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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.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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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	17994-17-1
Molecular formula	C12H14N2O2
IUPAC name	1-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]ethanone
Molecular weight	218.256
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	0.8
Synonyms	CTK4D7436 SCHEMBL4341029 1H-Indol-5-ol, 1-acetyl-3-(2-aminoethyl)- FT-0629615 AC1Q5KHC BDBM82271 NSC92535 1-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]ethanone DTXSID40293833 TR-003460 Indol-5-ol, 1-acetyl-3-(2-aminoethyl)- 1-(3-(2-Aminoethyl)-5-hydroxy-1H-indol-1-yl)ethanone ACM17994171 CAS_260803 NSC_260803 Ethanone,1-[3-(2-aminoethyl)-5-hydroxy-1H-indol-1-yl]- ZINC1598249 AC1L63WS AKOS030573918 NSC-92535 1-[3-(2-aminoethyl)-5-hydroxy-indol-1-yl]ethanone [ Show all ]
Inchi Key	AZRQSPSPOGVDRQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H14N2O2/c1-8(15)14-7-9(4-5-13)11-6-10(16)2-3-12(11)14/h2-3,6-7,16H,4-5,13H2,1H3
PubChem CID	260803
ChEMBL	N/A
IUPHAR	N/A
BindingDB	82271
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	170.0 nM	PMID7946354	BindingDB
Ki	595.0 nM	PMID7568007	PDSP,BindingDB

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