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67 molecules are shown

Compile data set for download or QSAR
Wt: 471.9
BDBM50420423
Wt: 507.9
BDBM50420424
Wt: 506.3
BDBM50420425
Wt: 548.0
BDBM50420426
Wt: 609.0
BDBM50437188
Wt: 508.5
BDBM50437189
Wt: 609.0
BDBM50437190
<<  First   |  Previous   |  Displayed 61 to 67 (of 67 total )

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50420423,50420424,50420425,50420426,50437188,50437189,50437190   
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 A3 receptor


(Mus musculus)
BDBM50437189
PNG
(CHEMBL2402024)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3ccccc3)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1/C29H28N6O3/c1-30-28(38)29-16-20(29)23(24(36)25(29)37)35-17-32-22-26(31-15-14-19-10-6-3-7-11-19)33-21(34-27(22)35)13-12-18-8-4-2-5-9-18/h2-11,17,20,23-25,36-37H,14-16H2,1H3,(H,30,38)(H,31,33,34)/t20-,23-,24+,25+,29+/s2
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8.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes aft...


J Med Chem 56: 5949-63 (2014)


Article DOI: 10.1021/jm4007966
BindingDB Entry DOI: 10.7270/Q2GX4D0R
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50437188
PNG
(CHEMBL2401954)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc(cc1)S(O)(=O)=O
Show InChI InChI=1/C28H25ClN6O6S/c1-30-27(38)28-12-19(28)22(23(36)24(28)37)35-14-32-21-25(31-13-16-3-2-4-17(29)11-16)33-20(34-26(21)35)10-7-15-5-8-18(9-6-15)42(39,40)41/h2-6,8-9,11,14,19,22-24,36-37H,12-13H2,1H3,(H,30,38)(H,31,33,34)(H,39,40,41)/t19-,22-,23+,24+,28+/s2
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9.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes aft...


J Med Chem 56: 5949-63 (2014)


Article DOI: 10.1021/jm4007966
BindingDB Entry DOI: 10.7270/Q2GX4D0R
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50437190
PNG
(CHEMBL2401955)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1cccc(c1)S(O)(=O)=O
Show InChI InChI=1/C28H25ClN6O6S/c1-30-27(38)28-12-19(28)22(23(36)24(28)37)35-14-32-21-25(31-13-16-5-2-6-17(29)10-16)33-20(34-26(21)35)9-8-15-4-3-7-18(11-15)42(39,40)41/h2-7,10-11,14,19,22-24,36-37H,12-13H2,1H3,(H,30,38)(H,31,33,34)(H,39,40,41)/t19-,22-,23+,24+,28+/s2
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11n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes aft...


J Med Chem 56: 5949-63 (2014)


Article DOI: 10.1021/jm4007966
BindingDB Entry DOI: 10.7270/Q2GX4D0R
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(Mus musculus)
BDBM50437188
PNG
(CHEMBL2401954)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc(cc1)S(O)(=O)=O
Show InChI InChI=1/C28H25ClN6O6S/c1-30-27(38)28-12-19(28)22(23(36)24(28)37)35-14-32-21-25(31-13-16-3-2-4-17(29)11-16)33-20(34-26(21)35)10-7-15-5-8-18(9-6-15)42(39,40)41/h2-6,8-9,11,14,19,22-24,36-37H,12-13H2,1H3,(H,30,38)(H,31,33,34)(H,39,40,41)/t19-,22-,23+,24+,28+/s2
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35n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A1 receptor expressed in HEK293 cell membranes aft...


J Med Chem 56: 5949-63 (2014)


Article DOI: 10.1021/jm4007966
BindingDB Entry DOI: 10.7270/Q2GX4D0R
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50420423
PNG
(CHEMBL2089341)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1/C26H22ClN5O2/c27-17-8-4-7-16(11-17)13-28-25-21-26(31-20(30-25)10-9-15-5-2-1-3-6-15)32(14-29-21)22-18-12-19(18)23(33)24(22)34/h1-8,11,14,18-19,22-24,33-34H,12-13H2,(H,28,30,31)/t18-,19+,22+,23+,24-/s2
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39n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


ACS Med Chem Lett 3: 596-601 (2012)


Article DOI: 10.1021/ml300107e
BindingDB Entry DOI: 10.7270/Q2HD7WXX
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50420426
PNG
(CHEMBL2089345)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1/C32H26ClN5O2/c33-23-8-4-5-20(15-23)17-34-31-27-32(38(18-35-27)28-24-16-25(24)29(39)30(28)40)37-26(36-31)14-11-19-9-12-22(13-10-19)21-6-2-1-3-7-21/h1-10,12-13,15,18,24-25,28-30,39-40H,16-17H2,(H,34,36,37)/t24-,25+,28+,29+,30-/s2
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54n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


ACS Med Chem Lett 3: 596-601 (2012)


Article DOI: 10.1021/ml300107e
BindingDB Entry DOI: 10.7270/Q2HD7WXX
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50420424
PNG
(CHEMBL2089342)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C26H20ClF2N5O2/c27-15-3-1-2-14(8-15)11-30-25-21-26(34(12-31-21)22-16-10-17(16)23(35)24(22)36)33-20(32-25)7-5-13-4-6-18(28)19(29)9-13/h1-4,6,8-9,12,16-17,22-24,35-36H,10-11H2,(H,30,32,33)/t16-,17+,22+,23+,24-/s2
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


ACS Med Chem Lett 3: 596-601 (2012)


Article DOI: 10.1021/ml300107e
BindingDB Entry DOI: 10.7270/Q2HD7WXX
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50420425
PNG
(CHEMBL2089344)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1cccc(Cl)c1
Show InChI InChI=1/C26H21Cl2N5O2/c27-16-5-1-3-14(9-16)7-8-20-31-25(29-12-15-4-2-6-17(28)10-15)21-26(32-20)33(13-30-21)22-18-11-19(18)23(34)24(22)35/h1-6,9-10,13,18-19,22-24,34-35H,11-12H2,(H,29,31,32)/t18-,19+,22+,23+,24-/s2
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210n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


ACS Med Chem Lett 3: 596-601 (2012)


Article DOI: 10.1021/ml300107e
BindingDB Entry DOI: 10.7270/Q2HD7WXX
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50420426
PNG
(CHEMBL2089345)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1/C32H26ClN5O2/c33-23-8-4-5-20(15-23)17-34-31-27-32(38(18-35-27)28-24-16-25(24)29(39)30(28)40)37-26(36-31)14-11-19-9-12-22(13-10-19)21-6-2-1-3-7-21/h1-10,12-13,15,18,24-25,28-30,39-40H,16-17H2,(H,34,36,37)/t24-,25+,28+,29+,30-/s2
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255n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes aft...


J Med Chem 56: 5949-63 (2014)


Article DOI: 10.1021/jm4007966
BindingDB Entry DOI: 10.7270/Q2GX4D0R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50420423
PNG
(CHEMBL2089341)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1/C26H22ClN5O2/c27-17-8-4-7-16(11-17)13-28-25-21-26(31-20(30-25)10-9-15-5-2-1-3-6-15)32(14-29-21)22-18-12-19(18)23(33)24(22)34/h1-8,11,14,18-19,22-24,33-34H,12-13H2,(H,28,30,31)/t18-,19+,22+,23+,24-/s2
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680n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


ACS Med Chem Lett 3: 596-601 (2012)


Article DOI: 10.1021/ml300107e
BindingDB Entry DOI: 10.7270/Q2HD7WXX
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(Mus musculus)
BDBM50420426
PNG
(CHEMBL2089345)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1/C32H26ClN5O2/c33-23-8-4-5-20(15-23)17-34-31-27-32(38(18-35-27)28-24-16-25(24)29(39)30(28)40)37-26(36-31)14-11-19-9-12-22(13-10-19)21-6-2-1-3-7-21/h1-10,12-13,15,18,24-25,28-30,39-40H,16-17H2,(H,34,36,37)/t24-,25+,28+,29+,30-/s2
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1.11E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from mouse adenosine A1 receptor expressed in HEK293 cell membranes aft...


J Med Chem 56: 5949-63 (2014)


Article DOI: 10.1021/jm4007966
BindingDB Entry DOI: 10.7270/Q2GX4D0R
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50420424
PNG
(CHEMBL2089342)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1/C26H20ClF2N5O2/c27-15-3-1-2-14(8-15)11-30-25-21-26(34(12-31-21)22-16-10-17(16)23(35)24(22)36)33-20(32-25)7-5-13-4-6-18(28)19(29)9-13/h1-4,6,8-9,12,16-17,22-24,35-36H,10-11H2,(H,30,32,33)/t16-,17+,22+,23+,24-/s2
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1.35E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


ACS Med Chem Lett 3: 596-601 (2012)


Article DOI: 10.1021/ml300107e
BindingDB Entry DOI: 10.7270/Q2HD7WXX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50420425
PNG
(CHEMBL2089344)
Show SMILES O[C@@H]1[C@@H]2C[C@@H]2[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1cccc(Cl)c1
Show InChI InChI=1/C26H21Cl2N5O2/c27-16-5-1-3-14(9-16)7-8-20-31-25(29-12-15-4-2-6-17(28)10-15)21-26(32-20)33(13-30-21)22-18-11-19(18)23(34)24(22)35/h1-6,9-10,13,18-19,22-24,34-35H,11-12H2,(H,29,31,32)/t18-,19+,22+,23+,24-/s2
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1.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting


ACS Med Chem Lett 3: 596-601 (2012)


Article DOI: 10.1021/ml300107e
BindingDB Entry DOI: 10.7270/Q2HD7WXX
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50437189
PNG
(CHEMBL2402024)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCCc3ccccc3)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1/C29H28N6O3/c1-30-28(38)29-16-20(29)23(24(36)25(29)37)35-17-32-22-26(31-15-14-19-10-6-3-7-11-19)33-21(34-27(22)35)13-12-18-8-4-2-5-9-18/h2-11,17,20,23-25,36-37H,14-16H2,1H3,(H,30,38)(H,31,33,34)/t20-,23-,24+,25+,29+/s2
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n/an/an/an/a 3.30n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at mouse adenosine A3 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP production pre...


J Med Chem 56: 5949-63 (2014)


Article DOI: 10.1021/jm4007966
BindingDB Entry DOI: 10.7270/Q2GX4D0R
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50437188
PNG
(CHEMBL2401954)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc(cc1)S(O)(=O)=O
Show InChI InChI=1/C28H25ClN6O6S/c1-30-27(38)28-12-19(28)22(23(36)24(28)37)35-14-32-21-25(31-13-16-3-2-4-17(29)11-16)33-20(34-26(21)35)10-7-15-5-8-18(9-6-15)42(39,40)41/h2-6,8-9,11,14,19,22-24,36-37H,12-13H2,1H3,(H,30,38)(H,31,33,34)(H,39,40,41)/t19-,22-,23+,24+,28+/s2
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n/an/an/an/a 13n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at mouse adenosine A3 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP production pre...


J Med Chem 56: 5949-63 (2014)


Article DOI: 10.1021/jm4007966
BindingDB Entry DOI: 10.7270/Q2GX4D0R
More data for this
Ligand-Target Pair
Adenosine A1 receptor


(Mus musculus)
BDBM50437188
PNG
(CHEMBL2401954)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1ccc(cc1)S(O)(=O)=O
Show InChI InChI=1/C28H25ClN6O6S/c1-30-27(38)28-12-19(28)22(23(36)24(28)37)35-14-32-21-25(31-13-16-3-2-4-17(29)11-16)33-20(34-26(21)35)10-7-15-5-8-18(9-6-15)42(39,40)41/h2-6,8-9,11,14,19,22-24,36-37H,12-13H2,1H3,(H,30,38)(H,31,33,34)(H,39,40,41)/t19-,22-,23+,24+,28+/s2
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n/an/an/an/a 495n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Partial agonist activity at mouse adenosine A1 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP produc...


J Med Chem 56: 5949-63 (2014)


Article DOI: 10.1021/jm4007966
BindingDB Entry DOI: 10.7270/Q2GX4D0R
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)
BDBM50437190
PNG
(CHEMBL2401955)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#Cc1cccc(c1)S(O)(=O)=O
Show InChI InChI=1/C28H25ClN6O6S/c1-30-27(38)28-12-19(28)22(23(36)24(28)37)35-14-32-21-25(31-13-16-5-2-6-17(29)10-16)33-20(34-26(21)35)9-8-15-4-3-7-18(11-15)42(39,40)41/h2-7,10-11,14,19,22-24,36-37H,12-13H2,1H3,(H,30,38)(H,31,33,34)(H,39,40,41)/t19-,22-,23+,24+,28+/s2
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n/an/an/an/a 2.60n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at mouse adenosine A3 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP production pre...


J Med Chem 56: 5949-63 (2014)


Article DOI: 10.1021/jm4007966
BindingDB Entry DOI: 10.7270/Q2GX4D0R
More data for this
Ligand-Target Pair