 PERCENT

VD 31 LITER

PPB 99.7 PERCENT

HT 8 HOUR

SOLUBILITY VERY SLIGHTLY SOLUBLE IN WATER

OREXIN-1 RECEPTOR (OX1R)
OREXIN-2 RECEPTOR (OX2R)

PDB 6TP3 (CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH DARIDOREXANT)

LIGAND CODE = NS2 (link to the list of PDB complexes)

Download experimental 3D coordinates of NS2 with added hydrogens

More at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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