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	ritanserin
Molecular formula	C27H25F2N3OS
IUPAC name	6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Molecular weight	477.574
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	5.2
Synonyms	Tox21_501083 L001003 6-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidin-1-yl}-ethyl)-7-methyl-thiazolo[3,2-a]pyrimidin-5-one (Ritanserin) MolPort-003-666-486 6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one NCGC00015877-07 AB00053288_14 NCGC00261768-01 B6898 R-55667 C27H25F2N3OS Ritanserina CTK5F7657 SMR000058511 DSSTox_GSID_42594 HMS2093E19 145TFV465S JUQLTPCYUFPYKE-UHFFFAOYSA-N 6-(2-(4-(Bis(4-fluorophenyl);methylene);piperidin-1-yl);ethyl);-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one SR-01000000024-4 LP01083 6-[2-[4-bis(4-Fluorophenyl)methylene]-1-piperidinyl]- NCGC00015877-02 6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[2,3-b]pyrimidin-5-one NCGC00015877-11 AJ-23387 NSC758470 BG0387 Ritanserin (USAN/INN) CCG-39338 Ritanserine [French] D0N2OM Spectrum3_001023 E2J (+)-6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one HMS3268O04 5H-Thiazolo(3,2-a)pyrimidin-5-one, 6-(2-(4-(bis(4-fluorophenyl)methylene)-1-piperidinyl)ethyl)-7-methyl- KBio2_004900 6-(2-(4-(bis(4-fluorophenyl)methylene)piperidin-1-yl)ethyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one Tox21_110251 6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one MLS000069360 6-[2-[4-[bis(4-fluorophenyl)-methylene]-1-piperidinyl]-ethyl]-5h-thiazolo[3,2-a]pyrimidin-5-one NCGC00015877-05 87051-43-2 NCGC00022447-05 API0004083 R 55,667 BSPBio_002805 Ritanserin [USAN:INN:BAN] CHEMBL267777 SBI-0051053.P003 DivK1c_000192 FT-0630948 I14-31889 5h-thiazolo[3,2-a]pyrimidin-5-one, 6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl- KBioSS_002335 SR-01000000024 UNII-145TFV465S Lopac-R-103 6-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidin-1-yl}-ethyl)-7-methyl-thiazolo[3,2-a]pyrimidin-5-one(Ritanserin) N,N-dialkyl-dipeptidylamines 6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidyl]ethyl]-7-methyl-thiazolo[3,2-a]pyrimidin-5-one NCGC00015877-08 AC1L1JJX NINDS_000192 BCP13728 REGID_for_CID_5074 CAS-87051-43-2 Ritanserina [Spanish] D05738 SPBio_001440 DSSTox_RID_80055 HMS2233M22 3726AC KBio1_000192 6-(2-(4-(Bis(4-fluorophenyl)methylene)-1-piperidinyl)ethyl)-7-methyl-5H-thiazolo((3,2-a)pyrimidin-5-one Tiserton 6-(2-(4-(Bis(p-fluorophenyl)methylene)-piperidino)ethyl)-7-methyl-5H-thiazolo-(3,2-a)pyrimidin-5-one LS-156826 6-[2-[4-[bis (4-Fluorophenyl)- methylene]-1-piperidinyl]-ethyl]- 5H-thiazolo[3,2-a]pyrimidin-5-one NCGC00015877-03 6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one NCGC00022447-03 AKOS015909799 Opera_ID_1609 BRD-K40887525-001-02-9 ritanserin serotonin antagonist CHEBI:64195 Ritanserinum Spectrum5_001504 ethyl]-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one (ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidin-1-yl}-ethyl)-7-methyl-2,3-dihydro-1H-indolizin-5-one HMS3373O19 5H-Thiazolo(3,2-a)pyrimidin-5-one, 6-(2-(4-bis(4-fluorophenyl)methylene)-1-piperidinyl)ethyl)-7-methyl- KBio2_007468 Tox21_110251_1 6-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidin-1-yl}-ethyl)-7-methyl-thiazolo[3,2-a]pyrimidin-5-one MLS001148629 6-[2-[4-[bis(4-fluorophenyl)-methylene]-1-piperidinyl]ethyl]-7-methyl-5H-thiazolo[3,2-a]-pyrimidin-5-one NCGC00015877-06 NCGC00178460-01 AX8150457 R-103 C-22775 Ritanserin, powder cid_5074 SCHEMBL49227 DSSTox_CID_22594 GTPL97 051R432 IDI1_000192 5H-Thiazolo[3,2-a]pyrimidin-5-one,6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl- KS-00001841 SR-01000000024-3 ZINC538314 Lopac0_001083 6-[2-[4-(bis(4-Fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one NCGC00015877-01 6-[2-[4-[Bis(4-fluorophenyl)Methylidene]piperidin-1-yl]ethyl]-7-Methyl-[1,3]thia NCGC00015877-09 AC1Q4NH0 NSC-758470 BDBM50001775 CC-34269 Ritanserine D0K8NW Spectrum2_001560 DTXSID9042594 HMS3263I08 KBio2_002332 6-(2-(4-(Bis(4-fluorophenyl)methylene)piperidin-1-yl)-ethyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one Tiserton (TN) 6-(2-(4-[Bis(4-fluorophenyl)methylene]-1-piperidinyl)ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one # MFCD00069341 6-[2-[4-[bis (4-Fluorophenyl)-methylene]-1-piperidinyl]-ethyl]-5H-thiazolo[3,2-a]pyrimidin-5-one NCGC00015877-04 6-[2-[4-[Bis(p-fluorophenyl)methylene]-piperidino]ethyl]-7-methyl-5H-thiazolo-[3,2-a]pyrimidin-5-one NCGC00022447-04 AN-16598 Pharmakon1600-01503421 BRD-K40887525-001-14-4 Ritanserin [USAN:BAN:INN] Ritanserinum [Latin] DB12693 Spectrum_001830 EU-0101083 (ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methylene]-piperidin-1-yl}-ethyl)-7-methyl-thiazolo[3,2-a]pyrimidin-5-one HMS500J14 5H-Thiazolo[3,2-a]pyrimidin-5-one, 6-[2-[4-bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl- KBio3_002025 [ Show all ]
Inchi Key	JUQLTPCYUFPYKE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
PubChem CID	5074
ChEMBL	CHEMBL267777
IUPHAR	97
BindingDB	50001775
DrugBank	DB12693
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
IC50	0.069 nM	PMID16469866	BindingDB
Ki	0.01 nM	PMID7582481	PDSP,BindingDB
Ki	0.083 nM	PMID16469866	BindingDB
Ki	0.25 nM	PMID9225287	PDSP,BindingDB
Ki	0.398107 nM	PMID10188965	IUPHAR
Ki	1.0 nM	PMID7582481	PDSP,BindingDB
Ki	1.09 nM	PMID7984267	PDSP,BindingDB
Ki	1.26 nM	Hoyer et al., PMID1987	PDSP
Ki	4.57 nM	PMID15322733	BindingDB
Ki	4.57088 nM	PMID15322733	PDSP
Ki	5.01187 nM	PMID15322733	IUPHAR
Ki	6.3 nM	Elliot & Kent, PMID1989	PDSP

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