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	zotepine
Molecular formula	C18H18ClNOS
IUPAC name	2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine
Molecular weight	331.858
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	4.8
Synonyms	DTXSID9023756 HMS3713E06 MolPort-003-986-686 SR-01000872710 Zoleptil 2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-thiepin Zotepine [INN:JAN] 2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine AKOS005066198 BRN 1435710 D01321 DB09225 Ethanamine, 2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethyl- L000902 NCGC00182081-04 Tox21_113135 2-((8-Chlorodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethylethanamine Zotepina [INN-Spanish] 2-Chloro-11-(2-dimethylaminoethoxy)-dibenzo(b,f)thiepine 5-17-04-00588 (Beilstein Handbook Reference) AS-12557 CCG-220422 DSSTox_GSID_23756 HDOZVRUNCMBHFH-UHFFFAOYSA- Majorpin Setous UNII-U29O83JAZW 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine Zotepine (JAN/INN) 2-[(8-Chlorodibenzo(Z)[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine AC1L1L0W BDBM35255 CHEMBL285802 D0T6QX Engramon I06-0493 NCGC00182081-02 SR-01000872710-1 ZOT 2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-thiepin [German] Zotepinum 26615-21-4 AOB5032 C18H18ClNOS DIBENZO(b,f)THIEPIN, 2-CHLORO-11-(2-(DIMETHYLAMINO)ETHOXY)- FT-0655460 Lodopin Nipolept Tox21_113135_1 2-((8-Chlorodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethylethylamine Zotepina [Spanish] 2-chloro-11-(2-dimethylaminoethoxy)dibenzo(b,f)thiepine 615Z214 B7563 CHEBI:32316 DSSTox_RID_77187 HDOZVRUNCMBHFH-UHFFFAOYSA-N MFCD00868143 Setous (TN) ZINC2264 2-(8-chlorobenzo[b][1]benzothiepin-6-yl)oxy-N,N-dimethylethanamine Zotepine [INN:BAN:JAN] 2-[(8-chlorodibenzo[b,f]-thiepin-10-yl)oxy]-N,N-dimethylethanamine ACM26615214 BG0572 Compound-4 Ethanamine, 2-((8-chlorodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethyl- InChI=1/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3 NCGC00182081-03 TL8002119 Zotepina 2-Chloro-11-(2-(dimethylamino)ethoxy)dibenzo(b,f)thiepin Zotepinum [INN-Latin] API0007219 CAS-26615-21-4 DSSTox_CID_3756 GTPL103 LS-61385 SCHEMBL114409 U29O83JAZW 2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethyl-ethanamine 2-[(3-chloro-5-benzo[b][1]benzothiepinyl)oxy]-N,N-dimethylethanamine A818524 BCP06661 [ Show all ]
Inchi Key	HDOZVRUNCMBHFH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
PubChem CID	5736
ChEMBL	CHEMBL285802
IUPHAR	103
BindingDB	35255
DrugBank	DB09225
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
Ki	5.01187 nM	PMID15821958	IUPHAR
Ki	6.0 nM	http://pdsp.med.unc.edu/pdsp.php	PDSP

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