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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	2-Iodomelatonin
Molecular formula	C13H15IN2O2
IUPAC name	N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
Molecular weight	358.179
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	2.3
Synonyms	BDBM29611 D08VEJ HMS3266P03 ML2 NCGC00015552-02 SR-01000075935-1 A15343 CCG-204699 DTXSID30239462 L000060 N-acetyl-2-iodo-5-methoxytriptamine NCGC00024758-02 ZINC2516056 2-I-MLT Acetamide, N-(2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl)- CHEMBL289233 FT-0737435 LS-9790 N-[2-(2-IODO-5-METHOXYINDOL-3-YL)ETHYL]ACETAMIDE SCHEMBL163451 AKOS024458623 BN0011 D0H6YF I 1899 MolPort-003-983-480 NCGC00015552-03 SR-01000075935-3 AC1L3GZ8 CHEBI:109558 EU-0100610 Lopac-I-1899 N-Acetyl-2-iodo-5-methoxytryptamine PDSP1_001785 2-iodo-melatonin Acetamide, N-(2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl)-, (3beta)- CTK8F4316 GTPL1343 Melatonin,2-Iodo NCGC00015552-01 SR-01000075935 93515-00-5 B6428 BRD-K25649279-001-01-2 DB08190 KB-270628 N-(2-(2-Iodo-5-methoxy-1H-indol-3-yl)ethyl)acetamide NCGC00024758-01 Tocris-0737 AC1Q5P6Z FJDDSMSDZHURBJ-UHFFFAOYSA-N Lopac0_000610 n-[2-(2-iodo-5-methoxy-1h-indol-3-yl)ethyl]acetamide PDSP2_001768 acetamide,n-[2-(2-iodo-5-methoxy-1h-indol-3-yl)ethyl]- [ Show all ]
Inchi Key	FJDDSMSDZHURBJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
PubChem CID	115348
ChEMBL	CHEMBL289233
IUPHAR	1343
BindingDB	29611
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1.0 nM	PMID9804685	BindingDB,ChEMBL
Intrinsic activity	1.0 -	PMID12672242	ChEMBL
Ki	0.01 nM	PMID9618428	PDSP,BindingDB
Ki	0.01 - 0.0630958 nM	PMID12764576, PMID2991499	IUPHAR
Ki	0.013 nM	PMID11960497	ChEMBL
Ki	0.013 nM	PMID11960497	BindingDB
Ki	0.06 nM	PMID9089668	PDSP,BindingDB
Ki	0.068 nM	PMID24228714	BindingDB
Ki	0.068 nM	PMID24228714	ChEMBL
Ki	0.08 nM	Bioorg. Med. Chem. Lett., (1997) 7:18:2409	ChEMBL
Ki	0.09 nM	PMID7568007	PDSP,BindingDB
Ki	0.19 nM	PMID9618903	PDSP,BindingDB
Ki	80.0 nM	N/A	BindingDB
pRA1	1.01 -	PMID12672242	ChEMBL

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