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1 similar compounds to monomer 50199719

Compile data set for download or QSAR
Wt: 708.6
BDBM50199695

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50199695   
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 A2


(Homo sapiens (Human))
BDBM50199695
PNG
(CHEMBL3957127)
Show SMILES CCn1nc(cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O)-c1cccc(c1)-c1ccc(CC(=O)NCCCCCCCN(C)CCO)cc1
Show InChI InChI=1S/C36H43Cl2N7O4/c1-3-45-35(48)32(41-36(49)42-34-29(37)23-39-24-30(34)38)22-31(43-45)28-11-9-10-27(21-28)26-14-12-25(13-15-26)20-33(47)40-16-7-5-4-6-8-17-44(2)18-19-46/h9-15,21-24,46H,3-8,16-20H2,1-2H3,(H,40,47)(H2,39,41,42,49)
PDB
MMDB

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n/an/a 86n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2a receptor (unknown origin)


J Med Chem 59: 10479-10497 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00829
BindingDB Entry DOI: 10.7270/Q21G0P75
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50199695
PNG
(CHEMBL3957127)
Show SMILES CCn1nc(cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O)-c1cccc(c1)-c1ccc(CC(=O)NCCCCCCCN(C)CCO)cc1
Show InChI InChI=1S/C36H43Cl2N7O4/c1-3-45-35(48)32(41-36(49)42-34-29(37)23-39-24-30(34)38)22-31(43-45)28-11-9-10-27(21-28)26-14-12-25(13-15-26)20-33(47)40-16-7-5-4-6-8-17-44(2)18-19-46/h9-15,21-24,46H,3-8,16-20H2,1-2H3,(H,40,47)(H2,39,41,42,49)
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n/an/a 61n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor (unknown origin)


J Med Chem 59: 10479-10497 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00829
BindingDB Entry DOI: 10.7270/Q21G0P75
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50199695
PNG
(CHEMBL3957127)
Show SMILES CCn1nc(cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O)-c1cccc(c1)-c1ccc(CC(=O)NCCCCCCCN(C)CCO)cc1
Show InChI InChI=1S/C36H43Cl2N7O4/c1-3-45-35(48)32(41-36(49)42-34-29(37)23-39-24-30(34)38)22-31(43-45)28-11-9-10-27(21-28)26-14-12-25(13-15-26)20-33(47)40-16-7-5-4-6-8-17-44(2)18-19-46/h9-15,21-24,46H,3-8,16-20H2,1-2H3,(H,40,47)(H2,39,41,42,49)
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PubMed
n/an/a 0.0300n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B1 assessed as reduction in [3H]cAMP hydrolysis to [3H]AMP incubated for 60 mins by PDE-SPA assay


J Med Chem 59: 10479-10497 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00829
BindingDB Entry DOI: 10.7270/Q21G0P75
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50199695
PNG
(CHEMBL3957127)
Show SMILES CCn1nc(cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O)-c1cccc(c1)-c1ccc(CC(=O)NCCCCCCCN(C)CCO)cc1
Show InChI InChI=1S/C36H43Cl2N7O4/c1-3-45-35(48)32(41-36(49)42-34-29(37)23-39-24-30(34)38)22-31(43-45)28-11-9-10-27(21-28)26-14-12-25(13-15-26)20-33(47)40-16-7-5-4-6-8-17-44(2)18-19-46/h9-15,21-24,46H,3-8,16-20H2,1-2H3,(H,40,47)(H2,39,41,42,49)
NCI pathway
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Article
PubMed
n/an/a 94n/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2b receptor (unknown origin)


J Med Chem 59: 10479-10497 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00829
BindingDB Entry DOI: 10.7270/Q21G0P75
More data for this
Ligand-Target Pair