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GLASS

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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	IIK7
Molecular formula	C22H24N2O2
IUPAC name	N-[2-(2-methoxy-6H-isoindolo[2,1-a]indol-11-yl)ethyl]butanamide
Molecular weight	348.446
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	3.7
Synonyms	EU-0100701 Lopac0_000701 NCGC00015557-03 IIK-7 N-[2-(2-Methoxy-6H-isoindolo[2,1-a]indol-11-yl)-ethyl]-butyramide SCHEMBL19612546 CCG-204786 L000306 NCGC00015557-01 ZINC2510569 CTK8G0268 GTPL1350 N-Butanoyl 2-(9-methoxy-6H-iso-indolo[2,1-a]indol-11-yl)-ethan-amine NCGC00094053-01 AC1N5IDZ N-[2-(2-methoxy-6H-isoindolo[2,1-a]indol-11-yl)ethyl]butanamide SR-01000075939 Lopac-I-5531 NCGC00015557-02 D01SNS I 5531 N-Butanoyl 2-(9-methoxy-6H-isoindolo[2,1-a]indol-11-yl)ethanamine NCGC00094053-02 BDBM50086013 IIK7, solid N-[2-(2-methoxy-6H-isoindolo[2,3-a]indol-11-yl)ethyl]butanamide SR-01000075939-1 CHEMBL10009 [ Show all ]
Inchi Key	RQYIUGOJQFWLAZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H24N2O2/c1-3-6-21(25)23-12-11-18-19-13-16(26-2)9-10-20(19)24-14-15-7-4-5-8-17(15)22(18)24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,25)
PubChem CID	4172142
ChEMBL	CHEMBL10009
IUPHAR	1350
BindingDB	50086013
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	0.05 nM	PMID10737738, PMID10420436	IUPHAR
Ki	0.05 nM	PMID24228714, PMID10737738	BindingDB,ChEMBL
Ki	0.05 nM	PMID24228714	BindingDB
pRA2	0.82 -	PMID12672242	ChEMBL

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