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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.
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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	CHEMBL3612463
Molecular formula	C21H27N3O2
IUPAC name	1-[(1-benzyl-5-methoxy-3,4-dihydro-2H-quinolin-2-yl)methyl]-3-ethylurea
Molecular weight	353.466
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	3.5
Synonyms	1-(1-Benzyl-5-methoxy-1,2,3,4-tetrahydroquinoline-2-ylmethyl)-3-ethylurea
Inchi Key	BIRNOEALVWVAKS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H27N3O2/c1-3-22-21(25)23-14-17-12-13-18-19(10-7-11-20(18)26-2)24(17)15-16-8-5-4-6-9-16/h4-11,17H,3,12-15H2,1-2H3,(H2,22,23,25)
PubChem CID	122188232
ChEMBL	CHEMBL3612463
IUPHAR	N/A
BindingDB	50117881
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	393.0 nM	PMID26334942	BindingDB,ChEMBL
Emax	44.0 %	PMID26334942	ChEMBL
Ki	132.0 nM	PMID26334942	BindingDB,ChEMBL

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