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GPCR

Name	5-hydroxytryptamine receptor 1A
Species	Rattus norvegicus (Rat)
Gene	Htr1a
Synonym	5-HT1A receptor 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled 5-HT1A ADRB2RL1 ADRBRL1 5-HT-1A Gpcr18 Serotonin receptor 1A [ Show all ]
Disease	N/A for non-human GPCRs
Length	422
Amino acid sequence	MDVFSFGQGNNTTASQEPFGTGGNVTSISDVTFSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVRKVEKKGAGTSLGTSSAPPPKKSLNGQPGSGDWRRCAENRAVGTPCTNGAVRQGDDEATLEVIEVHRVGNSKEHLPLPSESGSNSYAPACLERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPALLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRR
UniProt	P19327
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	CHEMBL273
IUPHAR	1
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	ZINC1530571 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) 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 Tox21_110092 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 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)- UNII-TK65WKS8HL 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 Buspirona [INN-Spanish] Buspisal (TN) 36505-84-7 505B847 DSSTox_GSID_22707 TK65WKS8HL 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 Buspirone [INN:BAN] C21H31N5O2 4332-EP2298764A1 D0U2OO 8-(4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl)-8-azaspiro[4.5]decane-7,9-dione # Tox21_110092_1 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) ST50759566 Buspironum [INN-Latin] CCG-204318 4332-EP2305678A1 DivK1c_000921 W-106606 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) C06861 4332-EP2275420A1 CHEMBL49 8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione DSSTox_RID_76696 Tocris-0962 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) 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)- Tox21_302371 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 STK086268 Buspisal CHEBI:3223 DSSTox_CID_2707 [ 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
Hill coefficient	0.95 -	PMID3172131	ChEMBL
IC50	7.1 nM	N/A	BindingDB
IC50	7.13 nM	Bioorg. Med. Chem. Lett., (1997) 7:22:2857	ChEMBL
IC50	11.0 nM	PMID15914001, PMID11229779	BindingDB,ChEMBL
IC50	12.8 nM	PMID7699710, PMID8289207	BindingDB,ChEMBL
IC50	16.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
IC50	21.88 nM	PMID3373482	ChEMBL
IC50	22.0 nM	PMID3373482	BindingDB
IC50	24.0 nM	PMID8496920	BindingDB,ChEMBL
IC50	30.0 nM	PMID8960552, PMID8759642	BindingDB,ChEMBL
IC50	50.0 nM	PMID9986719	BindingDB,ChEMBL
IC50	52.0 nM	PMID9083484	BindingDB,ChEMBL
IC50	60.0 nM	PMID8863806, PMID7912735	BindingDB,ChEMBL
IC50	60.0 nM	PMID8863806	BindingDB
Inhibition	43.0 %	PMID8831769	ChEMBL
Inhibition	64.0 %	PMID8831769	ChEMBL
Inhibition	73.0 %	PMID8831769	ChEMBL
Inhibition	75.0 %	PMID8831769	ChEMBL
Inhibition	84.0 %	PMID8831769	ChEMBL
Ki	3.8 nM	PMID18486277	BindingDB,ChEMBL
Ki	5.0 nM	PMID1346653, PMID7473547	BindingDB,ChEMBL
Ki	7.0 nM	PMID9083484	BindingDB,ChEMBL
Ki	9.3 nM	PMID9083484	BindingDB,ChEMBL
Ki	9.307 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	10.0 nM	PMID10602693, PMID2565399, PMID2898533	BindingDB,ChEMBL
Ki	12.3 nM	PMID8676348	BindingDB,ChEMBL
Ki	12.58 nM	PMID10611634	BindingDB
Ki	13.8 nM	PMID7752194	ChEMBL
Ki	14.0 nM	PMID7752194	BindingDB
Ki	14.79 nM	PMID8289207	ChEMBL
Ki	15.0 nM	PMID8831769, PMID3172131, PMID7902439, PMID18598015	BindingDB,ChEMBL
Ki	15.4 nM	PMID7731013	BindingDB,ChEMBL
Ki	19.95 nM	PMID8568799	ChEMBL
Ki	20.0 nM	PMID25435254	BindingDB,ChEMBL
Ki	20.5 nM	PMID8893838, Bioorg. Med. Chem. Lett., (1996) 6:6:689	BindingDB,ChEMBL
Ki	21.0 nM	N/A	BindingDB
Ki	29.51 nM	PMID6225026	BindingDB
Ki	32.0 nM	PMID11728188	BindingDB,ChEMBL
Ki	36.0 nM	PMID18603331	BindingDB,ChEMBL
Ki	46.0 nM	PMID8289183	BindingDB
Ki	46.1 nM	PMID8289183	ChEMBL
Ki	47.86 nM	PMID8584042	BindingDB
Ki	56.23 nM	PMID8584042	BindingDB
Ki	68.7 nM	PMID8398139	BindingDB
Ki	891.25 nM	PMID6225026	BindingDB
Ks	16.0 nM	PMID21232965	ChEMBL
Ratio	5.0 -	PMID11229779	ChEMBL

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