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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	(hydroxymethylphenyl)agomelatine
Molecular formula	C22H23NO3
IUPAC name	N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide
Molecular weight	349.43
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	3.5
Synonyms	compound 21 [PMID: 18778943] N-[2-(3-(3-hydroxymethylphenyl)-7-methoxynaphth-1-yl)ethyl] acetamide D07BKH N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide CHEMBL476131 GTPL7922 SCHEMBL5929469 BDBM50263659 [ Show all ]
Inchi Key	BHDVJMSEODZSTD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H23NO3/c1-15(25)23-9-8-19-12-20(17-5-3-4-16(10-17)14-24)11-18-6-7-21(26-2)13-22(18)19/h3-7,10-13,24H,8-9,14H2,1-2H3,(H,23,25)
PubChem CID	9798456
ChEMBL	CHEMBL476131
IUPHAR	7922
BindingDB	50263659
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	275.0 nM	PMID18778943	BindingDB,ChEMBL

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