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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	CHEMBL1223281
Molecular formula	C12H17NO2S
IUPAC name	N-[(2S)-1-(3-methoxyphenyl)sulfanylpropan-2-yl]acetamide
Molecular weight	239.333
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	2.2
Synonyms	BDBM50416696
Inchi Key	BTZZPTZDAHOEMB-VIFPVBQESA-N
Inchi ID	InChI=1S/C12H17NO2S/c1-9(13-10(2)14)8-16-12-6-4-5-11(7-12)15-3/h4-7,9H,8H2,1-3H3,(H,13,14)/t9-/m0/s1
PubChem CID	49865378
ChEMBL	CHEMBL1223281
IUPHAR	N/A
BindingDB	50416696
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	478.63 nM	PMID20674373	BindingDB,ChEMBL
Ki	12022.6 nM	PMID20674373	BindingDB
Ratio	0.3 -	PMID20674373	ChEMBL

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