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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	CHEMBL1779803
Molecular formula	C12H12FNOS
IUPAC name	N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide
Molecular weight	237.292
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	2.6
Synonyms	BDBM50343990 N-(2-(5-fluorobenzo[b]thiophen-3-yl)ethyl)acetamide
Inchi Key	BGEUHXQJMMIBOC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H12FNOS/c1-8(15)14-5-4-9-7-16-12-3-2-10(13)6-11(9)12/h2-3,6-7H,4-5H2,1H3,(H,14,15)
PubChem CID	53231465
ChEMBL	CHEMBL1779803
IUPHAR	N/A
BindingDB	50343990
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	23.8 nM	PMID21392858	BindingDB,ChEMBL
Emax	87.0 %	PMID21392858	ChEMBL
Kb	62.8 nM	PMID21392858	ChEMBL
Ki	24.6 nM	PMID21392858	BindingDB,ChEMBL

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