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Compile Data Set for Download or QSAR

Found 1323 hits with Last Name = 'segarra' and Initial = 'v'   
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
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50296336
PNG
((3R)-3-{[(2S)-2-Cyclopentyl-2-hydroxy-2-(2-thienyl...)
Show SMILES O[C@@](C1CCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.31,wD:10.10,1.0,(16.18,-14.66,;15.09,-15.75,;13.76,-16.53,;12.35,-15.91,;11.32,-17.05,;12.1,-18.39,;13.6,-18.06,;16.43,-16.52,;16.43,-18.06,;17.76,-15.75,;19.09,-16.51,;19.09,-18.05,;20.42,-18.81,;20.41,-20.35,;21.74,-21.14,;23.08,-20.38,;24.4,-21.16,;25.74,-20.41,;27.07,-21.19,;28.41,-20.43,;28.42,-18.89,;27.09,-18.11,;25.75,-18.87,;21.75,-18.05,;21.75,-16.51,;20.42,-15.73,;20.84,-16.98,;19.79,-17.33,;15.09,-14.21,;13.83,-13.31,;14.3,-11.85,;15.84,-11.84,;16.32,-13.31,)|
Show InChI InChI=1S/C27H36NO4S/c29-26(27(30,22-8-4-5-9-22)25-12-6-19-33-25)32-24-20-28(16-13-21(24)14-17-28)15-7-18-31-23-10-2-1-3-11-23/h1-3,6,10-12,19,21-22,24,30H,4-5,7-9,13-18,20H2/q+1/t21?,24-,27+,28?/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296336
PNG
((3R)-3-{[(2S)-2-Cyclopentyl-2-hydroxy-2-(2-thienyl...)
Show SMILES O[C@@](C1CCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.31,wD:10.10,1.0,(16.18,-14.66,;15.09,-15.75,;13.76,-16.53,;12.35,-15.91,;11.32,-17.05,;12.1,-18.39,;13.6,-18.06,;16.43,-16.52,;16.43,-18.06,;17.76,-15.75,;19.09,-16.51,;19.09,-18.05,;20.42,-18.81,;20.41,-20.35,;21.74,-21.14,;23.08,-20.38,;24.4,-21.16,;25.74,-20.41,;27.07,-21.19,;28.41,-20.43,;28.42,-18.89,;27.09,-18.11,;25.75,-18.87,;21.75,-18.05,;21.75,-16.51,;20.42,-15.73,;20.84,-16.98,;19.79,-17.33,;15.09,-14.21,;13.83,-13.31,;14.3,-11.85,;15.84,-11.84,;16.32,-13.31,)|
Show InChI InChI=1S/C27H36NO4S/c29-26(27(30,22-8-4-5-9-22)25-12-6-19-33-25)32-24-20-28(16-13-21(24)14-17-28)15-7-18-31-23-10-2-1-3-11-23/h1-3,6,10-12,19,21-22,24,30H,4-5,7-9,13-18,20H2/q+1/t21?,24-,27+,28?/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296331
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(3-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(-4.87,-33.87,;-5.96,-34.96,;-4.62,-35.72,;-4.61,-37.26,;-3.29,-34.95,;-1.95,-35.72,;-1.95,-37.26,;-.62,-38.02,;-.64,-39.56,;.69,-40.34,;2.03,-39.58,;3.36,-40.37,;4.7,-39.61,;6.02,-40.39,;7.36,-39.64,;7.37,-38.1,;6.04,-37.31,;4.7,-38.07,;.71,-37.26,;.71,-35.72,;-.62,-34.94,;-.2,-36.18,;-1.25,-36.53,;-5.96,-33.42,;-7.21,-32.51,;-6.74,-31.04,;-5.2,-31.04,;-4.72,-32.5,;-7.29,-35.73,;-8.7,-35.11,;-9.73,-36.25,;-8.96,-37.59,;-7.45,-37.26,)|
Show InChI InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296329
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(2-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(12.26,-17.08,;11.17,-18.17,;12.51,-18.94,;12.51,-20.48,;13.84,-18.17,;15.17,-18.93,;15.17,-20.47,;16.5,-21.23,;16.49,-22.77,;17.82,-23.56,;19.16,-22.8,;20.48,-23.59,;21.82,-22.83,;21.84,-21.29,;20.5,-20.51,;19.17,-21.27,;17.83,-20.47,;17.83,-18.93,;16.5,-18.15,;16.92,-19.4,;15.87,-19.75,;11.17,-16.63,;9.92,-15.73,;10.39,-14.26,;11.93,-14.26,;12.41,-15.72,;9.84,-18.95,;8.42,-18.32,;7.4,-19.47,;8.17,-20.8,;9.68,-20.48,)|
Show InChI InChI=1S/C25H28NO3S2/c27-24(25(28,22-8-4-16-30-22)23-9-5-17-31-23)29-21-18-26(14-11-20(21)12-15-26)13-10-19-6-2-1-3-7-19/h1-9,16-17,20-21,28H,10-15,18H2/q+1/t20?,21-,26?/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50296329
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(2-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(12.26,-17.08,;11.17,-18.17,;12.51,-18.94,;12.51,-20.48,;13.84,-18.17,;15.17,-18.93,;15.17,-20.47,;16.5,-21.23,;16.49,-22.77,;17.82,-23.56,;19.16,-22.8,;20.48,-23.59,;21.82,-22.83,;21.84,-21.29,;20.5,-20.51,;19.17,-21.27,;17.83,-20.47,;17.83,-18.93,;16.5,-18.15,;16.92,-19.4,;15.87,-19.75,;11.17,-16.63,;9.92,-15.73,;10.39,-14.26,;11.93,-14.26,;12.41,-15.72,;9.84,-18.95,;8.42,-18.32,;7.4,-19.47,;8.17,-20.8,;9.68,-20.48,)|
Show InChI InChI=1S/C25H28NO3S2/c27-24(25(28,22-8-4-16-30-22)23-9-5-17-31-23)29-21-18-26(14-11-20(21)12-15-26)13-10-19-6-2-1-3-7-19/h1-9,16-17,20-21,28H,10-15,18H2/q+1/t20?,21-,26?/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50296331
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(3-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(-4.87,-33.87,;-5.96,-34.96,;-4.62,-35.72,;-4.61,-37.26,;-3.29,-34.95,;-1.95,-35.72,;-1.95,-37.26,;-.62,-38.02,;-.64,-39.56,;.69,-40.34,;2.03,-39.58,;3.36,-40.37,;4.7,-39.61,;6.02,-40.39,;7.36,-39.64,;7.37,-38.1,;6.04,-37.31,;4.7,-38.07,;.71,-37.26,;.71,-35.72,;-.62,-34.94,;-.2,-36.18,;-1.25,-36.53,;-5.96,-33.42,;-7.21,-32.51,;-6.74,-31.04,;-5.2,-31.04,;-4.72,-32.5,;-7.29,-35.73,;-8.7,-35.11,;-9.73,-36.25,;-8.96,-37.59,;-7.45,-37.26,)|
Show InChI InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50296329
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(2-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(12.26,-17.08,;11.17,-18.17,;12.51,-18.94,;12.51,-20.48,;13.84,-18.17,;15.17,-18.93,;15.17,-20.47,;16.5,-21.23,;16.49,-22.77,;17.82,-23.56,;19.16,-22.8,;20.48,-23.59,;21.82,-22.83,;21.84,-21.29,;20.5,-20.51,;19.17,-21.27,;17.83,-20.47,;17.83,-18.93,;16.5,-18.15,;16.92,-19.4,;15.87,-19.75,;11.17,-16.63,;9.92,-15.73,;10.39,-14.26,;11.93,-14.26,;12.41,-15.72,;9.84,-18.95,;8.42,-18.32,;7.4,-19.47,;8.17,-20.8,;9.68,-20.48,)|
Show InChI InChI=1S/C25H28NO3S2/c27-24(25(28,22-8-4-16-30-22)23-9-5-17-31-23)29-21-18-26(14-11-20(21)12-15-26)13-10-19-6-2-1-3-7-19/h1-9,16-17,20-21,28H,10-15,18H2/q+1/t20?,21-,26?/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50296331
PNG
((3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(3-phe...)
Show SMILES OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 |r,wD:5.4,(-4.87,-33.87,;-5.96,-34.96,;-4.62,-35.72,;-4.61,-37.26,;-3.29,-34.95,;-1.95,-35.72,;-1.95,-37.26,;-.62,-38.02,;-.64,-39.56,;.69,-40.34,;2.03,-39.58,;3.36,-40.37,;4.7,-39.61,;6.02,-40.39,;7.36,-39.64,;7.37,-38.1,;6.04,-37.31,;4.7,-38.07,;.71,-37.26,;.71,-35.72,;-.62,-34.94,;-.2,-36.18,;-1.25,-36.53,;-5.96,-33.42,;-7.21,-32.51,;-6.74,-31.04,;-5.2,-31.04,;-4.72,-32.5,;-7.29,-35.73,;-8.7,-35.11,;-9.73,-36.25,;-8.96,-37.59,;-7.45,-37.26,)|
Show InChI InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50296336
PNG
((3R)-3-{[(2S)-2-Cyclopentyl-2-hydroxy-2-(2-thienyl...)
Show SMILES O[C@@](C1CCCC1)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1 |r,wU:1.31,wD:10.10,1.0,(16.18,-14.66,;15.09,-15.75,;13.76,-16.53,;12.35,-15.91,;11.32,-17.05,;12.1,-18.39,;13.6,-18.06,;16.43,-16.52,;16.43,-18.06,;17.76,-15.75,;19.09,-16.51,;19.09,-18.05,;20.42,-18.81,;20.41,-20.35,;21.74,-21.14,;23.08,-20.38,;24.4,-21.16,;25.74,-20.41,;27.07,-21.19,;28.41,-20.43,;28.42,-18.89,;27.09,-18.11,;25.75,-18.87,;21.75,-18.05,;21.75,-16.51,;20.42,-15.73,;20.84,-16.98,;19.79,-17.33,;15.09,-14.21,;13.83,-13.31,;14.3,-11.85,;15.84,-11.84,;16.32,-13.31,)|
Show InChI InChI=1S/C27H36NO4S/c29-26(27(30,22-8-4-5-9-22)25-12-6-19-33-25)32-24-20-28(16-13-21(24)14-17-28)15-7-18-31-23-10-2-1-3-11-23/h1-3,6,10-12,19,21-22,24,30H,4-5,7-9,13-18,20H2/q+1/t21?,24-,27+,28?/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50258734
PNG
(CHEMBL512276 | [4-(2,3,4,5-Tetrahydro-2,4-dioxo-1,...)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(COC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H27FN4O4/c1-3-13-30-22-15-21(29-23(22)24(32)31(14-4-2)26(30)34)18-7-5-17(6-8-18)16-35-25(33)28-20-11-9-19(27)10-12-20/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,33)
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0.400n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells by beta scintillation counter


Bioorg Med Chem 17: 3618-29 (2009)


Article DOI: 10.1016/j.bmc.2009.03.062
BindingDB Entry DOI: 10.7270/Q2Q81D07
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50258672
PNG
(CHEMBL513681 | [4-(2,3,4,5-Tetrahydro-1,3-dimethyl...)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(COC(=O)Nc2ccsc2)cc1
Show InChI InChI=1S/C20H18N4O4S/c1-23-16-9-15(22-17(16)18(25)24(2)20(23)27)13-5-3-12(4-6-13)10-28-19(26)21-14-7-8-29-11-14/h3-9,11,22H,10H2,1-2H3,(H,21,26)
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0.800n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter


Bioorg Med Chem 17: 3618-29 (2009)


Article DOI: 10.1016/j.bmc.2009.03.062
BindingDB Entry DOI: 10.7270/Q2Q81D07
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50378083
PNG
(Atrovent HFA | IPRATROPIUM BROMIDE)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:10.11.9:6.7,THB:12:10:3:6.7,1:3:10.11.9:6.7,(8.93,-5.03,;7.4,-5.04,;6.62,-3.72,;6.64,-6.39,;5.29,-5.61,;6.91,-7.92,;5.92,-9.27,;7.1,-8.56,;7.69,-7.22,;9.45,-7.19,;9.72,-8.74,;8.74,-7.92,;9.71,-10.27,;11.04,-11.06,;11.03,-12.6,;12.38,-10.29,;13.71,-11.07,;15.04,-10.31,;12.39,-8.75,;13.74,-8,;13.74,-6.46,;12.41,-5.67,;11.07,-6.44,;11.06,-7.98,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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0.830n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50375415
PNG
(CHEMBL259479)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OC(C)(C)C(=O)N2CCN(CC2)c2nc3ccc(Cl)cc3s2)cc1
Show InChI InChI=1S/C31H33ClN6O4S/c1-5-12-38-24-18-23(33-26(24)27(39)35(4)30(38)41)19-6-9-21(10-7-19)42-31(2,3)28(40)36-13-15-37(16-14-36)29-34-22-11-8-20(32)17-25(22)43-29/h6-11,17-18,33H,5,12-16H2,1-4H3
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1n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50375415
PNG
(CHEMBL259479)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OC(C)(C)C(=O)N2CCN(CC2)c2nc3ccc(Cl)cc3s2)cc1
Show InChI InChI=1S/C31H33ClN6O4S/c1-5-12-38-24-18-23(33-26(24)27(39)35(4)30(38)41)19-6-9-21(10-7-19)42-31(2,3)28(40)36-13-15-37(16-14-36)29-34-22-11-8-20(32)17-25(22)43-29/h6-11,17-18,33H,5,12-16H2,1-4H3
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1n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50378083
PNG
(Atrovent HFA | IPRATROPIUM BROMIDE)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:10.11.9:6.7,THB:12:10:3:6.7,1:3:10.11.9:6.7,(8.93,-5.03,;7.4,-5.04,;6.62,-3.72,;6.64,-6.39,;5.29,-5.61,;6.91,-7.92,;5.92,-9.27,;7.1,-8.56,;7.69,-7.22,;9.45,-7.19,;9.72,-8.74,;8.74,-7.92,;9.71,-10.27,;11.04,-11.06,;11.03,-12.6,;12.38,-10.29,;13.71,-11.07,;15.04,-10.31,;12.39,-8.75,;13.74,-8,;13.74,-6.46,;12.41,-5.67,;11.07,-6.44,;11.06,-7.98,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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1.02n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M2 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50375414
PNG
(CHEMBL260051)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C30H34ClN5O4/c1-3-12-35-26-19-25(32-28(26)29(38)36(13-4-2)30(35)39)21-8-10-24(11-9-21)40-20-27(37)34-16-14-33(15-17-34)23-7-5-6-22(31)18-23/h5-11,18-19,32H,3-4,12-17,20H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50375414
PNG
(CHEMBL260051)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C30H34ClN5O4/c1-3-12-35-26-19-25(32-28(26)29(38)36(13-4-2)30(35)39)21-8-10-24(11-9-21)40-20-27(37)34-16-14-33(15-17-34)23-7-5-6-22(31)18-23/h5-11,18-19,32H,3-4,12-17,20H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50378083
PNG
(Atrovent HFA | IPRATROPIUM BROMIDE)
Show SMILES CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 |TLB:4:3:10.11.9:6.7,THB:12:10:3:6.7,1:3:10.11.9:6.7,(8.93,-5.03,;7.4,-5.04,;6.62,-3.72,;6.64,-6.39,;5.29,-5.61,;6.91,-7.92,;5.92,-9.27,;7.1,-8.56,;7.69,-7.22,;9.45,-7.19,;9.72,-8.74,;8.74,-7.92,;9.71,-10.27,;11.04,-11.06,;11.03,-12.6,;12.38,-10.29,;13.71,-11.07,;15.04,-10.31,;12.39,-8.75,;13.74,-8,;13.74,-6.46,;12.41,-5.67,;11.07,-6.44,;11.06,-7.98,)|
Show InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
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1.51n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 receptor


J Med Chem 52: 5076-92 (2010)


Article DOI: 10.1021/jm900132z
BindingDB Entry DOI: 10.7270/Q2SX6F5Z
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086168
PNG
(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O4/c1-3-14-29-23-21(24(32)30(15-4-2)25(29)33)27-22(28-23)17-10-12-19(13-11-17)34-16-20(31)26-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,31)(H,27,28)
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1.51n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410697
PNG
(CHEMBL370588)
Show SMILES CC(Oc1ccc(cc1)-c1cc2n(C)c(=O)n(C)c(=O)c2[nH]1)C(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C23H21BrN4O4/c1-13(21(29)25-16-8-6-15(24)7-9-16)32-17-10-4-14(5-11-17)18-12-19-20(26-18)22(30)28(3)23(31)27(19)2/h4-13,26H,1-3H3,(H,25,29)
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1.55n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50258762
PNG
(CHEMBL466035 | [4-(2,3,4,5-Tetrahydro-2,4-dioxo-1,...)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(COC(=O)Nc2ccon2)cc1
Show InChI InChI=1S/C23H25N5O5/c1-3-10-27-18-13-17(24-20(18)21(29)28(11-4-2)23(27)31)16-7-5-15(6-8-16)14-32-22(30)25-19-9-12-33-26-19/h5-9,12-13,24H,3-4,10-11,14H2,1-2H3,(H,25,26,30)
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1.70n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter


Bioorg Med Chem 17: 3618-29 (2009)


Article DOI: 10.1016/j.bmc.2009.03.062
BindingDB Entry DOI: 10.7270/Q2Q81D07
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50021080
PNG
(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(C)cc2)cc1
Show InChI InChI=1S/C26H29N5O4/c1-4-14-30-24-22(25(33)31(15-5-2)26(30)34)28-23(29-24)18-8-12-20(13-9-18)35-16-21(32)27-19-10-6-17(3)7-11-19/h6-13H,4-5,14-16H2,1-3H3,(H,27,32)(H,28,29)
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1.91n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50375411
PNG
(CHEMBL412112)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C29H30F3N5O4/c1-3-12-37-24-17-23(33-26(24)27(39)34(2)28(37)40)19-4-10-22(11-5-19)41-18-25(38)36-15-13-35(14-16-36)21-8-6-20(7-9-21)29(30,31)32/h4-11,17,33H,3,12-16,18H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086170
PNG
((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
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2n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50375411
PNG
(CHEMBL412112)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C29H30F3N5O4/c1-3-12-37-24-17-23(33-26(24)27(39)34(2)28(37)40)19-4-10-22(11-5-19)41-18-25(38)36-15-13-35(14-16-36)21-8-6-20(7-9-21)29(30,31)32/h4-11,17,33H,3,12-16,18H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50258734
PNG
(CHEMBL512276 | [4-(2,3,4,5-Tetrahydro-2,4-dioxo-1,...)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(COC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H27FN4O4/c1-3-13-30-22-15-21(29-23(22)24(32)31(14-4-2)26(30)34)18-7-5-17(6-8-18)16-35-25(33)28-20-11-9-19(27)10-12-20/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,33)
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2n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter


Bioorg Med Chem 17: 3618-29 (2009)


Article DOI: 10.1016/j.bmc.2009.03.062
BindingDB Entry DOI: 10.7270/Q2Q81D07
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50375413
PNG
(CHEMBL260692)
Show SMILES CC(Oc1ccc(cc1)-c1cc2n(C)c(=O)n(C)c(=O)c2[nH]1)C(=O)N1CCN(CC1)c1ccc(C)cc1 |w:1.0|
Show InChI InChI=1S/C28H31N5O4/c1-18-5-9-21(10-6-18)32-13-15-33(16-14-32)26(34)19(2)37-22-11-7-20(8-12-22)23-17-24-25(29-23)27(35)31(4)28(36)30(24)3/h5-12,17,19,29H,13-16H2,1-4H3
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2n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50375413
PNG
(CHEMBL260692)
Show SMILES CC(Oc1ccc(cc1)-c1cc2n(C)c(=O)n(C)c(=O)c2[nH]1)C(=O)N1CCN(CC1)c1ccc(C)cc1 |w:1.0|
Show InChI InChI=1S/C28H31N5O4/c1-18-5-9-21(10-6-18)32-13-15-33(16-14-32)26(34)19(2)37-22-11-7-20(8-12-22)23-17-24-25(29-23)27(35)31(4)28(36)30(24)3/h5-12,17,19,29H,13-16H2,1-4H3
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2n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50258707
PNG
(CHEMBL469136 | [4-(2,3,4,5-Tetrahydro-1,3-dimethyl...)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(COC(=O)N2CCc3ccccc3C2)cc1
Show InChI InChI=1S/C25H24N4O4/c1-27-21-13-20(26-22(21)23(30)28(2)24(27)31)18-9-7-16(8-10-18)15-33-25(32)29-12-11-17-5-3-4-6-19(17)14-29/h3-10,13,26H,11-12,14-15H2,1-2H3
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2.10n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter


Bioorg Med Chem 17: 3618-29 (2009)


Article DOI: 10.1016/j.bmc.2009.03.062
BindingDB Entry DOI: 10.7270/Q2Q81D07
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50410651
PNG
(CHEMBL201022)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)c2ccc(I)cc2)cc1
Show InChI InChI=1S/C25H25IN4O4/c1-3-13-29-23-21(24(32)30(14-4-2)25(29)33)27-22(28-23)17-7-11-19(12-8-17)34-15-20(31)16-5-9-18(26)10-6-16/h5-12H,3-4,13-15H2,1-2H3,(H,27,28)
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2.14n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2A receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086165
PNG
(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C25H26IN5O4/c1-3-13-30-23-21(24(33)31(14-4-2)25(30)34)28-22(29-23)16-5-11-19(12-6-16)35-15-20(32)27-18-9-7-17(26)8-10-18/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
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2.14n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50240999
PNG
(CHEMBL201145 | N-(4-bromophenyl)-2-(4-(2,4-dioxo-1...)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C26H27BrN4O4/c1-3-13-30-22-15-21(29-24(22)25(33)31(14-4-2)26(30)34)17-5-11-20(12-6-17)35-16-23(32)28-19-9-7-18(27)8-10-19/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,32)
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2.19n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50258620
PNG
(CHEMBL512290 | [4-(2,3,4,5-Tetrahydro-1,3-dimethyl...)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(COC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C22H20N4O4/c1-25-18-12-17(24-19(18)20(27)26(2)22(25)29)15-10-8-14(9-11-15)13-30-21(28)23-16-6-4-3-5-7-16/h3-12,24H,13H2,1-2H3,(H,23,28)
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2.20n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells by beta scintillation counter


Bioorg Med Chem 17: 3618-29 (2009)


Article DOI: 10.1016/j.bmc.2009.03.062
BindingDB Entry DOI: 10.7270/Q2Q81D07
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086182
PNG
(2-(4-(2,4-dioxo-1,3-dipropyl-2,3,4,5-tetrahydro-1H...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C25H26FN5O4/c1-3-13-30-23-21(24(33)31(14-4-2)25(30)34)28-22(29-23)16-5-11-19(12-6-16)35-15-20(32)27-18-9-7-17(26)8-10-18/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
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2.24n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50086168
PNG
(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O4/c1-3-14-29-23-21(24(32)30(15-4-2)25(29)33)27-22(28-23)17-10-12-19(13-11-17)34-16-20(31)26-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,31)(H,27,28)
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2.24n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2A receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50003223
PNG
(CHEMBL258978)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1
Show InChI InChI=1S/C29H32N4O4/c1-3-14-32-25-17-24(30-27(25)28(35)33(15-4-2)29(32)36)21-9-11-23(12-10-21)37-19-26(34)31-16-13-20-7-5-6-8-22(20)18-31/h5-12,17,30H,3-4,13-16,18-19H2,1-2H3
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2.30n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086184
PNG
(CHEMBL17003 | N-(4-Bromo-phenyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C25H26BrN5O4/c1-3-13-30-23-21(24(33)31(14-4-2)25(30)34)28-22(29-23)16-5-11-19(12-6-16)35-15-20(32)27-18-9-7-17(26)8-10-18/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
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2.40n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50375417
PNG
(CHEMBL259857)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCC(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C29H32N4O4/c1-3-15-33-25-18-24(30-27(25)28(35)31(2)29(33)36)22-9-11-23(12-10-22)37-19-26(34)32-16-13-21(14-17-32)20-7-5-4-6-8-20/h4-12,18,21,30H,3,13-17,19H2,1-2H3
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2.60n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410646
PNG
(CHEMBL370378)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C22H19BrN4O4/c1-26-18-11-17(25-20(18)21(29)27(2)22(26)30)13-3-9-16(10-4-13)31-12-19(28)24-15-7-5-14(23)6-8-15/h3-11,25H,12H2,1-2H3,(H,24,28)
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2.60n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50375417
PNG
(CHEMBL259857)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCC(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C29H32N4O4/c1-3-15-33-25-18-24(30-27(25)28(35)31(2)29(33)36)22-9-11-23(12-10-22)37-19-26(34)32-16-13-21(14-17-32)20-7-5-4-6-8-20/h4-12,18,21,30H,3,13-17,19H2,1-2H3
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2.60n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410646
PNG
(CHEMBL370378)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C22H19BrN4O4/c1-26-18-11-17(25-20(18)21(29)27(2)22(26)30)13-3-9-16(10-4-13)31-12-19(28)24-15-7-5-14(23)6-8-15/h3-11,25H,12H2,1-2H3,(H,24,28)
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2.63n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50258620
PNG
(CHEMBL512290 | [4-(2,3,4,5-Tetrahydro-1,3-dimethyl...)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(COC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C22H20N4O4/c1-25-18-12-17(24-19(18)20(27)26(2)22(25)29)15-10-8-14(9-11-15)13-30-21(28)23-16-6-4-3-5-7-16/h3-12,24H,13H2,1-2H3,(H,23,28)
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2.80n/an/an/an/an/an/an/an/a



Universidade de Santiago de Compostela

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter


Bioorg Med Chem 17: 3618-29 (2009)


Article DOI: 10.1016/j.bmc.2009.03.062
BindingDB Entry DOI: 10.7270/Q2Q81D07
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50003209
PNG
(CHEMBL259360)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCC(O)(CC2)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C27H27ClN4O5/c1-30-22-15-21(29-24(22)25(34)31(2)26(30)35)17-3-9-20(10-4-17)37-16-23(33)32-13-11-27(36,12-14-32)18-5-7-19(28)8-6-18/h3-10,15,29,36H,11-14,16H2,1-2H3
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2.90n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50375416
PNG
(CHEMBL260693)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H26ClN5O4/c1-29-22-15-21(28-24(22)25(34)30(2)26(29)35)17-6-8-20(9-7-17)36-16-23(33)32-12-10-31(11-13-32)19-5-3-4-18(27)14-19/h3-9,14-15,28H,10-13,16H2,1-2H3
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3n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50375416
PNG
(CHEMBL260693)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H26ClN5O4/c1-29-22-15-21(28-24(22)25(34)30(2)26(29)35)17-6-8-20(9-7-17)36-16-23(33)32-12-10-31(11-13-32)19-5-3-4-18(27)14-19/h3-9,14-15,28H,10-13,16H2,1-2H3
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3n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells


Bioorg Med Chem 16: 2852-69 (2008)

Checked by Author
Article DOI: 10.1016/j.bmc.2008.01.002
BindingDB Entry DOI: 10.7270/Q2G73FMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410670
PNG
(CHEMBL199446)
Show SMILES Cn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C22H19FN4O4/c1-26-18-11-17(25-20(18)21(29)27(2)22(26)30)13-3-9-16(10-4-13)31-12-19(28)24-15-7-5-14(23)6-8-15/h3-11,25H,12H2,1-2H3,(H,24,28)
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3.02n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50410650
PNG
(CHEMBL382764)
Show SMILES CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C26H27ClN4O4/c1-3-13-30-22-15-21(29-24(22)25(33)31(14-4-2)26(30)34)17-5-11-20(12-6-17)35-16-23(32)28-19-9-7-18(27)8-10-19/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,32)
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3.16n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human adenosine A2B receptor


J Med Chem 49: 282-99 (2006)


Article DOI: 10.1021/jm0506221
BindingDB Entry DOI: 10.7270/Q29K4CF5
More data for this
Ligand-Target Pair
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