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GLASS

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GPCR

Name	5-hydroxytryptamine receptor 2C
Species	Homo sapiens (Human)
Gene	HTR2C
Synonym	Serotonin receptor 2C serotonin 1c receptor 5-HT1C 5-HT2C 5-HT-2C 5-HT2C receptor 5-HTR2C 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled 5-hydroxytryptamine receptor 1C HTR1C 5-HT-1C [ Show all ]
Disease	Pain Sleep initiation and maintenance disorders; Primary insomnia; Schizophrenia Unspecified Depression Drug abuse Generalized anxiety disorder; Major depressive disorder Major depressive disorder Metabolic disorders Psychotic disorders Mood disorder Neurological disease Obesity Obesity; Diabetes Migraine headaches Anxiety disorder Alcohol use disorders Aggressive non-hodgkin's lymphoma [ Show all ]
Length	458
Amino acid sequence	MVNLRNAVHSFLVHLIGLLVWQCDISVSPVAAIVTDIFNTSDGGRFKFPDGVQNWPALSIVIIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDEEKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYCLTIYVLRRQALMLLHGHTEEPPGLSLDFLKCCKRNTAEEENSANPNQDQNARRRKKKERRPRGTMQAINNERKASKVLGIVFFVFLIMWCPFFITNILSVLCEKSCNQKLMEKLLNVFVWIGYVCSGINPLVYTLFNKIYRRAFSNYLRCNYKVEKKPPVRQIPRVAATALSGRELNVNIYRHTNEPVIEKASDNEPGIEMQVENLELPVNPSSVVSERISSV
UniProt	P28335
Protein Data Bank	6bqg, 6bqh
GPCR-HGmod model	P28335
3D structure model	This structure is from PDB ID 6bqg.
BioLiP	BL0404805, BL0404806
Therapeutic Target Database	T83813
ChEMBL	CHEMBL225
IUPHAR	8
DrugBank	BE0004957, BE0004881, BE0000533

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	Sulfamide, N'-[(8a)-1,6-dimethylergolin-8-yl]-N,N-dimethyl- 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 UNII-SML95FK06I 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 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 Tox21_112023 3-(1,6-Dimethyl-8alpha-ergolinyl)-1,1-dimethylsulfamid AC1L2AKM CHEBI:73378 DSSTox_CID_26324 Mesulergina [INN-Spanish] NCGC00163168-01 ZINC4216874 (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 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 Tox21_112023_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 1,6-dimethyl-8a-(n,n-dimethylsulfamoylamino)ergoline 64795-35-3 BPBio1_001398 CQ 32085 GTPL206 Mesulerginum [INN-Latin] 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	0.501187 - 1.99526 nM	PMID12527336, PMID15322733, PMID15107597	IUPHAR
Ki	0.92 nM	PMID12519065	ChEMBL
Ki	1.12 nM	PMID11882920	BindingDB
Ki	1.5 nM	PMID3543362	ChEMBL
Ki	1.69 nM	PMID9225287	BindingDB
Ki	1.8 nM	PMID24878269	BindingDB
Ki	1.82 nM	PMID24878269	ChEMBL
Ki	1.995 nM	Bioorg. Med. Chem. Lett., (1996) 6:22:2687	ChEMBL
Ki	2.0 nM	N/A	BindingDB
Ki	48.5 nM	PMID8510008	BindingDB

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