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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	FILOREXANT
Molecular formula	C24H25FN4O2
IUPAC name	[(2R,5R)-5-[(5-fluoropyridin-2-yl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
Molecular weight	420.488
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	3.9
Synonyms	AKOS027323764 DB12158 FT-0772655 MK6096 [(2R,5R)-5-[(5-fluoropyridin-2-yl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone EX-A2101 Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-methyl-2-(2-pyrimidinyl)phenyl)- SCHEMBL1716633 1088991-73-4 D0NN5A Filorexant [USAN:INN] MK-6096 Y1891 BC600579 DTXSID50148764 GTPL4460 NCGC00484077-01 ((2R,5R)-5-(((5-Fluoropyridin-2-yl)oxy)methyl)-2-methylpiperidin-1-yl)(5-methyl-2-(pyrimidin-2-yl)phenyl)methanone CHEMBL2107822 Methanone, [(2R,5R)-5-[[(5-fluoro-2-pyridinyl)oxy]methyl]-2-methyl-1-piperidinyl][5-methyl-2-(2-pyrimidinyl)phenyl]- UNII-E6BTT8VA5Z D10345 Filorexant(mk-6096) MK-6096; Filorexant ZINC43201232 BDBM104692 E6BTT8VA5Z HY-15653 SB16995 CS-4437 Filorexant (USAN) MK 6096 US8569311, E-5 [ Show all ]
Inchi Key	NPFDWHQSDBWQLH-QZTJIDSGSA-N
Inchi ID	InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
PubChem CID	25128145
ChEMBL	CHEMBL2107822
IUPHAR	4460
BindingDB	104692
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	11.0 nM	PMID26317591	BindingDB,ChEMBL
IC50	16.0 nM	PMID25577040	BindingDB,ChEMBL
Ki	2.2 nM	PMID26317591	BindingDB,ChEMBL
Ki	2.5 nM	PMID23891187, PMID26045032	BindingDB,ChEMBL
Ki	2.51 nM	PMID22019562	IUPHAR
Ki	2.9 nM	PMID25577040	BindingDB,ChEMBL

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