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GLASS

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GPCR

Name	Orexin receptor type 2
Species	Homo sapiens (Human)
Gene	HCRTR2
Synonym	Ox-2-R OX2 receptor Ox2-R OX2R orexin receptor type 2 Hypocretin receptor type 2 hypocretin receptor 2 hypocretin (orexin) receptor 2 [ Show all ]
Disease	Insomnia
Length	444
Amino acid sequence	MSGTKLEDSPPCRNWSSASELNETQEPFLNPTDYDDEEFLRYLWREYLHPKEYEWVLIAGYIIVFVVALIGNVLVCVAVWKNHHMRTVTNYFIVNLSLADVLVTITCLPATLVVDITETWFFGQSLCKVIPYLQTVSVSVSVLTLSCIALDRWYAICHPLMFKSTAKRARNSIVIIWIVSCIIMIPQAIVMECSTVFPGLANKTTLFTVCDERWGGEIYPKMYHICFFLVTYMAPLCLMVLAYLQIFRKLWCRQIPGTSSVVQRKWKPLQPVSQPRGPGQPTKSRMSAVAAEIKQIRARRKTARMLMIVLLVFAICYLPISILNVLKRVFGMFAHTEDRETVYAWFTFSHWLVYANSAANPIIYNFLSGKFREEFKAAFSCCCLGVHHRQEDRLTRGRTSTESRKSLTTQISNFDNISKLSEQVVLTSISTLPAANGAGPLQNW
UniProt	O43614
Protein Data Bank	5ws3, 5wqc, 4s0v, 4rnb
GPCR-HGmod model	O43614
3D structure model	This structure is from PDB ID 5ws3.
BioLiP	BL0303710, BL0398950, BL0397818, BL0302679
Therapeutic Target Database	T69485
ChEMBL	CHEMBL4792
IUPHAR	322
DrugBank	BE0005865

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	CS-4437 Filorexant (USAN) MK 6096 US8569311, E-5 [(2R,5R)-5-[(5-fluoropyridin-2-yl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone AKOS027323764 DB12158 FT-0772655 MK6096 EX-A2101 Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-methyl-2-(2-pyrimidinyl)phenyl)- SCHEMBL1716633 Y1891 1088991-73-4 D0NN5A Filorexant [USAN:INN] MK-6096 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 ZINC43201232 D10345 Filorexant(mk-6096) MK-6096; Filorexant BDBM104692 E6BTT8VA5Z HY-15653 SB16995 [ 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	17.0 nM	PMID25577040	BindingDB,ChEMBL
Ki	0.3 nM	PMID23891187, PMID26317591, PMID26045032, PMID25577040	ChEMBL
Ki	0.3 nM	PMID23891187, PMID26317591, PMID26045032, PMID25577040	BindingDB
Ki	0.32 nM	PMID22019562	IUPHAR

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