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	Adenosine receptor A2b
Species	Bos taurus (Bovine)
Gene	ADORA2B
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	332
Amino acid sequence	MPLEAQDAVYVALELALAALSVTGNVLVCAAVGTSSALQTPTNYFLVSLAAADVAVGLFAIPFAVTISLGFCTDFHSCLFLACFVLVLTQSSIFSLLAVAVDRYLAVRVPLRYKSLVTGARARGVIAALWVLAFGIGLTPFLGWNDRKIATNCTEPGDAATNVSCCLIRCLFENVVPMSYMVYFNFFGCVLPPLLIMLVIYVKIFLVACRQLQRTELMDHSRTVLQREIHAAKSLALIVGIFALCWLPVHTINCASLFQPTWAKVKPKWAINTAILLSHANSAVNPIVYAYRNRDFRYTFHKIISRYILCRTHILKSGEGQVGSQPTLQLGL
UniProt	Q1LZD0
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	N/A
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	duloxetine
Molecular formula	C18H19NOS
IUPAC name	(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
Molecular weight	297.416
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.3
Synonyms	SMR000449282 539D594 AJ-26827 BDBM84745 CPD000449282 DTXSID6048385 HMS2051I05 LY-248686 NC00013 (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1 amine PDSP2_001369 (S)-N-methyl-3-(1-naphthalenyloxy)-3-(2-thienyl) propanamine Xeristar AB00639911_15 ANW-63714 CCG-100763 Cymbalta Duloxetine Boehringer Ingelheim J-003455 MFCD06801358 (+)-(S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamin NCGC00164559-04 (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine SAM001247059 116539-59-4 ZEUITGRIYCTCEM-KRWDZBQOSA-N AC1L1U0Q AX8017669 CHEMBL1175 D07880 FT-0657836 LS-172322 MolPort-003-847-038 (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine PDSP1_001385 (S)-Duloxetine SC-19047 UNII-O5TNM5N07U AKOS015851058 C18H19NOS CS-2885 HSDB 7368 LY248686 NCGC00164559-01 (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1-amine RL00632 (S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine 2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (gammaS)- Yentreve AB00639911_16 Ariclaim CHEBI:36795 Cymbalta (TN) Duloxetine [INN:BAN] J-523680 MLS000758267 (+)-(S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine monohydrochloride O5TNM5N07U (S)-(+)-N-methyl-3-(1-naphthaleneoxy)-3-(2-thienyl)propanamine SB19317 29E ZINC1536779 AC1Q57H7 BC209438 CM14423 DB00476 GTPL202 LY 248686 N-Methyl-gama-(1-naphthalenyloxy)-2-thiophenepropanamine (3s)-N-Methyl-3-(Naphthalen-1-Yloxy)-3-(Thiophen-2-Yl)propan-1-Amine PDSP2_000953 (S)-Duloxetine;LY248686 SCHEMBL8291 VA11973 AB00639911-13 AN-15424 CAS_136434-34-9 CTK8B9954 Duloxetine (INN) HY-B0161 methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine NCGC00164559-02 (3s)-n-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1amine RTC-064103 (S)-N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine 2-Thiophenepropanamine, N-methyl-gamma-(1-naphthalenyloxy)-, (S)- Yentreve (TN) AC-15704 AS-35259 D01AXB duloxetine, (+)-isomer KB-211921 MLS001423946 (3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine PDSP1_000969 (S)-(+)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine SBI-0206832.P001 [ Show all ]
Inchi Key	ZEUITGRIYCTCEM-KRWDZBQOSA-N
Inchi ID	InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
PubChem CID	60835
ChEMBL	CHEMBL1175
IUPHAR	202
BindingDB	84745
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	1000.0 nM	PMID11750180	BindingDB

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