Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●ATGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred ●TCRfinder

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●TM-search ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●DeepMSA2 ●rMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●HPmod ●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	1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine
Molecular formula	C11H16INO2
IUPAC name	1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine
Molecular weight	321.158
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	2.5
Synonyms	Lopac0_000466 PDSP2_001367 4-DOI AKOS015965128 CHEBI:64629 DOI,(-) FT-0666888 NCGC00015302-03 RW3494 (+-)-DOI 2,5-Dimethoxy-4-iodoamphetamine 64584-34-5 Benzeneethanamine, 4-iodo-2,5-dimethoxy-alpha-methyl- CTK8J8388 KB-214892 OOM10GW9UE [125I]2,5-dimethoxy-4-iodoamphetamine 1-(2,5-Dimethoxy-4-iodophenyl)-2-aminopropane 2-(4-iodo-2,5-dimethoxyphenyl)-1-methylethylamine AC1L1B0E C11H16INO2 DOI LS-176383 QC-2023 4-Iodo-2,5-dimethoxy-alpha-methylbenzeneethanamine AX8051181 DOI-P GTPL147 NCGC00015302-04 SCHEMBL293580 2,5-dimethoxy-4-iodoamphetamine hydrochloride 82830-53-3 BGMZUEKZENQUJY-UHFFFAOYSA- D07XTU L000011 PDSP1_001383 [125I]4-iodo-2,5-dimethoxyphenylisopropylamine 1-(4-Iodo-2,5-dimethoxyphenyl)-2-aminopropane AC1Q1QZQ CCG-204558 DOI,(+) DTXSID7040520 MFCD05662244 Racemic DOI ( -)-DOI 2,5-dimethoxy 4-iodoamphetamine 4-Iodo-2,5-dimethoxyamphetamine BDBM28582 CHEMBL6616 InChI=1/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3 NCGC00162163-01 UNII-OOM10GW9UE 1-(2,5-dimethoxy-4-iodopheny)-2-aminopropane 2,5-Dimethoxy-4-iodophenylisopropylamine 9890AB BGMZUEKZENQUJY-UHFFFAOYSA-N DB-008006 [ Show all ]
Inchi Key	BGMZUEKZENQUJY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
PubChem CID	1229
ChEMBL	CHEMBL6616
IUPHAR	147
BindingDB	28582
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
ED50	0.11 mg.kg-1	PMID10090793	ChEMBL
ED50	0.3 umol.kg-1	PMID10090793	ChEMBL
Ki	0.53 nM	PMID2795135	BindingDB
Ki	0.79 nM	PMID7984267	BindingDB
Ki	0.89 nM	PMID2795135	BindingDB
Ki	2.51 nM	PMID7984267	BindingDB
Ki	19.0 nM	PMID18296055	BindingDB,ChEMBL
Ki	57.54 nM	PMID7984267	BindingDB
Ki	79.4328 nM	PMID11040033	IUPHAR
Ki	87.09 nM	PMID7984267	BindingDB

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