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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	Suvorexant
Molecular formula	C23H23ClN6O2
IUPAC name	[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
Molecular weight	450.927
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	4.9
Synonyms	CAS:1030377-33-3;MK-4305 DB09034 JYTNQNCOQXFQPK-MRXNPFEDSA-N MolPort-023-219-189 Suvorexant (JAN/USAN) ZINC49036447 AK110529 CHEMBL1083659 EX-A211 Methanone, ((7R)-4-(5-chloro-2-benzoxazolyl)hexahydro-7-methyl-1H-1,4-diazepin-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)- SC-94530 Suvorexant(MK-4305) (R)-(4-(5-chlorobenzo[d]oxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol BCP0726000197 Belsomra (TN) D10082 HY-10807 MK-4305 SUV UNII-081L192FO9 1030377-33-3 ACN-029994 CHEBI:82698 DORA-analogue KB-78902 QCR-177 Suvorexant (MK-4305) [(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone 5-Chloro-2-[(5R)-5-methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-benzoxazole AKOS022185167 CS-0614 FT-0697203 Methanone, [(7R)-4-(5-chloro-2-benzoxazolyl)hexahydro-7-Methyl-1H-1,4-diazepin-1-yl][5-Methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]- SCHEMBL1586289 Suvorexant; MK 4305 (R)-(4-(5-Chlorobenzo[d]oxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone AB0072958 BDBM50318701 C23H23ClN6O2 J-690010 MK4305 W-5905 2737AH AJ-110996 DTXSID90145616 KS-0000062S SB16485 Suvorexant [USAN:INN] ((7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone 5-Chloro-2-[(5R)-5-methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-benzoxazole MK 4305 BC600366 D00OVU GTPL2890 MK 4305 ST2401560 SW219649-1 081L192FO9 AC-30276 BELSOMRA [ Show all ]
Inchi Key	JYTNQNCOQXFQPK-MRXNPFEDSA-N
Inchi ID	InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1
PubChem CID	24965990
ChEMBL	CHEMBL1083659
IUPHAR	2890
BindingDB	50318701
DrugBank	DB09034
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
IC50	0.4 nM	PMID25613676	BindingDB
IC50	0.4 nM	PMID25613676	ChEMBL
IC50	56.0 nM	PMID26317591, PMID20565075, PMID24704030	BindingDB,ChEMBL
Ki	0.35 nM	PMID20565075	IUPHAR
Ki	0.35 nM	PMID20565075	BindingDB,ChEMBL
Ki	0.4 nM	PMID23891187, PMID24704030	BindingDB
Ki	0.4 nM	PMID23891187, PMID24704030	ChEMBL
Ki	11.8 nM	PMID25267004	ChEMBL
Ki	12.0 nM	PMID25267004	BindingDB
T1/2	1.317 hr	MedChemComm, (2015) 6:6:1054, MedChemComm, (2015) 6:5:947	ChEMBL
T1/2	3.5 hr	MedChemComm, (2015) 6:5:947	ChEMBL

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