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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	CHEMBL139744
Molecular formula	C16H22N2OS
IUPAC name	1-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea
Molecular weight	290.425
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	4.0
Synonyms	ZINC13781798 BDBM50408585
Inchi Key	CCKYKOWTMAHRFZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H22N2OS/c1-3-8-17-16(19)18-9-7-13-11-20-15-6-5-12(4-2)10-14(13)15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,17,18,19)
PubChem CID	21469693
ChEMBL	CHEMBL139744
IUPHAR	N/A
BindingDB	50408585
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	794.33 nM	PMID9804685	BindingDB,ChEMBL

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