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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
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GPCR

Name	Melatonin receptor type 1A
Species	Homo sapiens (Human)
Gene	MTNR1A
Synonym	MT1 receptor MelR Mel1a receptor Mel-1A-R
Disease	Insomnia Anxiety disorder Circadian rhythm sleep disorder Major depressive disorder Sleep disorders
Length	350
Amino acid sequence	MQGNGSALPNASQPVLRGDGARPSWLASALACVLIFTIVVDILGNLLVILSVYRNKKLRNAGNIFVVSLAVADLVVAIYPYPLVLMSIFNNGWNLGYLHCQVSGFLMGLSVIGSIFNITGIAINRYCYICHSLKYDKLYSSKNSLCYVLLIWLLTLAAVLPNLRAGTLQYDPRIYSCTFAQSVSSAYTIAVVVFHFLVPMIIVIFCYLRIWILVLQVRQRVKPDRKPKLKPQDFRNFVTMFVVFVLFAICWAPLNFIGLAVASDPASMVPRIPEWLFVASYYMAYFNSCLNAIIYGLLNQNFRKEYRRIIVSLCTARVFFVDSSNDVADRVKWKPSPLMTNNNVVKVDSV
UniProt	P48039
Protein Data Bank	N/A
GPCR-HGmod model	P48039
3D structure model	This predicted structure model is from GPCR-EXP P48039.
BioLiP	N/A
Therapeutic Target Database	T97613
ChEMBL	CHEMBL1945
IUPHAR	287
DrugBank	BE0000515

Ligand

Name	CHEMBL1095196
Molecular formula	C31H33NO5
IUPAC name	methyl 2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]acetate
Molecular weight	499.607
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	6.1
Synonyms	N-[2-(7-{4-[8-(Methoxycarbonylmethyl)naphthalen-2-yloxy]butoxy}naphthalen-1-yl)ethyl]acetamide BDBM50316694 BIDDLRZUESRXIV-UHFFFAOYSA-N Methyl {7-[4-({8-[2-(acetylamino)ethyl]-2-naphthyl}oxy)butoxy]-1-naphthyl}acetate
Inchi Key	BIDDLRZUESRXIV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C31H33NO5/c1-22(33)32-16-15-25-9-5-7-23-11-13-27(20-29(23)25)36-17-3-4-18-37-28-14-12-24-8-6-10-26(30(24)21-28)19-31(34)35-2/h5-14,20-21H,3-4,15-19H2,1-2H3,(H,32,33)
PubChem CID	46888521
ChEMBL	CHEMBL1095196
IUPHAR	N/A
BindingDB	50316694
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
EC50	2.89 nM	PMID20444610	ChEMBL
EC50	2.9 nM	PMID20444610	BindingDB
Emax	48.0 %	PMID20444610	ChEMBL
Imax	30.0 %	PMID20444610	ChEMBL
Kb	1.3 nM	PMID20444610	ChEMBL
Ki	0.07 nM	PMID20444610	BindingDB,ChEMBL

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