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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.
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GPCR

Name	Melatonin receptor type 1B
Species	Homo sapiens (Human)
Gene	MTNR1B
Synonym	MT2 receptor mel1b receptor Mel-1B-R
Disease	Epilepsy
Length	362
Amino acid sequence	MSENGSFANCCEAGGWAVRPGWSGAGSARPSRTPRPPWVAPALSAVLIVTTAVDVVGNLLVILSVLRNRKLRNAGNLFLVSLALADLVVAFYPYPLILVAIFYDGWALGEEHCKASAFVMGLSVIGSVFNITAIAINRYCYICHSMAYHRIYRRWHTPLHICLIWLLTVVALLPNFFVGSLEYDPRIYSCTFIQTASTQYTAAVVVIHFLLPIAVVSFCYLRIWVLVLQARRKAKPESRLCLKPSDLRSFLTMFVVFVIFAICWAPLNCIGLAVAINPQEMAPQIPEGLFVTSYLLAYFNSCLNAIVYGLLNQNFRREYKRILLALWNPRHCIQDASKGSHAEGLQSPAPPIIGVQHQADAL
UniProt	P49286
Protein Data Bank	N/A
GPCR-HGmod model	P49286
3D structure model	This predicted structure model is from GPCR-EXP P49286.
BioLiP	N/A
Therapeutic Target Database	T48268
ChEMBL	CHEMBL1946
IUPHAR	288
DrugBank	BE0000327

Ligand

Name	CHEMBL14453
Molecular formula	C32H36N2O4
IUPAC name	N-[2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl]acetamide
Molecular weight	512.65
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	5.9
Synonyms	SCHEMBL7015269 N,N''-(2,2''-(7,7''-(butane-1,4-diylbis(oxy))bis(naphthalene-7,1-diyl))bis(ethane-2,1-diyl))diacetamide BDBM50125757 S 26284 D06AUM N-[2-(7-{4-[8-(2-Acetylamino-ethyl)-naphthalen-2-yloxy]-butoxy}-naphthalen-1-yl)-ethyl]-acetamide S26284 GTPL1355 N-[2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl]acetamide [ Show all ]
Inchi Key	AGGOYESCDGTCOY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C32H36N2O4/c1-23(35)33-17-15-27-9-5-7-25-11-13-29(21-31(25)27)37-19-3-4-20-38-30-14-12-26-8-6-10-28(32(26)22-30)16-18-34-24(2)36/h5-14,21-22H,3-4,15-20H2,1-2H3,(H,33,35)(H,34,36)
PubChem CID	9806449
ChEMBL	CHEMBL14453
IUPHAR	1355
BindingDB	50125757
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
EC50	405.0 nM	PMID20444610	BindingDB,ChEMBL
Emax	39.0 %	PMID20444610	ChEMBL
Imax	80.0 %	PMID20444610	ChEMBL
Kb	29.0 nM	PMID20444610	ChEMBL
Ki	63.0957 - 158.489 nM	PMID12764576	IUPHAR
Ki	72.7 nM	PMID12646022, PMID20444610	BindingDB,ChEMBL
Ki	73.0 nM	PMID24228714, PMID20444610	BindingDB
Ki	73.2 nM	PMID24228714, MedChemComm, (2015) 6:7:1340	ChEMBL
Ki	167.0 nM	PMID24228714	BindingDB,ChEMBL

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