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	amisulpride
Molecular formula	C17H27N3O4S
IUPAC name	4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
Molecular weight	369.48
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	1.5
Synonyms	CHEMBL243712 4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide EINECS 275-831-7 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide HMS3369K09 AB0008029 L000106 AKOS005567252 MLS001424039 Amisulpride [INN:BAN] NCGC00092310-04 Amisulpridum [INN-Latin] PubChem18224 BCPP000404 SMR000449309 CAS-71675-85-9 STK635172 SW197490-3 CTK8B3282 Deniban (TN) 4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-benzamide GTPL963 675A859 HMS3713N06 AB00639933_10 LS41262 Amisulprida MolPort-029-999-733 Amisulpride, British Pharmacopoeia (BP) Reference Standard NSC-760085 APD421 SAM001246639 BG0361 Solian (TN) CCG-100860 Tox21_501133 DAN 2163 4-amino-5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide DSSTox_RID_80058 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide HMS3263D07 K214 AC-6820 MLS000758258 Amisulpride (INN) NCGC00092310-02 Amisulpride; NTJOBXMMWNYJFB-UHFFFAOYSA-N BCP02089 SCHEMBL34126 C17H27N3O4S SR-01000759303 CHEBI:64045 CPD000449309 DB06288 4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-o-anisamide FC0018 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide HMS3393K10 AB00639933-07 LP01133 Aminosultopride MLS006011769 Amisulpride [INN] NCGC00092310-06 AN-6961 RL04735 BDBM81790 Socian CAS_71675-85-9 STL454297 Tox21_113392 D03ELL (plusmn)-amisulpride DSSTox_CID_22613 4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide HMS2051K10 71675-85-9 HY-14545 AB1009624 MCULE-4239265090 Amisulprida [INN-Spanish] NC00110 Amisulpride, European Pharmacopoeia (EP) Reference Standard NSC760085 API0005392 SAM001246966 BRD-A60197193-001-05-4 Solian, 71675-85-9 CCG-220622 W-104511 DAN-2163 4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-anisamid DTXSID5042613 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-methoxybenzenecarboximidic acid HMS3268L09 A837282 KS-00000XK6 AC1L1D1X MLS000759450 Amisulpride for system suitability, European Pharmacopoeia (EP) Reference Standard NCGC00092310-03 Amisulpridum Pharmakon1600-01502285 BCP9000294 SL-91.1077 CA0133 SR-01000759303-5 CS-1791 Deniban 4-amino-N-((1-ethylpyrrolidin-2-yl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide FT-0630805 4-azanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-benzamide HMS3657E11 AB00639933-09 LS-25532 Amisulpiride MolPort-003-983-463 Amisulpride, >=98% (HPLC) NCGC00261818-01 ANW-42197 S1280 Benzamide, 4-amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxy- Solian CC-24086 Sulpitac Tox21_113392_1 D07310 DSSTox_GSID_42613 4-amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-ethylsulfonyl-2-methoxybenzamide HMS2235M16 I06-0334 ABP000597 MFCD00866691 NCGC00092310-01 Amisulpride/ NSC_2159 AS-13890 SC-23161 C-21104 Solian, Amisulpride CCG-222437 [ Show all ]
Inchi Key	NTJOBXMMWNYJFB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
PubChem CID	2159
ChEMBL	CHEMBL243712
IUPHAR	963
BindingDB	81790
DrugBank	DB06288
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	PMID19337725	PDSP,BindingDB

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