Zhang Lab

University of Michigan

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 ●DMFold ●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	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	spiperone
Molecular formula	C23H26FN3O2
IUPAC name	8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Molecular weight	395.478
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.0
Synonyms	SMR000058674 EINECS 212-024-0 Spectrum_001143 HMS2089E16 KBio1_000566 1,3,8-Triazaspiro[4.5]decan-4-one, 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl- Lopac-S-7395 36693-EP2311802A1 NCGC00015964-01 8-[3-(p-Fluorobenzoyl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one NCGC00015964-09 AB00052224 NCGC00022260-04 BPBio1_000216 NSC170983 CAS-749-02-0 Prestwick_624 D05EQG Spiroperidone Tocris-0995 [3H]spiperone DSSTox_CID_25205 SPECTRUM1501152 FT-0674639 Spiperone [USAN:INN:BAN:JAN] HMS2235E11 KBio2_006759 1-(4-Fluorophenyl)-4-(4-hydroxy-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-8-yl)-1-butanone # MCULE-7534168791 4-Phenyl-8-[3-(4-fluorobenzoyl)propyl]-1-oxo-2,4,8-triazaspiro[4,5]decane NCGC00015964-04 8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one NCGC00015964-12 AC1L1JYU NCGC00022260-07 BRN 0632204 Pharmakon1600-01501152 R-5147 Spiropitan (TN) UNII-4X6E73CJ0Q SBI-0051039.P003 DTXSID5045205 Spectrum4_000451 HMS1568J18 Spiperonum [INN-Latin] HMS501M08 1,3,8-Triazaspiro(4.5)decan-4-one, 8-(4-(4-fluorophenyl)-4-oxobutyl)-1-phenyl- KBioSS_001623 36693-EP2272537A2 MLS001076321 8-(3-(p-Fluorobenzoyl)propyl)-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-one NCGC00015964-07 8-[4-(4-fluorophenyl)-4-oxobutyl]-4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one NCGC00016536-01 BDBM21397 NSC-170983 Butyrophenone, 4'-fluoro-4-(4-oxo-1-phenyl-1,3,8-triazaspiro(4,5)decan-8-yl)- Prestwick2_000288 D01051 SR-01000000261-8 [3H]-spiperone DivK1c_000566 SPBio_001532 Espiperona HMS2092H17 KBio2_001623 1,8-Triazaspiro[4.5]decan-4-one, 8-[3-(p-fluorobenzoyl)propyl]-1-phenyl- Lopac0_001069 36693-EP2311803A1 NCGC00015964-02 8-[3-(p-Fluorobenzoyl)propyl]-1-phenyl-1,8-triazaspiro[4.5]decan-4-one NCGC00015964-10 AB00052224-15 NCGC00022260-05 BRD-K55468218-001-05-5 NSC757864 CCG-38975 R 5147 Spiroperone Tox21_110269 DSSTox_GSID_45205 Spectrum2_001426 GTPL3300 Spiperone, solid HMS3371L01 KBio3_002459 MFCD00055099 4X6E73CJ0Q NCGC00015964-05 8-[4-(4-fluorophenyl)-4-oxo-butyl]-4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one NCGC00015964-13 AKOS024282958 NINDS_000566 BSPBio_000196 Prestwick0_000288 CHEMBL267930 regid855701 SR-01000000261 WLN: T6N DXTJ A3VR DF& D-& CT5MVXN EHJ DR SCHEMBL116031 E 525 Spectrum5_000987 HMS1921L09 IDI1_000566 1,3,8-Triazaspiro[4.5]decan-4-one, 8-[3-(p-fluorobenzoyl)propyl]-1-phenyl- L000569 36693-EP2311801A1 MolPort-003-666-371 8-(3-p-Fluorobenzoyl-1-propyl)-4-oxo-1-phenyl-1,3,8-triazaspiro(4,5)decane NCGC00015964-08 NCGC00022260-02 BN0500 NSC-757864 C23H26FN3O2 Prestwick3_000288 D04TIH Spiroperidol ST059306 [3H]-Spiroperidol DKGZKTPJOSAWFA-UHFFFAOYSA-N SPBio_002415 Espiperona [INN-Spanish] Spiperone (JAN/USAN) HMS2095J18 KBio2_004191 1,8-Triazaspiro[4.5]decan-4-one, 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl- LS-154780 36693-EP2371814A1 NCGC00015964-03 8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one NCGC00015964-11 AB00052224_16 NCGC00022260-06 BRD-K55468218-003-01-0 Opera_ID_1551 CHEBI:9233 R 5147, Spiroperidol Spiropitan Tox21_110269_1 REGID_for_CID_5265 DSSTox_RID_80749 Spectrum3_001460 GTPL99 Spiperonum HMS3712J18 1,3,8-Triazaspiro(4.5)decan-4-one, 8-(3-(p-fluorobenzoyl)propyl)-1-phenyl- KBioGR_000862 MLS000028615 749-02-0 NCGC00015964-06 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one NCGC00015964-17 API0004229 NSC 170983 BSPBio_002959 Prestwick1_000288 cid_5265 SR-01000000261-5 ZINC643233 [ Show all ]
Inchi Key	DKGZKTPJOSAWFA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
PubChem CID	5265
ChEMBL	CHEMBL267930
IUPHAR	99, 3300
BindingDB	21397
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	<10000.0 nM	PMID1315531	PDSP,BindingDB
Ki	995.0 nM	PMID1565658	PDSP,BindingDB

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218