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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	6-CHLOROMELATONIN
Molecular formula	C13H15ClN2O2
IUPAC name	N-[2-(6-chloro-5-methoxy-1H-indol-3-yl)ethyl]acetamide
Molecular weight	266.725
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	2.2
Synonyms	AC1L1CE9 C 0331 EU-0100178 Lopac0_000178 N-Acetyl-6-chloro-5-methoxytryptamine NCGC00015203-03 NCGC00260863-01 SR-01000075735-3 AKOS024458157 HMS3260D17 LUINDDOUWHRIPW-UHFFFAOYSA-N N-[2-(6-Chloro-5-methoxy-1H-indol-3-yl)-ethyl]-acetamide(6-Chloromelatonin) NCGC00015203-06 SCHEMBL677517 ZB002048 6-Cl-MLT BRD-K34663752-001-02-6 D0B8PD L000082 MolPort-004-964-764 NCGC00015203-01 NCGC00024593-03 SR-01000075735 AC1Q3LDV CCG-204273 GTPL1346 LP00178 N-[2-(5-Methoxy-6-chloroindol-3-yl)ethyl]acetamide NCGC00015203-04 PDSP1_001786 Tocris-0443 ZINC57237 B6307 CHEMBL34730 HMS3266A08 melatonin, 6-Chloro n-[2-(6-chloro-5-methoxy-1h-indol-3-yl)ethyl]acetamide NCGC00024593-01 SCHEMBL677518 63762-74-3 BRN 0410191 DTXSID30213202 Lopac-C-0331 N-(2-(6-Chloro-5-methoxy-1H-indol-3-yl)ethyl)acetamide NCGC00015203-02 NCGC00024593-04 SR-01000075735-1 Acetamide, N-(2-(6-chloro-5-methoxy-1H-indol-3-yl)ethyl)- CHEBI:109545 HMS2234G13 LS-8570 N-[2-(6-Chloro-5-methoxy-1H-indol-3-yl)-ethyl]-acetamide NCGC00015203-05 PDSP2_001769 Tox21_500178 6-Cl-melatonin BDBM50043289 CTK8F7109 HMS3374G08 MLS002153444 N-[2-(6-CHLORO-5-METHOXYINDOL-3-YL)ETHYL]ACETAMIDE NCGC00024593-02 SMR001230810 [ Show all ]
Inchi Key	LUINDDOUWHRIPW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H15ClN2O2/c1-8(17)15-4-3-9-7-16-12-6-11(14)13(18-2)5-10(9)12/h5-7,16H,3-4H2,1-2H3,(H,15,17)
PubChem CID	1858
ChEMBL	CHEMBL34730
IUPHAR	1346
BindingDB	50043289
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	1.0 -	PMID12672242	ChEMBL
Ki	0.14 nM	PMID9618428	PDSP,BindingDB
Ki	0.158489 - 0.398108 nM	PMID12764576, PMID9089668, PMID9618428, PMID2991499	IUPHAR
Ki	0.2 nM	PMID24228714, PMID9089668	PDSP,ChEMBL
Ki	0.2 nM	PMID24228714	BindingDB
Ki	0.23 nM	PMID10455277	PDSP,BindingDB
Ki	0.66 nM	PMID7568007	PDSP,BindingDB
Ki	2.0 nM	PMID7946354	BindingDB
Ki	2.69 nM	PMID9618428	BindingDB

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