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Compile Data Set for Download or QSAR

Found 315 hits with Last Name = 'quadros' and Initial = 'e'   
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
Collagenase


(Homo sapiens (Human))
BDBM30369
PNG
(piperidinyl glycine derivative, 24f)
Show SMILES CCOc1ccc(cc1)-c1ccc(s1)S(=O)(=O)N[C@H](C1CCN(CC1)C(=O)OC(C)C)C(O)=O
Show InChI InChI=1/C23H30N2O7S2/c1-4-31-18-7-5-16(6-8-18)19-9-10-20(33-19)34(29,30)24-21(22(26)27)17-11-13-25(14-12-17)23(28)32-15(2)3/h5-10,15,17,21,24H,4,11-14H2,1-3H3,(H,26,27)/t21-/s2
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PubMed
0.190 -54.9 0.5n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)


Article DOI: 10.1021/jm801394m
BindingDB Entry DOI: 10.7270/Q2B27SN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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PubMed
0.280 -54.0 0.300n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)


Article DOI: 10.1021/jm801394m
BindingDB Entry DOI: 10.7270/Q2B27SN3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C
Show InChI InChI=1/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/s2
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PubMed
0.530 -52.4 3.5n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)


Article DOI: 10.1021/jm801394m
BindingDB Entry DOI: 10.7270/Q2B27SN3
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM8465
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylm...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)[C@H](C(C)C)C(=O)NO
Show InChI InChI=1/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/s2
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PubMed
1.27 -50.3 1.90n/an/an/an/a7.522



Novartis



Assay Description
Test compounds were serially diluted in the assay buffer. In each well of a 96-well microtiter plate (Immunofluor B, Dynatech), the inhibitor solutio...


J Med Chem 52: 3523-38 (2009)


Article DOI: 10.1021/jm801394m
BindingDB Entry DOI: 10.7270/Q2B27SN3
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329367
PNG
(2-(3-cyanobenzamido)-N-isopropyl-3-(3-methoxypropy...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2ccc(nc12)C(=O)N(C)C(C)C
Show InChI InChI=1S/C23H26N6O3/c1-15(2)28(3)22(31)19-10-9-18-20(25-19)29(11-6-12-32-4)23(26-18)27-21(30)17-8-5-7-16(13-17)14-24/h5,7-10,13,15H,6,11-12H2,1-4H3,(H,26,27,30)
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2.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329364
PNG
(2-(3-cyanobenzamido)-N,N-diethyl-1-(3-methoxypropy...)
Show SMILES CCN(CC)C(=O)c1ccc2nc(NC(=O)c3cccc(c3)C#N)n(CCCOC)c2c1
Show InChI InChI=1S/C24H27N5O3/c1-4-28(5-2)23(31)19-10-11-20-21(15-19)29(12-7-13-32-3)24(26-20)27-22(30)18-9-6-8-17(14-18)16-25/h6,8-11,14-15H,4-5,7,12-13H2,1-3H3,(H,26,27,30)
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3.10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329367
PNG
(2-(3-cyanobenzamido)-N-isopropyl-3-(3-methoxypropy...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2ccc(nc12)C(=O)N(C)C(C)C
Show InChI InChI=1S/C23H26N6O3/c1-15(2)28(3)22(31)19-10-9-18-20(25-19)29(11-6-12-32-4)23(26-18)27-21(30)17-8-5-7-16(13-17)14-24/h5,7-10,13,15H,6,11-12H2,1-4H3,(H,26,27,30)
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4.30n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329348
PNG
((R)-3-cyano-N-(3-(3-methoxypropyl)-6-(2-methylpipe...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCC[C@H]1C
Show InChI InChI=1/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/s2
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6.40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329348
PNG
((R)-3-cyano-N-(3-(3-methoxypropyl)-6-(2-methylpipe...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCC[C@H]1C
Show InChI InChI=1/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/s2
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7.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329342
PNG
(3-cyano-N-(3-(3-methoxypropyl)-6-(piperidine-1-car...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C24H26N6O3/c1-33-12-6-11-30-21-20(14-19(16-26-21)23(32)29-9-3-2-4-10-29)27-24(30)28-22(31)18-8-5-7-17(13-18)15-25/h5,7-8,13-14,16H,2-4,6,9-12H2,1H3,(H,27,28,31)
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9.60n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329349
PNG
((S)-3-cyano-N-(3-(3-methoxypropyl)-6-(2-methylpipe...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCC[C@@H]1C
Show InChI InChI=1/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/s2
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11n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329347
PNG
(2-(3-cyanobenzamido)-N-isopropyl-3-(3-methoxypropy...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N(C)C(C)C
Show InChI InChI=1S/C23H26N6O3/c1-15(2)28(3)22(31)18-12-19-20(25-14-18)29(9-6-10-32-4)23(26-19)27-21(30)17-8-5-7-16(11-17)13-24/h5,7-8,11-12,14-15H,6,9-10H2,1-4H3,(H,26,27,30)
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12n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329366
PNG
(2-(3-cyanobenzamido)-N-ethyl-3-(3-methoxypropyl)-N...)
Show SMILES CCN(C)C(=O)c1ccc2nc(NC(=O)c3cccc(c3)C#N)n(CCCOC)c2n1
Show InChI InChI=1S/C22H24N6O3/c1-4-27(2)21(30)18-10-9-17-19(24-18)28(11-6-12-31-3)22(25-17)26-20(29)16-8-5-7-15(13-16)14-23/h5,7-10,13H,4,6,11-12H2,1-3H3,(H,25,26,29)
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12n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329347
PNG
(2-(3-cyanobenzamido)-N-isopropyl-3-(3-methoxypropy...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N(C)C(C)C
Show InChI InChI=1S/C23H26N6O3/c1-15(2)28(3)22(31)18-12-19-20(25-14-18)29(9-6-10-32-4)23(26-19)27-21(30)17-8-5-7-16(11-17)13-24/h5,7-8,11-12,14-15H,6,9-10H2,1-4H3,(H,26,27,30)
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13n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329349
PNG
((S)-3-cyano-N-(3-(3-methoxypropyl)-6-(2-methylpipe...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCC[C@@H]1C
Show InChI InChI=1/C25H28N6O3/c1-17-7-3-4-10-30(17)24(33)20-14-21-22(27-16-20)31(11-6-12-34-2)25(28-21)29-23(32)19-9-5-8-18(13-19)15-26/h5,8-9,13-14,16-17H,3-4,6-7,10-12H2,1-2H3,(H,28,29,32)/t17-/s2
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14n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329346
PNG
(2-(3-cyanobenzamido)-N,N-diethyl-3-(3-methoxypropy...)
Show SMILES CCN(CC)C(=O)c1cnc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C23H26N6O3/c1-4-28(5-2)22(31)18-13-19-20(25-15-18)29(10-7-11-32-3)23(26-19)27-21(30)17-9-6-8-16(12-17)14-24/h6,8-9,12-13,15H,4-5,7,10-11H2,1-3H3,(H,26,27,30)
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16n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329364
PNG
(2-(3-cyanobenzamido)-N,N-diethyl-1-(3-methoxypropy...)
Show SMILES CCN(CC)C(=O)c1ccc2nc(NC(=O)c3cccc(c3)C#N)n(CCCOC)c2c1
Show InChI InChI=1S/C24H27N5O3/c1-4-28(5-2)23(31)19-10-11-20-21(15-19)29(12-7-13-32-3)24(26-20)27-22(30)18-9-6-8-17(14-18)16-25/h6,8-11,14-15H,4-5,7,12-13H2,1-3H3,(H,26,27,30)
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16n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329365
PNG
(3-cyano-N-(1-(3-methoxypropyl)-6-(piperidine-1-car...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2ccc(cc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C25H27N5O3/c1-33-14-6-13-30-22-16-20(24(32)29-11-3-2-4-12-29)9-10-21(22)27-25(30)28-23(31)19-8-5-7-18(15-19)17-26/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,27,28,31)
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17n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329366
PNG
(2-(3-cyanobenzamido)-N-ethyl-3-(3-methoxypropyl)-N...)
Show SMILES CCN(C)C(=O)c1ccc2nc(NC(=O)c3cccc(c3)C#N)n(CCCOC)c2n1
Show InChI InChI=1S/C22H24N6O3/c1-4-27(2)21(30)18-10-9-17-19(24-18)28(11-6-12-31-3)22(25-17)26-20(29)16-8-5-7-15(13-16)14-23/h5,7-10,13H,4,6,11-12H2,1-3H3,(H,25,26,29)
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23n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329345
PNG
(2-(3-cyanobenzamido)-N-ethyl-3-(3-methoxypropyl)-N...)
Show SMILES CCN(C)C(=O)c1cnc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C22H24N6O3/c1-4-27(2)21(30)17-12-18-19(24-14-17)28(9-6-10-31-3)22(25-18)26-20(29)16-8-5-7-15(11-16)13-23/h5,7-8,11-12,14H,4,6,9-10H2,1-3H3,(H,25,26,29)
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24n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329345
PNG
(2-(3-cyanobenzamido)-N-ethyl-3-(3-methoxypropyl)-N...)
Show SMILES CCN(C)C(=O)c1cnc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C22H24N6O3/c1-4-27(2)21(30)17-12-18-19(24-14-17)28(9-6-10-31-3)22(25-18)26-20(29)16-8-5-7-15(11-16)13-23/h5,7-8,11-12,14H,4,6,9-10H2,1-3H3,(H,25,26,29)
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25n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329359
PNG
(3-cyano-N-(6-(piperidine-1-carbonyl)-3-(pyridin-4-...)
Show SMILES O=C(Nc1nc2cc(cnc2n1Cc1ccncc1)C(=O)N1CCCCC1)c1cccc(c1)C#N
Show InChI InChI=1S/C26H23N7O2/c27-15-19-5-4-6-20(13-19)24(34)31-26-30-22-14-21(25(35)32-11-2-1-3-12-32)16-29-23(22)33(26)17-18-7-9-28-10-8-18/h4-10,13-14,16H,1-3,11-12,17H2,(H,30,31,34)
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35n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329354
PNG
(CHEMBL1271120 | N-(3-(2-acetamidoethyl)-6-(piperid...)
Show SMILES CC(=O)NCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C24H25N7O3/c1-16(32)26-8-11-31-21-20(13-19(15-27-21)23(34)30-9-3-2-4-10-30)28-24(31)29-22(33)18-7-5-6-17(12-18)14-25/h5-7,12-13,15H,2-4,8-11H2,1H3,(H,26,32)(H,28,29,33)
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37n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329340
PNG
(CHEMBL1270414 | N-butyl-2-(3-cyanobenzamido)-3-(3-...)
Show SMILES CCCCNC(=O)c1cnc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C23H26N6O3/c1-3-4-9-25-21(30)18-13-19-20(26-15-18)29(10-6-11-32-2)23(27-19)28-22(31)17-8-5-7-16(12-17)14-24/h5,7-8,12-13,15H,3-4,6,9-11H2,1-2H3,(H,25,30)(H,27,28,31)
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40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329331
PNG
(2-(3-cyanobenzamido)-N-(3-methoxybenzyl)-1-(3-meth...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(ccc12)C(=O)NCc1cccc(OC)c1
Show InChI InChI=1S/C28H27N5O4/c1-36-13-5-12-33-25-11-10-22(26(34)30-18-20-7-4-9-23(15-20)37-2)16-24(25)31-28(33)32-27(35)21-8-3-6-19(14-21)17-29/h3-4,6-11,14-16H,5,12-13,18H2,1-2H3,(H,30,34)(H,31,32,35)
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46n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329339
PNG
(CHEMBL1270316 | N-butyl-2-(3-cyanobenzamido)-1-(3-...)
Show SMILES CCCCNC(=O)c1ccc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C24H27N5O3/c1-3-4-11-26-22(30)19-9-10-21-20(15-19)27-24(29(21)12-6-13-32-2)28-23(31)18-8-5-7-17(14-18)16-25/h5,7-10,14-15H,3-4,6,11-13H2,1-2H3,(H,26,30)(H,27,28,31)
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48n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329341
PNG
(3-cyano-N-(1-(3-methoxypropyl)-5-(piperidine-1-car...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(ccc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C25H27N5O3/c1-33-14-6-13-30-22-10-9-20(24(32)29-11-3-2-4-12-29)16-21(22)27-25(30)28-23(31)19-8-5-7-18(15-19)17-26/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,27,28,31)
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48n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329352
PNG
(3-cyano-N-(3-(3-hydroxypropyl)-6-(piperidine-1-car...)
Show SMILES OCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C23H24N6O3/c24-14-16-6-4-7-17(12-16)21(31)27-23-26-19-13-18(22(32)28-8-2-1-3-9-28)15-25-20(19)29(23)10-5-11-30/h4,6-7,12-13,15,30H,1-3,5,8-11H2,(H,26,27,31)
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51n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329346
PNG
(2-(3-cyanobenzamido)-N,N-diethyl-3-(3-methoxypropy...)
Show SMILES CCN(CC)C(=O)c1cnc2n(CCCOC)c(NC(=O)c3cccc(c3)C#N)nc2c1
Show InChI InChI=1S/C23H26N6O3/c1-4-28(5-2)22(31)18-13-19-20(25-15-18)29(10-7-11-32-3)23(26-19)27-21(30)17-9-6-8-16(12-17)14-24/h6,8-9,12-13,15H,4-5,7,10-11H2,1-3H3,(H,26,27,30)
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59n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50329365
PNG
(3-cyano-N-(1-(3-methoxypropyl)-6-(piperidine-1-car...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2ccc(cc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C25H27N5O3/c1-33-14-6-13-30-22-16-20(24(32)29-11-3-2-4-12-29)9-10-21(22)27-25(30)28-23(31)19-8-5-7-18(15-19)17-26/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,27,28,31)
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85n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor by cAMP functional assay


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329360
PNG
(3-cyano-N-(3-(3-methoxypropyl)-6-(morpholine-4-car...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCOCC1
Show InChI InChI=1S/C23H24N6O4/c1-32-9-3-6-29-20-19(13-18(15-25-20)22(31)28-7-10-33-11-8-28)26-23(29)27-21(30)17-5-2-4-16(12-17)14-24/h2,4-5,12-13,15H,3,6-11H2,1H3,(H,26,27,30)
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92n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329344
PNG
(2-(3-cyanobenzamido)-3-(3-methoxypropyl)-N,N-dimet...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N(C)C
Show InChI InChI=1S/C21H22N6O3/c1-26(2)20(29)16-11-17-18(23-13-16)27(8-5-9-30-3)21(24-17)25-19(28)15-7-4-6-14(10-15)12-22/h4,6-7,10-11,13H,5,8-9H2,1-3H3,(H,24,25,28)
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123n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329350
PNG
(3-cyano-N-(3-methyl-6-(piperidine-1-carbonyl)-3H-i...)
Show SMILES Cn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C21H20N6O2/c1-26-18-17(11-16(13-23-18)20(29)27-8-3-2-4-9-27)24-21(26)25-19(28)15-7-5-6-14(10-15)12-22/h5-7,10-11,13H,2-4,8-9H2,1H3,(H,24,25,28)
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147n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329353
PNG
(3-cyano-N-(6-(piperidine-1-carbonyl)-3-(tetrahydro...)
Show SMILES O=C(Nc1nc2cc(cnc2n1C1CCOCC1)C(=O)N1CCCCC1)c1cccc(c1)C#N
Show InChI InChI=1S/C25H26N6O3/c26-15-17-5-4-6-18(13-17)23(32)29-25-28-21-14-19(24(33)30-9-2-1-3-10-30)16-27-22(21)31(25)20-7-11-34-12-8-20/h4-6,13-14,16,20H,1-3,7-12H2,(H,28,29,32)
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179n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329333
PNG
(2-(3-fluorobenzamido)-N-(3-methoxybenzyl)-1-(3-met...)
Show SMILES COCCCn1c(NC(=O)c2cccc(F)c2)nc2cc(ccc12)C(=O)NCc1cccc(OC)c1
Show InChI InChI=1S/C27H27FN4O4/c1-35-13-5-12-32-24-11-10-20(25(33)29-17-18-6-3-9-22(14-18)36-2)16-23(24)30-27(32)31-26(34)19-7-4-8-21(28)15-19/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,29,33)(H,30,31,34)
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210n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329358
PNG
(3-cyano-N-(6-(piperidine-1-carbonyl)-3-(pyridin-3-...)
Show SMILES O=C(Nc1nc2cc(cnc2n1Cc1cccnc1)C(=O)N1CCCCC1)c1cccc(c1)C#N
Show InChI InChI=1S/C26H23N7O2/c27-14-18-6-4-8-20(12-18)24(34)31-26-30-22-13-21(25(35)32-10-2-1-3-11-32)16-29-23(22)33(26)17-19-7-5-9-28-15-19/h4-9,12-13,15-16H,1-3,10-11,17H2,(H,30,31,34)
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233n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329355
PNG
(3-cyano-N-(3-(3-methoxyphenyl)-6-(piperidine-1-car...)
Show SMILES COc1cccc(c1)-n1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C27H24N6O3/c1-36-22-10-6-9-21(15-22)33-24-23(14-20(17-29-24)26(35)32-11-3-2-4-12-32)30-27(33)31-25(34)19-8-5-7-18(13-19)16-28/h5-10,13-15,17H,2-4,11-12H2,1H3,(H,30,31,34)
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325n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329334
PNG
(2-(3-chlorobenzamido)-N-(3-methoxybenzyl)-1-(3-met...)
Show SMILES COCCCn1c(NC(=O)c2cccc(Cl)c2)nc2cc(ccc12)C(=O)NCc1cccc(OC)c1
Show InChI InChI=1S/C27H27ClN4O4/c1-35-13-5-12-32-24-11-10-20(25(33)29-17-18-6-3-9-22(14-18)36-2)16-23(24)30-27(32)31-26(34)19-7-4-8-21(28)15-19/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,29,33)(H,30,31,34)
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439n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329351
PNG
(3-cyano-N-(3-pentyl-6-(piperidine-1-carbonyl)-3H-i...)
Show SMILES CCCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCCCC1
Show InChI InChI=1S/C25H28N6O2/c1-2-3-5-13-31-22-21(15-20(17-27-22)24(33)30-11-6-4-7-12-30)28-25(31)29-23(32)19-10-8-9-18(14-19)16-26/h8-10,14-15,17H,2-7,11-13H2,1H3,(H,28,29,32)
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904n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329362
PNG
(3-cyano-N-(3-(3-ethoxypropyl)-6-(morpholine-4-carb...)
Show SMILES CCOCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCOCC1
Show InChI InChI=1S/C24H26N6O4/c1-2-33-10-4-7-30-21-20(14-19(16-26-21)23(32)29-8-11-34-12-9-29)27-24(30)28-22(31)18-6-3-5-17(13-18)15-25/h3,5-6,13-14,16H,2,4,7-12H2,1H3,(H,27,28,31)
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1.10E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329356
PNG
(3-cyano-N-(3-(4-methoxybenzyl)-6-(piperidine-1-car...)
Show SMILES COc1ccc(Cn2c(NC(=O)c3cccc(c3)C#N)nc3cc(cnc23)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C28H26N6O3/c1-37-23-10-8-19(9-11-23)18-34-25-24(15-22(17-30-25)27(36)33-12-3-2-4-13-33)31-28(34)32-26(35)21-7-5-6-20(14-21)16-29/h5-11,14-15,17H,2-4,12-13,18H2,1H3,(H,31,32,35)
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1.22E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329338
PNG
(2-(4-cyanobenzamido)-N-(3-methoxybenzyl)-1-(3-meth...)
Show SMILES COCCCn1c(NC(=O)c2ccc(cc2)C#N)nc2cc(ccc12)C(=O)NCc1cccc(OC)c1
Show InChI InChI=1S/C28H27N5O4/c1-36-14-4-13-33-25-12-11-22(26(34)30-18-20-5-3-6-23(15-20)37-2)16-24(25)31-28(33)32-27(35)21-9-7-19(17-29)8-10-21/h3,5-12,15-16H,4,13-14,18H2,1-2H3,(H,30,34)(H,31,32,35)
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1.67E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329336
PNG
(2-(3-methoxybenzamido)-N-(3-methoxybenzyl)-1-(3-me...)
Show SMILES COCCCn1c(NC(=O)c2cccc(OC)c2)nc2cc(ccc12)C(=O)NCc1cccc(OC)c1
Show InChI InChI=1S/C28H30N4O5/c1-35-14-6-13-32-25-12-11-21(26(33)29-18-19-7-4-9-22(15-19)36-2)17-24(25)30-28(32)31-27(34)20-8-5-10-23(16-20)37-3/h4-5,7-12,15-17H,6,13-14,18H2,1-3H3,(H,29,33)(H,30,31,34)
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2.38E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329343
PNG
(2-(3-cyanobenzamido)-3-(3-methoxypropyl)-3H-imidaz...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(N)=O
Show InChI InChI=1S/C19H18N6O3/c1-28-7-3-6-25-17-15(9-14(11-22-17)16(21)26)23-19(25)24-18(27)13-5-2-4-12(8-13)10-20/h2,4-5,8-9,11H,3,6-7H2,1H3,(H2,21,26)(H,23,24,27)
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2.43E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329357
PNG
(3-cyano-N-(3-(4-fluorobenzyl)-6-(piperidine-1-carb...)
Show SMILES Fc1ccc(Cn2c(NC(=O)c3cccc(c3)C#N)nc3cc(cnc23)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H23FN6O2/c28-22-9-7-18(8-10-22)17-34-24-23(14-21(16-30-24)26(36)33-11-2-1-3-12-33)31-27(34)32-25(35)20-6-4-5-19(13-20)15-29/h4-10,13-14,16H,1-3,11-12,17H2,(H,31,32,35)
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2.59E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329361
PNG
(3-cyano-N-(3-(2-ethoxyethyl)-6-(morpholine-4-carbo...)
Show SMILES CCOCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCOCC1
Show InChI InChI=1S/C23H24N6O4/c1-2-32-11-8-29-20-19(13-18(15-25-20)22(31)28-6-9-33-10-7-28)26-23(29)27-21(30)17-5-3-4-16(12-17)14-24/h3-5,12-13,15H,2,6-11H2,1H3,(H,26,27,30)
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3.30E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329337
PNG
(2-(2-chlorobenzamido)-N-(3-methoxybenzyl)-1-(3-met...)
Show SMILES COCCCn1c(NC(=O)c2ccccc2Cl)nc2cc(ccc12)C(=O)NCc1cccc(OC)c1
Show InChI InChI=1S/C27H27ClN4O4/c1-35-14-6-13-32-24-12-11-19(25(33)29-17-18-7-5-8-20(15-18)36-2)16-23(24)30-27(32)31-26(34)21-9-3-4-10-22(21)28/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,29,33)(H,30,31,34)
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4.71E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329332
PNG
(2-amino-N-(3-methoxybenzyl)-1-(3-methoxypropyl)-1H...)
Show SMILES COCCCn1c(N)nc2cc(ccc12)C(=O)NCc1cccc(OC)c1
Show InChI InChI=1S/C20H24N4O3/c1-26-10-4-9-24-18-8-7-15(12-17(18)23-20(24)21)19(25)22-13-14-5-3-6-16(11-14)27-2/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H2,21,23)(H,22,25)
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6.77E+3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329335
PNG
(CHEMBL1270114 | N-(3-methoxybenzyl)-1-(3-methoxypr...)
Show SMILES COCCCn1c(NC(=O)c2cccc(c2)C(F)(F)F)nc2cc(ccc12)C(=O)NCc1cccc(OC)c1
Show InChI InChI=1S/C28H27F3N4O4/c1-38-13-5-12-35-24-11-10-20(25(36)32-17-18-6-3-9-22(14-18)39-2)16-23(24)33-27(35)34-26(37)19-7-4-8-21(15-19)28(29,30)31/h3-4,6-11,14-16H,5,12-13,17H2,1-2H3,(H,32,36)(H,33,34,37)
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>1.00E+4n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50329363
PNG
(3-cyano-N-(3-(3-isopropoxypropyl)-6-(morpholine-4-...)
Show SMILES CC(C)OCCCn1c(NC(=O)c2cccc(c2)C#N)nc2cc(cnc12)C(=O)N1CCOCC1
Show InChI InChI=1S/C25H28N6O4/c1-17(2)35-10-4-7-31-22-21(14-20(16-27-22)24(33)30-8-11-34-12-9-30)28-25(31)29-23(32)19-6-3-5-18(13-19)15-26/h3,5-6,13-14,16-17H,4,7-12H2,1-2H3,(H,28,29,32)
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>1.00E+4n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6845-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.064
BindingDB Entry DOI: 10.7270/Q2NS0V4K
More data for this
Ligand-Target Pair
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