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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	bromocriptine
Molecular formula	C32H40BrN5O5
IUPAC name	(6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular weight	654.606
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	3.8
Synonyms	Bromocriptine [USAN:INN:BAN] C06856 (5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman 13177-EP2277876A1 DSSTox_GSID_22687 13177-EP2295439A1 Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)- 13177-EP2316470A2 N-[(2R,5S,10aS,10bS)-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-8,9,10,10a-tetrahydro-5H-oxazolo[[?]]pyrrolo[[?]]pyrazin-2-yl]-bromo-methyl-[?]carboxamide 2-Bromoergokryptine Parlodel (TN) 88085-EP2305648A1 SR-01000075356 BC206491 Bromocriptin Bromocriptinum [INN-Latin] CAS-25614-03-3 (6aR,9R)-5-Bromo-N-((2R,5S,10aS,10bS)-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide D06YFA 13177-EP2287166A2 EINECS 247-128-5 13177-EP2298779A1 GTPL35 2-Bromo-alpha-ergocryptine NCGC00024584-05 Prestwick0_000121 AC1Q2716 UNII-3A64E3G5ZO Biomol-NT_000005 Bromocriptine [BAN] Bromoergocriptine (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman CCRIS 3244 13177-EP2272832A1 dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo 13177-EP2295412A1 Ergocryptine, 2-bromo-(8CI) 13177-EP2311829A1 Lopac0_000171 2-Bromoergocryptine OZVBMTJYIDMWIL-AYFBDAFISA-N 88085-EP2298415A1 SCHEMBL25297 Apo-Bromocriptine BRD-K14496212-066-04-8 Bromocriptine+ (GTP-) C32H40BrN5O5 (5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman CHEMBL493 13177-EP2280008A2 DSSTox_RID_76692 13177-EP2298731A1 Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-,(5'-alpha)- 13177-EP2316834A1 NCGC00024584-03 22260-51-1 (mesylate (salt)) Parlodel Snaptabs AC-13601 SR-01000075356-5 BDBM81993 Bromocriptina Bromocryptin (+)-Bromocriptine methanesulfonate CB-154 08Y 13177-EP2292614A1 Ergocryptine, 2-bromo- 13177-EP2311808A1 hexahydroindolo[4,3-fg]quinoline-9-carboxamide 2-Bromo-alpha-ergokryptin NCI60_001365 3A64E3G5ZO Prestwick1_000121 AKOS015961273 ZINC53683151 BPBio1_001131 Bromocriptine (USAN/INN) Bromocriptine [USAN:BAN:INN] Bromoergocryptine (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione CHEBI:3181 13177-EP2275420A1 DSSTox_CID_2687 13177-EP2295413A1 Ergoset 13177-EP2311837A1 LS-64540 2-Bromoergocryptine Methanesulfonate Parlodel 88085-EP2298742A1 SPBio_002101 Bagren Bromergocryptine Bromocriptinum Carboprost Methylate,(S) (6aR,9R)-5-bromo-N-((2R,5S,10aS,10bS)- D03165 13177-EP2287165A2 DTXSID1022687 13177-EP2298738A1 Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)- 2-Bromo-12'-hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotamin-3',6',18-trione NCGC00024584-04 25614-03-3 PDSP2_001500 AC1L1KXS Tox21_110907 BIDD:GT0464 Bromocriptina [INN-Spanish] Bromocryptine (4R,7R)-10-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0;{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0;{2,7}.0;{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide CCG-204266 10b-hydroxy-5-isobutyl-2-isopropyl-3,6- DB01200 13177-EP2292620A2 Ergocryptine, 2-bromo- (8CI) 13177-EP2311818A1 J-016067 2-Bromo-alpha-ergokryptine NSC169774 Prestwick2_000121 Alti-Bromocriptine [2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9- BRD-K14496212-001-01-1 Bromocriptine methanesulfonate [ Show all ]
Inchi Key	OZVBMTJYIDMWIL-AYFBDAFISA-N
Inchi ID	InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
PubChem CID	31101
ChEMBL	CHEMBL493
IUPHAR	35
BindingDB	81993
DrugBank	DB01200
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	22.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	10.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	31.6228 nM	PMID8522988	IUPHAR
Ki	33.0 nM	PMID8522988	BindingDB
Ki	>50.0 nM	PMID15771424	ChEMBL

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