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3 similar compounds to monomer 50004716

Compile data set for download or QSAR
Wt: 385.4
BDBM50004710
Wt: 385.4
BDBM50004713
Wt: 385.4
BDBM50004714

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50004710,50004713,50004714   
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 A1


(Rattus norvegicus (rat))
BDBM50004713
PNG
((R)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m1/s1
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620n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


J Med Chem 35: 3263-9 (1992)


Article DOI: 10.1021/jm00095a024
BindingDB Entry DOI: 10.7270/Q2QF8RTH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50004713
PNG
((R)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m1/s1
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620n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00101-2
BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50004714
PNG
((S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m0/s1
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3.30E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A2a receptor from rat striata


Bioorg Med Chem Lett 8: 695-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00101-2
BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50004714
PNG
((S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m0/s1
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3.30E+3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay


J Med Chem 35: 3263-9 (1992)


Article DOI: 10.1021/jm00095a024
BindingDB Entry DOI: 10.7270/Q2QF8RTH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50004714
PNG
((S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m0/s1
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9.40E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00101-2
BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50004714
PNG
((S)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m0/s1
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9.40E+3n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


J Med Chem 35: 3263-9 (1992)


Article DOI: 10.1021/jm00095a024
BindingDB Entry DOI: 10.7270/Q2QF8RTH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50004710
PNG
((2S,3S)-2-Methyl-3,7-diphenyl-5-propoxy-2,7-dihydr...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](C)[C@@H](N12)c1ccccc1
Show InChI InChI=1S/C23H23N5O/c1-3-14-29-23-26-22-19(15-24-28(22)18-12-8-5-9-13-18)21-25-16(2)20(27(21)23)17-10-6-4-7-11-17/h4-13,15-16,20H,3,14H2,1-2H3/t16-,20+/m0/s1
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3.30E+4n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CHA binding to Adenosine A1 receptor in whole rat brain membranes


J Med Chem 35: 3263-9 (1992)


Article DOI: 10.1021/jm00095a024
BindingDB Entry DOI: 10.7270/Q2QF8RTH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50004710
PNG
((2S,3S)-2-Methyl-3,7-diphenyl-5-propoxy-2,7-dihydr...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](C)[C@@H](N12)c1ccccc1
Show InChI InChI=1S/C23H23N5O/c1-3-14-29-23-26-22-19(15-24-28(22)18-12-8-5-9-13-18)21-25-16(2)20(27(21)23)17-10-6-4-7-11-17/h4-13,15-16,20H,3,14H2,1-2H3/t16-,20+/m0/s1
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3.30E+4n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity for rat brain Adenosine A1 receptor


Bioorg Med Chem Lett 8: 695-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00101-2
BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50004710
PNG
((2S,3S)-2-Methyl-3,7-diphenyl-5-propoxy-2,7-dihydr...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](C)[C@@H](N12)c1ccccc1
Show InChI InChI=1S/C23H23N5O/c1-3-14-29-23-26-22-19(15-24-28(22)18-12-8-5-9-13-18)21-25-16(2)20(27(21)23)17-10-6-4-7-11-17/h4-13,15-16,20H,3,14H2,1-2H3/t16-,20+/m0/s1
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4.50E+4n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay


J Med Chem 35: 3263-9 (1992)


Article DOI: 10.1021/jm00095a024
BindingDB Entry DOI: 10.7270/Q2QF8RTH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50004710
PNG
((2S,3S)-2-Methyl-3,7-diphenyl-5-propoxy-2,7-dihydr...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@@H](C)[C@@H](N12)c1ccccc1
Show InChI InChI=1S/C23H23N5O/c1-3-14-29-23-26-22-19(15-24-28(22)18-12-8-5-9-13-18)21-25-16(2)20(27(21)23)17-10-6-4-7-11-17/h4-13,15-16,20H,3,14H2,1-2H3/t16-,20+/m0/s1
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4.50E+4n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A2a receptor from rat striata


Bioorg Med Chem Lett 8: 695-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00101-2
BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50004713
PNG
((R)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Marion Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay


J Med Chem 35: 3263-9 (1992)


Article DOI: 10.1021/jm00095a024
BindingDB Entry DOI: 10.7270/Q2QF8RTH
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50004713
PNG
((R)-2-Benzyl-7-phenyl-5-propoxy-2,7-dihydro-3H-imi...)
Show SMILES CCCOC1=Nc2c(cnn2-c2ccccc2)C2=N[C@H](Cc3ccccc3)CN12
Show InChI InChI=1S/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine A2a receptor from rat striata


Bioorg Med Chem Lett 8: 695-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00101-2
BindingDB Entry DOI: 10.7270/Q2X63NGB
More data for this
Ligand-Target Pair