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GPCR

Name	5-hydroxytryptamine receptor 6
Species	Homo sapiens (Human)
Gene	HTR6
Synonym	5-HT6 receptor 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled 5-HT-6 serotonin receptor 6 ST-B17 5-HT6 [ Show all ]
Disease	Schizophrenia Obesity Neurological disease Neurodegenerative disease Emesis Cognitive disorders Unspecified Anxiety disorder Alzheimer disease; Dementia Alzheimer disease; Anxiety disorder Alzheimer disease [ Show all ]
Length	440
Amino acid sequence	MVPEPGPTANSTPAWGAGPPSAPGGSGWVAAALCVVIALTAAANSLLIALICTQPALRNTSNFFLVSLFTSDLMVGLVVMPPAMLNALYGRWVLARGLCLLWTAFDVMCCSASILNLCLISLDRYLLILSPLRYKLRMTPLRALALVLGAWSLAALASFLPLLLGWHELGHARPPVPGQCRLLASLPFVLVASGLTFFLPSGAICFTYCRILLAARKQAVQVASLTTGMASQASETLQVPRTPRPGVESADSRRLATKHSRKALKASLTLGILLGMFFVTWLPFFVANIVQAVCDCISPGLFDVLTWLGYCNSTMNPIIYPLFMRDFKRALGRFLPCPRCPRERQASLASPSLRTSHSGPRPGLSLQQVLPLPLPPDSDSDSDAGSGGSSGLRLTAQLLLPGEATQDPPLPTRAAAAVNFFNIDPAEPELRPHPLGIPTN
UniProt	P50406
Protein Data Bank	N/A
GPCR-HGmod model	P50406
3D structure model	This predicted structure model is from GPCR-EXP P50406.
BioLiP	N/A
Therapeutic Target Database	T16691
ChEMBL	CHEMBL3371
IUPHAR	11
DrugBank	BE0000945

Ligand

Name	Mesulergine
Molecular formula	C18H26N4O2S
IUPAC name	(6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
Molecular weight	362.492
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	1.4
Synonyms	1H-imidazo[4,5-c]pyridine derivative 72786-12-0 (mono-hydrochloride) BRD-K91336023-001-01-4 CTK2F7769 HMS2089G12 N''-4,7-Dimethyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-9-yl)-N''-,N''-dimethyl-sulphonediamine SR-05000001430 3-(1,6-Dimethyl-8alpha-ergolinyl)-1,1-dimethylsulfamid AC1L2AKM CHEBI:73378 DSSTox_CID_26324 Mesulergina [INN-Spanish] NCGC00163168-01 Tox21_112023 (6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline Biomol-NT_000077 ChEMBL_10959 DTXSID3046324 Mesulerginum SCHEMBL292175 ZINC4216874 9-N,N-dimethylsulfamide-4,7-dimethyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline C18H26N4O2S CU-32085 LS-147708 N'-(1,6-Dimethylergolin-8alpha-yl)-N,N-dimethylsulfamide SR-05000001430-1 4,7-dimethyl-(6aR,9S,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-amino-N,N-dimethyl sulfonamide AC1Q6V4R DSSTox_GSID_46324 NCGC00163168-02 Tox21_112023_1 1,6-dimethyl-8a-(n,n-dimethylsulfamoylamino)ergoline 64795-35-3 BPBio1_001398 CQ 32085 GTPL206 Mesulerginum [INN-Latin] SML95FK06I 2N-[4,7-dimethyl-(6aR,9S,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]-2-dimethylaminosulfonamide AB01275438-01 CAS-64795-35-3 D0K5NZ Mesulergina N'-[(8alpha)-1,6-dimethylergolin-8-yl]-N,N-dimethylsulfuric diamide Sulfamide, N'-[(8a)-1,6-dimethylergolin-8-yl]-N,N-dimethyl- 4,7-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-amine-sulfonamide BDBM50024204 CHEMBL12314 DSSTox_RID_81540 Mesulergine [INN] NCGC00163168-03 UNII-SML95FK06I [ Show all ]
Inchi Key	JLVHTNZNKOSCNB-YSVLISHTSA-N
Inchi ID	InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1
PubChem CID	68848
ChEMBL	CHEMBL12314
IUPHAR	206
BindingDB	50024204
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	776.0 nM	PMID24878269	BindingDB,ChEMBL
Ki	776.25 nM	PMID24878269	ChEMBL
Ki	1720.0 nM	PMID8226867	BindingDB
Ki	1995.26 - 3981.07 nM	PMID8522988, PMID9730917, PMID9284367	IUPHAR
Ki	3800.0 nM	PMID8522988	BindingDB

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