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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 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	CHEMBL1097496
Molecular formula	C30H34N2O5
IUPAC name	N-[2-[7-[4-[[3-(2-acetamidoethyl)-1-benzofuran-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide
Molecular weight	502.611
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	5.1
Synonyms	SCHEMBL7014411 BDBM50316702 N-[2-(7-{4-[3-(2-acetylaminoethyl)benzofuran-5-yloxy]butoxy}naphthalen-1-yl)ethyl]-acetamide
Inchi Key	BIXNYPIXYPNFDG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C30H34N2O5/c1-21(33)31-14-12-24-7-5-6-23-8-9-26(18-28(23)24)35-16-3-4-17-36-27-10-11-30-29(19-27)25(20-37-30)13-15-32-22(2)34/h5-11,18-20H,3-4,12-17H2,1-2H3,(H,31,33)(H,32,34)
PubChem CID	9870683
ChEMBL	CHEMBL1097496
IUPHAR	N/A
BindingDB	50316702
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	<1e-05 nM	PMID20444610	ChEMBL
EC50	<1.0 nM	PMID20444610	BindingDB
Imax	92.6 %	PMID20444610	ChEMBL
Kb	160.0 nM	PMID20444610	ChEMBL
Ki	13.9 nM	PMID20444610	ChEMBL
Ki	14.0 nM	PMID20444610	BindingDB

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