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GPCR

Name	5-hydroxytryptamine receptor 1B
Species	Homo sapiens (Human)
Gene	HTR1B
Synonym	5-HT1B receptor 5-HT-1B 5-HT-1D-beta 5-HT1B Serotonin 1D beta receptor HTR1D2 5-HT1B serotonin receptor 5-HT1DB 5-HT1Dbeta 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled serotonin receptor 1B S12 [ Show all ]
Disease	Chronic schizophrenics Major depressive disorder Migraine headaches Mood disorder Psychotic disorders Anxiety disorder [ Show all ]
Length	390
Amino acid sequence	MEEPGAQCAPPPPAGSETWVPQANLSSAPSQNCSAKDYIYQDSISLPWKVLLVMLLALITLATTLSNAFVIATVYRTRKLHTPANYLIASLAVTDLLVSILVMPISTMYTVTGRWTLGQVVCDFWLSSDITCCTASILHLCVIALDRYWAITDAVEYSAKRTPKRAAVMIALVWVFSISISLPPFFWRQAKAEEEVSECVVNTDHILYTVYSTVGAFYFPTLLLIALYGRIYVEARSRILKQTPNRTGKRLTRAQLITDSPGSTSSVTSINSRVPDVPSESGSPVYVNQVKVRVSDALLEKKKLMAARERKATKTLGIILGAFIVCWLPFFIISLVMPICKDACWFHLAIFDFFTWLGYLNSLINPIIYTMSNEDFKQAFHKLIRFKCTS
UniProt	P28222
Protein Data Bank	4iar, 6g79, 5v54
GPCR-HGmod model	P28222
3D structure model	This structure is from PDB ID 4iar.
BioLiP	BL0239857, BL0403524,BL0403525, BL0417722
Therapeutic Target Database	T07806
ChEMBL	CHEMBL1898
IUPHAR	2
DrugBank	BE0000797

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	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 3-[2-(Dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulfonamide 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 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 Sumatran 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 3-[2-(dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulphonamide 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) SPECTRUM1505372 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 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 3-[2-(Dimethylamino)ethyl]-N-methylindole-5-methanesulfonamide 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- STL451003 [ 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	38.0 nM	PMID9871581	BindingDB
EC50	38.3 nM	PMID9871581	ChEMBL
EC50	77.0 nM	PMID8960551	BindingDB,ChEMBL
IC50	0.5012 nM	PMID11262079	ChEMBL
IC50	10.0 nM	PMID10585208	BindingDB,ChEMBL
IC50	11.0 nM	PMID10052975, PMID10052976	BindingDB,ChEMBL
IC50	16.0 nM	PMID9357515, PMID9357514	BindingDB,ChEMBL
IC50	27.0 nM	PMID9357515	BindingDB,ChEMBL
Ki	1.2 nM	PMID8935801	PDSP,BindingDB
Ki	1.99 nM	PMID7984267	PDSP,BindingDB
Ki	2.0 nM	PMID1315531	PDSP,BindingDB
Ki	3.4 nM	PMID1565658	PDSP,BindingDB
Ki	5.5 nM	PMID8071931	BindingDB,ChEMBL
Ki	7.7 nM	PMID14741277, PMID14505640	BindingDB,ChEMBL
Ki	7.76 nM	PMID7984267	PDSP,BindingDB
Ki	7.94 - 316.0 nM	PMID10611634, PMID10193663, PMID1565658, PMID8863519, PMID10513577, PMID11040052, PMID8967979	IUPHAR
Ki	9.1 nM	PMID18507369	PDSP
Ki	9.1 nM	PMID18507369	BindingDB,ChEMBL
Ki	9.33 nM	PMID7984267	PDSP,BindingDB
Ki	9.6 nM	PMID9986723	BindingDB,ChEMBL
Ki	10.0 nM	PMID8568822	BindingDB,ChEMBL
Ki	10.96 nM	PMID7984267	PDSP,BindingDB
Ki	19.0 nM	PMID9871581	BindingDB
Ki	19.1 nM	PMID9871581	ChEMBL
Ki	22.0 nM	PMID8941384	BindingDB,ChEMBL
Ki	23.0 nM	PMID7658447	BindingDB
Ki	23.1 nM	PMID8960551, PMID7658447	BindingDB,ChEMBL
Ki	24.0 nM	PMID8941384	BindingDB,ChEMBL
Ki	25.11 nM	PMID10611634	PDSP,BindingDB
Ki	28.0 nM	PMID9303569	PDSP,BindingDB
Ki	36.0 nM	PMID10853656	BindingDB,ChEMBL
Ki	47.9 nM	PMID10937729	ChEMBL
Ki	48.0 nM	PMID10937729	BindingDB
Ki	60.0 nM	PMID9303569	PDSP,BindingDB
Ki	61.65 nM	PMID7984267	PDSP,BindingDB
pD2	5.7 -	PMID9871581	ChEMBL
Selectivity	2.2 -	PMID14505640	ChEMBL

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