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3 similar compounds to monomer 50210809

Compile data set for download or QSAR
Wt: 472.5
BDBM50317875
Wt: 424.4
BDBM50317876
Wt: 408.4
BDBM50317877

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50317875,50317876,50317877   
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


(Homo sapiens (Human))
BDBM50317876
PNG
((2R,3R,4S,5R)-2-(6-(1-hydroxy-2,2,6,6-tetramethylp...)
Show SMILES CC1(C)CC(CC(C)(C)N1O)NC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H32N6O5/c1-18(2)5-10(6-19(3,4)25(18)29)23-15-12-16(21-8-20-15)24(9-22-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-15,17,23,26-29H,5-7H2,1-4H3,(H,20,21)/t11-,13-,14-,15?,17-/m1/s1
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50n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique


Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50317875
PNG
(CHEMBL1098184 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CC1(C)N(O)C(C)(C)c2cc(CNC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C23H32N6O5/c1-22(2)13-6-5-12(7-14(13)23(3,4)29(22)33)8-24-19-16-20(26-10-25-19)28(11-27-16)21-18(32)17(31)15(9-30)34-21/h5-7,10-11,15,17-19,21,24,30-33H,8-9H2,1-4H3,(H,25,26)/t15-,17-,18-,19?,21-/m1/s1
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280n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique


Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50317875
PNG
(CHEMBL1098184 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CC1(C)N(O)C(C)(C)c2cc(CNC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C23H32N6O5/c1-22(2)13-6-5-12(7-14(13)23(3,4)29(22)33)8-24-19-16-20(26-10-25-19)28(11-27-16)21-18(32)17(31)15(9-30)34-21/h5-7,10-11,15,17-19,21,24,30-33H,8-9H2,1-4H3,(H,25,26)/t15-,17-,18-,19?,21-/m1/s1
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1.14E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique


Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50317877
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(2,2,6,6-tetr...)
Show SMILES CC1(C)CC(CC(C)(C)N1)NC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H32N6O4/c1-18(2)5-10(6-19(3,4)24-18)23-15-12-16(21-8-20-15)25(9-22-12)17-14(28)13(27)11(7-26)29-17/h8-11,13-15,17,23-24,26-28H,5-7H2,1-4H3,(H,20,21)/t11-,13-,14-,15?,17-/m1/s1
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1.58E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique


Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50317876
PNG
((2R,3R,4S,5R)-2-(6-(1-hydroxy-2,2,6,6-tetramethylp...)
Show SMILES CC1(C)CC(CC(C)(C)N1O)NC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H32N6O5/c1-18(2)5-10(6-19(3,4)25(18)29)23-15-12-16(21-8-20-15)24(9-22-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-15,17,23,26-29H,5-7H2,1-4H3,(H,20,21)/t11-,13-,14-,15?,17-/m1/s1
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8.56E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique


Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50317877
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(2,2,6,6-tetr...)
Show SMILES CC1(C)CC(CC(C)(C)N1)NC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H32N6O4/c1-18(2)5-10(6-19(3,4)24-18)23-15-12-16(21-8-20-15)25(9-22-12)17-14(28)13(27)11(7-26)29-17/h8-11,13-15,17,23-24,26-28H,5-7H2,1-4H3,(H,20,21)/t11-,13-,14-,15?,17-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique


Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50317875
PNG
(CHEMBL1098184 | N6-(1,1,3,3-Tetramethylisoindolin-...)
Show SMILES CC1(C)N(O)C(C)(C)c2cc(CNC3NC=Nc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc12
Show InChI InChI=1S/C23H32N6O5/c1-22(2)13-6-5-12(7-14(13)23(3,4)29(22)33)8-24-19-16-20(26-10-25-19)28(11-27-16)21-18(32)17(31)15(9-30)34-21/h5-7,10-11,15,17-19,21,24,30-33H,8-9H2,1-4H3,(H,25,26)/t15-,17-,18-,19?,21-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique


Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50317876
PNG
((2R,3R,4S,5R)-2-(6-(1-hydroxy-2,2,6,6-tetramethylp...)
Show SMILES CC1(C)CC(CC(C)(C)N1O)NC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H32N6O5/c1-18(2)5-10(6-19(3,4)25(18)29)23-15-12-16(21-8-20-15)24(9-22-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-15,17,23,26-29H,5-7H2,1-4H3,(H,20,21)/t11-,13-,14-,15?,17-/m1/s1
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PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique


Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50317877
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(2,2,6,6-tetr...)
Show SMILES CC1(C)CC(CC(C)(C)N1)NC1NC=Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H32N6O4/c1-18(2)5-10(6-19(3,4)24-18)23-15-12-16(21-8-20-15)25(9-22-12)17-14(28)13(27)11(7-26)29-17/h8-11,13-15,17,23-24,26-28H,5-7H2,1-4H3,(H,20,21)/t11-,13-,14-,15?,17-/m1/s1
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2.50E+4n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique


Bioorg Med Chem 18: 3078-87 (2010)


Article DOI: 10.1016/j.bmc.2010.03.047
BindingDB Entry DOI: 10.7270/Q2X63N4V
More data for this
Ligand-Target Pair