Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	5-hydroxytryptamine receptor 1B
Species	Rattus norvegicus (Rat)
Gene	Htr1b
Synonym	HTR1D2 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled 5-HT1Dbeta 5-HT1DB 5-HT1B serotonin receptor 5-HT1B receptor 5-HT1B 5-HT-1B Serotonin receptor 1B [ Show all ]
Disease	N/A for non-human GPCRs
Length	386
Amino acid sequence	MEEQGIQCAPPPPATSQTGVPLANLSHNCSADDYIYQDSIALPWKVLLVALLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASIMHLCVIALDRYWAITDAVDYSAKRTPKRAAIMIVLVWVFSISISLPPFFWRQAKAEEEVLDCFVNTDHVLYTVYSTVGAFYLPTLLLIALYGRIYVEARSRILKQTPNKTGKRLTRAQLITDSPGSTSSVTSINSRVPEVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHMAIFDFFNWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTG
UniProt	P28564
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL3459
IUPHAR	2
DrugBank	N/A

Ligand

Name	methysergide
Molecular formula	C21H27N3O2
IUPAC name	(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
Molecular weight	353.466
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	2.3
Synonyms	SCHEMBL41843 47478-64-8 ZINC53151228 BDBM50031942 CAS-361-37-5 Deseril DSSTox_GSID_23307 GTPL134 Methylmethylergonovine (6aR,9R)-4,7-Dimethyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((S)-1-hydroxymethyl-propyl)-amide Metisergide (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-2-butenedioic acid NCGC00024027-05 1-Methylmethylergonovine 2016-33-3 Tox21_110895_1 9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8-carboxamide BRD-K35941380-001-01-7 Desernyl EINECS 206-644-0 HSDB 3237 Methysergide (USAN/INN) (6aR,9R)-4,7-dimethyl-N-[(2S)-1-oxidanylbutan-2-yl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid Metisergido [INN-Spanish] (8beta)-N-[(1S)-1-(hydroxymethyl)propyl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide NCGC00024027-08 Sansert (TN) 361-37-5 UNII-XZA9HY6Z98 AC1L1TKV C07199 D02357 Dimethylergometrin Ergoline-8-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethyl-, (8beta)- Lysergamide, N-(1-(hydroxymethyl)propyl)-1-methyl-, D- (4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide Methysergidum (6aR,9R)-N-[(1S)-1-(hydroxymethyl)propyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide N-(alpha-(Hydroxymethyl)propyl)-1-methyl-dextro-lysergamide 1-Methyl-dextro-lysergic acid (+)-1-hydroxy-2-butylamide SMR000058483 Biomol-NT_000155 CCG-204945 Deseril (TN) DSSTox_RID_76968 H8J Methysergid (6aR,9R)-4,7-dimethyl-N-[(1S)-1-methylolpropyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;maleate Metisergide [DCIT] (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acid NCGC00024027-06 29987-97-1 UML 491 AB00513725-14 BRD-K35941380-050-17-0 CHEMBL1065 Deseryl Ergoline-8-beta-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethyl- Lopac0_000863 (+)-9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8beta-carboxamide Methysergide dimaleate (6aR,9R)-4-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (1-hydroxymethyl-propyl)-amide MLS000069364 (methylsergide)4,7-Dimethyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (1-hydroxymethyl-propyl)-amide NCGC00024027-09 SBI-0050838.P002 4,7-Dimethyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (1-hydroxymethyl-propyl)-amide XZA9HY6Z98 BDBM30708 C21H27N3O2 D0O6GC DSSTox_CID_3307 Ergoline-8beta-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethyl- Methyllysergic acid butanolamide (6aR,9R)-4,6a,7-Trimethyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (1-hydroxymethyl-propyl)-amide Methysergidum [INN-Latin] (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide NCGC00024027-04 1-Methyllysergic acid butanolamide 156558-44-0 Tox21_110895 746-51-0 BPBio1_000486 CHEBI:92629 Desernil DTXSID2023307 HMS2090P04 (6aR,9R)-4,7-dimethyl-N-[(1S)-1-methylolpropyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;maleic acid Metisergido (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide NCGC00024027-07 Sansert UML-491 AB00513725_15 BRN 0765985 cid_5281073 Desril Ergoline-8-carboxamide, 9,10-didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethyl-, (8beta(S))- LS-64361 (+)-N-(1-(Hydroxymethyl)propyl)-1-methyl-D-lysergamide Methysergide [USAN:INN:BAN] (6aR,9R)-5,7-Dimethyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid diethylamide N-(1-(Hydroxymethyl)propyl)-1-methyl-dextro-(+)-lysergamide 1-Methyl-D-lysergic acid butanolamide [ Show all ]
Inchi Key	KPJZHOPZRAFDTN-ZRGWGRIASA-N
Inchi ID	InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1
PubChem CID	9681
ChEMBL	CHEMBL1065
IUPHAR	134
BindingDB	50031942, 30708
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	177.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	108.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	386.0 nM	PMID1738111	BindingDB
Ki	436.51 nM	PMID7984267	BindingDB
Ki	1819.7 nM	PMID7984267	BindingDB

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417