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GPCR

Name	5-hydroxytryptamine receptor 1A
Species	Homo sapiens (Human)
Gene	HTR1A
Synonym	5-HT-1A 5-HT1A serotonin receptor 1A 5-HT1A receptor 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Gpcr18 ADRB2RL1 ADRBRL1 G-21 [ Show all ]
Disease	Urinary incontinence Generalized anxiety disorder Generalized anxiety disorder; Social phobia Hypertension Hypoactive sexual desire disorder Major depressive disorder Major depressive disorder; Episode; Anxiety Migraine Mood disorder Pain Parkinson's disease Premature ejaculation Psychiatric disorder Psychotic disorders Schizoaffective disorder; Schizophrenia Severe mood disorders Unspecified Female sexual dysfunction Eating disorder Schizophrenia Alzheimer disease Alzheimer disease; Peripheral sensory neuropathies; Lateral sclerosis Bulimia nervosa; Severe mood disorders Cervical dystonia; Spasm Cognitive disorders Anxiety disorder Depression Coronary artery disease [ Show all ]
Length	422
Amino acid sequence	MDVLSPGQGNNTTSPPAPFETGGNTTGISDVTVSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVKKVEKTGADTRHGASPAPQPKKSVNGESGSRNWRLGVESKAGGALCANGAVRQGDDGAALEVIEVHRVGNSKEHLPLPSEAGPTPCAPASFERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPTLLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRQ
UniProt	P08908
Protein Data Bank	N/A
GPCR-HGmod model	P08908
3D structure model	This predicted structure model is from GPCR-EXP P08908.
BioLiP	N/A
Therapeutic Target Database	T78709
ChEMBL	CHEMBL214
IUPHAR	1
DrugBank	BE0000291

Ligand

Name	sumatriptan
Molecular formula	C14H21N3O2S
IUPAC name	1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
Molecular weight	295.401
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	0.9
Synonyms	AVP825 C14H21N3O2S GR 43175X Imigran Recovery L000584 (3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide NCGC00095838-03 103628-46-2 SMR000596517 Sumatriptanum [INN-Latin] AB00698285_15 BIDD:GT0248 CHEBI:10650 DSSTox_GSID_23628 HMS2231B21 Imitrex, Imigran ,Treximet MLS001195659 1-(3-(2-(dimethylamino)ethyl)-1H-indol-5-yl)-N-methylmethanesulfonamide O262 3-(2-(Dimethylamino)ethyl)-N-methyl-1H-indole-5-methanesulfonamide Sumatran 8R78F6L9VO Tox21_111528_1 AKOS015894924 BSPBio_002304 D00451 FT-0631027 I06-0076 KQKPFRSPSRPDEB-UHFFFAOYSA-N NCGC00095838-01 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methyl-methanesulfonamide SC-18016 3-[2-(dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulphonamide Sumatriptan [USP:INN:BAN] AB00698285-13 Zembrace SymTouch AVP 825 BCP02237 CAS-103628-46-2 DB00669 GR-43175 Imitrex (TN) LS-83175 (3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide # NCGC00095838-04 103628-48-4 (succinate) SPECTRUM1505372 Sumax AC1L1K6B BRD-K50938287-001-01-7 DSSTox_RID_77118 HMS3369A05 J-001014 MLS001304742 1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide Onzetra Xsail 3-[2-(dimethylamino)ethyl]-N-methyl-1H-indole -5-methanesulphonamide AB0016356 UNII-8R78F6L9VO AN-5271 C07319 D0Z6UC GR 43175 Imigran (TN) KS-1116 NCGC00095838-02 1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide SCHEMBL1482 3-[2-(Dimethylamino)ethyl]-N-methylindole-5-methanesulfonamide Sumatriptanum AB00698285_14 ZINC14360 AVP-825 BDBM50005835 CCG-230331 DSSTox_CID_3628 GTPL54 Imitrex Oral MCULE-3991948648 NP101 1H-Indole-5-methanesulfonamide, 3-(2-(dimethylamino)ethyl)-N-methyl- STL451003 628S462 Tox21_111528 AJ-08373 BRN 6930870 CHEMBL128 DTXSID4023628 HSDB 7742 KB-217141 MolPort-002-885-863 1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methylmethanesulfonamide SBI-0206837.P001 3-[2-(Dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulfonamide Sumatriptan (JAN/USP/INN) AB00698285-12 Zecuity API0004291 [ Show all ]
Inchi Key	KQKPFRSPSRPDEB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
PubChem CID	5358
ChEMBL	CHEMBL128
IUPHAR	54
BindingDB	50005835
DrugBank	DB00669
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
EC50	<1000.0 nM	, Bioorg. Med. Chem. Lett., (1995) 5:7:663	BindingDB,ChEMBL
IC50	398.0 nM	N/A	BindingDB
IC50	398.11 nM	PMID7752204, Bioorg. Med. Chem. Lett., (1995) 5:22:2649	BindingDB,ChEMBL
IC50	501.0 nM	PMID7752204	BindingDB
IC50	501.19 nM	PMID7752204	ChEMBL
IC50	540.0 -	Bioorg. Med. Chem. Lett., (1996) 6:15:1825	ChEMBL
IC50	540.0 nM	N/A	BindingDB
Kd	398.11 nM	PMID19754201	ChEMBL
Ki	230.0 nM	PMID9986723	BindingDB,ChEMBL
Ki	255.0 nM	PMID8382063	PDSP,BindingDB
Ki	257.03 nM	PMID7984267	PDSP,BindingDB
Ki	330.0 nM	PMID8071931, PMID8568822	BindingDB,ChEMBL
Ki	341.0 nM	PMID9632349, PMID8941384	ChEMBL
Ki	341.0 nM	PMID9632349, PMID8941384	BindingDB
Ki	407.0 nM	PMID9871581	BindingDB
Ki	407.1 nM	PMID9871581	ChEMBL
Ki	440.0 nM	, PMID8960551, Bioorg. Med. Chem. Lett., (1995) 5:7:663, PMID7658447	BindingDB,ChEMBL
Ki	1000.0 nM	PMID10193663	IUPHAR
Ki	1023.29 nM	PMID7984267	PDSP,BindingDB
pKD	5.5 -	PMID8515429	ChEMBL

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