BindingDB

null

SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12

InChI Key InChIKey=PAOANWZGLPPROA-RQXXJAGISA-N

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 35804

Adenosine receptor A2a/A2b(Rattus norvegicus)
Hokkaido University

Curated by ChEMBL

BDBM35804((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)copy SMILEScopy InChI

Ki: 8.80nMAssay Description:Binding affinity against adenosine A2 receptor in rat striatal membranes using [3H]NECA as radioligandMore data for this Ligand-Target Pair

PDB
UniProtKB/SwissProt
GoogleScholar

Purchase CHEMBL MCE
PC cid PC sid PDB Patents Similars

Details
BindingDB Entry DOI: 10.7270/Q20C4WD2PubMed PDB

3D Structure (crystal)

Adenosine receptor A2a/A2b(Rattus norvegicus)
Hokkaido University

Curated by ChEMBL

BDBM35804((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)copy SMILEScopy InChI

Ki: 8.80nMAssay Description:Inhibition of [3H]NECA binding to adenosine A2 receptor from rat striatal membranesMore data for this Ligand-Target Pair

PDB
UniProtKB/SwissProt
GoogleScholar

Purchase CHEMBL MCE
PC cid PC sid PDB Patents Similars

Details
BindingDB Entry DOI: 10.7270/Q2VT1SQZPubMed PDB

3D Structure (crystal)

Adenosine receptor A2a/A2b(Rattus norvegicus)
Hokkaido University

Curated by ChEMBL

BDBM35804((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)copy SMILEScopy InChI

Ki: 10nMAssay Description:Binding affinity against adenosine A2 receptor from rat striatum using [3H]NECA as radioligand.More data for this Ligand-Target Pair

PDB
UniProtKB/SwissProt
GoogleScholar

Purchase CHEMBL MCE
PC cid PC sid PDB Patents Similars

Details
BindingDB Entry DOI: 10.7270/Q22B8ZMCPubMed PDB

3D Structure (crystal)

Adenosine receptor A2a/A2b(Rattus norvegicus)
Hokkaido University

Curated by ChEMBL

BDBM35804((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)copy SMILEScopy InChI

Ki: 19nMAssay Description:Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680More data for this Ligand-Target Pair

PDB
UniProtKB/SwissProt
GoogleScholar

Purchase CHEMBL MCE
PC cid PC sid PDB Patents Similars

Details
BindingDB Entry DOI: 10.7270/Q2VD701MPubMed PDB

3D Structure (crystal)

Targets 5 ▿
- Adenosine receptor A2a 47
- Adenosine receptor A1 34
- Adenosine receptor A3 16
- Adenosine receptor A2b 8
- Adenosine receptor A2a/A2b 4
Publications 35 ▿
- J Med Chem 40: 2588-95 (1997) 11
- J Med Chem 42: 1384-92 (1999) 7
- ACS Med Chem Lett 2: 890-895 (2011) 6
- J Med Chem 57: 3623-50 (2014) 5
- ACS Med Chem Lett 5: 1043-8 (2014) 5
- J Med Chem 58: 3253-67 (2015) 5
- Bioorg Med Chem 21: 436-47 (2012) 5
- Bioorg Med Chem Lett 20: 1219-24 (2010) 5
- J Med Chem 38: 3581-5 (1995) 4
- J Med Chem 38: 1462-72 (1995) 4
- J Med Chem 55: 538-52 (2012) 4
- J Med Chem 47: 4041-53 (2004) 4
- J Med Chem 59: 947-64 (2016) 3
- J Med Chem 37: 3614-21 (1994) 3
- J Med Chem 35: 2881-90 (1992) 3
- J Med Chem 45: 420-9 (2002) 3
- J Med Chem 42: 3463-77 (1999) 2
- Br J Pharmacol 115: 1096-102 (1995) 2
- J Med Chem 35: 241-52 (1992) 2
- J Med Chem 59: 788-809 (2016) 2
- J Med Chem 33: 1919-24 (1990) 2
- Bioorg Med Chem Lett 8: 691-4 (1999) 2
- J Med Chem 44: 531-9 (2001) 2
- J Pharmacol Exp Ther 251: 47-55 (1989) 2
- Naunyn Schmiedebergs Arch Pharmacol 357: 1-9 (1998) 2
- Mol Pharmacol 57: 968-75 (2000) 2
- Eur J Med Chem 179: 310-324 (2019) 2
- J Med Chem 35: 2253-60 (1992) 2
- Mol Pharmacol 56: 705-13 (1999) 1
- Bioorg Med Chem 17: 4280-4 (2009) 1
- Bioorg Med Chem 16: 3825-30 (2008) 1
- Eur J Med Chem 106: 15-25 (2015) 1
- J Med Chem 34: 1334-9 (1991) 1
- J Med Chem 35: 4143-9 (1992) 1
- J Med Chem 35: 407-22 (1992) 1
Institutions 28 ▿
- [NIDDK] 12
- [National Institute of Diabetes and Digestive and Kidney Diseases] 9
- [Hokkaido University, Leiden University] 7
- [Hokkaido University, Leiden University] 7
- [TBA] 6
- [Merck Research Laboratories, Universit£ degli Studi di Ferrara, University of Bonn, Novartis Institutes for BioMedical Research] 5
- [Merck Research Laboratories, Universit£ degli Studi di Ferrara, University of Bonn, Novartis Institutes for BioMedical Research] 5
- [Merck Research Laboratories, Universit£ degli Studi di Ferrara, University of Bonn, Novartis Institutes for BioMedical Research] 5
- [Merck Research Laboratories, Universit£ degli Studi di Ferrara, University of Bonn, Novartis Institutes for BioMedical Research] 5
- [Universit£ di Camerino, National Institute of Diabetes, Universit£ di Milano, IIQAB (CSIC)] 4
- [Universit£ di Camerino, National Institute of Diabetes, Universit£ di Milano, IIQAB (CSIC)] 4
- [Universit£ di Camerino, National Institute of Diabetes, Universit£ di Milano, IIQAB (CSIC)] 4
- [Universit£ di Camerino, National Institute of Diabetes, Universit£ di Milano, IIQAB (CSIC)] 4
- [Leiden/Amsterdam Center for Drug Research, University of Virginia, University of Warwick] 3
- [Leiden/Amsterdam Center for Drug Research, University of Virginia, University of Warwick] 3
- [Leiden/Amsterdam Center for Drug Research, University of Virginia, University of Warwick] 3
- [ZENECA Pharmaceuticals, CIBA-Geigy Corporation, Novo Nordisk A/S, Yamasa Shoyu Co., Ltd, CIBA-GEIGY Corporation, Universität Würzburg, University of Ferrara, National Engineering Research Center for the Emergency Drug, Griffith University, Georgia Institute of Technology] 2
- [ZENECA Pharmaceuticals, CIBA-Geigy Corporation, Novo Nordisk A/S, Yamasa Shoyu Co., Ltd, CIBA-GEIGY Corporation, Universität Würzburg, University of Ferrara, National Engineering Research Center for the Emergency Drug, Griffith University, Georgia Institute of Technology] 2
- [ZENECA Pharmaceuticals, CIBA-Geigy Corporation, Novo Nordisk A/S, Yamasa Shoyu Co., Ltd, CIBA-GEIGY Corporation, Universität Würzburg, University of Ferrara, National Engineering Research Center for the Emergency Drug, Griffith University, Georgia Institute of Technology] 2
- [ZENECA Pharmaceuticals, CIBA-Geigy Corporation, Novo Nordisk A/S, Yamasa Shoyu Co., Ltd, CIBA-GEIGY Corporation, Universität Würzburg, University of Ferrara, National Engineering Research Center for the Emergency Drug, Griffith University, Georgia Institute of Technology] 2
- [ZENECA Pharmaceuticals, CIBA-Geigy Corporation, Novo Nordisk A/S, Yamasa Shoyu Co., Ltd, CIBA-GEIGY Corporation, Universität Würzburg, University of Ferrara, National Engineering Research Center for the Emergency Drug, Griffith University, Georgia Institute of Technology] 2
- [ZENECA Pharmaceuticals, CIBA-Geigy Corporation, Novo Nordisk A/S, Yamasa Shoyu Co., Ltd, CIBA-GEIGY Corporation, Universität Würzburg, University of Ferrara, National Engineering Research Center for the Emergency Drug, Griffith University, Georgia Institute of Technology] 2
- [ZENECA Pharmaceuticals, CIBA-Geigy Corporation, Novo Nordisk A/S, Yamasa Shoyu Co., Ltd, CIBA-GEIGY Corporation, Universität Würzburg, University of Ferrara, National Engineering Research Center for the Emergency Drug, Griffith University, Georgia Institute of Technology] 2
- [ZENECA Pharmaceuticals, CIBA-Geigy Corporation, Novo Nordisk A/S, Yamasa Shoyu Co., Ltd, CIBA-GEIGY Corporation, Universität Würzburg, University of Ferrara, National Engineering Research Center for the Emergency Drug, Griffith University, Georgia Institute of Technology] 2
- [ZENECA Pharmaceuticals, CIBA-Geigy Corporation, Novo Nordisk A/S, Yamasa Shoyu Co., Ltd, CIBA-GEIGY Corporation, Universität Würzburg, University of Ferrara, National Engineering Research Center for the Emergency Drug, Griffith University, Georgia Institute of Technology] 2
- [ZENECA Pharmaceuticals, CIBA-Geigy Corporation, Novo Nordisk A/S, Yamasa Shoyu Co., Ltd, CIBA-GEIGY Corporation, Universität Würzburg, University of Ferrara, National Engineering Research Center for the Emergency Drug, Griffith University, Georgia Institute of Technology] 2
- [Universit£ de Lille, University of South Florida] 1
- [Universit£ de Lille, University of South Florida] 1
Affinity: 1.4 to 6.3E+6 nM▿
- Ki 77
- IC50 1
- Kd 12
- EC50 19
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1