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	Homo sapiens (Human)
Gene	HTR2A
Synonym	5-HT-2 serotonin receptor 2A serotonin 5HT-2 receptor 5-HT-2A 5-HT2A receptor 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled 5Ht-2 'D' receptor [ Show all ]
Disease	Depression Unspecified Diabetes Erythropoietic porphyria Fibromyalgia Sleep disorders Schizophrenia Psychiatric disorder Pancreatitis Mood disorder Migraine Hemorrhoids Glaucoma Central nervous system disease Cardiovascular disorder Addiction Schizophrenia; Sleep maintenance insomnia Alcohol use disorders Anxiety disorder [ Show all ]
Length	471
Amino acid sequence	MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENKKPLQLILVNTIPALAYKSSQLQMGQKKNSKQDAKTTDNDCSMVALGKQHSEEASKDNSDGVNEKVSCV
UniProt	P28223
Protein Data Bank	6a93, 6a94
GPCR-HGmod model	P28223
3D structure model	This structure is from PDB ID 6a93.
BioLiP	BL0441025,BL0441028, BL0441031, BL0441030,BL0441033, BL0441029,BL0441032, BL0441026, BL0441024,BL0441027
Therapeutic Target Database	T32060
ChEMBL	CHEMBL224
IUPHAR	6
DrugBank	BE0000451

Ligand

Name	histamine
Molecular formula	C5H9N3
IUPAC name	2-(1H-imidazol-5-yl)ethanamine
Molecular weight	111.148
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	-0.7
Synonyms	Histamium Spectrum_000845 IDI1_000308 WLN: T5M CNJ D2Z KB-220202 KBio2_006461 KS-00000XSS MFCD00005210 NCGC00015513-05 NCGC00093371-03 H7125_SIGMA Opera_ID_1772 Histamine, >=97.0% SDCCGMLS-0066601.P001 AC1Q54BV 2-(1H-Imidazol-5-yl)ethylamine ANW-50461 2-imidazol-5-ylethylamine beta-Aminoethylglyoxaline 2631-EP2277566A2 Bio2_000869 2631-EP2286811A1 CAS-51-45-6 2631-EP2298734A2 CTK5C2901 2631-EP2305648A1 DSSTox_RID_76884 2631-EP2311831A1 4-(2-Aminoethyl)-1H-imidazole 056H928 714I940 1H-Imidazole-5-ethanamine SPBio_000729 HMS1990G19 Theramine Imidazole-4-ethylamine ZINC388081 KBio2_000457 KBio3_001344 L000292 MolPort-002-042-264 NCGC00015513-08 F411C768-A159-4FC0-A195-291A08BB03AA NINDS_000308 Histamine (DCF) RP00535 Histamine, EuropePharmacopoeia (EP) Reference Standard AKOS000274386 2-(3H-imidazol-4-yl)ethylamine BBL004932 2631-EP2269989A1 beta-Imidazolyl-4-ethylamine 2631-EP2277569A2 BR-47510 2631-EP2292280A1 CHEBI:18295 2631-EP2298776A1 2631-EP2305677A1 Eramin 2631-EP2316459A1 (1H-imidazol-4-yl)ethylamine 5-Imidazoleethylamine 1416954-63-6 924364-91-0 2-(1H-imidazol-4-yl)ethan-1-amine Histaminum Spectrum4_000960 HY-B1204 TR-018324 Istamina [Italian] KBio2_003893 KBioSS_000457 LS-75835 NCGC00015513-03 NCGC00015513-11 GTPL1204 NSC33792 Histamine [USAN] SBI-0050577.P004 2-(1H-Imidazol-4-yl)ethylamine AM20100377 2-imidazol-4-yl-Ethylamine BDBM50121205 2631-EP2275420A1 Bio1_001465 2631-EP2280001A1 C-5322 2631-EP2295409A1 CS-4697 2631-EP2305260A1 DSSTox_CID_3125 2631-EP2311802A1 2631-EP2371814A1 .beta.-Aminoethylimidazole 64422-25-9 1avn AC-13185 SMP1_000151 HMS1362G19 ST073926 IDI1_002144 Y9749 KB-237398 KBio3_000853 L-Histamin base MLS000069447 NCGC00015513-06 Ethylamine, 2-imidazol-4-yl- NCGC00093371-04 Histamin peremin Histamine, analytical standard AC1Q54BW 2-(3H-Imidazol-4-yl)-ethylamine b-Imidazolyl-4-ethylamine 2-[4-Imidazolyl]ethylamine beta-Aminoethylimidazole 2631-EP2277567A1 bmse000744 2631-EP2287165A2 CCG-204684 2631-EP2298767A1 D04USC 2631-EP2305652A2 DTXSID4023125 2631-EP2314574A1 4-(2-Aminoethyl)imidazole 1qft Spectrum2_000665 HMS3403G19 Tox21_110166 IN1471 [2-(1H-imidazol-4-yl)ethyl]amine KBio2_001325 KBioGR_000457 Lopac-H-7250 NCGC00015513-01 NCGC00015513-09 Free histamine NSC 33792 Histamine Base RTR-018324 Histamine, Free Base 2-(1H-Imidazol-4-yl)ethanamine AKOS009158347 2-(4-Imidazolyl)ethanamine BC205752 2631-EP2269990A1 Bio1_000487 2631-EP2277570A2 BSPBio_001117 2631-EP2292619A1 2631-EP2300422A1 DB05381 2631-EP2308873A1 Ergamine 2631-EP2316824A1 163355-EP2270002A1 AB00053481_20 Histaminum (TN) Spectrum5_000796 I05-0627 UNII-820484N8I3 J-505349 KBio2_005593 KBioSS_001325 MCULE-4970362785 NCGC00015513-04 NCGC00093371-02 GTPL1247 NTYJJOPFIAHURM-UHFFFAOYSA-N Histamine, 97% SCHEMBL2279 2-(1H-imidazol-5-yl)ethanamine AN-24395 2-Imidazol-4-ylethylamine BDBM7966 2631-EP2277565A2 Bio2_000389 2631-EP2281563A1 C00388 2631-EP2295423A1 CTK1G9684 2631-EP2305640A2 DSSTox_GSID_23125 2631-EP2311803A1 3h-histamine .beta.-Imidazolyl-4-ethylamine 65592-96-3 1H-Imidazole-4-ethanamine AC1L19ZT SMR000059091 HMS1792G19 STK346752 Imidazole, 4-(2-aminoethyl)- ZERO/004089 KBio1_000308 KBio3_000854 L-histamine MolPort-001-785-597 NCGC00015513-07 F2173-0575 NCGC00093371-05 Racemic histamine Histamine, base, >=97.0% (NT) AJ-70500 2-(3H-imidazol-4-yl)ethanamine BB 0241907 2631-EP2268638A1 beta-aminothethylglyoxaline 2631-EP2277568A2 BP-11484 2631-EP2287166A2 CCRIS 6535 2631-EP2298772A1 D08040 2631-EP2305668A1 EINECS 200-100-6 2631-EP2314587A1 4-Imidazoleethylamine 820484N8I3 2-(1H-Imidazol-4-yl)-ethylamine Histamine, Vetec(TM) reagent grade, >=97% Spectrum3_000452 HSDB 3338 Tox21_110166_1 Istamina [3H]histamine KBio2_003025 KBioGR_001580 Lopac0_000595 NCGC00015513-02 NCGC00015513-10 FT-0627839 NSC-33792 Histamine Dihydrochloride (Salt/Mix) SBB012708 2-(1H-Imidazol-4-yl)ethanamine # ALBB-005968 2-(4-Imidazolyl)ethylamine BCBcMAP01_000250 2631-EP2270002A1 Bio1_000976 2631-EP2277848A1 BSPBio_002124 2631-EP2292620A2 CHEMBL90 2631-EP2301937A1 DivK1c_000308 2631-EP2311801A1 Ergotidine 2631-EP2316831A1 .beta.-Aminoethylglyoxaline 51-45-6 163355-EP2284166A1 AB00053481_21 [ Show all ]
Inchi Key	NTYJJOPFIAHURM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
PubChem CID	774
ChEMBL	CHEMBL90
IUPHAR	1204, 1247
BindingDB	7966, 50121205
DrugBank	DB05381
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	<10000.0 nM	Elliot & Kent, PMID1989	PDSP

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