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 2B
Species	Homo sapiens (Human)
Gene	HTR2B
Synonym	stomach fundus serotonin receptor serotonin receptor 2B 5-HT2F 5-HT-2B 5-HT2B 5-HT2B receptor 5-hydroxytryptamine (serotonin) receptor 2B, G protein-coupled [ Show all ]
Disease	Psychoses Migraine Irritable bowel syndrome Depression; Cerebral infarction Coronary heart disease Congestive heart failure Pulmonary arterial hypertension [ Show all ]
Length	481
Amino acid sequence	MALSYRVSELQSTIPEHILQSTFVHVISSNWSGLQTESIPEEMKQIVEEQGNKLHWAALLILMVIIPTIGGNTLVILAVSLEKKLQYATNYFLMSLAVADLLVGLFVMPIALLTIMFEAMWPLPLVLCPAWLFLDVLFSTASIMHLCAISVDRYIAIKKPIQANQYNSRATAFIKITVVWLISIGIAIPVPIKGIETDVDNPNNITCVLTKERFGDFMLFGSLAAFFTPLAIMIVTYFLTIHALQKKAYLVKNKPPQRLTWLTVSTVFQRDETPCSSPEKVAMLDGSRKDKALPNSGDETLMRRTSTIGKKSVQTISNEQRASKVLGIVFFLFLLMWCPFFITNITLVLCDSCNQTTLQMLLEIFVWIGYVSSGVNPLVYTLFNKTFRDAFGRYITCNYRATKSVKTLRKRSSKIYFRNPMAENSKFFKKHGIRNGINPAMYQSPMRLRSSTIQSSSIILLDTLLLTENEGDKTEEQVSYV
UniProt	P41595
Protein Data Bank	5tud, 5tvn, 6drx, 4ib4, 4nc3, 6dry, 6drz, 6ds0
GPCR-HGmod model	P41595
3D structure model	This structure is from PDB ID 5tud.
BioLiP	BL0425280, BL0425283, BL0425282, BL0239858, BL0239859, BL0265182, BL0265183, BL0368464, BL0425281, BL0385686,BL0385687, BL0425284, BL0425285, BL0425286, BL0368465, BL0425287
Therapeutic Target Database	T31204
ChEMBL	CHEMBL1833
IUPHAR	7
DrugBank	BE0000393

Ligand

Name	Agomelatine
Molecular formula	C15H17NO2
IUPAC name	N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
Molecular weight	243.306
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	2.7
Synonyms	MolPort-006-170-152 N-[2-(7-methoxy-1-naphthyl)ethyl]acetamide AC1L32UM PDSP2_001289 Agomelatine (INN) s1243 AM20090763 SR-01000944938-3 BC681920 Valdoxan CCG-221950 GTPL198 KS-1247 N-(2-(7-Methoxynaphth-1-yl)ethyl)acetamide AB01274769-01 N-[2-(7-Methoxynaphth-1-Yl)Ethyl]Acetamide AGO 178 RL01671 Agomelatine(INN) SC-20244 AOB4719 SW219177-1 BCPP000421 Valdoxan, Melitor, Thymanax, Agomelatine CHEMBL10878 DSSTox_GSID_57642 HMS3654B07 M-1683 112A762 N-[2-(7-Methoxy-1-naphthalenyl)ethyl]-acetamide; S-20098 ABP000593 PDSP1_001305 AGO178C S-20098 AJ-08251 SR-01000944938 B2262 Tox21_113772 CA0119 D02578 F0001-2383 KB-55264 MFCD00916659 N-(2-(7-Methoxy-1-naphthalenyl)ethyl)acetamide A19445 N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide Acetamide, N-(2-(7-methoxy-1-naphthalenyl)ethyl)- PDSP2_001767 Agomelatine [INN:BAN] S20098 AN-3547 ST2419642 BCP02084 Valdoxan (TN) CHEBI:134990 DB06594 HMS3604N09 L000528 N-(2-(7-Methoxynaphthalen-1-yl)ethyl)acetamide AB01274769_02 N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide AGO-178 RTC-070882 Agomelatine, >=98% (HPLC) SCHEMBL114476 API0000357 TC-070882 BDBM50035179 YJYPHIXNFHFHND-UHFFFAOYSA-N CS-0740 DSSTox_RID_97317 HY-17038 MCULE-3838308303 137R1N49AD 4CA-0129 N-[2-(7-Methoxy-1-naphthalenyl)ethyl]acetamide AC-3395 PDSP1_001784 S035 AKOS005145681 SR-01000944938-1 BBL029084 UNII-137R1N49AD CAS-138112-76-2 D0Y8UB FT-0657383 KS-00000V37 MLS006011913 N-(2-(7-methoxy-1-naphthyl)ethyl)acetamide AB0005091 N-[2-(7-Methoxy-naphthalen-1-yl)-ethyl]-acetamide(Agomelatine) Acetamide, N-[2-(7-methoxy-1-naphthalenyl)ethyl]- Q-102507 Agomelatine [INN] SB19508 ANW-45263 STL237728 BCP9000250 Valdoxan, Melitor, Thymanax, 138112-76-2 DSSTox_CID_31431 HMS3648G18 LS-9830 138112-76-2 N-[2-(7-Methoxy-1-naphthalenyl)ethyl]-acetamide AB2000727 NCGC00253646-01 AGO178 S 20098 Agomelatine/ SMR002530056 AWY Thymanax C15H17NO2 ZINC5608 CTK8B4489 DTXSID3057642 I14-1072 Melitor [ Show all ]
Inchi Key	YJYPHIXNFHFHND-UHFFFAOYSA-N
Inchi ID	InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
PubChem CID	82148
ChEMBL	CHEMBL10878
IUPHAR	198
BindingDB	50035179
DrugBank	DB06594
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	251.189 nM	PMID12750432	IUPHAR
Ki	257.04 nM	PMID12750432	PDSP
Ki	257.04 nM	PMID12750432	PDSP
Ki	257.04 nM	PMID12750432	BindingDB

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