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GPCR

Name	5-hydroxytryptamine receptor 1B
Species	Homo sapiens (Human)
Gene	HTR1B
Synonym	5-HT1B receptor 5-HT-1B 5-HT-1D-beta 5-HT1B Serotonin 1D beta receptor HTR1D2 5-HT1B serotonin receptor 5-HT1DB 5-HT1Dbeta 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled serotonin receptor 1B S12 [ Show all ]
Disease	Chronic schizophrenics Major depressive disorder Migraine headaches Mood disorder Psychotic disorders Anxiety disorder [ Show all ]
Length	390
Amino acid sequence	MEEPGAQCAPPPPAGSETWVPQANLSSAPSQNCSAKDYIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASILHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFFWRQAKAEEEVSECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEARSRILKQTPNRTGKRLTRAQLITDSPGSTSSVTSINSRVPDVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHLAIFDFFTWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTS
UniProt	P28222
Protein Data Bank	4iar, 6g79, 5v54
GPCR-HGmod model	P28222
3D structure model	This structure is from PDB ID 4iar.
BioLiP	BL0239857, BL0403524,BL0403525, BL0417722
Therapeutic Target Database	T07806
ChEMBL	CHEMBL1898
IUPHAR	2
DrugBank	BE0000797

Ligand

Name	ERGOTAMINE
Molecular formula	C33H35N5O5
IUPAC name	(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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	581.673
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.0
Synonyms	Ergotamina [INN-Spanish] Ergotamine tartrate, Avetol, Cornutamin, Ergam, Ergotartrate ERM HSDB 4076 Neo-ergotin 1080650-16-3 TX-012337 98260-30-1 CHEBI:64318 DB00696 Ergostat Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)- ERGOTAMINE (SEE ALSO: ERGOTAMINE TARTRATE (CAS 379-79-3)) Ergotamine, tartrate (2:1) (salt) (8CI) Femergin Lingran (5''alpha)-12''-hydroxy-2''-methyl-5''-(phenylmethyl)ergotoman-3'',6'',18-trione Rigetamin 12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione ZINC52955754 AKOS015896505 Cornutamin Ergam Ergotamin ergotamine tartrate Ergotartrate Gynergen Migretamine (5'alpha)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione Secupan BRN 0078890 D07906 Ergomar (TN) Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'-alpha)- Ergotamine [INN:BAN] ETIN I06-2464 (4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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 NSC 95090 113-15-5 UNII-PR834Q503T AB01275473-01 DTXSID9043774 Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt) Ergotamine bitartrate ergotaminum Gotamine tartrate LS-564 (5''alpha)-5''-benzyl-12''-hydroxy-2''-methyl-3'',6'',18-trioxoergotaman SCHEMBL1483 Avetol Cornutamine Ergate Ergotamina Ergotamine tartrate (VAN) Ergoton-A HMS2089H22 N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxo-8,9,10,10a-tetrahydro-5H-oxazolo[[?]]pyrrolo[[?]]pyrazin-2-yl]-methyl-[?]carboxamide (5'alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman Temigran 6915-20-4 C33H35N5O5 Ergonsvine Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'-alpha)-(9CI) Ergotamine (INN) Ergotamine, tartrate (2:1) Exmigra Lingraine (4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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 PR834Q503T 12''-hydroxy-2''-methyl-5''alpha-(phenylmethyl)ergotaman-3'',6'',18-trione Wigrettes AC1L1QJJ CHEMBL442 EINECS 204-023-9 Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5alpha)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) Ergotamine hemitartrate Ergotaminum [INN-Latin] GTPL149 Medihaler ergotamine (5'A)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman 2,3-dihydroxybutanedioate(2:1) Secagyn 379-79-3 (2:1 tartrate salt) BDBM50027065 D01TSI Ergomar [ Show all ]
Inchi Key	XCGSFFUVFURLIX-VFGNJEKYSA-N
Inchi ID	InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
PubChem CID	8223
ChEMBL	CHEMBL442
IUPHAR	149
BindingDB	50027065
DrugBank	DB00696
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
Ki	2.1 nM	PMID21982496	BindingDB,ChEMBL
Ki	3.02 nM	PMID24365159	ChEMBL
Ki	3.1 nM	PMID24365159	ChEMBL

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