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BDBM50140971 CHEMBL32802::N-(3,4-Dichloro-phenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-acetamide

SMILES: CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)nn1C

InChI Key: InChIKey=OESRCCUPNGDTIR-UHFFFAOYSA-N

Data: 5 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 6 hits for monomerid = 50140971   
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))
BDBM50140971
PNG
(CHEMBL32802 | N-(3,4-Dichloro-phenyl)-2-[5-(2,6-di...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)nn1C
Show InChI InChI=1S/C23H25Cl2N7O4/c1-4-8-31-21-19(22(34)32(9-5-2)23(31)35)27-20(28-21)16-11-18(29-30(16)3)36-12-17(33)26-13-6-7-14(24)15(25)10-13/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,26,33)(H,27,28)
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16n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells


J Med Chem 47: 1434-47 (2004)


Article DOI: 10.1021/jm0309654
BindingDB Entry DOI: 10.7270/Q22B8ZSM
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50140971
PNG
(CHEMBL32802 | N-(3,4-Dichloro-phenyl)-2-[5-(2,6-di...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)nn1C
Show InChI InChI=1S/C23H25Cl2N7O4/c1-4-8-31-21-19(22(34)32(9-5-2)23(31)35)27-20(28-21)16-11-18(29-30(16)3)36-12-17(33)26-13-6-7-14(24)15(25)10-13/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,26,33)(H,27,28)
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16n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors


J Med Chem 47: 1434-47 (2004)


Article DOI: 10.1021/jm0309654
BindingDB Entry DOI: 10.7270/Q22B8ZSM
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50140971
PNG
(CHEMBL32802 | N-(3,4-Dichloro-phenyl)-2-[5-(2,6-di...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)nn1C
Show InChI InChI=1S/C23H25Cl2N7O4/c1-4-8-31-21-19(22(34)32(9-5-2)23(31)35)27-20(28-21)16-11-18(29-30(16)3)36-12-17(33)26-13-6-7-14(24)15(25)10-13/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,26,33)(H,27,28)
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300n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Displacement of specific [3H]DPCPX binding at human adenosine A1 receptor expressed in CHO cells


J Med Chem 47: 1434-47 (2004)


Article DOI: 10.1021/jm0309654
BindingDB Entry DOI: 10.7270/Q22B8ZSM
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50140971
PNG
(CHEMBL32802 | N-(3,4-Dichloro-phenyl)-2-[5-(2,6-di...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)nn1C
Show InChI InChI=1S/C23H25Cl2N7O4/c1-4-8-31-21-19(22(34)32(9-5-2)23(31)35)27-20(28-21)16-11-18(29-30(16)3)36-12-17(33)26-13-6-7-14(24)15(25)10-13/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,26,33)(H,27,28)
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>1.00E+3n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells


J Med Chem 47: 1434-47 (2004)


Article DOI: 10.1021/jm0309654
BindingDB Entry DOI: 10.7270/Q22B8ZSM
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50140971
PNG
(CHEMBL32802 | N-(3,4-Dichloro-phenyl)-2-[5-(2,6-di...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)nn1C
Show InChI InChI=1S/C23H25Cl2N7O4/c1-4-8-31-21-19(22(34)32(9-5-2)23(31)35)27-20(28-21)16-11-18(29-30(16)3)36-12-17(33)26-13-6-7-14(24)15(25)10-13/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,26,33)(H,27,28)
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>1.00E+3n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells


J Med Chem 47: 1434-47 (2004)


Article DOI: 10.1021/jm0309654
BindingDB Entry DOI: 10.7270/Q22B8ZSM
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50140971
PNG
(CHEMBL32802 | N-(3,4-Dichloro-phenyl)-2-[5-(2,6-di...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)nn1C
Show InChI InChI=1S/C23H25Cl2N7O4/c1-4-8-31-21-19(22(34)32(9-5-2)23(31)35)27-20(28-21)16-11-18(29-30(16)3)36-12-17(33)26-13-6-7-14(24)15(25)10-13/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,26,33)(H,27,28)
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n/an/a 60n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory activity against cAMP production in CHO cells transfected with human A2B adenosine receptor


J Med Chem 47: 1434-47 (2004)


Article DOI: 10.1021/jm0309654
BindingDB Entry DOI: 10.7270/Q22B8ZSM
More data for this
Ligand-Target Pair