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	5-Methoxy-N,N-dimethyltryptamine
Molecular formula	C13H18N2O
IUPAC name	2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine
Molecular weight	218.3
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	1.5
Synonyms	1H-Indole-3-ethanamine, 5-methoxy-N,N-dimethyl- (9CI) N,N-Dimethyl-5-methoxy tryptamine 3-(2-(N,N-Dimethylamino)ethyl)-5-methoxyindole NCGC00015654-05 5-MeO-DMT Oprea1_596468 5-Methoxydimethyltryptamine SBB003367 ANW-59888 WLN: T56 BMJ D2N1&1 GO1 C08309 D-5380 GTPL145 Indole, 3-(2-(dimethylamino)ethyl)-5-methoxy- (8CI) Maybridge3_000045 Methoxybufotenin 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N,N-dimethylamine 3-[2-(Dimethylamino)ethyl]-5-methoxyindole NCGC00023288-04 5-Methoxy-DMT PDSP2_000032 AB0013660 SMR000059066 BDBM30707 ZSTKHSQDNIGFLM-UHFFFAOYSA-N HMS3370M04 Indole,N-dimethylamino)ethyl]-5-methoxy- MFCD00005658 2-(5-methoxy-1H-indol-3-yl)ethyl-dimethyl-amine NCGC00015654-03 NSC88624 RP05082 AKOS005203483 TL8000106 Bufotenine, 5-Methoxydimethyltryptamine [2-(5-methoxyindol-3-yl)ethyl]dimethylamine CT 4334 FT-0082567 IDI1_011432 Lopac0_000724 2-(5-methoxy-1H-indol-3-yl)-ethyl-dimethyl-amine N,N-Dimethyl-5-methoxytryptamine 3-(2-Dimethylaminoethyl)-5-methoxyindole NCGC00015654-06 5-MeO-DMT solution, 1.0 mg/mL in methanol, certified reference material PDSP1_000032 5-methoxyindole 3-(2-(N,N-Dimethylamino)ethyl) SCHEMBL132733 API0007109 X0MKX3GWU9 CCG-204809 D0C5XQ HMS1431C01 INDOLE, 3-(2-(N,N-DIMETHYLAMINO)ETHYL)-5-METHOXY- MCULE-1161800007 Methoxydimethyltryptamines 2-(5-Methoxy-1H-indol-3-yl)-N,N-dimethylethanamine NCGC00015654-01 3-[2-(N,N-Dimethylamino)ethyl]-5-methoxy-indole NSC 88624 5-Methoxy-N,N-dimethyl-1H-indole-3-ethanamine PDSP2_000445 AB1007126 ST50308247 BRD-K34224286-001-07-1 [2-(5-METHOXY-1H-INDOL-3-YL)-ETHYL]-DIMETHYL-AMINE CHEMBL7257 DTXSID70144324 I05-0003 L000724 019D450 MLS000069438 3-(2-(N,N-Dimethyl)aminoethyl)-5-methoxyindole NCGC00015654-04 5-22-12-00027 (Beilstein Handbook Reference) O-Methylbufotenine 5-Methoxy-N,N-Dimethyltryptamine(5-MeO-DMT) RT-004787 AN-48328 UNII-X0MKX3GWU9 Bufotenine, O-methyl- CTK3J0837 FT-0601228 Indole, 3-(2-(dimethylamino)ethyl)-5-methoxy- LS-82935 1H-Indole-3-ethanamine, 5-methoxy-N,N-dimethyl- 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-ethanamine N,N-Dimethyl-5-methoxytryptamine, free base 3-(2-Dimethylaminoethyl)-5-methoxyindole; 3-[2-(Dimethylamino)ethyl]-5-methoxyindole; 5-MeO-DMT; 5-Methoxy-DMT; 5-OMe-DMT NCGC00023288-03 5-methoxy-3-N,N-dissopropylamino-ethylindole PDSP1_000447 5-OMe-DMT SDCCGMLS-0003129.P003 BC220661 ZINC57152 CHEBI:2086 DB-005455 HMS2235C20 Indole, 3-[2-(dimethylamino)ethyl]-5-methoxy- MeODMT Methylbufotenine 2-(5-Methoxy-1H-indol-3-yl)-N,N-dimethylethanamine # NCGC00015654-02 3-[2-(N,N-Dimethylamino)ethyl]-5-methoxyindole NSC-88624 5-Methoxy-N,N-dimethyl-1H-indole-3-ethylamine QC-3154 AC1L1CC9 STK368074 BRN 0164771 [2-(5-methoxy-1H-indol-3-yl)ethyl]dimethylamine cid_1832 EINECS 213-813-2 I382 Lopac-M-2381 1019-45-0 [ Show all ]
Inchi Key	ZSTKHSQDNIGFLM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
PubChem CID	1832
ChEMBL	CHEMBL7257
IUPHAR	145
BindingDB	30707
DrugBank	DB14010
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	462.0 nM	PMID16392816	BindingDB,ChEMBL
Emax	70.0 %	PMID16392816	ChEMBL
IC50	9.5 nM	PMID16392816	BindingDB
IC50	9.53 nM	PMID16392816	ChEMBL
K0.5	21.0 nM	PMID10514296	ChEMBL
Ki	14.0 nM	PMID2795135	BindingDB
Ki	92.0 nM	PMID26023814	BindingDB,ChEMBL
Ki	1600.0 nM	PMID10514296	BindingDB,ChEMBL

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