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 1D
Species	Homo sapiens (Human)
Gene	HTR1D
Synonym	Serotonin 1D alpha receptor serotonin receptor 1D HTRL Htr1db 5-HT-1D 5-HT-1D-alpha 5-HT1D 5-HT1D receptor 5-HT1Dalpha 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Gpcr14 HT1DA [ Show all ]
Disease	Acute migraine Epilepsy Migraine headaches Mood disorder Migraine Major depressive disorder Severe mood disorders [ Show all ]
Length	377
Amino acid sequence	MSPLNQSAEGLPQEASNRSLNATETSEAWDPRTLQALKISLAVVLSVITLATVLSNAFVLTTILLTRKLHTPANYLIGSLATTDLLVSILVMPISIAYTITHTWNFGQILCDIWLSSDITCCTASILHLCVIALDRYWAITDALEYSKRRTAGHAATMIAIVWAISICISIPPLFWRQAKAQEEMSDCLVNTSQISYTIYSTCGAFYIPSVLLIILYGRIYRAARNRILNPPSLYGKRFTTAHLITGSAGSSLCSLNSSLHEGHSHSAGSPLFFNHVKIKLADSALERKRISAARERKATKILGIILGAFIICWLPFFVVSLVLPICRDSCWIHPALFDFFTWLGYLNSLINPIIYTVFNEEFRQAFQKIVPFRKAS
UniProt	P28221
Protein Data Bank	N/A
GPCR-HGmod model	P28221
3D structure model	This predicted structure model is from GPCR-EXP P28221.
BioLiP	N/A
Therapeutic Target Database	T11072
ChEMBL	CHEMBL1983
IUPHAR	3
DrugBank	BE0000659

Ligand

Name	Spiroxatrine
Molecular formula	C22H25N3O3
IUPAC name	8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Molecular weight	379.46
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.1
Synonyms	AKOS024458589 CCG-205216 DSSTox_RID_80744 HMS3266D15 NCGC00015908-04 NCGC00024696-04 R-5188 Spiroxatrinum [INN-Latin] 8-((2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one BN0501 CHEMBL300555 Espiroxatrina [INN-Spanish] Lopac0_001142 NCGC00015908-07 NCI60_022532 SPIROXAMIDE SR-01000075579-3 8-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one 8-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4,5]decan-4-one BRD-A72483914-001-02-9 DSSTox_CID_25198 HMS2089G17 MolPort-003-983-690 NCGC00024696-02 NSC665322 Spiroxatrine [INN] Tox21_501142 BDBM50020192 CHEBI:91845 DTXSID3045198 J-001433 NCGC00015908-05 NCGC00024696-05 S-103 SR-01000075579 ( inverted exclamation markA)-8-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]-1-phenyl-1,3,8-triaza-spiro[4,5]decan-4-one 8-(1,4-Benzodioxan-2-ylmethyl)-1-phenyl-1,3,8-trianaspiro(4,5)decane-4-one BPBio1_001395 CTK8G3191 EU-0101142 LP01142 NCGC00015908-08 NSC 665322 Tox21_110260 1,3,8-Trianaspiro(4.5)decane-4-one,8-(1,4-benzodioxan-2-ylmethyl)-1-phenyl- 8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one AC1L1JZ3 CAS-1054-88-2 DSSTox_GSID_45198 HMS3263F05 NCGC00015908-03 NCGC00024696-03 R 5188 Spiroxatrinum Biomol-NT_000104 Espiroxatrina L001271 NCGC00015908-06 NCGC00261827-01 SCHEMBL1255303 SR-01000075579-1 (+/-)-8-[(2,3-Dihydro-1,4-Benzodioxin-2-yl)Methyl]-1-Phenyl-1,3,8-Triazaspiro [4,5]Decan-4-one 8-(1,4-benzodioxan-2-ylmethyl)-1-phenyl-1,3,8-triazaspiro(4,5)-decan-4-one 8-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one BRD-A72483914-001-01-1 D0MU4A GTPL53 LS-171963 NCGC00015908-09 NSC-665322 Spiroxatrine (R 5188) Tox21_110260_1 1054-88-2 [ Show all ]
Inchi Key	JVGBTTIJPBFLTE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
PubChem CID	5268
ChEMBL	CHEMBL300555
IUPHAR	53
BindingDB	50020192
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
p[A50]	5.1 -	PMID7658443	ChEMBL

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