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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	MLS001072368
Molecular formula	C23H26N4O
IUPAC name	[3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
Molecular weight	374.488
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	4.1
Synonyms	HMS2949O23 [3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone MolPort-005-008-443 SMR000653885 CHEMBL1727648 MCULE-3366187848 [3-(3,4-dimethylanilino)piperidino]-[3-(1H-imidazol-2-yl)phenyl]methanone N-(3,4-dimethylphenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]-3-piperidinamine BDBM79942 [3-(3,4-dimethylanilino)-1-piperidinyl]-[3-(1H-imidazol-2-yl)phenyl]methanone cid_24819406 [3-[(3,4-dimethylphenyl)amino]piperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone REGID_FOR_CID_24819406 [ Show all ]
Inchi Key	AFEKICQSZHIMRP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H26N4O/c1-16-8-9-20(13-17(16)2)26-21-7-4-12-27(15-21)23(28)19-6-3-5-18(14-19)22-24-10-11-25-22/h3,5-6,8-11,13-14,21,26H,4,7,12,15H2,1-2H3,(H,24,25)
PubChem CID	24819406
ChEMBL	CHEMBL1727648
IUPHAR	N/A
BindingDB	79942
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	174.8 nM	, PubChem BioAssay data set	BindingDB,ChEMBL
IC50	2993.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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