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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.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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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	17994-17-1
Molecular formula	C12H14N2O2
IUPAC name	1-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]ethanone
Molecular weight	218.256
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	0.8
Synonyms	1-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]ethanone BDBM82271 NSC92535 DTXSID40293833 TR-003460 1-(3-(2-Aminoethyl)-5-hydroxy-1H-indol-1-yl)ethanone ACM17994171 Indol-5-ol, 1-acetyl-3-(2-aminoethyl)- CAS_260803 NSC_260803 AC1L63WS Ethanone,1-[3-(2-aminoethyl)-5-hydroxy-1H-indol-1-yl]- ZINC1598249 1-[3-(2-aminoethyl)-5-hydroxy-indol-1-yl]ethanone AKOS030573918 NSC-92535 1H-Indol-5-ol, 1-acetyl-3-(2-aminoethyl)- CTK4D7436 SCHEMBL4341029 AC1Q5KHC FT-0629615 [ Show all ]
Inchi Key	AZRQSPSPOGVDRQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H14N2O2/c1-8(15)14-7-9(4-5-13)11-6-10(16)2-3-12(11)14/h2-3,6-7,16H,4-5,13H2,1H3
PubChem CID	260803
ChEMBL	N/A
IUPHAR	N/A
BindingDB	82271
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	484.0 nM	PMID9647472	PDSP,BindingDB
Ki	489.77 nM	PMID9733487	PDSP,BindingDB
Ki	986.0 nM	PMID7568007	PDSP,BindingDB

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