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 2C
Species	Homo sapiens (Human)
Gene	HTR2C
Synonym	Serotonin receptor 2C serotonin 1c receptor 5-HT1C 5-HT2C 5-HT-2C 5-HT2C receptor 5-HTR2C 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled 5-hydroxytryptamine receptor 1C HTR1C 5-HT-1C [ Show all ]
Disease	Pain Sleep initiation and maintenance disorders; Primary insomnia; Schizophrenia Unspecified Depression Drug abuse Generalized anxiety disorder; Major depressive disorder Major depressive disorder Metabolic disorders Psychotic disorders Mood disorder Neurological disease Obesity Obesity; Diabetes Migraine headaches Anxiety disorder Alcohol use disorders Aggressive non-hodgkin's lymphoma [ Show all ]
Length	458
Amino acid sequence	MVNLRNAVHSFLVHLIGLLVWQCDISVSPVAAIVTDIFNTSDGGRFKFPDGVQNWPALSIVIIIIMTIGGNILVIMAVSMEKKLHNATNYFLMSLAIADMLVGLLVMPLSLLAILYDYVWPLPRYLCPVWISLDVLFSTASIMHLCAISLDRYVAIRNPIEHSRFNSRTKAIMKIAIVWAISIGVSVPIPVIGLRDEEKVFVNNTTCVLNDPNFVLIGSFVAFFIPLTIMVITYCLTIYVLRRQALMLLHGHTEEPPGLSLDFLKCCKRNTAEEENSANPNQDQNARRRKKKERRPRGTMQAINNERKASKVLGIVFFVFLIMWCPFFITNILSVLCEKSCNQKLMEKLLNVFVWIGYVCSGINPLVYTLFNKIYRRAFSNYLRCNYKVEKKPPVRQIPRVAATALSGRELNVNIYRHTNEPVIEKASDNEPGIEMQVENLELPVNPSSVVSERISSV
UniProt	P28335
Protein Data Bank	6bqg, 6bqh
GPCR-HGmod model	P28335
3D structure model	This structure is from PDB ID 6bqg.
BioLiP	BL0404805, BL0404806
Therapeutic Target Database	T83813
ChEMBL	CHEMBL225
IUPHAR	8
DrugBank	BE0004957, BE0004881, BE0000533

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	6-(2-(4-(Bis(4-fluorophenyl)methylene)piperidin-1-yl)-ethyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one 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 Tiserton (TN) KBio3_002025 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- Tox21_501083 6-(2-(4-(Bis(4-fluorophenyl);methylene);piperidin-1-yl);ethyl);-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one 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 SR-01000000024-4 KBio2_004900 6-(2-(4-(bis(4-fluorophenyl)methylene)piperidin-1-yl)ethyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one 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- Tox21_110251 KBioSS_002335 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- SR-01000000024 UNII-145TFV465S 6-(2-(4-(Bis(4-fluorophenyl)methylene)-1-piperidinyl)ethyl)-7-methyl-5H-thiazolo((3,2-a)pyrimidin-5-one 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 Tiserton KBio2_007468 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- Tox21_110251_1 5H-Thiazolo[3,2-a]pyrimidin-5-one,6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidinyl]ethyl]-7-methyl- KS-00001841 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 SR-01000000024-3 ZINC538314 [ 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
IC50	4.5 nM	PMID16469866	BindingDB
Ki	0.25 nM	PMID9225287, PMID7582481	PDSP,BindingDB
Ki	0.251189 - 6.30957 nM	PMID15322733	IUPHAR
Ki	0.44 nM	PMID16469866	BindingDB
Ki	1.62 nM	PMID11882920	BindingDB
Ki	1.62181 nM	PMID11882920	PDSP
Ki	1.8 nM	MedChemComm, (2015) 6:4:601, PMID27261181, http://pubs.rsc.org/en/content/articlepdf/2015/md/c4md00418c	PDSP,BindingDB,ChEMBL
Ki	6.60693 nM	PMID15322733	PDSP
Ki	6.61 nM	PMID15322733	BindingDB

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