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 1E
Species	Homo sapiens (Human)
Gene	HTR1E
Synonym	5-hydroxytryptamine (serotonin) receptor 1E, G protein-coupled 5-HT1E_alpha 5-ht1e receptor 5-HT1E 5-HT-1E S31 Serotonin receptor 1E [ Show all ]
Disease	N/A
Length	365
Amino acid sequence	MNITNCTTEASMAIRPKTITEKMLICMTLVVITTLTTLLNLAVIMAIGTTKKLHQPANYLICSLAVTDLLVAVLVMPLSIIYIVMDRWKLGYFLCEVWLSVDMTCCTCSILHLCVIALDRYWAITNAIEYARKRTAKRAALMILTVWTISIFISMPPLFWRSHRRLSPPPSQCTIQHDHVIYTIYSTLGAFYIPLTLILILYYRIYHAAKSLYQKRGSSRHLSNRSTDSQNSFASCKLTQTFCVSDFSTSDPTTEFEKFHASIRIPPFDNDLDHPGERQQISSTRERKAARILGLILGAFILSWLPFFIKELIVGLSIYTVSSEVADFLTWLGYVNSLINPLLYTSFNEDFKLAFKKLIRCREHT
UniProt	P28566
Protein Data Bank	N/A
GPCR-HGmod model	P28566
3D structure model	This predicted structure model is from GPCR-EXP P28566.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2182
IUPHAR	4
DrugBank	BE0000476

Ligand

Name	FASDKYOPVNHBLU-UHFFFAOYSA-N
Molecular formula	C10H17N3S
IUPAC name	6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
Molecular weight	211.327
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	1.9
Synonyms	SCHEMBL195775 AC1L1J65 MCULE-4233228077 VZ30192 (+/-)-2-amino-6-(N-propylamino)-4,5,6,7-tetrahydrobenzothiazole 2,6-benzothiazolediamine, 4,5,6,7-tetrahydro-N~6~-propyl-, dihydrochloride ALBB-027263 HMS3370D06 N6-Propyl-4,5,6,7-tetrahydro-benzothiazole-2,6-diamine (+/-)2-amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole 6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine BEN629 I09-0213 N6-Propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine T5932 104617-86-9 AC1Q4W5N CHEMBL76399 MolPort-006-395-737 (+/-)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole 2-amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole AN-5403 HMS3393A21 N6-Propyl-4,5,6,7-tetrahydro-benzothiazole-2,6-diamine (Pramipexole, PPX) (S)-2-Amnio-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole A801038 Benzene,4-chloro-1-(trifluoromethoxy)-2-(trifluoromethyl)- L000492 N~6~-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride TRA0068140 (+/-) 2-amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole 2,6-benzothiazolediamine, 4,5,6,7-tetrahydro-n6-propyl- AKOS017258887 N'-propyl-4,5,6,7-tetrahydrobenzothiazole-2,6-diamine (+/-)-2-amino-6-propylamino-4,5,6,7-tetrahydrobenzthiazole BDBM50017550 HMS3657G15 N6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine [ Show all ]
Inchi Key	FASDKYOPVNHBLU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)
PubChem CID	4885
ChEMBL	CHEMBL76399
IUPHAR	N/A
BindingDB	50017550
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	<10000.0 nM	http://pdsp.med.unc.edu/pdsp.php	PDSP

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