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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	DH 97
Molecular formula	C22H26N2O
IUPAC name	N-[2-(2-benzyl-1H-indol-3-yl)ethyl]pentanamide
Molecular weight	334.463
Hydrogen bond acceptor	1
Hydrogen bond donor	2
XlogP	4.9
Synonyms	J-019556 NCGC00025049-01 ACM343263956 CTK8E7620 N-(2-(2-Benzyl-1H-indol-3-yl)ethyl)pentanamide SCHEMBL1626901 220339-00-4 BN0182 DH97 GTPL3366 N-[2-(2-benzyl-1H-indol-3-yl)ethyl]pentanamide Tocris-1218 Luzindole,N-pentanoyl NCGC00025049-02 AKOS024456472 D0XX9Y DTXSID90392749 N-pentanoyl 2-benzyltryptamine SR-01000597373 BRD-K06014311-001-01-2 HMS3267D11 N-[2-(2-Benzyl-1H-indole-3-yl)ethyl]pentanamide ZINC2581407 AC1MRF3Z CHEMBL1327247 MolPort-003-983-554 RT-012298 BDBM85384 FT-0763744 N-Pentanoyl-2-benzyltryptamine SR-01000597373-1 343263-95-6 CHEBI:92107 [ Show all ]
Inchi Key	HDOIPCLEKCEANF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H26N2O/c1-2-3-13-22(25)23-15-14-19-18-11-7-8-12-20(18)24-21(19)16-17-9-5-4-6-10-17/h4-12,24H,2-3,13-16H2,1H3,(H,23,25)
PubChem CID	3467177
ChEMBL	CHEMBL1327247
IUPHAR	3366
BindingDB	85384
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	831.76 nM	PMID9840420	BindingDB

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