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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	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	3-[2-(Dimethylamino)ethyl]-N-methylindole-5-methanesulfonamide Sumatriptanum AB00698285_14 ZINC14360 AVP-825 C07319 D0Z6UC GR 43175 Imigran (TN) KS-1116 NCGC00095838-02 1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide SCHEMBL1482 STL451003 628S462 Tox21_111528 AJ-08373 BDBM50005835 CCG-230331 DSSTox_CID_3628 GTPL54 Imitrex Oral MCULE-3991948648 NP101 1H-Indole-5-methanesulfonamide, 3-(2-(dimethylamino)ethyl)-N-methyl- 3-[2-(Dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulfonamide Sumatriptan (JAN/USP/INN) AB00698285-12 Zecuity API0004291 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 Sumatriptanum [INN-Latin] AB00698285_15 AVP825 C14H21N3O2S GR 43175X Imigran Recovery L000584 (3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide NCGC00095838-03 103628-46-2 SMR000596517 Sumatran 8R78F6L9VO Tox21_111528_1 AKOS015894924 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 3-[2-(dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulphonamide Sumatriptan [USP:INN:BAN] AB00698285-13 Zembrace SymTouch AVP 825 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 SPECTRUM1505372 Sumax AC1L1K6B 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) AB0016356 UNII-8R78F6L9VO AN-5271 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 [ 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	4.3 nM	PMID9986723	BindingDB,ChEMBL
EC50	5.3 nM	PMID14643336	BindingDB,ChEMBL
EC50	12.0 nM	PMID10585208	BindingDB,ChEMBL
EC50	14.0 nM	PMID10052975, PMID10052976	BindingDB,ChEMBL
EC50	16.0 nM	PMID9357515, PMID9357514	BindingDB,ChEMBL
EC50	30.0 nM	, Bioorg. Med. Chem. Lett., (1995) 5:7:663	BindingDB,ChEMBL
EC50	220.0 nM	PMID9632357	BindingDB,ChEMBL
ED50	317.0 nM	PMID8071931	ChEMBL
Efficacy	100.0 %	PMID9357515, PMID10585208	ChEMBL
Emax	93.0 %	PMID9986723	ChEMBL
IC50	2.951 nM	PMID11262079	ChEMBL
IC50	5.0 nM	PMID9357515, PMID9357514	BindingDB,ChEMBL
IC50	6.7 nM	PMID10052975, PMID10052976	BindingDB,ChEMBL
IC50	6.8 nM	PMID10585208	BindingDB,ChEMBL
IC50	39.81 nM	PMID7752204	BindingDB,ChEMBL
IC50	100.0 nM	, Bioorg. Med. Chem. Lett., (1995) 5:22:2649	BindingDB,ChEMBL
IC50	2400.0 nM	PMID9357515	BindingDB,ChEMBL
Intrinsic activity	0.83 -	PMID7658443	ChEMBL
Ki	1.2 nM	PMID18507369	BindingDB,ChEMBL
Ki	1.2 nM	PMID18507369	PDSP
Ki	1.7 nM	PMID8935801	PDSP,BindingDB
Ki	1.99 nM	PMID10611634	PDSP,BindingDB
Ki	1.99 - 10.0 nM	PMID10611634, PMID10193663, PMID1565658, PMID8967979, PMID1652050	IUPHAR
Ki	2.0 nM	PMID9632349	BindingDB,ChEMBL
Ki	3.38 nM	PMID7984267	PDSP,BindingDB
Ki	3.4 nM	PMID14741277, PMID14505640	BindingDB,ChEMBL
Ki	3.7 nM	PMID1652050	PDSP,BindingDB
Ki	3.71 nM	PMID7984267	PDSP,BindingDB
Ki	4.4 nM	PMID9986723	BindingDB,ChEMBL
Ki	5.5 nM	PMID10937729	BindingDB,ChEMBL
Ki	5.7 nM	PMID8941384	BindingDB,ChEMBL
Ki	7.7 nM	PMID1565658	PDSP,BindingDB
Ki	8.4 nM	PMID9303569	PDSP,BindingDB
Ki	8.5 nM	, PMID8960551, Bioorg. Med. Chem. Lett., (1995) 5:7:663, PMID7658447	BindingDB,ChEMBL
Ki	8.6 nM	PMID9871581	BindingDB,ChEMBL
Ki	11.0 nM	PMID10853656	BindingDB,ChEMBL
Ki	23.0 nM	N/A	BindingDB
Ki	23.1 nM	Bioorg. Med. Chem. Lett., (1995) 5:7:663	ChEMBL
Ki	30.0 nM	PMID8941384	BindingDB,ChEMBL
p[A50]	6.6 -	PMID7658443	ChEMBL
Ratio	3.8 -	PMID8941384	ChEMBL
Relative efficacy	100.0 %	PMID10052976	ChEMBL
Selectivity ratio	16.0 -	PMID9357514	ChEMBL