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GLASS

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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	SCHEMBL16040151
Molecular formula	C23H19F4N5O
IUPAC name	(3-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyridin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
Molecular weight	457.433
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	4.1
Synonyms	(3-fluoro-2-(pyrimidin-2-yl)phenyl)((1S,2R,4R)-2-((5-(trifluoromethyl)pyridin-2-yl)amino)-7-azabicyclo[2.2.1]heptan-7-yl)methanone BDCUQVJRZGYIDS-OLMNPRSZSA-N BDBM65032 US9475819, 279
Inchi Key	BDCUQVJRZGYIDS-OLMNPRSZSA-N
Inchi ID	InChI=1S/C23H19F4N5O/c24-16-4-1-3-15(20(16)21-28-9-2-10-29-21)22(33)32-14-6-7-18(32)17(11-14)31-19-8-5-13(12-30-19)23(25,26)27/h1-5,8-10,12,14,17-18H,6-7,11H2,(H,30,31)/t14-,17-,18+/m1/s1
PubChem CID	90411831
ChEMBL	N/A
IUPHAR	N/A
BindingDB	65032
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	8.0 nM	N/A	BindingDB

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