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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	pergolide
Molecular formula	C19H26N2S
IUPAC name	(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Molecular weight	314.491
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	4.2
Synonyms	SBI-0050957.P003 AJ-45611 Spectrum_001647 BPBio1_001211 [2-(1H-Indol-4-yl)-ethyl]-methyl-amine CC-33590 D04JCN HMS2089C18 KBioGR_001409 NCGC00017366-03 (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene NINDS_000442 Pergolidum 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline(pergolide) AB00053740-13 SPBio_002449 BDBM50017543 ST057534 BRD-K60770992-066-15-1 CHEMBL1275 DB01186 KBio1_000442 LS-64479 NCGC00017366-06 (6aR,9R,10aR)-9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline Pergolida [INN-Spanish] Permax (TN) Prestwick2_000295 AC1L2IT3 Spectrum4_000835 Biomol-NT_000025 YEHCICAEULNIGD-MZMPZRCHSA-N C-19410 cid_47811 Ergoline, 8-((methylthio)methyl)-6-propyl-, (8beta)- KBio2_007263 LY-127809 NCGC00142538-02 104P221 Pergolide Methanesulfonate 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-7-ium(Pergolide) SCHEMBL26921 AN-599 SR-01000721840 BRD-K60770992-001-01-8 CCG-205064 D08339 IDI1_000442 KBioSS_002127 NCGC00017366-04 (6aR,9R,10aR)-9-(Methylthiomethyl)-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline P2200 5-Bromo-7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide Pergolidum [INN-Latin] 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline, mesylate (Pergolide) AB00053740_14 Spectrum2_001970 BDBM50028421 TNP00315 BSPBio_000230 DivK1c_000442 KBio2_002127 LY 141B NCGC00017366-10 (8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline 66104-22-1 Prestwick0_000295 Prestwick3_000295 AC1Q7DT2 Spectrum5_001649 BPBio1_000254 ZINC3786466 C07425 D-8beta-[(Methylthio)methyl]-6-propylergoline GTPL48 KBio3_002656 NCGC00017366-02 (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0;{2,7}.0;{12,16}]hexadeca-1(16),9,12,14-tetraene NCGC00142538-03 24MJ822NZ9 Pergolide [INN:BAN] 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline SPBio_002099 BCP18331 SR-01000721840-8 BRD-K60770992-066-05-2 CHEBI:63617 InChI=1/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s Lopac0_000984 NCGC00017366-05 (6aR,9R,10aR)-9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-7-ium Pergolida Permax 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline; compound with methanesulfonic acid AB00053740_15 Spectrum3_001588 BIDD:GT0177 UNII-24MJ822NZ9 BSPBio_003156 CHEMBL531 DTXSID2023438 KBio2_004695 LY-127,809 NCGC00142538-01 (8beta)-8-[(methylthio)methyl]-6-propylergoline Pergolide (INN) 66104-23-2 (mesylate) Prestwick1_000295 [ Show all ]
Inchi Key	YEHCICAEULNIGD-MZMPZRCHSA-N
Inchi ID	InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
PubChem CID	47811
ChEMBL	CHEMBL531
IUPHAR	48
BindingDB	50028421, 50017543
DrugBank	DB01186
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
Activity	<75.0 %	None	ChEMBL
EC50	218.78 nM	None	ChEMBL
IC50	379.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	199.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	295.12 nM	PMID12388666	BindingDB
Ki	316.228 nM	PMID12388666	IUPHAR

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