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
LEMBOREXANT

LEMBOREXANT


ATC N05CM21

NERVOUS SYSTEM
OREXIN RECEPTOR ANTAGONIST
TREATMENT OF INSOMNIA

ORAL

Tmax 2 HOUR

VD 1970 LITER

PPB 94 PERCENT

HT 19 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

OREXIN-1 RECEPTOR (IC50=6.1 NM)
OREXIN-2 RECEPTOR (IC50=2.6 NM)

PDB 6TOT (CRYSTAL STRUCTURE OF THE OREXIN-1 RECEPTOR IN COMPLEX WITH LEMBOREXANT)

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

Download experimental 3D coordinates of NRK with added hydrogens

Orexin receptor type 1 antagonist O43613 OX1R_HUMANEMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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