Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	5-hydroxytryptamine receptor 5A
Species	Mus musculus (Mouse)
Gene	Htr5a
Synonym	MR22 Htr5 5HT5- 5-hydroxytryptamine (serotonin) receptor 5A, G protein-coupled 5-HT5alpha 5-HT5A receptor 5-HT5A 5-HT-5A 5-HT-5 Serotonin receptor 5A [ Show all ]
Disease	N/A for non-human GPCRs
Length	357
Amino acid sequence	MDLPVNLTSFSLSTPSSLEPNRSLDTEVLRPSRPFLSAFRVLVLTLLGFLAAATFTWNLLVLATILKVRTFHRVPHNLVASMAISDVLVAVLVMPLSLVHELSGRRWQLGRRLCQLWIACDVLCCTASIWNVTAIALDRYWSITRHLEYTLRTRKRVSNVMILLTWALSTVISLAPLLFGWGETYSEPSEECQVSREPSYTVFSTVGAFYLPLCVVLFVYWKIYRAAKFRMGSRKTNSVSPVPEAVEVKNATQHPQMVFTVRHATVTFQTEGDTWREQKEQRAALMVGILIGVFVLCWFPFFVTELISPLCSWDVPAIWKSIFLWLGYSNSFFNPLIYTAFNRSYSSAFKVFFSKQQ
UniProt	P30966
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL3597
IUPHAR	10
DrugBank	N/A

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	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 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 [ 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	100.0 nM	PMID7984267, PMID1464308, PMID8450829, PMID11343685, PMID8450829	BindingDB,IUPHAR
Ki	125.89 nM	PMID7984267	BindingDB

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417