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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	CHEMBL96562
Molecular formula	C20H19Cl2NO3
IUPAC name	N-[2-[2-[(2,6-dichlorophenyl)methyl]-5-methoxy-1-benzofuran-3-yl]ethyl]acetamide
Molecular weight	392.276
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	5.1
Synonyms	BDBM50114728 N-{2-[2-(2,6-Dichloro-benzyl)-5-methoxy-benzofuran-3-yl]-ethyl}-acetamide SCHEMBL8133099
Inchi Key	ARQIACLYOOHYPY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H19Cl2NO3/c1-12(24)23-9-8-14-15-10-13(25-2)6-7-19(15)26-20(14)11-16-17(21)4-3-5-18(16)22/h3-7,10H,8-9,11H2,1-2H3,(H,23,24)
PubChem CID	9930390
ChEMBL	CHEMBL96562
IUPHAR	N/A
BindingDB	50114728
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
Ki	84.5 nM	PMID12061881	BindingDB,ChEMBL
pC1	1.073 -	PMID15177448	ChEMBL

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