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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	CHEMBL99534
Molecular formula	C12H14N2O2
IUPAC name	N-[(4-methoxy-1H-indol-2-yl)methyl]acetamide
Molecular weight	218.256
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	1.2
Synonyms	N-[(4-Methoxy-1H-indole-2-yl)methyl]acetamide Acetamide, N-[(4-methoxy-1H-indol-2-yl)methyl]- 213682-28-1 BDBM85363 N-[(1H-Indol-2-yl)alkyl]acylamino Derivatives 8
Inchi Key	CGDCGWOJLFRNME-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H14N2O2/c1-8(15)13-7-9-6-10-11(14-9)4-3-5-12(10)16-2/h3-6,14H,7H2,1-2H3,(H,13,15)
PubChem CID	10656443
ChEMBL	CHEMBL99534
IUPHAR	N/A
BindingDB	85363
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	118.0 -	PMID9733487	ChEMBL
GTP-gammaS index	0.021 -	PMID9733487	ChEMBL
IAr	0.08 -	PMID11520198	ChEMBL
Ki	1230.26 nM	PMID9733487	BindingDB
Ki	1230.27 nM	PMID11520198, PMID9733487	ChEMBL
pRA	-3.84 -	PMID9733487	ChEMBL
Relative affinity	6900.0 -	PMID9733487	ChEMBL
Relative intrinsic activity	0.08 -	PMID9733487	ChEMBL

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