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GPCR

Name	5-hydroxytryptamine receptor 1E
Species	Homo sapiens (Human)
Gene	HTR1E
Synonym	5-hydroxytryptamine (serotonin) receptor 1E, G protein-coupled 5-HT1E_alpha 5-ht1e receptor 5-HT1E 5-HT-1E S31 Serotonin receptor 1E [ Show all ]
Disease	N/A
Length	365
Amino acid sequence	MNITNCTTEASMAIRPKTITEKMLICMTLVVITTLTTLLNLAVIMAIGTTKKLHQPANYLICSLAVTDLLVAVLVMPLSIIYIVMDRWKLGYFLCEVWLSVDMTCCTCSILHLCVIALDRYWAITNAIEYARKRTAKRAALMILTVWTISIFISMPPLFWRSHRRLSPPPSQCTIQHDHVIYTIYSTLGAFYIPLTLILILYYRIYHAAKSLYQKRGSSRHLSNRSTDSQNSFASCKLTQTFCVSDFSTSDPTTEFEKFHASIRIPPFDNDLDHPGERQQISSTRERKAARILGLILGAFILSWLPFFIKELIVGLSIYTVSSEVADFLTWLGYVNSLINPLLYTSFNEDFKLAFKKLIRCREHT
UniProt	P28566
Protein Data Bank	N/A
GPCR-HGmod model	P28566
3D structure model	This predicted structure model is from GPCR-EXP P28566.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2182
IUPHAR	4
DrugBank	BE0000476

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
IC50	5500.0 nM	PMID9357515	BindingDB,ChEMBL
Ki	1584.89 - 2511.89 nM	PMID10193663, PMID8863519, PMID1608964, PMID8380639, PMID14744596	IUPHAR
Ki	2089.29 nM	PMID7984267	PDSP,BindingDB
Ki	2344.22 nM	PMID7984267	PDSP,BindingDB
Ki	2511.88 nM	PMID7984267	PDSP,BindingDB
Ki	2520.0 nM	PMID1513320	PDSP,BindingDB

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