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GLASS

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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	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	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 Metitepine [INN] NCGC00024665-06 Prestwick0_000375 1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine SMR000326779 Spectrum2_001967 AC1L1HFA BRD-A07932845-050-05-9 CCG-204888 DSSTox_CID_24000 KBio3_002423 MLS000859918 NCI60_002300 (+-)-8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin Prestwick3_000375 20229-30-5 96654-EP2287163A1 Spectrum5_001832 BDBM78940 BRN 0626221 CHEMBL93240 DTXSID2044000 Lopac0_000804 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 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 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 Spectrum3_001602 AKOS005065442 BRD-A07932845-066-08-9 CHEBI:64203 DSSTox_GSID_44000 KBioGR_001504 Methiothepine NCGC00024665-02 NINDS_000913 RLJFTICUTYVZDG-UHFFFAOYSA-N 96654-EP2298738A1 Tox21 110916 Biomol-NT_000094 BSPBio_000529 cid_3039995 GTPL89 LS-111708 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 SPBio_002450 AB00053700_19 VUFB-6276 BRD-A07932845-001-01-1 CAS-20229-30-5 DivK1c_000913 KBio1_000913 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 Spectrum4_001092 API0015806 BRD-A07932845-103-01-5 DSSTox_RID_80096 L000397 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 [ 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
IC50	71.0 nM	PMID27487565	BindingDB
Ki	2.2 nM	PMID12519065	BindingDB,ChEMBL
Ki	4.6 nM	PMID27692547	BindingDB,ChEMBL
Ki	7.94328 - 15.8489 nM	PMID9760039, PMID9550290	IUPHAR
Ki	22.2 nM	PMID8461029	PDSP,BindingDB
Ki	22.38 nM	PMID7984267	PDSP,BindingDB
Ki	24.54 nM	PMID7984267	PDSP,BindingDB
Ki	24.6 nM	PMID8461029	PDSP,BindingDB
Ki	79.43 nM	PMID7984267	PDSP,BindingDB

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