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	Rattus norvegicus (Rat)
Gene	Htr2a
Synonym	serotonin 5HT-2 receptor 5Ht-2 'D' receptor 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 5-HT2A receptor 5-HT-2A 5-HT-2 serotonin receptor 2A [ Show all ]
Disease	N/A for non-human GPCRs
Length	471
Amino acid sequence	MEILCEDNISLSSIPNSLMQLGDGPRLYHNDFNSRDANTSEASNWTIDAENRTNLSCEGYLPPTCLSILHLQEKNWSALLTTVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAIWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVAFFIPLTIMVITYFLTIKSLQKEATLCVSDLSTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYAGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNENVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENRKPLQLILVNTIPALAYKSSQLQVGQKKNSQEDAEQTVDDCSMVTLGKQQSEENCTDNIETVNEKVSCV
UniProt	P14842
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL322
IUPHAR	6
DrugBank	N/A

Ligand

Name	trazodone
Molecular formula	C19H22ClN5O
IUPAC name	2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
Molecular weight	371.869
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	2.8
Synonyms	Trazodonum [INN-Latin] Desyrel(trazodone hcl salt) Trittico (TN) I06-1977 KBioGR_001110 1,2,4-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)- Molipaxin 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,5-a]pyridin-3-one NCGC00016035-06 AB00053648-14 Oleptro API0000873 SBI-0051126.P003 BPBio1_000248 Spectrum4_000755 CAS-25332-39-2 Trazodona Desirel Trazonil EC 243-317-1 ZINC538483 KBio1_000196 Lopac-T-6154 19794-93-5 NCGC00016035-01 NCGC00016035-09 AC-6778 Prestwick0_000292 BCP07176 Sideril BRN 0628010 Thombran (TN) D00USF Trazodone [INN:BAN] Desyrel (TN) Trialodine (TN) GTPL213 KBio2_007040 M979 2-(3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one # NCGC00016035-04 8-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-1,7,8-triazabicyclo[4.3.0]nona-2,4,6-trien-9-one hydrochloride NCGC00024405-03 AKOS015896423 Prestwick3_000292 Beneficat (TN) Spectrum2_000854 C07156 Trazodil DB00656 Trazodonum [Latin] DivK1c_000196 UNII-YBK48BXK30 I14-31859 KBioSS_001904 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one, 2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]- Molipaxin (TN) 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one NCGC00016035-07 AB00053648_15 Oprea1_185901 AX8215176 SC-77266 BRD-K70778732-003-05-1 Spectrum5_000974 CCG-205233 Trazodona [INN-Spanish] trazodone (Desyrel) Desirel (TN) Trazorel (TN) EINECS 243-317-1 KBio2_001904 Lopac0_001159 2-(3-(4-(3-Chlorophenyl)piperazin-1-yl)propyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one NCGC00016035-02 NCGC00016035-10 AC1L1KK2 Prestwick1_000292 BDBM50073444 SPBio_000867 BSPBio_000224 Tradozone CHEMBL621 D08626 Trazodonum Desyrel Dividose Trittico HSDB 7048 KBio3_002540 MCULE-8110542411 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one NCGC00016035-05 8-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,8,9-triazabicyclo[4.3.0]nona-2,4,9-trien-7-one NINDS_000196 AN-9679 s-Triazolo(4,3-a)pyridin-3(2H)-one, 2-(3-(4-(m-chlorophenyl)-1-piperazinyl)propyl)- BG0346 Spectrum3_001560 C19H22ClN5O Trazodon Trazodona [Spanish] Deprax (TN) Trazolan DTXSID5045043 YBK48BXK30 IDI1_000196 L000771 1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one,2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]- MolPort-003-850-601 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one NCGC00016035-08 AB00053648_16 PHLBKPHSAVXXEF-UHFFFAOYSA-N BC209162 SCHEMBL28167 BRD-K70778732-003-15-0 Spectrum_001424 CHEBI:9654 Trazodone (INN) Desyrel Trialodine FT-0658382 KBio2_004472 LS-156735 2-(3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one NCGC00016035-03 794T935 NCGC00016035-12 AJ-23398 Prestwick2_000292 Beneficat SPBio_002443 BSPBio_003040 Trazalon CTK4E2359 [ Show all ]
Inchi Key	PHLBKPHSAVXXEF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
PubChem CID	5533
ChEMBL	CHEMBL621
IUPHAR	213
BindingDB	50073444
DrugBank	DB00656
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	17.0 nM	PMID9986703	BindingDB,ChEMBL
Inhibition	78.0 %	PMID9986703	ChEMBL
Ki	1.94 nM	PMID2905001	BindingDB
Ki	6.0 nM	PMID8876023	BindingDB
Ki	6.30957 - 19.9526 nM	PMID11104741, PMID8876023	IUPHAR
Ki	19.8 nM	PMID11104741	BindingDB
Ki	20.0 nM	PMID9400006	BindingDB

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