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 2A
Species	Homo sapiens (Human)
Gene	HTR2A
Synonym	5-HT-2 serotonin receptor 2A serotonin 5HT-2 receptor 5-HT-2A 5-HT2A receptor 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 5Ht-2 'D' receptor [ Show all ]
Disease	Depression Unspecified Diabetes Erythropoietic porphyria Fibromyalgia Sleep disorders Schizophrenia Psychiatric disorder Pancreatitis Mood disorder Migraine Hemorrhoids Glaucoma Central nervous system disease Cardiovascular disorder Addiction Schizophrenia; Sleep maintenance insomnia Alcohol use disorders Anxiety disorder [ Show all ]
Length	471
Amino acid sequence	MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENKKPLQLILVNTIPALAYKSSQLQMGQKKNSKQDAKTTDNDCSMVALGKQHSEEASKDNSDGVNEKVSCV
UniProt	P28223
Protein Data Bank	6a93, 6a94
GPCR-HGmod model	P28223
3D structure model	This structure is from PDB ID 6a93.
BioLiP	BL0441025,BL0441028, BL0441031, BL0441030,BL0441033, BL0441029,BL0441032, BL0441026, BL0441024,BL0441027
Therapeutic Target Database	T32060
ChEMBL	CHEMBL224
IUPHAR	6
DrugBank	BE0000451

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	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 SW197490-3 CTK8B3282 Deniban (TN) 4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-benzamide GTPL963 HMS3263D07 K214 AC-6820 MLS000758258 Amisulpride (INN) NCGC00092310-02 Amisulpride; NTJOBXMMWNYJFB-UHFFFAOYSA-N BCP02089 SCHEMBL34126 C17H27N3O4S SR-01000759303 CHEBI:64045 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 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 CPD000449309 DB06288 4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-o-anisamide FC0018 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 Tox21_113392 D03ELL (plusmn)-amisulpride DSSTox_CID_22613 4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide 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 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 W-104511 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 CS-1791 Deniban 4-amino-N-((1-ethylpyrrolidin-2-yl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide FT-0630805 HMS2235M16 I06-0334 ABP000597 MFCD00866691 NCGC00092310-01 Amisulpride/ NSC_2159 AS-13890 SC-23161 C-21104 Solian, Amisulpride CCG-222437 Tox21_113392_1 D07310 DSSTox_GSID_42613 4-amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-ethylsulfonyl-2-methoxybenzamide 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 CHEMBL243712 4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide EINECS 275-831-7 [ 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
	N/A	N/A	DrugBank
Ki	630.96 nM	PMID17880057	ChEMBL
Ki	8304.0 nM	PMID19337725	PDSP,BindingDB

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