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Compile Data Set for Download or QSAR

Found 448 hits with Last Name = 'hamid' and Initial = 'r'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235055
PNG
(CHEMBL4095355)
PDB
MMDB

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0.200n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235053
PNG
(CHEMBL4064207)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(C)(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;19.69,-15.82,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)|
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0.25n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50011294
PNG
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12
Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
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0.300n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235043
PNG
(CHEMBL4095424)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12
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0.950n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235045
PNG
(CHEMBL4086751)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3c(F)cccc3F)nc12
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1n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235052
PNG
(CHEMBL4099688)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)|
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1.10n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235057
PNG
(CHEMBL4094491)
Show SMILES COc1ccc(OC(C)(C)C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)cc1OC
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1.80n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50341186
PNG
(CHEMBL1760892 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)C3CCN(CC3)C(=O)c3cccc(c3)C(F)(F)F)sc12
Show InChI InChI=1S/C26H27F3N4O4S/c1-4-33(15(2)34)19-8-9-20(37-3)21-22(19)38-25(30-21)31-23(35)16-10-12-32(13-11-16)24(36)17-6-5-7-18(14-17)26(27,28)29/h5-9,14,16H,4,10-13H2,1-3H3,(H,30,31,35)
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2n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr


Bioorg Med Chem Lett 21: 1933-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.053
BindingDB Entry DOI: 10.7270/Q2959HWD
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235054
PNG
(CHEMBL4067952)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)(CC3)C(C)C)nc12 |(9.5,-18.62,;10.85,-19.37,;10.87,-20.9,;9.55,-21.7,;9.57,-23.24,;10.92,-23.99,;10.94,-25.53,;12.29,-26.28,;12.31,-27.81,;10.99,-28.61,;9.64,-27.86,;9.62,-26.32,;12.24,-23.19,;13.72,-23.65,;14.6,-22.39,;16.14,-22.37,;16.93,-23.69,;16.18,-25.03,;18.46,-23.87,;18.02,-25.34,;18.38,-22.34,;19.66,-21.49,;21.03,-22.18,;22.32,-21.33,;21.13,-23.72,;19.84,-24.56,;21.02,-20.65,;22.34,-19.89,;19.7,-19.9,;13.68,-21.16,;12.22,-21.65,)|
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2.10n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235047
PNG
(CHEMBL4102234)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc4OCOc4c3)nc12
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2.10n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235055
PNG
(CHEMBL4095355)
PDB
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2.10n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Affinity of the Compound for Dopamine D1 receptor in rat striatal membrane was determined in vitro using Dopamine Antagonist [3H]SCH-23390 as ligand.


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235046
PNG
(CHEMBL4065326)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12
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2.40n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235044
PNG
(CHEMBL4103179)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12
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2.60n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235043
PNG
(CHEMBL4095424)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12
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2.80n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50321522
PNG
(CHEMBL1171164 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3)sc12
Show InChI InChI=1S/C24H22F3N5O3S/c1-4-32(14(2)33)18-8-9-19(35-3)20-21(18)36-23(29-20)30-22(34)16-11-28-31(13-16)12-15-6-5-7-17(10-15)24(25,26)27/h5-11,13H,4,12H2,1-3H3,(H,29,30,34)
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3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor after 1 hr


Bioorg Med Chem Lett 21: 1933-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.053
BindingDB Entry DOI: 10.7270/Q2959HWD
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50321523
PNG
(CHEMBL1171165 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12
Show InChI InChI=1S/C23H22FN5O3S/c1-4-29(14(2)30)18-8-9-19(32-3)20-21(18)33-23(26-20)27-22(31)16-11-25-28(13-16)12-15-6-5-7-17(24)10-15/h5-11,13H,4,12H2,1-3H3,(H,26,27,31)
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3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50321522
PNG
(CHEMBL1171164 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3)sc12
Show InChI InChI=1S/C24H22F3N5O3S/c1-4-32(14(2)33)18-8-9-19(35-3)20-21(18)36-23(29-20)30-22(34)16-11-28-31(13-16)12-15-6-5-7-17(10-15)24(25,26)27/h5-11,13H,4,12H2,1-3H3,(H,29,30,34)
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3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50321527
PNG
(4-fluoro-N-(7-(N-isobutylacetamido)-4-methoxybenzo...)
Show SMILES COc1ccc(N(CC(C)C)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
Show InChI InChI=1S/C21H22FN3O3S/c1-12(2)11-25(13(3)26)16-9-10-17(28-4)18-19(16)29-21(23-18)24-20(27)14-5-7-15(22)8-6-14/h5-10,12H,11H2,1-4H3,(H,23,24,27)
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3n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235048
PNG
(CHEMBL4080594)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12
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3.40n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50321548
PNG
(CHEMBL1170135 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N3CCCCC3)sc12
Show InChI InChI=1S/C25H28N4O4S/c1-4-29(16(2)30)19-12-13-20(33-3)21-22(19)34-25(26-21)27-23(31)17-8-10-18(11-9-17)24(32)28-14-6-5-7-15-28/h8-13H,4-7,14-15H2,1-3H3,(H,26,27,31)
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4n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50321522
PNG
(CHEMBL1171164 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3)sc12
Show InChI InChI=1S/C24H22F3N5O3S/c1-4-32(14(2)33)18-8-9-19(35-3)20-21(18)36-23(29-20)30-22(34)16-11-28-31(13-16)12-15-6-5-7-17(10-15)24(25,26)27/h5-11,13H,4,12H2,1-3H3,(H,29,30,34)
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4n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50321543
PNG
(CHEMBL1172277 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(CN(C)S(C)(=O)=O)cc3)sc12
Show InChI InChI=1S/C22H26N4O5S2/c1-6-26(14(2)27)17-11-12-18(31-4)19-20(17)32-22(23-19)24-21(28)16-9-7-15(8-10-16)13-25(3)33(5,29)30/h7-12H,6,13H2,1-5H3,(H,23,24,28)
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4n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50321522
PNG
(CHEMBL1171164 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3)sc12
Show InChI InChI=1S/C24H22F3N5O3S/c1-4-32(14(2)33)18-8-9-19(35-3)20-21(18)36-23(29-20)30-22(34)16-11-28-31(13-16)12-15-6-5-7-17(10-15)24(25,26)27/h5-11,13H,4,12H2,1-3H3,(H,29,30,34)
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4n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 1933-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.053
BindingDB Entry DOI: 10.7270/Q2959HWD
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235042
PNG
(CHEMBL4068032)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12
PDB
MMDB

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4.20n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235049
PNG
(CHEMBL4097118)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12
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4.70n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50341188
PNG
(CHEMBL1760899 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)N3CCC(O)(CC3)c3cccc(c3)C(F)(F)F)sc12
Show InChI InChI=1S/C25H27F3N4O4S/c1-4-32(15(2)33)18-8-9-19(36-3)20-21(18)37-22(29-20)30-23(34)31-12-10-24(35,11-13-31)16-6-5-7-17(14-16)25(26,27)28/h5-9,14,35H,4,10-13H2,1-3H3,(H,29,30,34)
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5n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 1933-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.053
BindingDB Entry DOI: 10.7270/Q2959HWD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50341187
PNG
(CHEMBL1760900 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)N3CCC(CC3)c3cccc(c3)C(F)(F)F)sc12
Show InChI InChI=1S/C25H27F3N4O3S/c1-4-32(15(2)33)19-8-9-20(35-3)21-22(19)36-23(29-21)30-24(34)31-12-10-16(11-13-31)17-6-5-7-18(14-17)25(26,27)28/h5-9,14,16H,4,10-13H2,1-3H3,(H,29,30,34)
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5n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr


Bioorg Med Chem Lett 21: 1933-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.053
BindingDB Entry DOI: 10.7270/Q2959HWD
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50321533
PNG
(CHEMBL1171525 | methyl 2-(N-(2-(4-fluorobenzamido)...)
Show SMILES COC(=O)CN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
Show InChI InChI=1S/C20H18FN3O5S/c1-11(25)24(10-16(26)29-3)14-8-9-15(28-2)17-18(14)30-20(22-17)23-19(27)12-4-6-13(21)7-5-12/h4-9H,10H2,1-3H3,(H,22,23,27)
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5n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235056
PNG
(CHEMBL4078896)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C)cc3)nc12
PDB
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5.40n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235052
PNG
(CHEMBL4099688)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)|
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5.90n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50321522
PNG
(CHEMBL1171164 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3)sc12
Show InChI InChI=1S/C24H22F3N5O3S/c1-4-32(14(2)33)18-8-9-19(35-3)20-21(18)36-23(29-20)30-22(34)16-11-28-31(13-16)12-15-6-5-7-17(10-15)24(25,26)27/h5-11,13H,4,12H2,1-3H3,(H,29,30,34)
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6n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50321522
PNG
(CHEMBL1171164 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(c4)C(F)(F)F)c3)sc12
Show InChI InChI=1S/C24H22F3N5O3S/c1-4-32(14(2)33)18-8-9-19(35-3)20-21(18)36-23(29-20)30-22(34)16-11-28-31(13-16)12-15-6-5-7-17(10-15)24(25,26)27/h5-11,13H,4,12H2,1-3H3,(H,29,30,34)
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6n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr


Bioorg Med Chem Lett 21: 1933-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.053
BindingDB Entry DOI: 10.7270/Q2959HWD
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50341189
PNG
(CHEMBL1760896 | trans-N-(7-(N-ethylacetamido)-4-me...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CC[C@@H](CC3)NS(=O)(=O)c3cccc(c3)C(F)(F)F)sc12 |r,wU:18.17,wD:21.24,(10.57,-46.93,;10.57,-45.39,;11.9,-44.62,;13.23,-45.39,;14.57,-44.62,;13.24,-46.93,;11.9,-43.08,;10.57,-42.31,;10.57,-40.76,;11.9,-39.99,;11.89,-38.45,;13.22,-37.68,;13.23,-40.76,;14.71,-40.28,;15.62,-41.53,;17.16,-41.53,;17.93,-40.2,;17.16,-38.86,;19.46,-40.19,;20.23,-38.85,;21.77,-38.86,;22.54,-40.2,;21.76,-41.53,;20.23,-41.52,;24.08,-40.2,;24.85,-41.54,;23.5,-42.3,;24.83,-43.07,;26.38,-41.53,;27.14,-42.85,;28.67,-42.85,;29.43,-41.52,;28.65,-40.19,;27.12,-40.21,;29.41,-38.86,;30.95,-38.84,;28.63,-37.53,;30.17,-37.51,;14.71,-42.78,;13.23,-42.31,)|
Show InChI InChI=1S/C26H29F3N4O5S2/c1-4-33(15(2)34)20-12-13-21(38-3)22-23(20)39-25(30-22)31-24(35)16-8-10-18(11-9-16)32-40(36,37)19-7-5-6-17(14-19)26(27,28)29/h5-7,12-14,16,18,32H,4,8-11H2,1-3H3,(H,30,31,35)/t16-,18-
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6n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr


Bioorg Med Chem Lett 21: 1933-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.053
BindingDB Entry DOI: 10.7270/Q2959HWD
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50321523
PNG
(CHEMBL1171165 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12
Show InChI InChI=1S/C23H22FN5O3S/c1-4-29(14(2)30)18-8-9-19(32-3)20-21(18)33-23(26-20)27-22(31)16-11-25-28(13-16)12-15-6-5-7-17(24)10-15/h5-11,13H,4,12H2,1-3H3,(H,26,27,31)
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6n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235046
PNG
(CHEMBL4065326)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12
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6.40n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235048
PNG
(CHEMBL4080594)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12
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6.5n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50321549
PNG
(CHEMBL1170134 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C(=O)N3CCOCC3)sc12
Show InChI InChI=1S/C24H26N4O5S/c1-4-28(15(2)29)18-9-10-19(32-3)20-21(18)34-24(25-20)26-22(30)16-5-7-17(8-6-16)23(31)27-11-13-33-14-12-27/h5-10H,4,11-14H2,1-3H3,(H,25,26,30)
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7n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235044
PNG
(CHEMBL4103179)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12
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7n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50341190
PNG
(CHEMBL1760895 | trans-N-(4-(7-(N-ethylacetamido)-4...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)[C@H]3CC[C@@H](CC3)NC(=O)c3cccc(c3)C(F)(F)F)sc12 |r,wU:18.17,wD:21.24,(-11.53,-48.22,;-11.53,-46.68,;-10.19,-45.91,;-8.85,-46.68,;-7.52,-45.91,;-8.85,-48.22,;-10.19,-44.37,;-11.53,-43.6,;-11.53,-42.05,;-10.19,-41.28,;-10.2,-39.74,;-8.87,-38.97,;-8.86,-42.05,;-7.38,-41.57,;-6.47,-42.82,;-4.93,-42.82,;-4.16,-41.49,;-4.93,-40.15,;-2.63,-41.48,;-1.86,-40.14,;-.32,-40.15,;.45,-41.49,;-.32,-42.82,;-1.86,-42.82,;1.99,-41.49,;2.76,-42.83,;1.99,-44.16,;4.29,-42.82,;5.05,-44.15,;6.58,-44.14,;7.34,-42.81,;6.56,-41.49,;5.03,-41.5,;7.32,-40.15,;8.86,-40.14,;6.54,-38.82,;8.08,-38.8,;-7.38,-44.08,;-8.86,-43.6,)|
Show InChI InChI=1S/C27H29F3N4O4S/c1-4-34(15(2)35)20-12-13-21(38-3)22-23(20)39-26(32-22)33-24(36)16-8-10-19(11-9-16)31-25(37)17-6-5-7-18(14-17)27(28,29)30/h5-7,12-14,16,19H,4,8-11H2,1-3H3,(H,31,37)(H,32,33,36)/t16-,19-
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7n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr


Bioorg Med Chem Lett 21: 1933-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.053
BindingDB Entry DOI: 10.7270/Q2959HWD
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50321518
PNG
(CHEMBL1170367 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12
Show InChI InChI=1S/C17H19N5O3S/c1-5-22(10(2)23)11-6-7-13(25-4)14-15(11)26-17(19-14)20-16(24)12-8-9-18-21(12)3/h6-9H,5H2,1-4H3,(H,19,20,24)
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8n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50321518
PNG
(CHEMBL1170367 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12
Show InChI InChI=1S/C17H19N5O3S/c1-5-22(10(2)23)11-6-7-13(25-4)14-15(11)26-17(19-14)20-16(24)12-8-9-18-21(12)3/h6-9H,5H2,1-4H3,(H,19,20,24)
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8n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr


Bioorg Med Chem Lett 21: 1933-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.053
BindingDB Entry DOI: 10.7270/Q2959HWD
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235045
PNG
(CHEMBL4086751)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3c(F)cccc3F)nc12
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8n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50321545
PNG
(CHEMBL1172275 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)-n3ccnc3)sc12
Show InChI InChI=1S/C22H21N5O3S/c1-4-27(14(2)28)17-9-10-18(30-3)19-20(17)31-22(24-19)25-21(29)15-5-7-16(8-6-15)26-12-11-23-13-26/h5-13H,4H2,1-3H3,(H,24,25,29)
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8n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235056
PNG
(CHEMBL4078896)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C)cc3)nc12
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8.30n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235053
PNG
(CHEMBL4064207)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(C)(O)CC3)nc12 |(8.17,-13.78,;9.51,-14.53,;9.54,-16.06,;8.22,-16.86,;8.24,-18.4,;9.59,-19.15,;9.61,-20.69,;10.95,-21.44,;10.98,-22.98,;9.66,-23.77,;8.31,-23.02,;8.29,-21.48,;10.91,-18.36,;12.39,-18.81,;13.27,-17.55,;14.81,-17.53,;15.6,-18.85,;14.85,-20.2,;17.13,-19.03,;16.68,-20.51,;17.04,-17.5,;18.33,-16.65,;19.7,-17.35,;19.69,-15.82,;20.99,-16.5,;19.79,-18.88,;18.51,-19.72,;12.34,-16.32,;10.89,-16.81,)|
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8.60n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50321523
PNG
(CHEMBL1171165 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(Cc4cccc(F)c4)c3)sc12
Show InChI InChI=1S/C23H22FN5O3S/c1-4-29(14(2)30)18-8-9-19(32-3)20-21(18)33-23(26-20)27-22(31)16-11-25-28(13-16)12-15-6-5-7-17(24)10-15/h5-11,13H,4,12H2,1-3H3,(H,26,27,31)
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9n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50321540
PNG
(4-cyano-N-(7-(N-ethylacetamido)-4-methoxybenzo[d]t...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(cc3)C#N)sc12
Show InChI InChI=1S/C20H18N4O3S/c1-4-24(12(2)25)15-9-10-16(27-3)17-18(15)28-20(22-17)23-19(26)14-7-5-13(11-21)6-8-14/h5-10H,4H2,1-3H3,(H,22,23,26)
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10n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 4140-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.056
BindingDB Entry DOI: 10.7270/Q21Z45DJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50341193
PNG
(CHEMBL1760894 | N-(7-(N-ethylacetamido)-4-methoxyb...)
Show SMILES CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)C3CCN(Cc4cccc(c4)C(F)(F)F)CC3)sc12
Show InChI InChI=1S/C26H29F3N4O3S/c1-4-33(16(2)34)20-8-9-21(36-3)22-23(20)37-25(30-22)31-24(35)18-10-12-32(13-11-18)15-17-6-5-7-19(14-17)26(27,28)29/h5-9,14,18H,4,10-13,15H2,1-3H3,(H,30,31,35)
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10n/an/an/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor after 1 hr


Bioorg Med Chem Lett 21: 1933-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.053
BindingDB Entry DOI: 10.7270/Q2959HWD
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50011294
PNG
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12
Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
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11n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235051
PNG
(CHEMBL4076650)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12
PDB
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12n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL




J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
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