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GLASS

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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	6-HYDROXYMELATONIN
Molecular formula	C13H16N2O3
IUPAC name	N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide
Molecular weight	248.282
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	1.2
Synonyms	Acetamide, N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)- C05643 D0S6SN HMS3261L06 LP00612 N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide NCGC00261297-01 SMR000326915 6-hydroxy melatonin Acetamide, N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]- CHEBI:2198 FT-0669728 J-014482 Melatonin, 6-hydroxy- NCGC00015495-02 PDSP1_001812 Tox21_500612 0733A77F-D227-41FD-853E-28134CB5AC46 6-Hydroxymelatonine BDBM82509 CS-W012672 H-6490 Lopac-H-0627 MLS000860057 NCGC00093987-01 SCHEMBL674970 ZINC57344 3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole Acetamide, N-(2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl)- (9CI) CCG-204701 DTXSID00176577 HMS3370G03 LS-9709 N-[2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide # OMYMRCXOJJZYKE-UHFFFAOYSA-N SR-01000075901 6-Hydroxy-N-acetyl-5-methoxytryptamine Acetamide, N-[2-(6-hydroxy-5-methoxyindol-3-yl)ethyl]- GTPL1347 KB-178583 Melatonin,6-Hydroxy NCGC00015495-03 PDSP2_001770 TV437T5077 6-OH-melatonin AC1L1CEL BRN 0483231 CTK8F7147 HMS2231I10 Lopac0_000612 N-(2-(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide NCGC00093987-02 SCHEMBL674971 5-22-12-00353 (Beilstein Handbook Reference) ACETAMIDE, N-(2-(6-HYDROXY-5-METHOXYINDOL-3-YL)ETHYL)- CCRIS 3473 EU-0100612 HY-W011956 melatonin, 6-Hydroxy NCGC00015495-01 PDSP1_001787 SR-01000075901-1 AKOS022663797 CHEMBL127421 H 0627 L024000 MFCD00037971 NCGC00015495-04 PDSP2_001795 UNII-TV437T5077 2208-41-5 6-OH-MLT [ Show all ]
Inchi Key	OMYMRCXOJJZYKE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)
PubChem CID	1864
ChEMBL	CHEMBL127421
IUPHAR	1347
BindingDB	82509
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	0.54 nM	PMID9618428	BindingDB
Ki	0.630958 - 1.25893 nM	PMID10696085, PMID9089668, PMID9618428, PMID2991499	IUPHAR
Ki	40.2 nM	PMID9089668	BindingDB

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