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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	CHEMBL323332
Molecular formula	C13H15NO3
IUPAC name	N-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]acetamide
Molecular weight	233.267
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	1.9
Synonyms	SCHEMBL7018941 ACETAMIDE,N-[2-(5-METHOXY-3-BENZOFURANYL)- ETHYL]- 3-[2-(Acetylamino)ethyl]-5-methoxybenzofuran N-(2-(5-methoxybenzofuran-3-yl)ethyl)acetamide ZINC13474338 ACM27404359 N-[2-(5-Methoxy-benzofuran-3-yl)-ethyl]-acetamide BDBM50037242 27404-35-9 D0O2GK [ Show all ]
Inchi Key	BTVRPXLAXZPZPV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H15NO3/c1-9(15)14-6-5-10-8-17-13-4-3-11(16-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
PubChem CID	10059864
ChEMBL	CHEMBL323332
IUPHAR	N/A
BindingDB	50037242
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.6 nM	PMID18372181	BindingDB,ChEMBL
IC50	1.58 nM	PMID9804685	BindingDB
IC50	1.585 nM	PMID9804685	ChEMBL
Ki	0.15 nM	PMID26785296, PMID26820449, PMID12061881	BindingDB,ChEMBL
Ki	0.15 nM	PMID26785296, PMID26820449	BindingDB
pC1	3.824 -	PMID15177448	ChEMBL

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