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BDBM50365310 CHEMBL1955916

SMILES: CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCc2nc3ccc(Br)cc3[nH]2)no1

InChI Key: InChIKey=PZXWNFHYCQSQAL-UHFFFAOYSA-N

Data: 4 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50365310   
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 receptor A2b


(Homo sapiens (Human))
BDBM50365310
PNG
(CHEMBL1955916)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCc2nc3ccc(Br)cc3[nH]2)no1
Show InChI InChI=1S/C22H22BrN7O4/c1-3-7-29-20-18(21(31)30(8-4-2)22(29)32)26-19(27-20)15-10-17(28-34-15)33-11-16-24-13-6-5-12(23)9-14(13)25-16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,24,25)(H,26,27)
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PubMed
4.10n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE2029-F20 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 120 mins by scintillation counting


J Med Chem 55: 797-811 (2012)


Article DOI: 10.1021/jm201292w
BindingDB Entry DOI: 10.7270/Q2862GXT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50365310
PNG
(CHEMBL1955916)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCc2nc3ccc(Br)cc3[nH]2)no1
Show InChI InChI=1S/C22H22BrN7O4/c1-3-7-29-20-18(21(31)30(8-4-2)22(29)32)26-19(27-20)15-10-17(28-34-15)33-11-16-24-13-6-5-12(23)9-14(13)25-16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,24,25)(H,26,27)
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89n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 55: 797-811 (2012)


Article DOI: 10.1021/jm201292w
BindingDB Entry DOI: 10.7270/Q2862GXT
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50365310
PNG
(CHEMBL1955916)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCc2nc3ccc(Br)cc3[nH]2)no1
Show InChI InChI=1S/C22H22BrN7O4/c1-3-7-29-20-18(21(31)30(8-4-2)22(29)32)26-19(27-20)15-10-17(28-34-15)33-11-16-24-13-6-5-12(23)9-14(13)25-16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,24,25)(H,26,27)
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE3008-F20 from human recombinant adenosine A3 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 55: 797-811 (2012)


Article DOI: 10.1021/jm201292w
BindingDB Entry DOI: 10.7270/Q2862GXT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50365310
PNG
(CHEMBL1955916)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCc2nc3ccc(Br)cc3[nH]2)no1
Show InChI InChI=1S/C22H22BrN7O4/c1-3-7-29-20-18(21(31)30(8-4-2)22(29)32)26-19(27-20)15-10-17(28-34-15)33-11-16-24-13-6-5-12(23)9-14(13)25-16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,24,25)(H,26,27)
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>1.00E+3n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 55: 797-811 (2012)


Article DOI: 10.1021/jm201292w
BindingDB Entry DOI: 10.7270/Q2862GXT
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50365310
PNG
(CHEMBL1955916)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCc2nc3ccc(Br)cc3[nH]2)no1
Show InChI InChI=1S/C22H22BrN7O4/c1-3-7-29-20-18(21(31)30(8-4-2)22(29)32)26-19(27-20)15-10-17(28-34-15)33-11-16-24-13-6-5-12(23)9-14(13)25-16/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,24,25)(H,26,27)
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n/an/a 11n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced [3H]cAMP production aft...


J Med Chem 55: 797-811 (2012)


Article DOI: 10.1021/jm201292w
BindingDB Entry DOI: 10.7270/Q2862GXT
More data for this
Ligand-Target Pair