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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	2-Iodomelatonin
Molecular formula	C13H15IN2O2
IUPAC name	N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
Molecular weight	358.179
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	2.3
Synonyms	MolPort-003-983-480 NCGC00015552-03 SR-01000075935-3 AC1L3GZ8 BN0011 D0H6YF I 1899 Lopac-I-1899 N-Acetyl-2-iodo-5-methoxytryptamine PDSP1_001785 2-iodo-melatonin Acetamide, N-(2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl)-, (3beta)- CHEBI:109558 EU-0100610 Melatonin,2-Iodo NCGC00015552-01 SR-01000075935 93515-00-5 B6428 CTK8F4316 GTPL1343 N-(2-(2-Iodo-5-methoxy-1H-indol-3-yl)ethyl)acetamide NCGC00024758-01 Tocris-0737 AC1Q5P6Z BRD-K25649279-001-01-2 DB08190 KB-270628 Lopac0_000610 n-[2-(2-iodo-5-methoxy-1h-indol-3-yl)ethyl]acetamide PDSP2_001768 acetamide,n-[2-(2-iodo-5-methoxy-1h-indol-3-yl)ethyl]- FJDDSMSDZHURBJ-UHFFFAOYSA-N ML2 NCGC00015552-02 SR-01000075935-1 A15343 BDBM29611 D08VEJ HMS3266P03 N-acetyl-2-iodo-5-methoxytriptamine NCGC00024758-02 ZINC2516056 2-I-MLT Acetamide, N-(2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl)- CCG-204699 DTXSID30239462 L000060 LS-9790 N-[2-(2-IODO-5-METHOXYINDOL-3-YL)ETHYL]ACETAMIDE SCHEMBL163451 AKOS024458623 CHEMBL289233 FT-0737435 [ Show all ]
Inchi Key	FJDDSMSDZHURBJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
PubChem CID	115348
ChEMBL	CHEMBL289233
IUPHAR	1343
BindingDB	29611
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Intrinsic activity	1.02 -	PMID12672242	ChEMBL
Ki	0.01 nM	PMID7946354	BindingDB
Ki	0.03 nM	PMID9618428	BindingDB
Ki	0.05 nM	PMID9618428, PMID10455277	PDSP,BindingDB
Ki	0.0501187 - 0.199526 nM	PMID12764576, PMID9089668, PMID9618428, PMID2991499	IUPHAR
Ki	0.15 nM	Bioorg. Med. Chem. Lett., (1997) 7:18:2409	ChEMBL
Ki	0.16 nM	PMID11960497	BindingDB
Ki	0.16 nM	PMID11960497	ChEMBL
Ki	0.17 nM	PMID7568007	PDSP,BindingDB
Ki	0.22 nM	PMID24228714, PMID9089668	PDSP,BindingDB,ChEMBL
Ki	0.22 nM	PMID24228714	BindingDB
Ki	0.24 nM	PMID9618903	PDSP,BindingDB
Ki	150.0 nM	N/A	BindingDB
pRA2	0.86 -	PMID12672242	ChEMBL

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