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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	CHEMBL2326200
Molecular formula	C22H25NO3
IUPAC name	N-[3-[5-methoxy-2-[2-(3-methoxyphenyl)ethynyl]phenyl]propyl]propanamide
Molecular weight	351.446
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.3
Synonyms	BDBM50426656 N-[3-[2-[(3-Methoxyphenyl)ethynyl]-5-methoxyphenyl]propyl]propanamide
Inchi Key	ABJOHSLYSRTJAR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H25NO3/c1-4-22(24)23-14-6-8-19-16-21(26-3)13-12-18(19)11-10-17-7-5-9-20(15-17)25-2/h5,7,9,12-13,15-16H,4,6,8,14H2,1-3H3,(H,23,24)
PubChem CID	71508232
ChEMBL	CHEMBL2326200
IUPHAR	N/A
BindingDB	50426656
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	8.38 nM	PMID23228808	ChEMBL
EC50	8.4 nM	PMID23228808	BindingDB
Ki	38.0 nM	PMID23228808	BindingDB
Ki	38.2 nM	PMID23228808	ChEMBL

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