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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 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	Seltorexant
Molecular formula	C21H22FN7O
IUPAC name	[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
Molecular weight	407.453
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	2.8
Synonyms	1293281-49-8 JNJ-42847922 SQOCEMCKYDVLMM-UHFFFAOYSA-N [5-(4,6-Dimethyl-pyrimidin-2-yl)-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl]-(2-fluoro-6-[1,2,3]triazol-2-yl-phenyl)-methanone BDBM118454 MIN-202 ((3aR,6aS)-5-(4,6-dimethylpyrimidin- 2-yl)hexahydropyrrolo(3,4-c)pyrrol-2(1H)-yl)(2-fluoro- 6-(2H-1,2,3-triazol-2-yl)phenyl)methanone CS-0030510 JNJ-922 US8653263, 107 SB19652 GTPL9308 Seltorexant [USAN] [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone AKOS032954213 Methanone, (5-(4,6-dimethyl-2-pyrimidinyl)hexahydropyrrolo(3,4-C)pyrrol-2(1H)-yl)(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)- CHEMBL3597971 SCHEMBL1671257 [ Show all ]
Inchi Key	SQOCEMCKYDVLMM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
PubChem CID	67116280
ChEMBL	CHEMBL3597971
IUPHAR	9308
BindingDB	118454
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	9.0 nM	, None, PMID26045032	BindingDB,ChEMBL
Ki	9.0 nM	PMID26045032	BindingDB
Ki	10.0 nM	PMID26177655	IUPHAR

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