Zhang Lab

University of Michigan

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 ●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

●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	Brolamfetamine
Molecular formula	C11H16BrNO2
IUPAC name	1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine
Molecular weight	274.158
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	2.6
Synonyms	2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethylamine((S)-(+)-DOB) 4-Bromo-DMA BDBM50005257 Brolamfetaminum [Latin] dl-2,5-Dimethoxy-4-bromoamphetamine L000010 UNII-67WJC4Y2QY (+/-)2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethylamine 32156-26-6 64638-07-9 Benzeneethanamine,4-bromo-2,5-dimethoxy-.alpha.-methyl-(.+/-.)- DTXSID5050428 NCGC00168267-02 (+)2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethylamine 2,5-Dimethoxy-4-bromoamphetamine 2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethylamine((-)-DOB) 4-Bromo-2,5-dimethoxyamphetamine AC1Q25W8 brolamfetamine[inn] DB01484 GTPL155 Racemic DOB (+-)-4-Bromo-2,5-dimethoxy-alpha-methylphenethylamine 1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine 2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethylamine(DOB) 4-DOB Benzeneethanamine, 4-bromo-2,5-dimethoxy-alpha-methyl- Brolanfetamina DOB LS-174368 [3H](+)DOB (-)-2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethylamine 2,5-Dimethoxy-(4-bromo)phenylisopropylamine 4-Bromo-2,5-dimethoxy-alpha-methylbenzeneethanamine 67WJC4Y2QY CHEMBL6607 FT-0666882 PDSP1_001355 (+-)-1-(4-Bromo-2,5-dimethoxyphenyl)-2-aminopropane 1-(2,5-Dimethoxyphenyl-4-bromo)-2-aminopropane 2,5-dimethoxy-4-bromoamphetamine, monohydrobromide, (S)-isomer 2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethylamine((R)-(-)-DOB) 4-Bromo-2,5-dimethoxyphenylisopropylamine ACM32156266 Brolamfetaminum DEA No. 7391 GTPL163 SCHEMBL714339 (+-)2,5-Dimethoxy-4-bromoamphetamine 2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethylamine[R(-)DOB] Benzeneethanamine, 4-bromo-2,5-dimethoxy-alpha-methyl-, (+-)- Brolanfetamina [Spanish] DOB-4 NCGC00168267-01 (+)-2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethylamine (-)2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethylamine 2,5-DIMETHOXY-4-BROMAMPHETAMIN 2-(4-Bromo-2,5-dimethoxy-phenyl)-1-methyl-ethylamine 4-Bromo-2,5-dimethoxy-amphetamine AC1L1WEM Brolamfetamine [INN] D00WEQ FXMWUTGUCAKGQL-UHFFFAOYSA-N PDSP2_001339 (+-)-2,5-Dimethoxy-4-bromoamphetamine 1-(4-Bromo-2,5-dimethoxyphenyl)-2-aminopropane [ Show all ]
Inchi Key	FXMWUTGUCAKGQL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
PubChem CID	62065
ChEMBL	CHEMBL6607
IUPHAR	163, 155
BindingDB	50005257
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Kd	0.794328 nM	PMID11562430, PMID8534270	IUPHAR
Ki	0.6 nM	PMID9933142	PDSP,BindingDB
Ki	0.630957 - 1.25893 nM	PMID15322733, PMID9933142	IUPHAR
Ki	1.17 nM	PMID15322733	BindingDB
Ki	1.1749 nM	PMID15322733	PDSP
Ki	1.51 nM	PMID10498829	BindingDB
Ki	1.51356 nM	PMID10498829	PDSP
Ki	3.3 nM	PMID10611640	PDSP,BindingDB
Ki	26.23 nM	Pierce & Peroutka, PMID1989	PDSP
Ki	41.0 nM	PMID8027974, PMID18847250	BindingDB,ChEMBL
Ki	81.0 nM	PMID10611640	PDSP,BindingDB

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218