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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	CHEMBL521826
Molecular formula	C16H20N2O4
IUPAC name	methyl N-[3-[2-(2-methylpropanoylamino)ethyl]-1-benzofuran-5-yl]carbamate
Molecular weight	304.346
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	2.5
Synonyms	methyl 3-(2-isobutyramidoethyl)benzofuran-5-ylcarbamate N-(2-(5-Methoxycarbonylamino-benzo[b]furan-3-yl)ethyl)isopropylcarboxamide SCHEMBL5340374 BDBM50260407
Inchi Key	CQWNTRFWWAONMJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H20N2O4/c1-10(2)15(19)17-7-6-11-9-22-14-5-4-12(8-13(11)14)18-16(20)21-3/h4-5,8-10H,6-7H2,1-3H3,(H,17,19)(H,18,20)
PubChem CID	17957007
ChEMBL	CHEMBL521826
IUPHAR	N/A
BindingDB	50260407
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	5350.0 nM	PMID18372181	BindingDB,ChEMBL

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