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Compile Data Set for Download or QSAR

Found 433 hits with Last Name = 'mcguinness' and Initial = 'bf'   
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 A2b


(Homo sapiens (Human))
BDBM50331916
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES CC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C31H29N3O3S/c1-2-26(22-11-7-4-8-12-22)33-28(35)20-37-23-14-16-27-25(19-23)24(15-13-21-9-5-3-6-10-21)29(30(36)34-27)31-32-17-18-38-31/h3-12,14,16-19,26H,2,13,15,20H2,1H3,(H,33,35)(H,34,36)/t26-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331917
PNG
((R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-pheneth...)
Show SMILES OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331914
PNG
(2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydroq...)
Show SMILES O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)NC1(CC1)c1ccccc1
Show InChI InChI=1S/C31H27N3O3S/c35-27(34-31(15-16-31)22-9-5-2-6-10-22)20-37-23-12-14-26-25(19-23)24(13-11-21-7-3-1-4-8-21)28(29(36)33-26)30-32-17-18-38-30/h1-10,12,14,17-19H,11,13,15-16,20H2,(H,33,36)(H,34,35)
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1n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331913
PNG
(2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydroq...)
Show SMILES CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
Show InChI InChI=1S/C31H29N3O3S/c1-31(2,22-11-7-4-8-12-22)34-27(35)20-37-23-14-16-26-25(19-23)24(15-13-21-9-5-3-6-10-21)28(29(36)33-26)30-32-17-18-38-30/h3-12,14,16-19H,13,15,20H2,1-2H3,(H,33,36)(H,34,35)
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1.30n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331911
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES C[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O3S/c1-20(22-10-6-3-7-11-22)32-27(34)19-36-23-13-15-26-25(18-23)24(14-12-21-8-4-2-5-9-21)28(29(35)33-26)30-31-16-17-37-30/h2-11,13,15-18,20H,12,14,19H2,1H3,(H,32,34)(H,33,35)/t20-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
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 A2b


(Homo sapiens (Human))
BDBM50331917
PNG
((R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-pheneth...)
Show SMILES OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1
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2.80n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins...


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
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 receptor A2a


(Homo sapiens (Human))
BDBM50248433
PNG
(2-(cyclopropylamino)-7-(2,6-difluorobenzyl)-9-(3-m...)
Show SMILES COc1cccc(c1)-n1c2nc(NC3CC3)ncc2n(Cc2c(F)cccc2F)c1=O
Show InChI InChI=1S/C22H19F2N5O2/c1-31-15-5-2-4-14(10-15)29-20-19(11-25-21(27-20)26-13-8-9-13)28(22(29)30)12-16-17(23)6-3-7-18(16)24/h2-7,10-11,13H,8-9,12H2,1H3,(H,25,26,27)
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4n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1399-402 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.042
BindingDB Entry DOI: 10.7270/Q26973F9
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 receptor A2b


(Homo sapiens (Human))
BDBM50331914
PNG
(2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydroq...)
Show SMILES O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)NC1(CC1)c1ccccc1
Show InChI InChI=1S/C31H27N3O3S/c35-27(34-31(15-16-31)22-9-5-2-6-10-22)20-37-23-12-14-26-25(19-23)24(13-11-21-7-3-1-4-8-21)28(29(36)33-26)30-32-17-18-38-30/h1-10,12,14,17-19H,11,13,15-16,20H2,(H,33,36)(H,34,35)
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4.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins...


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331913
PNG
(2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydroq...)
Show SMILES CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
Show InChI InChI=1S/C31H29N3O3S/c1-31(2,22-11-7-4-8-12-22)34-27(35)20-37-23-14-16-26-25(19-23)24(15-13-21-9-5-3-6-10-21)28(29(36)33-26)30-32-17-18-38-30/h3-12,14,16-19H,13,15,20H2,1-2H3,(H,33,36)(H,34,35)
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5.10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins...


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50248434
PNG
(2-(cyclopropylamino)-7-(2-fluoro-6-methoxybenzyl)-...)
Show SMILES COc1cccc(c1)-n1c2nc(NC3CC3)ncc2n(Cc2c(F)cccc2OC)c1=O
Show InChI InChI=1S/C23H22FN5O3/c1-31-16-6-3-5-15(11-16)29-21-19(12-25-22(27-21)26-14-9-10-14)28(23(29)30)13-17-18(24)7-4-8-20(17)32-2/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,26,27)
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6n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1399-402 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.042
BindingDB Entry DOI: 10.7270/Q26973F9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50331917
PNG
((R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-pheneth...)
Show SMILES OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
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 |r|
Show InChI InChI=1S/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-/m1/s1
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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 A2b


(Homo sapiens (Human))
BDBM50331917
PNG
((R)-N-(2-hydroxy-1-phenylethyl)-2-(2-oxo-4-pheneth...)
Show SMILES OC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O4S/c34-18-26(21-9-5-2-6-10-21)32-27(35)19-37-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)28(29(36)33-25)30-31-15-16-38-30/h1-10,12,14-17,26,34H,11,13,18-19H2,(H,32,35)(H,33,36)/t26-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331916
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES CC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C31H29N3O3S/c1-2-26(22-11-7-4-8-12-22)33-28(35)20-37-23-14-16-27-25(19-23)24(15-13-21-9-5-3-6-10-21)29(30(36)34-27)31-32-17-18-38-31/h3-12,14,16-19,26H,2,13,15,20H2,1H3,(H,33,35)(H,34,36)/t26-/m0/s1
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7.40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins...


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
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 |r|
Show InChI InChI=1S/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-/m1/s1
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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 A1


(Homo sapiens (Human))
BDBM50331916
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES CC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C31H29N3O3S/c1-2-26(22-11-7-4-8-12-22)33-28(35)20-37-23-14-16-27-25(19-23)24(15-13-21-9-5-3-6-10-21)29(30(36)34-27)31-32-17-18-38-31/h3-12,14,16-19,26H,2,13,15,20H2,1H3,(H,33,35)(H,34,36)/t26-/m0/s1
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8.60n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50247934
PNG
(7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(t...)
Show SMILES COc1cccc(c1)-n1c2nc(NCCc3cccs3)ncc2n(Cc2c(F)cccc2F)c1=O
Show InChI InChI=1S/C25H21F2N5O2S/c1-34-17-6-2-5-16(13-17)32-23-22(14-29-24(30-23)28-11-10-18-7-4-12-35-18)31(25(32)33)15-19-20(26)8-3-9-21(19)27/h2-9,12-14H,10-11,15H2,1H3,(H,28,29,30)
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9n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1399-402 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.042
BindingDB Entry DOI: 10.7270/Q26973F9
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 A2b


(Homo sapiens (Human))
BDBM50331920
PNG
(2-(4-(4-fluorophenethyl)-2-oxo-3-(thiazol-2-yl)-1,...)
Show SMILES CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccc(F)cc3)c2c1)c1ccccc1
Show InChI InChI=1S/C31H28FN3O3S/c1-31(2,21-6-4-3-5-7-21)35-27(36)19-38-23-13-15-26-25(18-23)24(14-10-20-8-11-22(32)12-9-20)28(29(37)34-26)30-33-16-17-39-30/h3-9,11-13,15-18H,10,14,19H2,1-2H3,(H,34,37)(H,35,36)
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10n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at adenosien A2B receptor in human HMC-1 cells assessed as inhibition of NECA-induced IL-8 release after 6 hr by ELISA


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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 receptor A2b


(Homo sapiens (Human))
BDBM50331914
PNG
(2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydroq...)
Show SMILES O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)NC1(CC1)c1ccccc1
Show InChI InChI=1S/C31H27N3O3S/c35-27(34-31(15-16-31)22-9-5-2-6-10-22)20-37-23-12-14-26-25(19-23)24(13-11-21-7-3-1-4-8-21)28(29(36)33-26)30-32-17-18-38-30/h1-10,12,14,17-19H,11,13,15-16,20H2,(H,33,36)(H,34,35)
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12n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50331933
PNG
(2-(3-(3-methylisoxazol-5-yl)-2-oxo-4-phenethyl-1,2...)
Show SMILES Cc1cc(on1)-c1c(CCc2ccccc2)c2cc(OCC(=O)NC(C)(C)c3ccccc3)ccc2[nH]c1=O
Show InChI InChI=1S/C32H31N3O4/c1-21-18-28(39-35-21)30-25(16-14-22-10-6-4-7-11-22)26-19-24(15-17-27(26)33-31(30)37)38-20-29(36)34-32(2,3)23-12-8-5-9-13-23/h4-13,15,17-19H,14,16,20H2,1-3H3,(H,33,37)(H,34,36)
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12n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
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))
BDBM50248575
PNG
(7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyri...)
Show SMILES COc1cccc(c1)-n1c2nc(NCc3ccccn3)ncc2n(Cc2c(F)cccc2F)c1=O
Show InChI InChI=1S/C25H20F2N6O2/c1-35-18-8-4-7-17(12-18)33-23-22(14-30-24(31-23)29-13-16-6-2-3-11-28-16)32(25(33)34)15-19-20(26)9-5-10-21(19)27/h2-12,14H,13,15H2,1H3,(H,29,30,31)
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12n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1399-402 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.042
BindingDB Entry DOI: 10.7270/Q26973F9
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 A1


(Homo sapiens (Human))
BDBM50331914
PNG
(2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydroq...)
Show SMILES O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)NC1(CC1)c1ccccc1
Show InChI InChI=1S/C31H27N3O3S/c35-27(34-31(15-16-31)22-9-5-2-6-10-22)20-37-23-12-14-26-25(19-23)24(13-11-21-7-3-1-4-8-21)28(29(36)33-26)30-32-17-18-38-30/h1-10,12,14,17-19H,11,13,15-16,20H2,(H,33,36)(H,34,35)
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13n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
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 |r|
Show InChI InChI=1S/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-/m0/s1
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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 A2b


(Homo sapiens (Human))
BDBM50331911
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES C[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O3S/c1-20(22-10-6-3-7-11-22)32-27(34)19-36-23-13-15-26-25(18-23)24(14-12-21-8-4-2-5-9-21)28(29(35)33-26)30-31-16-17-37-30/h2-11,13,15-18,20H,12,14,19H2,1H3,(H,32,34)(H,33,35)/t20-/m0/s1
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15n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins...


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50331911
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES C[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O3S/c1-20(22-10-6-3-7-11-22)32-27(34)19-36-23-13-15-26-25(18-23)24(14-12-21-8-4-2-5-9-21)28(29(35)33-26)30-31-16-17-37-30/h2-11,13,15-18,20H,12,14,19H2,1H3,(H,32,34)(H,33,35)/t20-/m0/s1
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15n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
chemokine (C-X-C motif) receptor 3


(Homo sapiens (Human))
BDBM50301329
PNG
(5-chloro-6-(4-((2S)-1-(4-chlorobenzyl)-2-methylpip...)
Show SMILES C[C@H]1CC(CCN1Cc1ccc(Cl)cc1)N1CCN(CC1)c1ncc(cc1Cl)C(=O)NCc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C30H33Cl4N5O/c1-20-14-25(8-9-39(20)19-21-2-5-24(31)6-3-21)37-10-12-38(13-11-37)29-28(34)16-23(18-35-29)30(40)36-17-22-4-7-26(32)27(33)15-22/h2-7,15-16,18,20,25H,8-14,17,19H2,1H3,(H,36,40)/t20-,25?/m0/s1
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16n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting


Bioorg Med Chem Lett 19: 5205-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.020
BindingDB Entry DOI: 10.7270/Q21V5F18
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))
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 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 receptor A2b


(Homo sapiens (Human))
BDBM50331929
PNG
(1-((2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydro...)
Show SMILES CC(C)(NC(=O)NCc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
Show InChI InChI=1S/C31H30N4O2S/c1-31(2,23-11-7-4-8-12-23)35-30(37)33-20-22-14-16-26-25(19-22)24(15-13-21-9-5-3-6-10-21)27(28(36)34-26)29-32-17-18-38-29/h3-12,14,16-19H,13,15,20H2,1-2H3,(H,34,36)(H2,33,35,37)
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17n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins...


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50331913
PNG
(2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydroq...)
Show SMILES CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
Show InChI InChI=1S/C31H29N3O3S/c1-31(2,22-11-7-4-8-12-22)34-27(35)20-37-23-14-16-26-25(19-23)24(15-13-21-9-5-3-6-10-21)28(29(36)33-26)30-32-17-18-38-30/h3-12,14,16-19H,13,15,20H2,1-2H3,(H,33,36)(H,34,35)
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19n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-K1 cells after 2 hrs


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331910
PNG
(1-benzyl-3-((2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,...)
Show SMILES O=C(NCc1ccccc1)NCc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1
Show InChI InChI=1S/C29H26N4O2S/c34-27-26(28-30-15-16-36-28)23(13-11-20-7-3-1-4-8-20)24-17-22(12-14-25(24)33-27)19-32-29(35)31-18-21-9-5-2-6-10-21/h1-10,12,14-17H,11,13,18-19H2,(H,33,34)(H2,31,32,35)
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19n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331916
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES CC[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C31H29N3O3S/c1-2-26(22-11-7-4-8-12-22)33-28(35)20-37-23-14-16-27-25(19-23)24(15-13-21-9-5-3-6-10-21)29(30(36)34-27)31-32-17-18-38-31/h3-12,14,16-19,26H,2,13,15,20H2,1H3,(H,33,35)(H,34,36)/t26-/m0/s1
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20n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331908
PNG
(CHEMBL1290436 | N-benzyl-2-(2-oxo-4-phenethyl-3-(t...)
Show SMILES O=C(COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)NCc1ccccc1
Show InChI InChI=1S/C29H25N3O3S/c33-26(31-18-21-9-5-2-6-10-21)19-35-22-12-14-25-24(17-22)23(13-11-20-7-3-1-4-8-20)27(28(34)32-25)29-30-15-16-36-29/h1-10,12,14-17H,11,13,18-19H2,(H,31,33)(H,32,34)
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21n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2B receptor transfected in CHO cells assessed as inhibition of NECA-induced cAMP accumulation treated 15 mins...


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50248478
PNG
(7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(meth...)
Show SMILES CNc1ncc2n(Cc3c(F)cccc3F)c(=O)n(-c3cccc(OC)c3)c2n1
Show InChI InChI=1S/C20H17F2N5O2/c1-23-19-24-10-17-18(25-19)27(12-5-3-6-13(9-12)29-2)20(28)26(17)11-14-15(21)7-4-8-16(14)22/h3-10H,11H2,1-2H3,(H,23,24,25)
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23n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1399-402 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.042
BindingDB Entry DOI: 10.7270/Q26973F9
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))
BDBM50248262
PNG
(2-(cyclopropylamino)-7-(2-methoxybenzyl)-9-(3-meth...)
Show SMILES COc1cccc(c1)-n1c2nc(NC3CC3)ncc2n(Cc2ccccc2OC)c1=O
Show InChI InChI=1S/C23H23N5O3/c1-30-18-8-5-7-17(12-18)28-21-19(13-24-22(26-21)25-16-10-11-16)27(23(28)29)14-15-6-3-4-9-20(15)31-2/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,24,25,26)
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24n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1399-402 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.042
BindingDB Entry DOI: 10.7270/Q26973F9
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 A2b


(Homo sapiens (Human))
BDBM50331911
PNG
((S)-2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihy...)
Show SMILES C[C@H](NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C30H27N3O3S/c1-20(22-10-6-3-7-11-22)32-27(34)19-36-23-13-15-26-25(18-23)24(14-12-21-8-4-2-5-9-21)28(29(35)33-26)30-31-16-17-37-30/h2-11,13,15-18,20H,12,14,19H2,1H3,(H,32,34)(H,33,35)/t20-/m0/s1
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28n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50331913
PNG
(2-(2-oxo-4-phenethyl-3-(thiazol-2-yl)-1,2-dihydroq...)
Show SMILES CC(C)(NC(=O)COc1ccc2[nH]c(=O)c(-c3nccs3)c(CCc3ccccc3)c2c1)c1ccccc1
Show InChI InChI=1S/C31H29N3O3S/c1-31(2,22-11-7-4-8-12-22)34-27(35)20-37-23-14-16-26-25(19-23)24(15-13-21-9-5-3-6-10-21)28(29(36)33-26)30-32-17-18-38-30/h3-12,14,16-19H,13,15,20H2,1-2H3,(H,33,36)(H,34,35)
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28n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2B receptor transfected in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 20: 7414-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.030
BindingDB Entry DOI: 10.7270/Q2WH2Q60
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50248479
PNG
(7-(2,6-difluorobenzyl)-2-(ethylamino)-9-(3-methoxy...)
Show SMILES CCNc1ncc2n(Cc3c(F)cccc3F)c(=O)n(-c3cccc(OC)c3)c2n1
Show InChI InChI=1S/C21H19F2N5O2/c1-3-24-20-25-11-18-19(26-20)28(13-6-4-7-14(10-13)30-2)21(29)27(18)12-15-16(22)8-5-9-17(15)23/h4-11H,3,12H2,1-2H3,(H,24,25,26)
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31n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 19: 1399-402 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.042
BindingDB Entry DOI: 10.7270/Q26973F9
More data for this
Ligand-Target Pair
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