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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	SB-649868
Molecular formula	C26H24FN3O3S
IUPAC name	N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
Molecular weight	477.554
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.2
Synonyms	GTPL4461 SB649868 (S)-N-((1-(5-(4-Fluorophenyl)-2-methylthiazole-4-carbonyl)piperidin-2-yl)methyl)benzofuran-4-carboxamide N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide UNII-1L1V1K2M4V 4-Benzofurancarboxamide, N-(((2S)-1-((5-(4-fluorophenyl)-2-methyl-4-thiazolyl)carbonyl)-2-piperidinyl)methyl)- D06CKX GSK-649868 AKOS027323765 HY-10806 SB649868; GSK649868 1L1V1K2M4V CHEMBL1272307 SB 649868 DTXSID90191491 GSK649868 SB19110 BDBM50417257 N-((1-((5-(4-Fluorophenyl)-2-methyl-4-thiazolyl)carbonyl)-2-piperidinyl)methyl)-4-benzofurancarboxamide SCHEMBL8045969 380899-24-1 CS-7584 SB-649,868 EX-A2570 [ Show all ]
Inchi Key	ZJXIUGNEAIHSBI-IBGZPJMESA-N
Inchi ID	InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
PubChem CID	25195495
ChEMBL	CHEMBL1272307
IUPHAR	4461
BindingDB	50417257
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Ki	0.3 nM	PMID23891187	BindingDB
Ki	0.3 nM	PMID23891187	ChEMBL
Ki	0.316 nM	PMID21831639, PMID20933413	BindingDB
Ki	0.3162 nM	PMID21831639, PMID20933413	ChEMBL
Ki	0.7586 nM	PMID21831639	ChEMBL
Ki	0.759 nM	PMID21831639	BindingDB
Ki	0.794 nM	PMID21831639	IUPHAR

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