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	Alpha-2A adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRA2A
Synonym	alpha2D alpha2A-AR alpha2A-adrenoceptor alpha2A-adrenergic receptor alpha2A Alpha-2AAR Adra-2 Adra-2a ADRA2 ADRA2R Adrenergic alpha 2A receptor adrenergic receptor Alpha-2 adrenergic receptor subtype C10 Alpha-2A adrenoceptor Alpha-2A adrenoreceptor [ Show all ]
Disease	Attention deficit hyperactivity disorder Sexual dysfunction Pain
Length	450
Amino acid sequence	MGSLQPDAGNASWNGTEAPGGGARATPYSLQVTLTLVCLAGLLMLLTVFGNVLVIIAVFTSRALKAPQNLFLVSLASADILVATLVIPFSLANEVMGYWYFGKAWCEIYLALDVLFCTSSIVHLCAISLDRYWSITQAIEYNLKRTPRRIKAIIITVWVISAVISFPPLISIEKKGGGGGPQPAEPRCEINDQKWYVISSCIGSFFAPCLIMILVYVRIYQIAKRRTRVPPSRRGPDAVAAPPGGTERRPNGLGPERSAGPGGAEAEPLPTQLNGAPGEPAPAGPRDTDALDLEESSSSDHAERPPGPRRPERGPRGKGKARASQVKPGDSLPRRGPGATGIGTPAAGPGEERVGAAKASRWRGRQNREKRFTFVLAVVIGVFVVCWFPFFFTYTLTAVGCSVPRTLFKFFFWFGYCNSSLNPVIYTIFNHDFRRAFKKILCRGDRKRIV
UniProt	P08913
Protein Data Bank	N/A
GPCR-HGmod model	P08913
3D structure model	This predicted structure model is from GPCR-EXP P08913.
BioLiP	N/A
Therapeutic Target Database	T11448
ChEMBL	CHEMBL1867
IUPHAR	25
DrugBank	BE0000289

Ligand

Name	Reboxetine
Molecular formula	C19H23NO3
IUPAC name	(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine
Molecular weight	313.397
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.0
Synonyms	BRD-K32814891-001-01-1 Davedax (TN) LS-178388 Prolift (TN) Solvex (TN) (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine 98769-81-4 CTK5I0084 Esreboxetine Norebox Reboxetine [INN] UNII-L8S50ZY490 (+)-(2S)-2-((S)-(2-Ethoxyphenoxy)phenylmethyl)morpholine (S,S)-( )-Reboxetine AJ-08295 API0006066 D0N8FQ GTPL4808 PNU-165442G SCHEMBL34534 ZINC6923 (2R)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine CHEBI:125535 DB12395 Morpholine, 2-((S)-(2-ethoxyphenoxy)phenylmethyl)-, (2S)- Tocris-1982 (2S)-2-[(S)-(2-ETHOXYPHENOXY)BENZYL]MORPHOLINE 98819-76-2 AKOS027393802 D01NJT Esreboxetine (USAN/INN) Norebox (TN) Reboxitine Vestra (+-)-(2R)-2-((alphaR)-alpha-(o-Ethoxyphenoxy)benzyl)morpholine (S,S)-reboxetine BDBM35226 Davedax L8S50ZY490 Prolift Solvex (2S)-2-[(S)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine 819S762 CHEMBL180101 Edronax (TN) NCGC00025335-01 Reboxetine (INN) UNII-947S0YZ36I component CBQGYUDMJHNJBX-OALUTQOASA-N (2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine AC1L2442 AN-4973 D09340 Esreboxetine [USAN:INN] PNU 165442g S-Reboxetine Vestra (TN) (2R)-2-[(R)-(2-ethoxyphenoxy)-phenylmethyl]morpholine 2-((2-ethoxyphenoxy)benzyl)morpholine methanesulfonate [ Show all ]
Inchi Key	CBQGYUDMJHNJBX-OALUTQOASA-N
Inchi ID	InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
PubChem CID	65856
ChEMBL	N/A
IUPHAR	N/A
BindingDB	35226
DrugBank	N/A
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	PMID11454918	BindingDB

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