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2 similar compounds to monomer 50316996

Compile data set for download or QSAR
Wt: 387.4
BDBM50317006
Wt: 356.4
BDBM50330987

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50317006,50330987   
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 A2a


(Homo sapiens (Human))
BDBM50330987
PNG
(2-amino-4-phenyl-8-(pyrrolidin-1-ylmethyl)-5H-inde...)
Show SMILES Nc1nc2-c3cc(CN4CCCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C22H20N4O/c23-22-24-19(15-6-2-1-3-7-15)18-20(25-22)17-12-14(8-9-16(17)21(18)27)13-26-10-4-5-11-26/h1-3,6-9,12H,4-5,10-11,13H2,(H2,23,24,25)
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4.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adenosine receptor A2a by cAMP assay


J Med Chem 57: 3623-50 (2014)


Article DOI: 10.1021/jm4011669
BindingDB Entry DOI: 10.7270/Q28P621J
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50330987
PNG
(2-amino-4-phenyl-8-(pyrrolidin-1-ylmethyl)-5H-inde...)
Show SMILES Nc1nc2-c3cc(CN4CCCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C22H20N4O/c23-22-24-19(15-6-2-1-3-7-15)18-20(25-22)17-12-14(8-9-16(17)21(18)27)13-26-10-4-5-11-26/h1-3,6-9,12H,4-5,10-11,13H2,(H2,23,24,25)
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4.10n/an/an/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production


J Med Chem 55: 1402-17 (2012)


Article DOI: 10.1021/jm201640m
BindingDB Entry DOI: 10.7270/Q2CZ388Q
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50330987
PNG
(2-amino-4-phenyl-8-(pyrrolidin-1-ylmethyl)-5H-inde...)
Show SMILES Nc1nc2-c3cc(CN4CCCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C22H20N4O/c23-22-24-19(15-6-2-1-3-7-15)18-20(25-22)17-12-14(8-9-16(17)21(18)27)13-26-10-4-5-11-26/h1-3,6-9,12H,4-5,10-11,13H2,(H2,23,24,25)
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4.10n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor


J Med Chem 53: 8104-15 (2010)

Checked by Author
Article DOI: 10.1021/jm100971t
BindingDB Entry DOI: 10.7270/Q2VT1SCG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50317006
PNG
(2-amino-8-(((2-(dimethylamino)ethyl)(methyl)amino)...)
Show SMILES CN(C)CCN(C)Cc1ccc2C(=O)c3c(nc(N)nc3-c3ccccc3)-c2c1
Show InChI InChI=1S/C23H25N5O/c1-27(2)11-12-28(3)14-15-9-10-17-18(13-15)21-19(22(17)29)20(25-23(24)26-21)16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H2,24,25,26)
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7.80n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50330987
PNG
(2-amino-4-phenyl-8-(pyrrolidin-1-ylmethyl)-5H-inde...)
Show SMILES Nc1nc2-c3cc(CN4CCCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C22H20N4O/c23-22-24-19(15-6-2-1-3-7-15)18-20(25-22)17-12-14(8-9-16(17)21(18)27)13-26-10-4-5-11-26/h1-3,6-9,12H,4-5,10-11,13H2,(H2,23,24,25)
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17n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant adenosine A1 receptor by cAMP assay


J Med Chem 57: 3623-50 (2014)


Article DOI: 10.1021/jm4011669
BindingDB Entry DOI: 10.7270/Q28P621J
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50330987
PNG
(2-amino-4-phenyl-8-(pyrrolidin-1-ylmethyl)-5H-inde...)
Show SMILES Nc1nc2-c3cc(CN4CCCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C22H20N4O/c23-22-24-19(15-6-2-1-3-7-15)18-20(25-22)17-12-14(8-9-16(17)21(18)27)13-26-10-4-5-11-26/h1-3,6-9,12H,4-5,10-11,13H2,(H2,23,24,25)
PDB

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17n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


J Med Chem 53: 8104-15 (2010)

Checked by Author
Article DOI: 10.1021/jm100971t
BindingDB Entry DOI: 10.7270/Q2VT1SCG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50330987
PNG
(2-amino-4-phenyl-8-(pyrrolidin-1-ylmethyl)-5H-inde...)
Show SMILES Nc1nc2-c3cc(CN4CCCC4)ccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C22H20N4O/c23-22-24-19(15-6-2-1-3-7-15)18-20(25-22)17-12-14(8-9-16(17)21(18)27)13-26-10-4-5-11-26/h1-3,6-9,12H,4-5,10-11,13H2,(H2,23,24,25)
PDB

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PubMed
17n/an/an/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production


J Med Chem 55: 1402-17 (2012)


Article DOI: 10.1021/jm201640m
BindingDB Entry DOI: 10.7270/Q2CZ388Q
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50317006
PNG
(2-amino-8-(((2-(dimethylamino)ethyl)(methyl)amino)...)
Show SMILES CN(C)CCN(C)Cc1ccc2C(=O)c3c(nc(N)nc3-c3ccccc3)-c2c1
Show InChI InChI=1S/C23H25N5O/c1-27(2)11-12-28(3)14-15-9-10-17-18(13-15)21-19(22(17)29)20(25-23(24)26-21)16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H2,24,25,26)
PDB

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20n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A1 receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair