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	Alpha-1A adrenergic receptor
Species	Rattus norvegicus (Rat)
Gene	Adra1a
Synonym	alpha1c alpha1A-adrenoceptor alpha1a Alpha-1C adrenergic receptor Alpha-1A adrenoreceptor Alpha-1A adrenoceptor alpha-1A adrenergic receptor ADRA1C alpha 1C-adrenergic receptor alpha 1A-adrenoreceptor alpha 1A-adrenoceptor adrenergic receptor, alpha 1a adrenergic receptor alpha 1c adrenergic alpha 1c receptor ADRA1L1 [ Show all ]
Disease	N/A for non-human GPCRs
Length	466
Amino acid sequence	MVLLSENASEGSNCTHPPAPVNISKAILLGVILGGLIIFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEILGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGVRALLCVWVLSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYVPLAIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNVPAEGGGVSSAKNKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSCINPIIYPCSSQEFKKAFQNVLRIQCLRRRQSSKHALGYTLHPPSQALEGQHRDMVRIPVGSGETFYKISKTDGVCEWKFFSSMPQGSARITVPKDQSACTTARVRSKSFLQVCCCVGSSAPRPEENHQVPTIKIHTISLGENGEEV
UniProt	P43140
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	CHEMBL319
IUPHAR	22
DrugBank	N/A

Ligand

Name	buspirone
Molecular formula	C21H31N5O2
IUPAC name	8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
Molecular weight	385.512
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	2.6
Synonyms	Tocris-0962 C06861 4332-EP2275420A1 CHEMBL49 8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione DSSTox_RID_76696 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione; Hydrochloride(Buspirone) IDI1_000921 8-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-8-azaspiro[4.5]decane-7,9-dione Lopac-B-7148 AK129737 Narol (TN) AX8227689 NCGC00015162-08 BIDD:GT0519 Prestwick0_000369 BSPBio_000497 Sorbon (TN) Tox21_302371 Spectrum_001756 Buspirone-MDTS CAS-33386-08-2 4332-EP2298765A1 8-Azaspiro(4,5)decane-7,9-dione, 8-(4-(4-(2-pyrimidinyl)piperizinyl)butyl)- FT-0621488 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]-butyl]-8-azaspiro[4.5]decane-7,9-dione KBio2_002236 AB00053432-12 MCULE-1919697845 Ansial (TN) NCGC00015162-03 AZA012 NCGC00024905-01 BPBio1_001403 Prestwick3_000369 Buspinol (TN) ZINC1530571 STK086268 Buspisal CHEBI:3223 DSSTox_CID_2707 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione GTPL36 8-[4-[4-(pyrimidine-2-yl)-piperazine-1-yl]-butyl]-8-aza-spiro[4.5]decane-7,9-dione KBioSS_002236 ACM36505847 MRF-0000691 Anxiron NCGC00015162-06 Bespar NCGC00255227-01 BRD-K93461745-003-14-4 SC-77430 Buspirona Tox21_110092 Buspirone (INN) C13H21NO2.C9H14N4 4332-EP2280008A2 D07593 8-(4-(4-(Pyrimidin-2-yl)piperazin-1-yl)butyl)-8-azaspiro[4.5]decane-7,9-dione DTXSID2022707 8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione KB-250161 8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione Lopac0_000223 AKOS002313325 NCGC00015162-01 Axoren NCGC00015162-10 Biomol-NT_000108 Prestwick1_000369 Buspar (TN) Spamilan (TN) UNII-TK65WKS8HL Spitomin (TN) Buspironum (buspirone) 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione CAS-36505-84-7 4332-EP2298776A1 DB00490 8-Azaspiro(4.5)decane-7,9-dione, 8-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)- Gen-Buspirone 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4,5]decane-7,9-dione KBio2_004804 AB00053432_13 MJ-9022-1 Ansiced NCGC00015162-04 BAS 00928841 NCGC00024905-02 BRD-K93461745-001-01-5 QWCRAEMEVRGPNT-UHFFFAOYSA-N Buspiron TK65WKS8HL Buspirona [INN-Spanish] Buspisal (TN) 36505-84-7 505B847 DSSTox_GSID_22707 8-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-8-aza-spiro[4.5]decane-7,9-dione : (Hydrochloride) HMS2090K19 8-[4-[4-(pyrimidine-2yl)-piperazine-1-yl]-butyl]-8-aza-spiro[4.5]decane-7.9-dione L001110 AJ-26666 N-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-1-cyclopentanediacetamide Anxiron (TN) NCGC00015162-07 Bespar (TN) NINDS_000921 BRN 0964904 SCHEMBL16398 Tox21_110092_1 Buspirone [INN:BAN] C21H31N5O2 4332-EP2298764A1 D0U2OO 8-(4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl)-8-azaspiro[4.5]decane-7,9-dione # EINECS 253-072-2 8-[4-(4-pyrimidin-2-ylpiperazinyl)butyl]-8-azaspiro[4.5]decane-7,9-dione KBio1_000921 AB00053432 LS-22723 Ansial NCGC00015162-02 Axoren (TN) NCGC00016820-01 BPBio1_000547 Prestwick2_000369 Buspimen (TN) SPBio_002418 W-106606 ST50759566 Buspironum [INN-Latin] CCG-204318 4332-EP2305678A1 DivK1c_000921 8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]- Gen-Buspirone (TN) 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione KBio2_007372 AC1L1DRN MolPort-002-539-709 Ansiced (TN) NCGC00015162-05 BDBM50001859 NCGC00024905-03 BRD-K93461745-003-03-7 SBI-0050211.P003 Buspiron (TN) [ Show all ]
Inchi Key	QWCRAEMEVRGPNT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
PubChem CID	2477
ChEMBL	CHEMBL49
IUPHAR	36
BindingDB	50001859
DrugBank	DB00490
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	3482.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	1410.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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