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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	methiothepin
Molecular formula	C20H24N2S2
IUPAC name	1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Molecular weight	356.546
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.2
Synonyms	Methiothepine NCGC00024665-02 NINDS_000913 RLJFTICUTYVZDG-UHFFFAOYSA-N Spectrum3_001602 AKOS005065442 BRD-A07932845-066-08-9 CHEBI:64203 DSSTox_GSID_44000 KBioGR_001504 Metitepine NCGC00024665-05 Piperazine, 1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methyl-, (2Z)-2-butenedioate (1:1) 1-methyl-4-(8-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine SCHEMBL113526 96654-EP2298738A1 Tox21 110916 Biomol-NT_000094 BSPBio_000529 cid_3039995 GTPL89 LS-111708 methanesulfonic acid;1-methyl-4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine Metitepinum [INN-Latin] NCGC00024665-10 (+-)-10-(4-Methylpiperazinyl)-8-(methylthio)-10,11-dihydrodibenzo(b,f)thiepin Prestwick2_000375 1-[10,11-dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methylpiperazine SPBio_002450 AB00053700_19 VUFB-6276 BRD-A07932845-001-01-1 CAS-20229-30-5 DivK1c_000913 KBio1_000913 Metitepina NCGC00024665-03 Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methyl- 1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine Ro-8-6837 Spectrum4_001092 API0015806 BRD-A07932845-103-01-5 DSSTox_RID_80096 L000397 Metitepine [INN] NCGC00024665-06 Prestwick0_000375 1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine SMR000326779 96654-EP2305678A1 Tox21_110916 BPBio1_000583 BSPBio_003203 D0X6MT HMS2089P11 mesylic acid;1-methyl-4-[3-(methylthio)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine MLS000859918 NCI60_002300 (+-)-8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin Prestwick3_000375 20229-30-5 Spectrum2_001967 AC1L1HFA BRD-A07932845-050-05-9 CCG-204888 DSSTox_CID_24000 KBio3_002423 Metitepina [INN-Spanish] NCGC00024665-04 Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methyl-, (+-)- 1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine SBI-0050781.P003 96654-EP2287163A1 Spectrum5_001832 BDBM78940 BRN 0626221 CHEMBL93240 DTXSID2044000 Lopac0_000804 Metitepinum NCGC00024665-07 (+-)-1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine Prestwick1_000375 1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine SPBio_002093 AB00053700 Tox21_110916_1 BPBio1_001352 C20H24N2S2 Dibenzo(b,f)thiepin, 10,11-dihydro-10-(4-methylpiperazinyl)-8-(methylthio)- (+-) IDI1_000913 methanesulfonic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine [ Show all ]
Inchi Key	RLJFTICUTYVZDG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
PubChem CID	4106
ChEMBL	CHEMBL93240
IUPHAR	89
BindingDB	78940
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	5.75 nM	PMID7984267	PDSP,BindingDB
Ki	5.8 nM	PMID1652050	PDSP,BindingDB
Ki	5.9 nM	PMID9303569	PDSP,BindingDB
Ki	6.30957 - 50.1187 nM	PMID8957260, PMID9303569, PMID8967979, PMID1652050	IUPHAR
Ki	17.0 nM	Peroutka et al., PMID1989	PDSP
Ki	170.0 nM	Waeber et al., PMID1988	PDSP

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