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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Orexin receptor type 1
Species	Homo sapiens (Human)
Gene	HCRTR1
Synonym	hypocretin receptor 1 OX1R Ox1-R OX1 receptor Ox-1-R orexin receptor type 1 Hctr1 hypocretin (orexin) receptor 1 Hypocretin receptor type 1 [ Show all ]
Disease	Insomnia Sleep disorders; Insomnia; Substance dependence Sleep disorders; Insomnia
Length	425
Amino acid sequence	MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP
UniProt	O43613
Protein Data Bank	4zjc, 4zj8
GPCR-HGmod model	O43613
3D structure model	This structure is from PDB ID 4zjc.
BioLiP	BL0339163, BL0339164
Therapeutic Target Database	T73482
ChEMBL	CHEMBL5113
IUPHAR	321
DrugBank	BE0005864

Ligand

Name	CHEMBL3113758
Molecular formula	C21H23F3N2O4
IUPAC name	6-(2,6-dimethoxyphenyl)-4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
Molecular weight	424.42
Hydrogen bond acceptor	8
Hydrogen bond donor	0
XlogP	3.7
Synonyms	BDBM50447798 SCHEMBL4539580 6-(2,6-dimethoxyphenyl)-4-methyl-1-(4-(trifluoromethoxy)benzyl)piperazin-2-one ALGWFSZKLHWWKG-UHFFFAOYSA-N
Inchi Key	ALGWFSZKLHWWKG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H23F3N2O4/c1-25-12-16(20-17(28-2)5-4-6-18(20)29-3)26(19(27)13-25)11-14-7-9-15(10-8-14)30-21(22,23)24/h4-10,16H,11-13H2,1-3H3
PubChem CID	69084057
ChEMBL	CHEMBL3113758
IUPHAR	N/A
BindingDB	50447798
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1270.0 nM	, None, PMID24447850	BindingDB,ChEMBL

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