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7 similar compounds to monomer 50039676

Compile data set for download or QSAR
Wt: 708.7
BDBM50039678
Wt: 506.5
BDBM50039681
Wt: 506.5
BDBM50039683
Wt: 506.5
BDBM50039696
Wt: 506.5
BDBM50039701
Wt: 504.6
BDBM50095603
Wt: 476.5
BDBM50095605

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50039678,50039681,50039683,50039696,50039701,50095603,50095605   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039678
PNG
(8-cyclopentyl-1,3-di[3-(4-fluorosulfonylphenylcarb...)
Show SMILES FS(=O)(=O)c1ccc(cc1)C(=O)OCCCn1c2nc([nH]c2c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c1=O)C1CCCC1
Show InChI InChI=1S/C30H30F2N4O10S2/c31-47(41,42)22-11-7-20(8-12-22)28(38)45-17-3-15-35-26-24(33-25(34-26)19-5-1-2-6-19)27(37)36(30(35)40)16-4-18-46-29(39)21-9-13-23(14-10-21)48(32,43)44/h7-14,19H,1-6,15-18H2,(H,33,34)
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n/an/an/a 0.820n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039696
PNG
(3-Fluorosulfonyl-benzoic acid 3-(2,6-dioxo-1,3-dip...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCC(C1)OC(=O)c1cccc(c1)S(F)(=O)=O
Show InChI InChI=1S/C23H27FN4O6S/c1-3-10-27-20-18(21(29)28(11-4-2)23(27)31)25-19(26-20)14-8-9-16(12-14)34-22(30)15-6-5-7-17(13-15)35(24,32)33/h5-7,13-14,16H,3-4,8-12H2,1-2H3,(H,25,26)
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n/an/an/a 1.30n/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Specific binding of [3H]-CPX to the A1-adenosine receptor


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039683
PNG
(4-Fluorosulfonyl-benzoic acid 3-(2,6-dioxo-1,3-dip...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCC(C1)OC(=O)c1ccc(cc1)S(F)(=O)=O
Show InChI InChI=1S/C23H27FN4O6S/c1-3-11-27-20-18(21(29)28(12-4-2)23(27)31)25-19(26-20)15-5-8-16(13-15)34-22(30)14-6-9-17(10-7-14)35(24,32)33/h6-7,9-10,15-16H,3-5,8,11-13H2,1-2H3,(H,25,26)
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n/an/a 60n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039681
PNG
(4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c1=O)C1CCCC1
Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-27-20-18(25-19(26-20)15-6-3-4-7-15)21(29)28(23(27)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)
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n/an/a 87n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039678
PNG
(8-cyclopentyl-1,3-di[3-(4-fluorosulfonylphenylcarb...)
Show SMILES FS(=O)(=O)c1ccc(cc1)C(=O)OCCCn1c2nc([nH]c2c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c1=O)C1CCCC1
Show InChI InChI=1S/C30H30F2N4O10S2/c31-47(41,42)22-11-7-20(8-12-22)28(38)45-17-3-15-35-26-24(33-25(34-26)19-5-1-2-6-19)27(37)36(30(35)40)16-4-18-46-29(39)21-9-13-23(14-10-21)48(32,43)44/h7-14,19H,1-6,15-18H2,(H,33,34)
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n/an/a 3.50E+3n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039701
PNG
(3-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...)
Show SMILES CCCn1c(=O)n(CCCOC(=O)c2cccc(c2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C23H27FN4O6S/c1-2-11-28-21(29)18-20(26-19(25-18)15-7-3-4-8-15)27(23(28)31)12-6-13-34-22(30)16-9-5-10-17(14-16)35(24,32)33/h5,9-10,14-15H,2-4,6-8,11-13H2,1H3,(H,25,26)
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n/an/a 20n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095605
PNG
(4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCc2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C23H29FN4O4S/c1-2-14-28-22(29)19-21(26-20(25-19)17-8-4-3-5-9-17)27(23(28)30)15-6-7-16-10-12-18(13-11-16)33(24,31)32/h10-13,17H,2-9,14-15H2,1H3,(H,25,26)
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n/an/an/a 0.370n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 200 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50095603
PNG
(4-[5-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCCCc2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C25H33FN4O4S/c1-2-16-30-24(31)21-23(28-22(27-21)19-10-6-3-7-11-19)29(25(30)32)17-8-4-5-9-18-12-14-20(15-13-18)35(26,33)34/h12-15,19H,2-11,16-17H2,1H3,(H,27,28)
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n/an/a>10n/an/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ZM-241,385 binding to adenosine A2A receptor(AR).


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50095605
PNG
(4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCc2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C23H29FN4O4S/c1-2-14-28-22(29)19-21(26-20(25-19)17-8-4-3-5-9-17)27(23(28)30)15-6-7-16-10-12-18(13-11-16)33(24,31)32/h10-13,17H,2-9,14-15H2,1H3,(H,25,26)
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n/an/a>10n/an/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ZM-241,385 binding to adenosine A2A receptor(AR).


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095605
PNG
(4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCc2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C23H29FN4O4S/c1-2-14-28-22(29)19-21(26-20(25-19)17-8-4-3-5-9-17)27(23(28)30)15-6-7-16-10-12-18(13-11-16)33(24,31)32/h10-13,17H,2-9,14-15H2,1H3,(H,25,26)
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n/an/a 112n/an/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DPCPX binding to adenosine A1 receptor (AR).


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095603
PNG
(4-[5-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCCCc2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C25H33FN4O4S/c1-2-16-30-24(31)21-23(28-22(27-21)19-10-6-3-7-11-19)29(25(30)32)17-8-4-5-9-18-12-14-20(15-13-18)35(26,33)34/h12-15,19H,2-11,16-17H2,1H3,(H,27,28)
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n/an/an/a 0.810n/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Dissociation constant of [3H]-DPCPX binding to adenosine A1 receptor (AR) at 200 nM


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095603
PNG
(4-[5-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetr...)
Show SMILES CCCn1c(=O)n(CCCCCc2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCCC1
Show InChI InChI=1S/C25H33FN4O4S/c1-2-16-30-24(31)21-23(28-22(27-21)19-10-6-3-7-11-19)29(25(30)32)17-8-4-5-9-18-12-14-20(15-13-18)35(26,33)34/h12-15,19H,2-11,16-17H2,1H3,(H,27,28)
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n/an/a 101n/an/an/an/an/an/a



Deakin University

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DPCPX binding to adenosine A1 receptor (AR).


J Med Chem 43: 4973-80 (2001)


Article DOI: 10.1021/jm000181f
BindingDB Entry DOI: 10.7270/Q2S46R66
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50039696
PNG
(3-Fluorosulfonyl-benzoic acid 3-(2,6-dioxo-1,3-dip...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCC(C1)OC(=O)c1cccc(c1)S(F)(=O)=O
Show InChI InChI=1S/C23H27FN4O6S/c1-3-10-27-20-18(21(29)28(11-4-2)23(27)31)25-19(26-20)14-8-9-16(12-14)34-22(30)15-6-5-7-17(13-15)35(24,32)33/h5-7,13-14,16H,3-4,8-12H2,1-2H3,(H,25,26)
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n/an/a 80n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.


J Med Chem 37: 2704-12 (1994)


Article DOI: 10.1021/jm00043a010
BindingDB Entry DOI: 10.7270/Q24748X6
More data for this
Ligand-Target Pair