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63 similar compounds to monomer 50437189

Wt: 553.0
BDBM50300270
Wt: 595.0
BDBM50300276
Wt: 538.9
BDBM50300277
Wt: 610.1
BDBM50300281
Wt: 595.0
BDBM50300282
Wt: 581.0
BDBM50300283
Wt: 595.0
BDBM50300284
Wt: 581.0
BDBM50300285
Wt: 567.0
BDBM50300286
Wt: 567.0
BDBM50300287
Wt: 524.9
BDBM50300291
Wt: 553.0
BDBM50300292
Wt: 538.9
BDBM50300293
Wt: 518.9
BDBM50309788
Wt: 533.0
BDBM50309791
Displayed 1 to 15 (of 63 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 50300270,50300276,50300277,50300281,50300282,50300283,50300284,50300285,50300286,50300287,50300291,50300292,50300293,50309788,50309791   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A3


(Homo sapiens (human))
BDBM50300270
PNG
(CHEMBL565678 | methyl 6-(6-(3-chlorobenzylamino)-9...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC(=O)OC
Show InChI InChI=1S/C27H29ClN6O5/c1-29-26(38)27-12-17(27)21(22(36)23(27)37)34-14-31-20-24(30-13-15-7-6-8-16(28)11-15)32-18(33-25(20)34)9-4-3-5-10-19(35)39-2/h6-8,11,14,17,21-23,36-37H,3,5,10,12-13H2,1-2H3,(H,29,38)(H,30,32,33)/t17-,21-,22+,23+,27-/m1/s1
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1.17n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50300282
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCCCN
Show InChI InChI=1S/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-2-3-10-21(39)33-12-5-4-11-31/h6-8,13,16,19,23-25,40-41H,3-5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23-,24+,25+,29-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50300285
PNG
((1R,2R,3S,4R,5S)-4-(2-(6-(2-aminoethylamino)-6-oxo...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC(=O)NCCN
Show InChI InChI=1S/C28H33ClN8O4/c1-31-27(41)28-13-18(28)22(23(39)24(28)40)37-15-34-21-25(33-14-16-6-5-7-17(29)12-16)35-19(36-26(21)37)8-3-2-4-9-20(38)32-11-10-30/h5-7,12,15,18,22-24,39-40H,2,4,9-11,13-14,30H2,1H3,(H,31,41)(H,32,38)(H,33,35,36)/t18-,22-,23+,24+,28-/m1/s1
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2.17n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50300287
PNG
((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCN
Show InChI InChI=1S/C27H31ClN8O4/c1-30-26(40)27-12-17(27)21(22(38)23(27)39)36-14-33-20-24(32-13-15-5-4-6-16(28)11-15)34-18(35-25(20)36)7-2-3-8-19(37)31-10-9-29/h4-6,11,14,17,21-23,38-39H,3,8-10,12-13,29H2,1H3,(H,30,40)(H,31,37)(H,32,34,35)/t17-,21-,22+,23+,27-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50300283
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCCN
Show InChI InChI=1S/C28H33ClN8O4/c1-31-27(41)28-13-18(28)22(23(39)24(28)40)37-15-34-21-25(33-14-16-6-4-7-17(29)12-16)35-19(36-26(21)37)8-2-3-9-20(38)32-11-5-10-30/h4,6-7,12,15,18,22-24,39-40H,3,5,9-11,13-14,30H2,1H3,(H,31,41)(H,32,38)(H,33,35,36)/t18-,22-,23+,24+,28-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50300284
PNG
(1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylamin...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC(=O)NCCN
Show InChI InChI=1S/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-4-2-3-5-10-21(39)33-12-11-31/h6-8,13,16,19,23-25,40-41H,2-3,5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23-,24+,25+,29-/m1/s1
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3.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50300293
PNG
((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)OC
Show InChI InChI=1S/C26H27ClN6O5/c1-28-25(37)26-11-16(26)20(21(35)22(26)36)33-13-30-19-23(29-12-14-6-5-7-15(27)10-14)31-17(32-24(19)33)8-3-4-9-18(34)38-2/h5-7,10,13,16,20-22,35-36H,4,9,11-12H2,1-2H3,(H,28,37)(H,29,31,32)/t16-,20-,21+,22+,26-/m1/s1
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5.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus)
BDBM50300282
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCCCN
Show InChI InChI=1S/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-2-3-10-21(39)33-12-5-4-11-31/h6-8,13,16,19,23-25,40-41H,3-5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23-,24+,25+,29-/m1/s1
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8.68n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to rat adenosine A3 receptor expressed in CHO cells


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50300286
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC(=O)OC
Show InChI InChI=1S/C28H31ClN6O5/c1-30-27(39)28-13-18(28)22(23(37)24(28)38)35-15-32-21-25(31-14-16-8-7-9-17(29)12-16)33-19(34-26(21)35)10-5-3-4-6-11-20(36)40-2/h7-9,12,15,18,22-24,37-38H,3-4,6,11,13-14H2,1-2H3,(H,30,39)(H,31,33,34)/t18-,22-,23+,24+,28-/m1/s1
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11.1n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50300292
PNG
(7-(6-(3-chlorobenzylamino)-9-((1S,2R,3S,4R,5R)-3,4...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC(O)=O
Show InChI InChI=1S/C27H29ClN6O5/c1-29-26(39)27-12-17(27)21(22(37)23(27)38)34-14-31-20-24(30-13-15-7-6-8-16(28)11-15)32-18(33-25(20)34)9-4-2-3-5-10-19(35)36/h6-8,11,14,17,21-23,37-38H,2-3,5,10,12-13H2,1H3,(H,29,39)(H,35,36)(H,30,32,33)/t17-,21-,22+,23+,27-/m1/s1
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12.4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50300281
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCNCCN
Show InChI InChI=1S/C29H36ClN9O4/c1-32-28(43)29-14-19(29)23(24(41)25(29)42)39-16-36-22-26(35-15-17-5-4-6-18(30)13-17)37-20(38-27(22)39)7-2-3-8-21(40)34-12-11-33-10-9-31/h4-6,13,16,19,23-25,33,41-42H,3,8-12,14-15,31H2,1H3,(H,32,43)(H,34,40)(H,35,37,38)/t19-,23-,24+,25+,29-/m1/s1
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15.4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50309788
PNG
((1'S,2'R,3'S,4'R,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC#C
Show InChI InChI=1S/C27H27ClN6O3/c1-3-4-5-6-7-11-19-32-24(30-14-16-9-8-10-17(28)12-16)20-25(33-19)34(15-31-20)21-18-13-27(18,26(37)29-2)23(36)22(21)35/h1,8-10,12,15,18,21-23,35-36H,4-6,13-14H2,2H3,(H,29,37)(H,30,32,33)/t18-,21+,22+,23+,27+/m1/s1
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23.6n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50309791
PNG
((1'S,2'R,3'S,4'R,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC#C
Show InChI InChI=1S/C28H29ClN6O3/c1-3-4-5-6-7-8-12-20-33-25(31-15-17-10-9-11-18(29)13-17)21-26(34-20)35(16-32-21)22-19-14-28(19,27(38)30-2)24(37)23(22)36/h1,9-11,13,16,19,22-24,36-37H,4-7,14-15H2,2H3,(H,30,38)(H,31,33,34)/t19-,22-,23+,24+,28+/m1/s1
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29.4n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50300291
PNG
((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(O)=O
Show InChI InChI=1S/C25H25ClN6O5/c1-27-24(37)25-10-15(25)19(20(35)21(25)36)32-12-29-18-22(28-11-13-5-4-6-14(26)9-13)30-16(31-23(18)32)7-2-3-8-17(33)34/h4-6,9,12,15,19-21,35-36H,3,8,10-11H2,1H3,(H,27,37)(H,33,34)(H,28,30,31)/t15-,19-,20+,21+,25-/m1/s1
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61.1n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50300284
PNG
(1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylamin...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC(=O)NCCN
Show InChI InChI=1S/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-4-2-3-5-10-21(39)33-12-11-31/h6-8,13,16,19,23-25,40-41H,2-3,5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23-,24+,25+,29-/m1/s1
PDB
MMDB

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277n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


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


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50300285
PNG
((1R,2R,3S,4R,5S)-4-(2-(6-(2-aminoethylamino)-6-oxo...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC(=O)NCCN
Show InChI InChI=1S/C28H33ClN8O4/c1-31-27(41)28-13-18(28)22(23(39)24(28)40)37-15-34-21-25(33-14-16-6-5-7-17(29)12-16)35-19(36-26(21)37)8-3-2-4-9-20(38)32-11-10-30/h5-7,12,15,18,22-24,39-40H,2,4,9-11,13-14,30H2,1H3,(H,31,41)(H,32,38)(H,33,35,36)/t18-,22-,23+,24+,28-/m1/s1
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454n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50300270
PNG
(CHEMBL565678 | methyl 6-(6-(3-chlorobenzylamino)-9...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC(=O)OC
Show InChI InChI=1S/C27H29ClN6O5/c1-29-26(38)27-12-17(27)21(22(36)23(27)37)34-14-31-20-24(30-13-15-7-6-8-16(28)11-15)32-18(33-25(20)34)9-4-3-5-10-19(35)39-2/h6-8,11,14,17,21-23,36-37H,3,5,10,12-13H2,1-2H3,(H,29,38)(H,30,32,33)/t17-,21-,22+,23+,27-/m1/s1
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482n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50300287
PNG
((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCN
Show InChI InChI=1S/C27H31ClN8O4/c1-30-26(40)27-12-17(27)21(22(38)23(27)39)36-14-33-20-24(32-13-15-5-4-6-16(28)11-15)34-18(35-25(20)36)7-2-3-8-19(37)31-10-9-29/h4-6,11,14,17,21-23,38-39H,3,8-10,12-13,29H2,1H3,(H,30,40)(H,31,37)(H,32,34,35)/t17-,21-,22+,23+,27-/m1/s1
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550n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


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


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50300282
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCCCN
Show InChI InChI=1S/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-2-3-10-21(39)33-12-5-4-11-31/h6-8,13,16,19,23-25,40-41H,3-5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23-,24+,25+,29-/m1/s1
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766n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


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


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50300281
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCNCCN
Show InChI InChI=1S/C29H36ClN9O4/c1-32-28(43)29-14-19(29)23(24(41)25(29)42)39-16-36-22-26(35-15-17-5-4-6-18(30)13-17)37-20(38-27(22)39)7-2-3-8-21(40)34-12-11-33-10-9-31/h4-6,13,16,19,23-25,33,41-42H,3,8-12,14-15,31H2,1H3,(H,32,43)(H,34,40)(H,35,37,38)/t19-,23-,24+,25+,29-/m1/s1
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890n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


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


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50300283
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCCN
Show InChI InChI=1S/C28H33ClN8O4/c1-31-27(41)28-13-18(28)22(23(39)24(28)40)37-15-34-21-25(33-14-16-6-4-7-17(29)12-16)35-19(36-26(21)37)8-2-3-9-20(38)32-11-5-10-30/h4,6-7,12,15,18,22-24,39-40H,3,5,9-11,13-14,30H2,1H3,(H,31,41)(H,32,38)(H,33,35,36)/t18-,22-,23+,24+,28-/m1/s1
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979n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


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


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50300287
PNG
((1'S,2'R,3'S,4'S,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCN
Show InChI InChI=1S/C27H31ClN8O4/c1-30-26(40)27-12-17(27)21(22(38)23(27)39)36-14-33-20-24(32-13-15-5-4-6-16(28)11-15)34-18(35-25(20)36)7-2-3-8-19(37)31-10-9-29/h4-6,11,14,17,21-23,38-39H,3,8-10,12-13,29H2,1H3,(H,30,40)(H,31,37)(H,32,34,35)/t17-,21-,22+,23+,27-/m1/s1
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2.32E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50300286
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC(=O)OC
Show InChI InChI=1S/C28H31ClN6O5/c1-30-27(39)28-13-18(28)22(23(37)24(28)38)35-15-32-21-25(31-14-16-8-7-9-17(29)12-16)33-19(34-26(21)35)10-5-3-4-6-11-20(36)40-2/h7-9,12,15,18,22-24,37-38H,3-4,6,11,13-14H2,1-2H3,(H,30,39)(H,31,33,34)/t18-,22-,23+,24+,28-/m1/s1
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3.54E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


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


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50309788
PNG
((1'S,2'R,3'S,4'R,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC#C
Show InChI InChI=1S/C27H27ClN6O3/c1-3-4-5-6-7-11-19-32-24(30-14-16-9-8-10-17(28)12-16)20-25(33-19)34(15-31-20)21-18-13-27(18,26(37)29-2)23(36)22(21)35/h1,8-10,12,15,18,21-23,35-36H,4-6,13-14H2,2H3,(H,29,37)(H,30,32,33)/t18-,21+,22+,23+,27+/m1/s1
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4.33E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50300276
PNG
((1'R, 2'S, 3'R, 4'R, 5'R)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@H]1[C@H]([C@@H](O)[C@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC(=O)NCCN
Show InChI InChI=1S/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-4-2-3-5-10-21(39)33-12-11-31/h6-8,13,16,19,23-25,40-41H,2-3,5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23+,24+,25+,29+/m0/s1
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4.63E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50300277
PNG
((1'R,2'S,3'R,4'R,5'R)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@]12C[C@H]1[C@H]([C@@H](O)[C@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC(O)=O
Show InChI InChI=1S/C26H27ClN6O5/c1-28-25(38)26-11-16(26)20(21(36)22(26)37)33-13-30-19-23(29-12-14-6-5-7-15(27)10-14)31-17(32-24(19)33)8-3-2-4-9-18(34)35/h5-7,10,13,16,20-22,36-37H,2,4,9,11-12H2,1H3,(H,28,38)(H,34,35)(H,29,31,32)/t16-,20+,21+,22+,26+/m0/s1
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5.27E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)

More data for this
Ligand-Target Pair
Adenosine receptors; A1 & A2a


(Homo sapiens (human))
BDBM50309791
PNG
((1'S,2'R,3'S,4'R,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC#C
Show InChI InChI=1S/C28H29ClN6O3/c1-3-4-5-6-7-8-12-20-33-25(31-15-17-10-9-11-18(29)13-17)21-26(34-20)35(16-32-21)22-19-14-28(19,27(38)30-2)24(37)23(22)36/h1,9-11,13,16,19,22-24,36-37H,4-7,14-15H2,2H3,(H,30,38)(H,31,33,34)/t19-,22-,23+,24+,28+/m1/s1
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7.04E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)

More data for this
Ligand-Target Pair