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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	CHEMBL99000
Molecular formula	C14H18N2O2
IUPAC name	N-[3-(5-methoxy-1H-indol-2-yl)propyl]acetamide
Molecular weight	246.31
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	2.0
Synonyms	N-[3-(5-Methoxy-1H-indole-2-yl)propyl]acetamide BDBM85366 N-[(1H-Indol-2-yl)alkyl]acylamino Derivatives 13
Inchi Key	CKANAWZKQSCHLU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H18N2O2/c1-10(17)15-7-3-4-12-8-11-9-13(18-2)5-6-14(11)16-12/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,15,17)
PubChem CID	10658090
ChEMBL	CHEMBL99000
IUPHAR	N/A
BindingDB	85366
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
G-protein activation	200.0 -	PMID9733487	ChEMBL
GTP-gammaS index	0.13 -	PMID9733487	ChEMBL
IAr	0.44 -	PMID11520198	ChEMBL
Ki	2951.2 nM	PMID9733487	BindingDB
Ki	2951.21 nM	PMID11520198, PMID9733487	ChEMBL
pRA	-4.12 -	PMID9733487	ChEMBL
Relative affinity	13000.0 -	PMID9733487	ChEMBL
Relative intrinsic activity	0.44 -	PMID9733487	ChEMBL

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