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GLASS

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GPCR

Name	Orexin receptor type 1
Species	Mus musculus (Mouse)
Gene	Hcrtr1
Synonym	hypocretin (orexin) receptor 1 hypocretin receptor 1 Hypocretin receptor type 1 Hctr1 orexin receptor type 1 Ox-1-R OX1 receptor Ox1-R Ox1R [ Show all ]
Disease	N/A for non-human GPCRs
Length	416
Amino acid sequence	MEPSATPGAQPGVPTSSGEPFHLPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFLIALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGQALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAVMVPQAAVMECSSVLPELANRTRLFSVCDEHWADELYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSEQLEAQHQGLCTEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPGSSARHKSLSLQSRCSVSKVSEHVVLTTVTTVLS
UniProt	P58307
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2434819
IUPHAR	N/A
DrugBank	N/A

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	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 BELSOMRA D00OVU GTPL2890 MK 4305 ST2401560 SW219649-1 081L192FO9 AC-30276 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 [ 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
Ki	1.698 nM	PMID23964859	ChEMBL
Ki	1.7 nM	PMID23964859	BindingDB

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