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BDBM50023395 (4-{3-[2-(4-Azido-3-iodo-phenyl)-ethyl]-2,6-dioxo-1-propyl-2,3,6,9-tetrahydro-1H-purin-8-yl}-phenoxy)-acetic acid::CHEMBL164623

SMILES: CCCn1c(=O)n(CCc2ccc(N=[N+]=[N-])c(I)c2)c2[nH]c(nc2c1=O)-c1ccc(OCC(O)=O)cc1

InChI Key: InChIKey=KVYDVJREYLSFDF-UHFFFAOYSA-N

Data: 1 KI  2 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50023395   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine A1 receptor


(BOVINE)
BDBM50023395
PNG
((4-{3-[2-(4-Azido-3-iodo-phenyl)-ethyl]-2,6-dioxo-...)
Show SMILES CCCn1c(=O)n(CCc2ccc(N=[N+]=[N-])c(I)c2)c2[nH]c(nc2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H22IN7O5/c1-2-10-32-23(35)20-22(28-21(27-20)15-4-6-16(7-5-15)37-13-19(33)34)31(24(32)36)11-9-14-3-8-18(29-30-26)17(25)12-14/h3-8,12H,2,9-11,13H2,1H3,(H,27,28)(H,33,34)
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PC sid
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Article
PubMed
n/an/an/a 24n/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 receptor of bovine brain membranes


J Med Chem 31: 745-51 (1988)


Article DOI: 10.1021/jm00399a010
BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50023395
PNG
((4-{3-[2-(4-Azido-3-iodo-phenyl)-ethyl]-2,6-dioxo-...)
Show SMILES CCCn1c(=O)n(CCc2ccc(N=[N+]=[N-])c(I)c2)c2[nH]c(nc2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H22IN7O5/c1-2-10-32-23(35)20-22(28-21(27-20)15-4-6-16(7-5-15)37-13-19(33)34)31(24(32)36)11-9-14-3-8-18(29-30-26)17(25)12-14/h3-8,12H,2,9-11,13H2,1H3,(H,27,28)(H,33,34)
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Article
PubMed
5.40E+3n/an/an/an/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets


J Med Chem 31: 745-51 (1988)


Article DOI: 10.1021/jm00399a010
BindingDB Entry DOI: 10.7270/Q2D21Z57
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50023395
PNG
((4-{3-[2-(4-Azido-3-iodo-phenyl)-ethyl]-2,6-dioxo-...)
Show SMILES CCCn1c(=O)n(CCc2ccc(N=[N+]=[N-])c(I)c2)c2[nH]c(nc2c1=O)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H22IN7O5/c1-2-10-32-23(35)20-22(28-21(27-20)15-4-6-16(7-5-15)37-13-19(33)34)31(24(32)36)11-9-14-3-8-18(29-30-26)17(25)12-14/h3-8,12H,2,9-11,13H2,1H3,(H,27,28)(H,33,34)
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Article
PubMed
n/an/an/a 1.20n/an/an/an/an/a



University of Virginia School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor in rat brain membrane(KD)


J Med Chem 31: 752-6 (1988)


Article DOI: 10.1021/jm00399a011
BindingDB Entry DOI: 10.7270/Q28916FW
More data for this
Ligand-Target Pair