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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	CHEMBL323332
Molecular formula	C13H15NO3
IUPAC name	N-[2-(5-methoxy-1-benzofuran-3-yl)ethyl]acetamide
Molecular weight	233.267
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	1.9
Synonyms	N-[2-(5-Methoxy-benzofuran-3-yl)-ethyl]-acetamide BDBM50037242 D0O2GK 27404-35-9 SCHEMBL7018941 ACETAMIDE,N-[2-(5-METHOXY-3-BENZOFURANYL)- ETHYL]- N-(2-(5-methoxybenzofuran-3-yl)ethyl)acetamide 3-[2-(Acetylamino)ethyl]-5-methoxybenzofuran ZINC13474338 ACM27404359 [ Show all ]
Inchi Key	BTVRPXLAXZPZPV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H15NO3/c1-9(15)14-6-5-10-8-17-13-4-3-11(16-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
PubChem CID	10059864
ChEMBL	CHEMBL323332
IUPHAR	N/A
BindingDB	50037242
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.7 nM	PMID18372181	BindingDB,ChEMBL
Ki	0.34 nM	PMID26785296, PMID26820449	BindingDB
Ki	0.34 nM	PMID26785296, PMID26820449, PMID12061881	BindingDB,ChEMBL
pC1	3.469 -	PMID15177448	ChEMBL

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