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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 380.3
BDBM97464Purchase		Wt: 414.8
BDBM97465		Wt: 382.3
BDBM97467		Wt: 441.4
BDBM99192		Wt: 455.5
BDBM99193
Wt: 455.5
BDBM99194		Wt: 455.5
BDBM99196		Wt: 455.5
BDBM99197		Wt: 455.5
BDBM99204		Wt: 459.4
BDBM99206
Wt: 346.6
BDBM108257		Wt: 398.4
BDBM108258		Wt: 312.2
BDBM108256		Wt: 323.3
BDBM50487423		Wt: 379.4
BDBM50487424
Displayed 1 to 15 (of 27 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 53 hits in this display   
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 A1


(Homo sapiens (Human))		BDBM97464
PNG
(US8470800, A | US8609833, 17)
Show SMILES O[C@@H]1[C@@H](CO[N+]([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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 0.970 -47.8n/an/an/an/an/a7.44



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
Radioligand binding assay using adenosine receptor.

US Patent US8470800 (2013)


BindingDB Entry DOI: 10.7270/Q2SQ8Z0M
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM97464
PNG
(US8470800, A | US8609833, 17)
Show SMILES O[C@@H]1[C@@H](CO[N+]([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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 0.970n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Oryctolagus cuniculus (Rabbit))		BDBM99192
PNG
(US8501708, 12)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCC[C@H]3OCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C22H27N5O5/c28-9-16-18(29)19(30)22(32-16)27-12-25-17-20(23-11-24-21(17)27)26-14-7-4-8-15(14)31-10-13-5-2-1-3-6-13/h1-3,5-6,11-12,14-16,18-19,22,28-30H,4,7-10H2,(H,23,24,26)/t14?,15-,16-,18-,19-,22?/m1/s1
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 1.72n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM97465
PNG
(US8470800, B | US8609833, 85)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[N+]([O-])=O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C15H19ClN6O6/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(28-14)5-27-22(25)26/h6-8,10-11,14,23-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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 2.63n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM97465
PNG
(US8470800, B | US8609833, 85)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[N+]([O-])=O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C15H19ClN6O6/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(28-14)5-27-22(25)26/h6-8,10-11,14,23-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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 2.63 -45.5n/an/an/an/an/a7.44



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
Radioligand binding assay using adenosine receptor.

US Patent US8470800 (2013)


BindingDB Entry DOI: 10.7270/Q2SQ8Z0M
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Oryctolagus cuniculus (Rabbit))		BDBM99204
PNG
(US8501708, 28)
Show SMILES Cc1ccccc1CO[C@@H]1CCCC1Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C23H29N5O5/c1-13-5-2-3-6-14(13)10-32-16-8-4-7-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h2-3,5-6,11-12,15-17,19-20,23,29-31H,4,7-10H2,1H3,(H,24,25,27)/t15?,16-,17-,19-,20-,23-/m1/s1
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 2.65n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Oryctolagus cuniculus (Rabbit))		BDBM99197
PNG
(US8501708, 17)
Show SMILES Cc1ccccc1CO[C@H]1CCCC1Nc1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C23H29N5O5/c1-13-5-2-3-6-14(13)10-32-16-8-4-7-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h2-3,5-6,11-12,15-17,19-20,23,29-31H,4,7-10H2,1H3,(H,24,25,27)/t15?,16-,17+,19+,20+,23?/m0/s1
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 2.79n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Oryctolagus cuniculus (Rabbit))		BDBM99193
PNG
(US8501708, 13)
Show SMILES Cc1ccc(CO[C@H]2CCCC2Nc2ncnc3n(cnc23)C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C23H29N5O5/c1-13-5-7-14(8-6-13)10-32-16-4-2-3-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h5-8,11-12,15-17,19-20,23,29-31H,2-4,9-10H2,1H3,(H,24,25,27)/t15?,16-,17+,19+,20+,23?/m0/s1
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 2.97n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Oryctolagus cuniculus (Rabbit))		BDBM99206
PNG
(US8501708, 30)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCC[C@H]3OCc3ccc(F)cc3)ncnc12 |r|
Show InChI InChI=1S/C22H26FN5O5/c23-13-6-4-12(5-7-13)9-32-15-3-1-2-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h4-7,10-11,14-16,18-19,22,29-31H,1-3,8-9H2,(H,24,25,27)/t14?,15-,16-,18-,19-,22-/m1/s1
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 3.53n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM108258
PNG
(US8609833, 91)
Show SMILES O[C@@H]1[C@@H](CS([O-])(=O)=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C15H21N5O6S/c21-11-9(5-27(23,24)25)26-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-22H,1-5H2,(H,16,17,19)(H,23,24,25)/p-1/t9-,11-,12-,15-/m1/s1
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 4.05n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM108256
PNG
(CHEMBL2205239 | US8609833, 87)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H12N6O6/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(22-10)1-21-16(19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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 5.79n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM108257
PNG
(US8609833, 88)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H11ClN6O6/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(23-9)1-22-17(20)21/h2-3,5-6,9,18-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
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 7n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM97467
PNG
(US8470800, D | US8609833, 93)
Show SMILES O[C@@H]1[C@@H](CO[N+]([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C14H18N6O7/c21-10-8(4-26-20(23)24)27-14(11(10)22)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-25-3-7/h5-8,10-11,14,21-22H,1-4H2,(H,15,16,18)/t7?,8-,10-,11-,14-/m1/s1
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 10.6 -42.3n/an/an/an/an/a7.44



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
Radioligand binding assay using adenosine receptor.

US Patent US8470800 (2013)


BindingDB Entry DOI: 10.7270/Q2SQ8Z0M
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM97467
PNG
(US8470800, D | US8609833, 93)
Show SMILES O[C@@H]1[C@@H](CO[N+]([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C14H18N6O7/c21-10-8(4-26-20(23)24)27-14(11(10)22)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-25-3-7/h5-8,10-11,14,21-22H,1-4H2,(H,15,16,18)/t7?,8-,10-,11-,14-/m1/s1
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 10.6n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Oryctolagus cuniculus (Rabbit))		BDBM99194
PNG
(US8501708, 14 | US8501708, 15)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3OCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C23H29N5O5/c29-10-17-19(30)20(31)23(33-17)28-13-26-18-21(24-12-25-22(18)28)27-15-8-4-5-9-16(15)32-11-14-6-2-1-3-7-14/h1-3,6-7,12-13,15-17,19-20,23,29-31H,4-5,8-11H2,(H,24,25,27)/t15?,16?,17-,19-,20-,23?/m1/s1
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 29n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Oryctolagus cuniculus (Rabbit))		BDBM99194
PNG
(US8501708, 14 | US8501708, 15)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3OCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C23H29N5O5/c29-10-17-19(30)20(31)23(33-17)28-13-26-18-21(24-12-25-22(18)28)27-15-8-4-5-9-16(15)32-11-14-6-2-1-3-7-14/h1-3,6-7,12-13,15-17,19-20,23,29-31H,4-5,8-11H2,(H,24,25,27)/t15?,16?,17-,19-,20-,23?/m1/s1
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 53.1n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM108256
PNG
(CHEMBL2205239 | US8609833, 87)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H12N6O6/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(22-10)1-21-16(19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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 216n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Oryctolagus cuniculus (rabbit))		BDBM99192
PNG
(US8501708, 12)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCC[C@H]3OCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C22H27N5O5/c28-9-16-18(29)19(30)22(32-16)27-12-25-17-20(23-11-24-21(17)27)26-14-7-4-8-15(14)31-10-13-5-2-1-3-6-13/h1-3,5-6,11-12,14-16,18-19,22,28-30H,4,7-10H2,(H,23,24,26)/t14?,15-,16-,18-,19-,22?/m1/s1
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 476n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM97465
PNG
(US8470800, B | US8609833, 85)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[N+]([O-])=O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C15H19ClN6O6/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(28-14)5-27-22(25)26/h6-8,10-11,14,23-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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 513n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM97464
PNG
(US8470800, A | US8609833, 17)
Show SMILES O[C@@H]1[C@@H](CO[N+]([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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 704n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Oryctolagus cuniculus (rabbit))		BDBM99193
PNG
(US8501708, 13)
Show SMILES Cc1ccc(CO[C@H]2CCCC2Nc2ncnc3n(cnc23)C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C23H29N5O5/c1-13-5-7-14(8-6-13)10-32-16-4-2-3-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h5-8,11-12,15-17,19-20,23,29-31H,2-4,9-10H2,1H3,(H,24,25,27)/t15?,16-,17+,19+,20+,23?/m0/s1
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 820n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM108257
PNG
(US8609833, 88)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H11ClN6O6/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(23-9)1-22-17(20)21/h2-3,5-6,9,18-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
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 900n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))		BDBM108256
PNG
(CHEMBL2205239 | US8609833, 87)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H12N6O6/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(22-10)1-21-16(19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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 951n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM108258
PNG
(US8609833, 91)
Show SMILES O[C@@H]1[C@@H](CS([O-])(=O)=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C15H21N5O6S/c21-11-9(5-27(23,24)25)26-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-22H,1-5H2,(H,16,17,19)(H,23,24,25)/p-1/t9-,11-,12-,15-/m1/s1
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 1.02E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Oryctolagus cuniculus (rabbit))		BDBM99197
PNG
(US8501708, 17)
Show SMILES Cc1ccccc1CO[C@H]1CCCC1Nc1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C23H29N5O5/c1-13-5-2-3-6-14(13)10-32-16-8-4-7-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h2-3,5-6,11-12,15-17,19-20,23,29-31H,4,7-10H2,1H3,(H,24,25,27)/t15?,16-,17+,19+,20+,23?/m0/s1
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 1.35E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Oryctolagus cuniculus (Rabbit))		BDBM99196
PNG
(US8501708, 16)
Show SMILES Cc1cccc(CO[C@H]2CCCC2Nc2ncnc3n(cnc23)C2O[C@H](CO)[C@@H](O)[C@H]2O)c1 |r|
Show InChI InChI=1S/C23H29N5O5/c1-13-4-2-5-14(8-13)10-32-16-7-3-6-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h2,4-5,8,11-12,15-17,19-20,23,29-31H,3,6-7,9-10H2,1H3,(H,24,25,27)/t15?,16-,17+,19+,20+,23?/m0/s1
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 1.36E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM97467
PNG
(US8470800, D | US8609833, 93)
Show SMILES O[C@@H]1[C@@H](CO[N+]([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 |r|
Show InChI InChI=1S/C14H18N6O7/c21-10-8(4-26-20(23)24)27-14(11(10)22)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-25-3-7/h5-8,10-11,14,21-22H,1-4H2,(H,15,16,18)/t7?,8-,10-,11-,14-/m1/s1
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 2.02E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Oryctolagus cuniculus (rabbit))		BDBM99193
PNG
(US8501708, 13)
Show SMILES Cc1ccc(CO[C@H]2CCCC2Nc2ncnc3n(cnc23)C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C23H29N5O5/c1-13-5-7-14(8-6-13)10-32-16-4-2-3-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h5-8,11-12,15-17,19-20,23,29-31H,2-4,9-10H2,1H3,(H,24,25,27)/t15?,16-,17+,19+,20+,23?/m0/s1
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 2.53E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Oryctolagus cuniculus (rabbit))		BDBM99194
PNG
(US8501708, 14 | US8501708, 15)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3OCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C23H29N5O5/c29-10-17-19(30)20(31)23(33-17)28-13-26-18-21(24-12-25-22(18)28)27-15-8-4-5-9-16(15)32-11-14-6-2-1-3-7-14/h1-3,6-7,12-13,15-17,19-20,23,29-31H,4-5,8-11H2,(H,24,25,27)/t15?,16?,17-,19-,20-,23?/m1/s1
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 2.55E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Oryctolagus cuniculus (rabbit))		BDBM99206
PNG
(US8501708, 30)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCC[C@H]3OCc3ccc(F)cc3)ncnc12 |r|
Show InChI InChI=1S/C22H26FN5O5/c23-13-6-4-12(5-7-13)9-32-15-3-1-2-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h4-7,10-11,14-16,18-19,22,29-31H,1-3,8-9H2,(H,24,25,27)/t14?,15-,16-,18-,19-,22-/m1/s1
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 2.55E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Oryctolagus cuniculus (rabbit))		BDBM99204
PNG
(US8501708, 28)
Show SMILES Cc1ccccc1CO[C@@H]1CCCC1Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C23H29N5O5/c1-13-5-2-3-6-14(13)10-32-16-8-4-7-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h2-3,5-6,11-12,15-17,19-20,23,29-31H,4,7-10H2,1H3,(H,24,25,27)/t15?,16-,17-,19-,20-,23-/m1/s1
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 2.62E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Oryctolagus cuniculus (rabbit))		BDBM99192
PNG
(US8501708, 12)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCC[C@H]3OCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C22H27N5O5/c28-9-16-18(29)19(30)22(32-16)27-12-25-17-20(23-11-24-21(17)27)26-14-7-4-8-15(14)31-10-13-5-2-1-3-6-13/h1-3,5-6,11-12,14-16,18-19,22,28-30H,4,7-10H2,(H,23,24,26)/t14?,15-,16-,18-,19-,22?/m1/s1
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 2.62E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Oryctolagus cuniculus (rabbit))		BDBM99204
PNG
(US8501708, 28)
Show SMILES Cc1ccccc1CO[C@@H]1CCCC1Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C23H29N5O5/c1-13-5-2-3-6-14(13)10-32-16-8-4-7-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h2-3,5-6,11-12,15-17,19-20,23,29-31H,4,7-10H2,1H3,(H,24,25,27)/t15?,16-,17-,19-,20-,23-/m1/s1
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 3.37E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Oryctolagus cuniculus (rabbit))		BDBM99194
PNG
(US8501708, 14 | US8501708, 15)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3OCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C23H29N5O5/c29-10-17-19(30)20(31)23(33-17)28-13-26-18-21(24-12-25-22(18)28)27-15-8-4-5-9-16(15)32-11-14-6-2-1-3-7-14/h1-3,6-7,12-13,15-17,19-20,23,29-31H,4-5,8-11H2,(H,24,25,27)/t15?,16?,17-,19-,20-,23?/m1/s1
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 3.74E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Oryctolagus cuniculus (rabbit))		BDBM99206
PNG
(US8501708, 30)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCC[C@H]3OCc3ccc(F)cc3)ncnc12 |r|
Show InChI InChI=1S/C22H26FN5O5/c23-13-6-4-12(5-7-13)9-32-15-3-1-2-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h4-7,10-11,14-16,18-19,22,29-31H,1-3,8-9H2,(H,24,25,27)/t14?,15-,16-,18-,19-,22-/m1/s1
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 4.04E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))		BDBM97465
PNG
(US8470800, B | US8609833, 85)
Show SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[N+]([O-])=O)n1cnc2c(NC3CCCC3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C15H19ClN6O6/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(28-14)5-27-22(25)26/h6-8,10-11,14,23-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1
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 4.19E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))		BDBM97464
PNG
(US8470800, A | US8609833, 17)
Show SMILES O[C@@H]1[C@@H](CO[N+]([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
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 4.69E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)		BDBM50487423
PNG
(CHEMBL2261736)
Show SMILES CC(C)(C)C(=O)c1cc2C(=O)CC(Cc2[nH]c1=O)c1ccccc1
Show InChI InChI=1S/C20H21NO3/c1-20(2,3)18(23)15-11-14-16(21-19(15)24)9-13(10-17(14)22)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,21,24)
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Article
 5.10E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Bos taurus (bovine) cortical membrane

Citation and Details

Article DOI: 10.1007/s00044-008-9100-9
BindingDB Entry DOI: 10.7270/Q2PV6P8K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Oryctolagus cuniculus (rabbit))		BDBM99197
PNG
(US8501708, 17)
Show SMILES Cc1ccccc1CO[C@H]1CCCC1Nc1ncnc2n(cnc12)C1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C23H29N5O5/c1-13-5-2-3-6-14(13)10-32-16-8-4-7-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h2-3,5-6,11-12,15-17,19-20,23,29-31H,4,7-10H2,1H3,(H,24,25,27)/t15?,16-,17+,19+,20+,23?/m0/s1
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US Patent
 5.32E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(BOVINE)		BDBM50487424
PNG
(CHEMBL2261733)
Show SMILES O=C1CC(Cc2[nH]c(=O)c(cc12)S(=O)(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H17NO4S/c23-19-12-15(14-7-3-1-4-8-14)11-18-17(19)13-20(21(24)22-18)27(25,26)16-9-5-2-6-10-16/h1-10,13,15H,11-12H2,(H,22,24)
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Article
 5.80E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor in Bos taurus (bovine) cortical membrane

Citation and Details

Article DOI: 10.1007/s00044-008-9100-9
BindingDB Entry DOI: 10.7270/Q2PV6P8K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50487424
PNG
(CHEMBL2261733)
Show SMILES O=C1CC(Cc2[nH]c(=O)c(cc12)S(=O)(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H17NO4S/c23-19-12-15(14-7-3-1-4-8-14)11-18-17(19)13-20(21(24)22-18)27(25,26)16-9-5-2-6-10-16/h1-10,13,15H,11-12H2,(H,22,24)
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Article
 7.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CGS21680 from Homo sapiens (human) adenosine A2A receptor expressed in CHO cells

Citation and Details

Article DOI: 10.1007/s00044-008-9100-9
BindingDB Entry DOI: 10.7270/Q2PV6P8K
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50487424
PNG
(CHEMBL2261733)
Show SMILES O=C1CC(Cc2[nH]c(=O)c(cc12)S(=O)(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H17NO4S/c23-19-12-15(14-7-3-1-4-8-14)11-18-17(19)13-20(21(24)22-18)27(25,26)16-9-5-2-6-10-16/h1-10,13,15H,11-12H2,(H,22,24)
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Article
 7.80E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DPCPX from Homo sapiens (human) adenosine A1 receptor expressed in CHO cells

Citation and Details

Article DOI: 10.1007/s00044-008-9100-9
BindingDB Entry DOI: 10.7270/Q2PV6P8K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Bos taurus)		BDBM50487424
PNG
(CHEMBL2261733)
Show SMILES O=C1CC(Cc2[nH]c(=O)c(cc12)S(=O)(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H17NO4S/c23-19-12-15(14-7-3-1-4-8-14)11-18-17(19)13-20(21(24)22-18)27(25,26)16-9-5-2-6-10-16/h1-10,13,15H,11-12H2,(H,22,24)
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Article
 7.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in Bos taurus (bovine) cortical membrane

Citation and Details

Article DOI: 10.1007/s00044-008-9100-9
BindingDB Entry DOI: 10.7270/Q2PV6P8K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))		BDBM108258
PNG
(US8609833, 91)
Show SMILES O[C@@H]1[C@@H](CS([O-])(=O)=O)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r|
Show InChI InChI=1S/C15H21N5O6S/c21-11-9(5-27(23,24)25)26-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-22H,1-5H2,(H,16,17,19)(H,23,24,25)/p-1/t9-,11-,12-,15-/m1/s1
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US Patent
 9.11E+3n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))		BDBM108257
PNG
(US8609833, 88)
Show SMILES Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H11ClN6O6/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(23-9)1-22-17(20)21/h2-3,5-6,9,18-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
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 1.00E+4n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N...

US Patent US8609833 (2013)


BindingDB Entry DOI: 10.7270/Q2125R9N
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM108256
PNG
(CHEMBL2205239 | US8609833, 87)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H12N6O6/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(22-10)1-21-16(19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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 1.23E+4n/an/an/an/an/an/an/an/a



Universit£ de Toulouse III

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Adenosine transporter P2 type by using [2-3H]adenosine as radioligand in Trypanosoma equiperdum

Bioorg Med Chem Lett 10: 1347-50 (2000)


BindingDB Entry DOI: 10.7270/Q2HQ40DD
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Bos taurus)		BDBM50487423
PNG
(CHEMBL2261736)
Show SMILES CC(C)(C)C(=O)c1cc2C(=O)CC(Cc2[nH]c1=O)c1ccccc1
Show InChI InChI=1S/C20H21NO3/c1-20(2,3)18(23)15-11-14-16(21-19(15)24)9-13(10-17(14)22)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,21,24)
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 1.50E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CGS21680 from adenosine A2A receptor in Bos taurus (bovine) cortical membrane

Citation and Details

Article DOI: 10.1007/s00044-008-9100-9
BindingDB Entry DOI: 10.7270/Q2PV6P8K
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50487423
PNG
(CHEMBL2261736)
Show SMILES CC(C)(C)C(=O)c1cc2C(=O)CC(Cc2[nH]c1=O)c1ccccc1
Show InChI InChI=1S/C20H21NO3/c1-20(2,3)18(23)15-11-14-16(21-19(15)24)9-13(10-17(14)22)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,21,24)
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Article
 1.60E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]CGS21680 from Homo sapiens (human) adenosine A2A receptor expressed in CHO cells

Citation and Details

Article DOI: 10.1007/s00044-008-9100-9
BindingDB Entry DOI: 10.7270/Q2PV6P8K
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Oryctolagus cuniculus (rabbit))		BDBM99194
PNG
(US8501708, 14 | US8501708, 15)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCCC3OCc3ccccc3)ncnc12 |r|
Show InChI InChI=1S/C23H29N5O5/c29-10-17-19(30)20(31)23(33-17)28-13-26-18-21(24-12-25-22(18)28)27-15-8-4-5-9-16(15)32-11-14-6-2-1-3-7-14/h1-3,6-7,12-13,15-17,19-20,23,29-31H,4-5,8-11H2,(H,24,25,27)/t15?,16?,17-,19-,20-,23?/m1/s1
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 2.54E+4n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Oryctolagus cuniculus (rabbit))		BDBM99196
PNG
(US8501708, 16)
Show SMILES Cc1cccc(CO[C@H]2CCCC2Nc2ncnc3n(cnc23)C2O[C@H](CO)[C@@H](O)[C@H]2O)c1 |r|
Show InChI InChI=1S/C23H29N5O5/c1-13-4-2-5-14(8-13)10-32-16-7-3-6-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h2,4-5,8,11-12,15-17,19-20,23,29-31H,3,6-7,9-10H2,1H3,(H,24,25,27)/t15?,16-,17+,19+,20+,23?/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Inotek Pharmaceuticals Corporation

US Patent


Assay Description
The compounds were studied in binding assays to determine selectivity and potency to A1, A2a and A3 adenosine receptors.

US Patent US8501708 (2013)


BindingDB Entry DOI: 10.7270/Q2QN65CZ
More data for this
Ligand-Target Pair
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