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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2b' and Ligand = 'BDBM50086165'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086165
PNG
(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C25H26IN5O4/c1-3-13-30-23-21(24(33)31(14-4-2)25(30)34)28-22(29-23)16-5-11-19(12-6-16)35-15-20(32)27-18-9-7-17(26)8-10-18/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
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PC cid
PC sid
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Article
PubMed
2.13n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Antagonist activity against human A2B adenosine receptor expressed in HEK-293 cells uisng [3H]-ZM-241,385 or [125I]-IABOPX


J Med Chem 43: 1165-72 (2000)


Article DOI: 10.1021/jm990421v
BindingDB Entry DOI: 10.7270/Q2M044NW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086165
PNG
(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C25H26IN5O4/c1-3-13-30-23-21(24(33)31(14-4-2)25(30)34)28-22(29-23)16-5-11-19(12-6-16)35-15-20(32)27-18-9-7-17(26)8-10-18/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
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PC cid
PC sid
UniChem

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Article
PubMed
2.13n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Antagonist activity against human adenosine A2B receptor


Eur J Med Chem 45: 3459-71 (2010)


Article DOI: 10.1016/j.ejmech.2010.04.039
BindingDB Entry DOI: 10.7270/Q2K074GG
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086165
PNG
(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C25H26IN5O4/c1-3-13-30-23-21(24(33)31(14-4-2)25(30)34)28-22(29-23)16-5-11-19(12-6-16)35-15-20(32)27-18-9-7-17(26)8-10-18/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
2.14n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair