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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	IIK7
Molecular formula	C22H24N2O2
IUPAC name	N-[2-(2-methoxy-6H-isoindolo[2,1-a]indol-11-yl)ethyl]butanamide
Molecular weight	348.446
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	3.7
Synonyms	N-[2-(2-methoxy-6H-isoindolo[2,1-a]indol-11-yl)ethyl]butanamide SR-01000075939 NCGC00015557-02 D01SNS Lopac-I-5531 N-Butanoyl 2-(9-methoxy-6H-isoindolo[2,1-a]indol-11-yl)ethanamine NCGC00094053-02 BDBM50086013 I 5531 N-[2-(2-methoxy-6H-isoindolo[2,3-a]indol-11-yl)ethyl]butanamide SR-01000075939-1 CHEMBL10009 IIK7, solid Lopac0_000701 NCGC00015557-03 EU-0100701 N-[2-(2-Methoxy-6H-isoindolo[2,1-a]indol-11-yl)-ethyl]-butyramide SCHEMBL19612546 CCG-204786 IIK-7 NCGC00015557-01 ZINC2510569 CTK8G0268 L000306 N-Butanoyl 2-(9-methoxy-6H-iso-indolo[2,1-a]indol-11-yl)-ethan-amine NCGC00094053-01 AC1N5IDZ GTPL1350 [ Show all ]
Inchi Key	RQYIUGOJQFWLAZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H24N2O2/c1-3-6-21(25)23-12-11-18-19-13-16(26-2)9-10-20(19)24-14-15-7-4-5-8-17(15)22(18)24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,25)
PubChem CID	4172142
ChEMBL	CHEMBL10009
IUPHAR	1350
BindingDB	50086013
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	4.47 nM	PMID10737738	BindingDB
Ki	4.47 nM	PMID24228714, PMID10737738	ChEMBL
Ki	4.5 nM	PMID24228714	BindingDB
Ki	5.01187 nM	PMID10737738	IUPHAR
pRA1	-0.83 -	PMID12672242	ChEMBL

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