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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	792173-99-0
Molecular formula	C17H13N5O2
IUPAC name	1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea
Molecular weight	319.324
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	2.0
Synonyms	CTK5E6591 HY-10895A QC-11750 SB-334867, >=98% (HPLC) SR-01000597554 249889-64-3 ACT06542 BDBM50384416 EX-8460 KS-00001CTT SB-334,867 SB334867 Tocris-1960 1-(2-Methyl-benzooxazol-6-yl)-3-[1,5]naphthyridin-4-yl-urea AKMNUCBQGHFICM-UHFFFAOYSA-N CHEBI:92733 CM-2153 GTPL1703 N-(2-methyl-6-benzoxazolyl)-N'-1,5-naphthyridin-4-yl-Urea SB-334867 free base SB334867A ZB000673 1-(2-methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea AC1O7H28 BC280348 D0UZ4J I06-2256 s7585 SB-334867A SR-01000597554-1 3013AH AJ-08317 BN0630 EX-A444 MolPort-003-983-831 SB-334867 SB334867 free base Urea,N-(2-methyl-6-benzoxazolyl)-N'-1,5-naphthyridin-4-yl- 1-(2-methylbenzoxazole-6-yl)-3-[1,5]naphthyridine-4-yl urea AKOS005146031 CS-2748 HMS3268O14 NCGC00025327-01 SB-334867(freebase) SCHEMBL496853 ZINC8794 ACM249889643 BCP28004 DB-025472 KB-309133 SB 334867 SB19535 TC-063044 1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea 4CA-1139 AK-31955 BRD-K41567364-001-01-2 CHEMBL291536 FT-0704742 N-(2-METHYL-6-BENZOXAZOLYL)-N'-1,5-NAPHTHYRIDIN-4-YL UREA SB-334867 (free base) SB334867/SB-334867 Urea,N-(2-methyl-6-benzoxazolyl)-N'-1,5-naphthyridin-4-yl-, hydrochloride (1:1) 1-(2-Methylbenzo[d]oxazol-6-yl)-1-(1,5-naphthyridin-4-yl)urea A15814 AX8141048 [ Show all ]
Inchi Key	AKMNUCBQGHFICM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23)
PubChem CID	6604926
ChEMBL	CHEMBL291536
IUPHAR	1703
BindingDB	50384416
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	40.0 nM	PMID23941044, PMID22617492	BindingDB,ChEMBL
IC50	1000.0 nM	PMID23031594	BindingDB
Ke	45.0 nM	PMID21478014	ChEMBL
Ki	18.0 nM	PMID27818110	BindingDB,ChEMBL
Ki	28.0 nM	PMID23891187	BindingDB
Ki	31.6228 - 39.8107 nM	PMID11459658, PMID19542319	IUPHAR
pKb	7.4 -	PMID11459658	ChEMBL

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