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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.
Go to the ligand page and check other GPCRs which it interacts with.
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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	CHEMBL14453
Molecular formula	C32H36N2O4
IUPAC name	N-[2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl]acetamide
Molecular weight	512.65
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	5.9
Synonyms	BDBM50125757 S 26284 D06AUM N-[2-(7-{4-[8-(2-Acetylamino-ethyl)-naphthalen-2-yloxy]-butoxy}-naphthalen-1-yl)-ethyl]-acetamide S26284 GTPL1355 N-[2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl]acetamide SCHEMBL7015269 N,N''-(2,2''-(7,7''-(butane-1,4-diylbis(oxy))bis(naphthalene-7,1-diyl))bis(ethane-2,1-diyl))diacetamide [ Show all ]
Inchi Key	AGGOYESCDGTCOY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C32H36N2O4/c1-23(35)33-17-15-27-9-5-7-25-11-13-29(21-31(25)27)37-19-3-4-20-38-30-14-12-26-8-6-10-28(32(26)22-30)16-18-34-24(2)36/h5-14,21-22H,3-4,15-20H2,1-2H3,(H,33,35)(H,34,36)
PubChem CID	9806449
ChEMBL	CHEMBL14453
IUPHAR	1355
BindingDB	50125757
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
EC50	73.0 nM	PMID20444610	BindingDB,ChEMBL
Emax	25.0 %	PMID20444610	ChEMBL
Imax	68.0 %	PMID20444610	ChEMBL
Kb	11.0 nM	PMID20444610	ChEMBL
Ki	0.6 nM	PMID20444610	BindingDB
Ki	0.6 nM	PMID24228714, MedChemComm, (2015) 6:7:1340, PMID12646022, PMID20444610	BindingDB,ChEMBL
Ki	0.6 nM	PMID24228714	BindingDB
Ki	0.630957 - 3.16228 nM	PMID12764576	IUPHAR
Ki	3.1 nM	PMID24228714	BindingDB,ChEMBL

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