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 6
Species	Homo sapiens (Human)
Gene	HTR6
Synonym	5-HT6 receptor 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled 5-HT-6 serotonin receptor 6 ST-B17 5-HT6 [ Show all ]
Disease	Schizophrenia Obesity Neurological disease Neurodegenerative disease Emesis Cognitive disorders Unspecified Anxiety disorder Alzheimer disease; Dementia Alzheimer disease; Anxiety disorder Alzheimer disease [ Show all ]
Length	440
Amino acid sequence	MVPEPGPTANSTPAWGAGPPSAPGGSGWVAAALCVVIALTAAANSLLIALICTQPALRNTSNFFLVSLFTSDLMVGLVVMPPAMLNALYGRWVLARGLCLLWTAFDVMCCSASILNLCLISLDRYLLILSPLRYKLRMTPLRALALVLGAWSLAALASFLPLLLGWHELGHARPPVPGQCRLLASLPFVLVASGLTFFLPSGAICFTYCRILLAARKQAVQVASLTTGMASQASETLQVPRTPRPGVESADSRRLATKHSRKALKASLTLGILLGMFFVTWLPFFVANIVQAVCDCISPGLFDVLTWLGYCNSTMNPIIYPLFMRDFKRALGRFLPCPRCPRERQASLASPSLRTSHSGPRPGLSLQQVLPLPLPPDSDSDSDAGSGGSSGLRLTAQLLLPGEATQDPPLPTRAAAAVNFFNIDPAEPELRPHPLGIPTN
UniProt	P50406
Protein Data Bank	N/A
GPCR-HGmod model	P50406
3D structure model	This predicted structure model is from GPCR-EXP P50406.
BioLiP	N/A
Therapeutic Target Database	T16691
ChEMBL	CHEMBL3371
IUPHAR	11
DrugBank	BE0000945

Ligand

Name	thiothixene
Molecular formula	C23H29N3O2S2
IUPAC name	(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
Molecular weight	443.624
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	3.8
Synonyms	P-4657B SMR000058396 (E)-Thiothixene Thiothixene [USAN] Tiotixene (JAN) BDBM78576 UNII-7318FJ13YJ cis-Thiothixene LS-153666 N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]thiaxanthene-2-sulfonamide NSC-108165 PDSP1_000626 Thiothixene (USP) 2-(Dimethylsulfamoyl)-(9-(4-methyl-1-piperazinyl)propylidene)thioxanthene Thiothixine AC1LJ0FG Tiotixeno [INN-Spanish] CHEBI:9571 {2-(Dimethylsulfamoyl)-[9-(4-methyl-1-piperazinyl)propylidene]thiox} anthene CP-12,252-1 base GFBKORZTTCHDGY-UWVJOHFNSA-N MLS006010662 Navan Orbinamon SAM002589997 (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide Thiothixene Hydrochloride (base) 5591-45-7 Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-, (Z)- AOB5787 trans-N,N-Dimethyl-9-(3-(4-methyl-piperazinyl)propylidene)thioxanthene-2-sulfonamide cid_941651 D00374 HY-108324 N,N-Dimethyl-9-(3-(4-methylpiperazin-1-yl)propylidene)-9H-thioxanthene-2-sulphonamide Navaron P-4657-B PDSP1_000038 T15560 (Z)-N,N-Dimethyl-9-(3-(4-methylpiperazin-1-yl)propylidene)-9H-thioxanthene-2-sulfonamide Thiothixene, meets USP testing specifications 9H-Thioxanthene-2-sulfonamide, N, {N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-,} (Z)- Tiotixene [INN] BIDD:PXR0153 UNII-LF886533UR component GFBKORZTTCHDGY-UWVJOHFNSA-N CP 12252-1 DB01623 LS-153667 N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]thioxanthene-2-sulfonamide NSC108165 PDSP2_000038 (9E)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide Thiothixene (Z) Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)- AKOS015850761 Tiotixenum CPD000058396 GTPL212 N,N-Dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)thiaxanthene-2-sulfonamide Navane P 4657B P-4657A SCHEMBL34305 (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide Thiothixene [USAN:BAN] 7318FJ13YJ Tiotixene AS-16925 trans-Thiothixene cis-N,N-Dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)thioxanthene-2-sulfonamide D0E0LQ Lopac0_001144 N,N-Dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-9H-thioxanthene-2-sulfonamide # NCGC00162353-01 PDSP1_000625 (Z)-Thiothixene Thiothixene, United States Pharmacopeia (USP) Reference Standard 9H-Thioxanthene-2-sulfonamide, N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]- Tiotixeno CCG-205218 ZINC30690433 CP-12,252-1 DTXSID2091542 MLS000028463 N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide Opera_ID_626 PDSP2_000622 (9E)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide Thiothixene hydrochloride 3313-26-6 Thioxanthene-2-sulfonamide, N,N-dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)-, (E)- AN-18958 Tiotixenum [INN-Latin] CHEMBL1201 CS-7959 HMS2230F08 N,N-Dimethyl-9-(3-(4-methyl-1-piperazinyl)propylidene)thioxanthene-2-sulfonamide Navane (TN) P-4657 B [ Show all ]
Inchi Key	GFBKORZTTCHDGY-UWVJOHFNSA-N
Inchi ID	InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
PubChem CID	941651
ChEMBL	CHEMBL1201
IUPHAR	212
BindingDB	78576
DrugBank	DB01623
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	320.0 nM	PMID8522988	BindingDB

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