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Patent code US9227979

Compile Data Set for Download or QSAR
Found 64 hits of Enzyme Inhibition Constant Data   
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 A2a


(Homo sapiens (Human))		BDBM204859
PNG
(US9227979, 7)
Show SMILES Nc1nc2cccc(Cl)c2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-1-4-8-10(7)12-17-11(9-5-2-6-20-9)18-19(12)13(15)16-8/h1-6H,(H2,15,16)
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MMDB

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US Patent
 1.20n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204870
PNG
(EA7/MRS5816 | US9227979, 19)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C25H28N10O3/c1-34-15-18-21(32-34)30-24(35-23(18)29-22(33-35)19-6-5-13-38-19)31-25(37)28-17-9-7-16(8-10-17)14-20(36)27-12-4-2-3-11-26/h5-10,13,15H,2-4,11-12,14,26H2,1H3,(H,27,36)(H2,28,30,31,32,37)/p+1
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US Patent
 2.66n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204863
PNG
(EA12/MRS5821 | US9227979, 12)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C28H31N9O5/c1-28(2,3)42-22(39)8-5-13-29-21(38)15-17-9-11-18(12-10-17)30-27(40)33-26-32-23-19(16-36(4)34-23)25-31-24(35-37(25)26)20-7-6-14-41-20/h6-7,9-12,14,16H,5,8,13,15H2,1-4H3,(H,29,38)(H2,30,32,33,34,40)
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US Patent
 2.75n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204864
PNG
(EA15/MRS5824 | US9227979, 13)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C29H33N9O5/c1-29(2,3)43-23(40)9-5-6-14-30-22(39)16-18-10-12-19(13-11-18)31-28(41)34-27-33-24-20(17-37(4)35-24)26-32-25(36-38(26)27)21-8-7-15-42-21/h7-8,10-13,15,17H,5-6,9,14,16H2,1-4H3,(H,30,39)(H2,31,33,34,35,41)
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US Patent
 3.46n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM204859
PNG
(US9227979, 7)
Show SMILES Nc1nc2cccc(Cl)c2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-1-4-8-10(7)12-17-11(9-5-2-6-20-9)18-19(12)13(15)16-8/h1-6H,(H2,15,16)
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US Patent
 3.5n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204879
PNG
(MRS5846/5762 5-hex-5-ynamide | US9227979, 37)
Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCC#C)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C17H15N7O2/c1-3-4-5-8-13(25)18-17-20-14-11(10-23(2)21-14)16-19-15(22-24(16)17)12-7-6-9-26-12/h1,6-7,9-10H,4-5,8H2,2H3,(H,18,20,21,25)
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US Patent
 4.11n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204865
PNG
(EA6/MRS5815 | US9227979, 14)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C30H35N9O5/c1-30(2,3)44-24(41)10-6-5-7-15-31-23(40)17-19-11-13-20(14-12-19)32-29(42)35-28-34-25-21(18-38(4)36-25)27-33-26(37-39(27)28)22-9-8-16-43-22/h8-9,11-14,16,18H,5-7,10,15,17H2,1-4H3,(H,31,40)(H2,32,34,35,36,42)
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 4.47n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204869
PNG
(EA16/MRS5825 | US9227979, 18)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C24H26N10O3/c1-33-14-17-20(31-33)29-23(34-22(17)28-21(32-34)18-5-4-12-37-18)30-24(36)27-16-8-6-15(7-9-16)13-19(35)26-11-3-2-10-25/h4-9,12,14H,2-3,10-11,13,25H2,1H3,(H,26,35)(H2,27,29,30,31,36)/p+1
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US Patent
 6n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204861
PNG
(MRS5449 | US9227979, 9)
Show SMILES Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCCCCCn3cc(CCCC(=O)Nc4nc5ccc(Cl)cc5c5nc(nn45)-c4ccco4)nn3)c3ccc(=[NH2+])c(c3oc2c1S([O-])(=O)=O)S([O-])(=O)=O |(12.16,7.64,;11.39,6.3,;9.85,6.3,;9.08,4.97,;9.85,3.64,;9.08,2.3,;7.54,2.3,;6.77,3.64,;5.23,3.64,;4.46,2.3,;5.23,.97,;6.77,.97,;7.54,-.36,;6.21,-1.13,;8.88,-1.13,;2.92,2.3,;2.15,.97,;2.15,3.64,;.61,3.64,;-.16,2.3,;.61,.97,;-.16,-.36,;-1.7,-.36,;-2.1,1.12,;-3.58,1.52,;-4.49,.28,;-5.95,.75,;-7.29,-.02,;-8.62,.75,;-9.95,-.02,;-11.29,.75,;-11.29,2.29,;-12.62,-.02,;-12.62,-1.56,;-13.96,-2.33,;-13.96,-3.87,;-15.29,-4.64,;-15.29,-6.18,;-13.96,-6.95,;-13.96,-8.49,;-12.62,-6.18,;-12.62,-4.64,;-11.29,-3.87,;-9.82,-4.34,;-8.92,-3.1,;-9.82,-1.85,;-11.29,-2.33,;-7.38,-3.1,;-6.47,-4.34,;-5.01,-3.87,;-5.01,-2.33,;-6.47,-1.85,;-5.95,2.29,;-4.49,2.77,;9.85,.97,;9.08,-.36,;9.85,-1.7,;11.39,-1.7,;12.16,-3.03,;12.16,-.36,;11.39,.97,;12.16,2.3,;11.39,3.64,;12.16,4.97,;13.7,4.97,;15.04,4.2,;14.47,6.3,;13.7,3.43,;13.7,-.36,;15.04,-1.13,;14.47,.97,;13.7,-1.9,)|
Show InChI InChI=1S/C46H40ClN11O12S2/c47-25-11-17-34-31(22-25)43-53-42(35-8-6-20-69-35)55-58(43)46(51-34)52-36(59)9-5-7-26-23-57(56-54-26)19-4-2-1-3-18-50-44(60)24-10-12-27(30(21-24)45(61)62)37-28-13-15-32(48)40(71(63,64)65)38(28)70-39-29(37)14-16-33(49)41(39)72(66,67)68/h6,8,10-17,20-23,48H,1-5,7,9,18-19,49H2,(H,50,60)(H,61,62)(H,51,52,59)(H,63,64,65)(H,66,67,68)/p-2
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US Patent
 6.40n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204880
PNG
(EA18(5-hept-6-ynamide)/MRS5838 | US9227979, 38)
Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCCC#C)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C18H17N7O2/c1-3-4-5-6-9-14(26)19-18-21-15-12(11-24(2)22-15)17-20-16(23-25(17)18)13-8-7-10-27-13/h1,7-8,10-11H,4-6,9H2,2H3,(H,19,21,22,26)
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US Patent
 7.26n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204874
PNG
(EA13/MRS5822 | US9227979, 17)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCC[NH3+])cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C23H24N10O3/c1-32-13-16-19(30-32)28-22(33-21(16)27-20(31-33)17-4-2-11-36-17)29-23(35)26-15-7-5-14(6-8-15)12-18(34)25-10-3-9-24/h2,4-8,11,13H,3,9-10,12,24H2,1H3,(H,25,34)(H2,26,28,29,30,35)/p+1
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US Patent
 8.06n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204872
PNG
(EA10/MRS5819 | US9227979, 21)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCOCCOOCCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C30H38N10O6/c1-39-20-23-26(37-39)35-29(40-28(23)34-27(38-40)24-7-5-15-44-24)36-30(42)33-22-10-8-21(9-11-22)19-25(41)32-13-6-14-43-17-18-46-45-16-4-2-3-12-31/h5,7-11,15,20H,2-4,6,12-14,16-19,31H2,1H3,(H,32,41)(H2,33,35,36,37,42)/p+1
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US Patent
 10.3n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204878
PNG
(EA19(5-pent-4-ynamide)/MRS5811 | US9227979, 36)
Show SMILES Cn1cc2c(n1)nc(NC(=O)CCC#C)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C16H13N7O2/c1-3-4-7-12(24)17-16-19-13-10(9-22(2)20-13)15-18-14(21-23(15)16)11-6-5-8-25-11/h1,5-6,8-9H,4,7H2,2H3,(H,17,19,20,24)
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US Patent
 11n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204881
PNG
(EA20(5-oct-7-ynamide)/MRS5840 | US9227979, 39)
Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCCCC#C)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H19N7O2/c1-3-4-5-6-7-10-15(27)20-19-22-16-13(12-25(2)23-16)18-21-17(24-26(18)19)14-9-8-11-28-14/h1,8-9,11-12H,4-7,10H2,2H3,(H,20,22,23,27)
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US Patent
 12.8n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204871
PNG
(EA4/MRS5813 | US9227979, 20)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCOOCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C26H30N10O5/c1-35-16-19-22(33-35)31-25(36-24(19)30-23(34-36)20-5-4-12-39-20)32-26(38)29-18-8-6-17(7-9-18)15-21(37)28-11-14-41-40-13-3-2-10-27/h4-9,12,16H,2-3,10-11,13-15,27H2,1H3,(H,28,37)(H2,29,31,32,33,38)/p+1
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US Patent
 19.2n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM60936
PNG
(US9227979, MRS5763)
Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCc1cn(CCCCCCNC(=O)c3ccc(c(c3)C([O-])=O)-c3c4ccc(N)c(c4oc4c(c(=[NH2+])ccc34)S([O-])(=O)=O)S([O-])(=O)=O)nn1)n1nc(nc21)-c1ccco1 |(-14.96,-7.91,;-14.19,-6.57,;-12.7,-6.18,;-12.62,-4.64,;-13.96,-3.87,;-15.03,-5.28,;-13.96,-2.33,;-12.62,-1.56,;-12.62,-.02,;-11.29,.75,;-11.29,2.29,;-9.95,-.02,;-8.62,.75,;-7.29,-.02,;-5.95,.75,;-4.49,.28,;-3.58,1.52,;-2.1,1.12,;-1.7,-.36,;-.16,-.36,;.61,.97,;-.16,2.3,;.61,3.64,;2.15,3.64,;2.92,2.3,;2.15,.97,;4.46,2.3,;5.23,3.64,;6.77,3.64,;7.54,2.3,;6.77,.97,;5.23,.97,;7.54,-.36,;6.21,-1.13,;8.88,-1.13,;9.08,2.3,;9.85,3.64,;9.08,4.97,;9.85,6.3,;11.39,6.3,;12.16,7.64,;12.16,4.97,;11.39,3.64,;12.16,2.3,;11.39,.97,;12.16,-.36,;11.39,-1.7,;12.16,-3.03,;9.85,-1.7,;9.08,-.36,;9.85,.97,;13.7,-.36,;15.04,-1.13,;14.47,.97,;13.7,-1.9,;13.7,4.97,;15.04,4.2,;14.47,6.3,;13.7,3.43,;-4.49,2.77,;-5.95,2.29,;-11.29,-2.33,;-9.82,-1.85,;-8.92,-3.1,;-9.82,-4.34,;-11.29,-3.87,;-7.38,-3.1,;-6.47,-4.34,;-5.01,-3.87,;-5.01,-2.33,;-6.47,-1.85,)|
Show InChI InChI=1S/C44H41N13O12S2/c1-55-22-29-39(52-55)50-44(57-41(29)49-40(53-57)32-9-7-19-68-32)48-33(58)10-6-8-24-21-56(54-51-24)18-5-3-2-4-17-47-42(59)23-11-12-25(28(20-23)43(60)61)34-26-13-15-30(45)37(70(62,63)64)35(26)69-36-27(34)14-16-31(46)38(36)71(65,66)67/h7,9,11-16,19-22,45H,2-6,8,10,17-18,46H2,1H3,(H,47,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,48,50,52,58)/p-2
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US Patent
 31.8n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204860
PNG
(US9227979, 8)
Show SMILES Clc1cccc2nc(NC(=O)CCCC#C)n3nc(nc3c12)-c1ccco1
Show InChI InChI=1S/C19H14ClN5O2/c1-2-3-4-10-15(26)22-19-21-13-8-5-7-12(20)16(13)18-23-17(24-25(18)19)14-9-6-11-27-14/h1,5-9,11H,3-4,10H2,(H,21,22,26)
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 33.5n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204859
PNG
(US9227979, 7)
Show SMILES Nc1nc2cccc(Cl)c2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8ClN5O/c14-7-3-1-4-8-10(7)12-17-11(9-5-2-6-20-9)18-19(12)13(15)16-8/h1-6H,(H2,15,16)
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 35n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204860
PNG
(US9227979, 8)
Show SMILES Clc1cccc2nc(NC(=O)CCCC#C)n3nc(nc3c12)-c1ccco1
Show InChI InChI=1S/C19H14ClN5O2/c1-2-3-4-10-15(26)22-19-21-13-8-5-7-12(20)16(13)18-23-17(24-25(18)19)14-9-6-11-27-14/h1,5-9,11H,3-4,10H2,(H,21,22,26)
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 51n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204868
PNG
(EA17/MRS5826 | US9227979, 23)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1.3,16.17,;3.5,14.88,;4.1,16.23,;5.24,15.44,;6.24,16.34,;7.13,15.43,;8.3,16.15,;9.39,15.06,;9.39,13.52,;10.48,16.15,;11.56,15.06,;12.9,15.83,;14.23,15.06,;14.23,13.52,;12.9,12.75,;11.56,13.52,;12.9,11.21,;14.44,11.21,;13.99,12.3,;15.57,12.75,;15.57,11.21,;14.23,10.44,;14.23,8.9,;15.57,8.13,;15.57,6.59,;16.9,8.9,;16.9,10.44,;18.23,11.21,;18.23,12.75,;19.57,13.52,;19.57,15.06,;20.66,16.15,;18.23,15.83,;16.9,15.06,;16.9,13.52,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)|
Show InChI InChI=1S/C45H37N11O8S/c1-55-23-33-39(53-55)51-43(56-41(33)50-40(54-56)34-5-4-18-63-34)52-44(62)48-25-8-6-24(7-9-25)19-37(59)46-16-2-3-17-47-45(65)49-26-10-13-29(32(20-26)42(60)61)38-30-14-11-27(57)21-35(30)64-36-22-28(58)12-15-31(36)38/h4-15,18,20-23,57H,2-3,16-17,19H2,1H3,(H,46,59)(H,60,61)(H2,47,49,65)(H2,48,51,52,53,62)/p-1
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 60.4n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204861
PNG
(MRS5449 | US9227979, 9)
Show SMILES Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCCCCCn3cc(CCCC(=O)Nc4nc5ccc(Cl)cc5c5nc(nn45)-c4ccco4)nn3)c3ccc(=[NH2+])c(c3oc2c1S([O-])(=O)=O)S([O-])(=O)=O |(12.16,7.64,;11.39,6.3,;9.85,6.3,;9.08,4.97,;9.85,3.64,;9.08,2.3,;7.54,2.3,;6.77,3.64,;5.23,3.64,;4.46,2.3,;5.23,.97,;6.77,.97,;7.54,-.36,;6.21,-1.13,;8.88,-1.13,;2.92,2.3,;2.15,.97,;2.15,3.64,;.61,3.64,;-.16,2.3,;.61,.97,;-.16,-.36,;-1.7,-.36,;-2.1,1.12,;-3.58,1.52,;-4.49,.28,;-5.95,.75,;-7.29,-.02,;-8.62,.75,;-9.95,-.02,;-11.29,.75,;-11.29,2.29,;-12.62,-.02,;-12.62,-1.56,;-13.96,-2.33,;-13.96,-3.87,;-15.29,-4.64,;-15.29,-6.18,;-13.96,-6.95,;-13.96,-8.49,;-12.62,-6.18,;-12.62,-4.64,;-11.29,-3.87,;-9.82,-4.34,;-8.92,-3.1,;-9.82,-1.85,;-11.29,-2.33,;-7.38,-3.1,;-6.47,-4.34,;-5.01,-3.87,;-5.01,-2.33,;-6.47,-1.85,;-5.95,2.29,;-4.49,2.77,;9.85,.97,;9.08,-.36,;9.85,-1.7,;11.39,-1.7,;12.16,-3.03,;12.16,-.36,;11.39,.97,;12.16,2.3,;11.39,3.64,;12.16,4.97,;13.7,4.97,;15.04,4.2,;14.47,6.3,;13.7,3.43,;13.7,-.36,;15.04,-1.13,;14.47,.97,;13.7,-1.9,)|
Show InChI InChI=1S/C46H40ClN11O12S2/c47-25-11-17-34-31(22-25)43-53-42(35-8-6-20-69-35)55-58(43)46(51-34)52-36(59)9-5-7-26-23-57(56-54-26)19-4-2-1-3-18-50-44(60)24-10-12-27(30(21-24)45(61)62)37-28-13-15-32(48)40(71(63,64)65)38(28)70-39-29(37)14-16-33(49)41(39)72(66,67)68/h6,8,10-17,20-23,48H,1-5,7,9,18-19,49H2,(H,50,60)(H,61,62)(H,51,52,59)(H,63,64,65)(H,66,67,68)/p-2
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 73n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204868
PNG
(EA17/MRS5826 | US9227979, 23)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1.3,16.17,;3.5,14.88,;4.1,16.23,;5.24,15.44,;6.24,16.34,;7.13,15.43,;8.3,16.15,;9.39,15.06,;9.39,13.52,;10.48,16.15,;11.56,15.06,;12.9,15.83,;14.23,15.06,;14.23,13.52,;12.9,12.75,;11.56,13.52,;12.9,11.21,;14.44,11.21,;13.99,12.3,;15.57,12.75,;15.57,11.21,;14.23,10.44,;14.23,8.9,;15.57,8.13,;15.57,6.59,;16.9,8.9,;16.9,10.44,;18.23,11.21,;18.23,12.75,;19.57,13.52,;19.57,15.06,;20.66,16.15,;18.23,15.83,;16.9,15.06,;16.9,13.52,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)|
Show InChI InChI=1S/C45H37N11O8S/c1-55-23-33-39(53-55)51-43(56-41(33)50-40(54-56)34-5-4-18-63-34)52-44(62)48-25-8-6-24(7-9-25)19-37(59)46-16-2-3-17-47-45(65)49-26-10-13-29(32(20-26)42(60)61)38-30-14-11-27(57)21-35(30)64-36-22-28(58)12-15-31(36)38/h4-15,18,20-23,57H,2-3,16-17,19H2,1H3,(H,46,59)(H,60,61)(H2,47,49,65)(H2,48,51,52,53,62)/p-1
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 73.6n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204866
PNG
(EA3/MRS5812 | US9227979, 15)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCOOCCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C31H37N9O7/c1-31(2,3)47-25(42)9-5-6-16-45-46-17-14-32-24(41)18-20-10-12-21(13-11-20)33-30(43)36-29-35-26-22(19-39(4)37-26)28-34-27(38-40(28)29)23-8-7-15-44-23/h7-8,10-13,15,19H,5-6,9,14,16-18H2,1-4H3,(H,32,41)(H2,33,35,36,37,43)
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 74.8n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204867
PNG
(EA9/MRS5818 | US9227979, 16)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCOCCOOCCCCCNC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C35H46N10O8/c1-35(2,3)53-34(48)37-15-6-5-7-19-51-52-21-20-49-17-9-16-36-28(46)22-24-11-13-25(14-12-24)38-33(47)41-32-40-29-26(23-44(4)42-29)31-39-30(43-45(31)32)27-10-8-18-50-27/h8,10-14,18,23H,5-7,9,15-17,19-22H2,1-4H3,(H,36,46)(H,37,48)(H2,38,40,41,42,47)
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 82.4n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM204861
PNG
(MRS5449 | US9227979, 9)
Show SMILES Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(=O)NCCCCCCn3cc(CCCC(=O)Nc4nc5ccc(Cl)cc5c5nc(nn45)-c4ccco4)nn3)c3ccc(=[NH2+])c(c3oc2c1S([O-])(=O)=O)S([O-])(=O)=O |(12.16,7.64,;11.39,6.3,;9.85,6.3,;9.08,4.97,;9.85,3.64,;9.08,2.3,;7.54,2.3,;6.77,3.64,;5.23,3.64,;4.46,2.3,;5.23,.97,;6.77,.97,;7.54,-.36,;6.21,-1.13,;8.88,-1.13,;2.92,2.3,;2.15,.97,;2.15,3.64,;.61,3.64,;-.16,2.3,;.61,.97,;-.16,-.36,;-1.7,-.36,;-2.1,1.12,;-3.58,1.52,;-4.49,.28,;-5.95,.75,;-7.29,-.02,;-8.62,.75,;-9.95,-.02,;-11.29,.75,;-11.29,2.29,;-12.62,-.02,;-12.62,-1.56,;-13.96,-2.33,;-13.96,-3.87,;-15.29,-4.64,;-15.29,-6.18,;-13.96,-6.95,;-13.96,-8.49,;-12.62,-6.18,;-12.62,-4.64,;-11.29,-3.87,;-9.82,-4.34,;-8.92,-3.1,;-9.82,-1.85,;-11.29,-2.33,;-7.38,-3.1,;-6.47,-4.34,;-5.01,-3.87,;-5.01,-2.33,;-6.47,-1.85,;-5.95,2.29,;-4.49,2.77,;9.85,.97,;9.08,-.36,;9.85,-1.7,;11.39,-1.7,;12.16,-3.03,;12.16,-.36,;11.39,.97,;12.16,2.3,;11.39,3.64,;12.16,4.97,;13.7,4.97,;15.04,4.2,;14.47,6.3,;13.7,3.43,;13.7,-.36,;15.04,-1.13,;14.47,.97,;13.7,-1.9,)|
Show InChI InChI=1S/C46H40ClN11O12S2/c47-25-11-17-34-31(22-25)43-53-42(35-8-6-20-69-35)55-58(43)46(51-34)52-36(59)9-5-7-26-23-57(56-54-26)19-4-2-1-3-18-50-44(60)24-10-12-27(30(21-24)45(61)62)37-28-13-15-32(48)40(71(63,64)65)38(28)70-39-29(37)14-16-33(49)41(39)72(66,67)68/h6,8,10-17,20-23,48H,1-5,7,9,18-19,49H2,(H,50,60)(H,61,62)(H,51,52,59)(H,63,64,65)(H,66,67,68)/p-2
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 87n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM60936
PNG
(US9227979, MRS5763)
Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCc1cn(CCCCCCNC(=O)c3ccc(c(c3)C([O-])=O)-c3c4ccc(N)c(c4oc4c(c(=[NH2+])ccc34)S([O-])(=O)=O)S([O-])(=O)=O)nn1)n1nc(nc21)-c1ccco1 |(-14.96,-7.91,;-14.19,-6.57,;-12.7,-6.18,;-12.62,-4.64,;-13.96,-3.87,;-15.03,-5.28,;-13.96,-2.33,;-12.62,-1.56,;-12.62,-.02,;-11.29,.75,;-11.29,2.29,;-9.95,-.02,;-8.62,.75,;-7.29,-.02,;-5.95,.75,;-4.49,.28,;-3.58,1.52,;-2.1,1.12,;-1.7,-.36,;-.16,-.36,;.61,.97,;-.16,2.3,;.61,3.64,;2.15,3.64,;2.92,2.3,;2.15,.97,;4.46,2.3,;5.23,3.64,;6.77,3.64,;7.54,2.3,;6.77,.97,;5.23,.97,;7.54,-.36,;6.21,-1.13,;8.88,-1.13,;9.08,2.3,;9.85,3.64,;9.08,4.97,;9.85,6.3,;11.39,6.3,;12.16,7.64,;12.16,4.97,;11.39,3.64,;12.16,2.3,;11.39,.97,;12.16,-.36,;11.39,-1.7,;12.16,-3.03,;9.85,-1.7,;9.08,-.36,;9.85,.97,;13.7,-.36,;15.04,-1.13,;14.47,.97,;13.7,-1.9,;13.7,4.97,;15.04,4.2,;14.47,6.3,;13.7,3.43,;-4.49,2.77,;-5.95,2.29,;-11.29,-2.33,;-9.82,-1.85,;-8.92,-3.1,;-9.82,-4.34,;-11.29,-3.87,;-7.38,-3.1,;-6.47,-4.34,;-5.01,-3.87,;-5.01,-2.33,;-6.47,-1.85,)|
Show InChI InChI=1S/C44H41N13O12S2/c1-55-22-29-39(52-55)50-44(57-41(29)49-40(53-57)32-9-7-19-68-32)48-33(58)10-6-8-24-21-56(54-51-24)18-5-3-2-4-17-47-42(59)23-11-12-25(28(20-23)43(60)61)34-26-13-15-30(45)37(70(62,63)64)35(26)69-36-27(34)14-16-31(46)38(36)71(65,66)67/h7,9,11-16,19-22,45H,2-6,8,10,17-18,46H2,1H3,(H,47,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,48,50,52,58)/p-2
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 90n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204877
PNG
(EA11/MRS5820 | US9227979, 26)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCOCCOOCCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1,16.09,;3.21,15.83,;4.42,14.72,;5.68,15.41,;6.86,14.5,;8.57,15.56,;10.55,14.77,;12.03,15.83,;14.15,14.81,;15.2,15.65,;16.54,14.88,;17.87,15.65,;19.1,14.85,;20.78,15.65,;22.11,14.88,;23.57,15.8,;24.66,14.71,;24.66,13.17,;25.75,15.8,;26.84,14.71,;28.17,15.48,;29.5,14.71,;29.5,13.17,;28.17,12.4,;26.84,13.17,;28.17,10.86,;29.71,10.86,;29.26,11.94,;30.84,12.4,;30.84,10.86,;29.5,10.09,;29.5,8.55,;30.84,7.78,;30.84,6.24,;32.17,8.55,;32.17,10.09,;33.5,10.86,;33.5,12.4,;34.84,13.17,;34.84,14.71,;35.93,15.8,;33.5,15.48,;32.17,14.71,;32.17,13.17,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)|
Show InChI InChI=1S/C51H49N11O11S/c1-61-29-39-45(59-61)57-49(62-47(39)56-46(60-62)40-7-5-21-70-40)58-50(68)54-31-10-8-30(9-11-31)25-43(65)52-19-6-20-69-23-24-72-71-22-4-2-3-18-53-51(74)55-32-12-15-35(38(26-32)48(66)67)44-36-16-13-33(63)27-41(36)73-42-28-34(64)14-17-37(42)44/h5,7-17,21,26-29,63H,2-4,6,18-20,22-25H2,1H3,(H,52,65)(H,66,67)(H2,53,55,74)(H2,54,57,58,59,68)/p-1
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 91.5n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204876
PNG
(EA5/MRS5814 | US9227979, 25)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCOOCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1,16.09,;3.21,15.83,;4.54,14.84,;5.87,15.83,;7.4,14.96,;8.46,15.79,;9.79,15.02,;11.12,15.79,;12.36,15,;13.74,16.01,;15.58,14.84,;16.66,13.75,;16.66,12.21,;17.75,14.84,;18.84,13.75,;20.18,14.52,;21.51,13.75,;21.51,12.21,;20.18,11.44,;18.84,12.21,;20.18,9.9,;21.72,9.9,;21.27,10.99,;22.84,11.44,;22.84,9.9,;21.51,9.13,;21.51,7.59,;22.84,6.82,;22.84,5.28,;24.18,7.59,;24.18,9.13,;25.51,9.9,;25.51,11.44,;26.84,12.21,;26.84,13.75,;27.93,14.84,;25.51,14.52,;24.18,13.75,;24.18,12.21,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)|
Show InChI InChI=1S/C47H41N11O10S/c1-57-25-35-41(55-57)53-45(58-43(35)52-42(56-58)36-5-4-18-65-36)54-46(64)50-27-8-6-26(7-9-27)21-39(61)48-17-20-67-66-19-3-2-16-49-47(69)51-28-10-13-31(34(22-28)44(62)63)40-32-14-11-29(59)23-37(32)68-38-24-30(60)12-15-33(38)40/h4-15,18,22-25,59H,2-3,16-17,19-21H2,1H3,(H,48,61)(H,62,63)(H2,49,51,69)(H2,50,53,54,55,64)/p-1
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 95.7n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204875
PNG
(EA8/MRS5817 | US9227979, 24)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;.54,15.04,;1.87,15.06,;2.69,13.75,;2.84,16.56,;4.39,16.16,;4.94,17.64,;6.91,16.97,;8.07,18.25,;9.48,17.48,;10.86,18.35,;11.95,17.26,;11.95,15.72,;13.04,18.35,;14.13,17.26,;15.46,18.03,;16.8,17.26,;16.8,15.72,;15.46,14.95,;14.13,15.72,;15.46,13.41,;17,13.41,;16.55,14.5,;18.13,14.95,;18.13,13.41,;16.8,12.64,;16.8,11.1,;18.13,10.33,;18.13,8.79,;19.47,11.1,;19.47,12.64,;20.8,13.41,;20.8,14.95,;22.13,15.72,;22.13,17.26,;23.22,18.35,;20.8,18.03,;19.47,17.26,;19.47,15.72,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)|
Show InChI InChI=1S/C46H39N11O8S/c1-56-24-34-40(54-56)52-44(57-42(34)51-41(55-57)35-6-5-19-64-35)53-45(63)49-26-9-7-25(8-10-26)20-38(60)47-17-3-2-4-18-48-46(66)50-27-11-14-30(33(21-27)43(61)62)39-31-15-12-28(58)22-36(31)65-37-23-29(59)13-16-32(37)39/h5-16,19,21-24,58H,2-4,17-18,20H2,1H3,(H,47,60)(H,61,62)(H2,48,50,66)(H2,49,52,53,54,63)/p-1
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 96.7n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204873
PNG
(EA14/MRS5823 | US9227979, 22)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1,16.09,;3.21,15.83,;4.54,15.06,;5.87,15.83,;7.21,15.06,;8.3,16.15,;9.39,15.06,;9.39,13.52,;10.48,16.15,;11.56,15.06,;12.9,15.83,;14.23,15.06,;14.23,13.52,;12.9,12.75,;11.56,13.52,;12.9,11.21,;14.44,11.21,;13.99,12.3,;15.57,12.75,;15.57,11.21,;14.23,10.44,;14.23,8.9,;15.57,8.13,;15.57,6.59,;16.9,8.9,;16.9,10.44,;18.23,11.21,;18.23,12.75,;19.57,13.52,;19.57,15.06,;20.66,16.15,;18.23,15.83,;16.9,15.06,;16.9,13.52,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)|
Show InChI InChI=1S/C44H35N11O8S/c1-54-22-32-38(52-54)50-42(55-40(32)49-39(53-55)33-4-2-17-62-33)51-43(61)47-24-7-5-23(6-8-24)18-36(58)45-15-3-16-46-44(64)48-25-9-12-28(31(19-25)41(59)60)37-29-13-10-26(56)20-34(29)63-35-21-27(57)11-14-30(35)37/h2,4-14,17,19-22,56H,3,15-16,18H2,1H3,(H,45,58)(H,59,60)(H2,46,48,64)(H2,47,50,51,52,61)/p-1
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 104n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204875
PNG
(EA8/MRS5817 | US9227979, 24)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;.54,15.04,;1.87,15.06,;2.69,13.75,;2.84,16.56,;4.39,16.16,;4.94,17.64,;6.91,16.97,;8.07,18.25,;9.48,17.48,;10.86,18.35,;11.95,17.26,;11.95,15.72,;13.04,18.35,;14.13,17.26,;15.46,18.03,;16.8,17.26,;16.8,15.72,;15.46,14.95,;14.13,15.72,;15.46,13.41,;17,13.41,;16.55,14.5,;18.13,14.95,;18.13,13.41,;16.8,12.64,;16.8,11.1,;18.13,10.33,;18.13,8.79,;19.47,11.1,;19.47,12.64,;20.8,13.41,;20.8,14.95,;22.13,15.72,;22.13,17.26,;23.22,18.35,;20.8,18.03,;19.47,17.26,;19.47,15.72,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)|
Show InChI InChI=1S/C46H39N11O8S/c1-56-24-34-40(54-56)52-44(57-42(34)51-41(55-57)35-6-5-19-64-35)53-45(63)49-26-9-7-25(8-10-26)20-38(60)47-17-3-2-4-18-48-46(66)50-27-11-14-30(33(21-27)43(61)62)39-31-15-12-28(58)22-36(31)65-37-23-29(59)13-16-32(37)39/h5-16,19,21-24,58H,2-4,17-18,20H2,1H3,(H,47,60)(H,61,62)(H2,48,50,66)(H2,49,52,53,54,63)/p-1
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 106n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204873
PNG
(EA14/MRS5823 | US9227979, 22)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1,16.09,;3.21,15.83,;4.54,15.06,;5.87,15.83,;7.21,15.06,;8.3,16.15,;9.39,15.06,;9.39,13.52,;10.48,16.15,;11.56,15.06,;12.9,15.83,;14.23,15.06,;14.23,13.52,;12.9,12.75,;11.56,13.52,;12.9,11.21,;14.44,11.21,;13.99,12.3,;15.57,12.75,;15.57,11.21,;14.23,10.44,;14.23,8.9,;15.57,8.13,;15.57,6.59,;16.9,8.9,;16.9,10.44,;18.23,11.21,;18.23,12.75,;19.57,13.52,;19.57,15.06,;20.66,16.15,;18.23,15.83,;16.9,15.06,;16.9,13.52,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)|
Show InChI InChI=1S/C44H35N11O8S/c1-54-22-32-38(52-54)50-42(55-40(32)49-39(53-55)33-4-2-17-62-33)51-43(61)47-24-7-5-23(6-8-24)18-36(58)45-15-3-16-46-44(64)48-25-9-12-28(31(19-25)41(59)60)37-29-13-10-26(56)20-34(29)63-35-21-27(57)11-14-30(35)37/h2,4-14,17,19-22,56H,3,15-16,18H2,1H3,(H,45,58)(H,59,60)(H2,46,48,64)(H2,47,50,51,52,61)/p-1
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 110n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204862
PNG
(EA2/MRS5811 | US9227979, 11)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(O)=O)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C20H16N8O4/c1-27-10-13-16(25-27)23-19(28-18(13)22-17(26-28)14-3-2-8-32-14)24-20(31)21-12-6-4-11(5-7-12)9-15(29)30/h2-8,10H,9H2,1H3,(H,29,30)(H2,21,23,24,25,31)
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 128n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204878
PNG
(EA19(5-pent-4-ynamide)/MRS5811 | US9227979, 36)
Show SMILES Cn1cc2c(n1)nc(NC(=O)CCC#C)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C16H13N7O2/c1-3-4-7-12(24)17-16-19-13-10(9-22(2)20-13)15-18-14(21-23(15)16)11-6-5-8-25-11/h1,5-6,8-9H,4,7H2,2H3,(H,17,19,20,24)
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 133n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204876
PNG
(EA5/MRS5814 | US9227979, 25)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCOOCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1,16.09,;3.21,15.83,;4.54,14.84,;5.87,15.83,;7.4,14.96,;8.46,15.79,;9.79,15.02,;11.12,15.79,;12.36,15,;13.74,16.01,;15.58,14.84,;16.66,13.75,;16.66,12.21,;17.75,14.84,;18.84,13.75,;20.18,14.52,;21.51,13.75,;21.51,12.21,;20.18,11.44,;18.84,12.21,;20.18,9.9,;21.72,9.9,;21.27,10.99,;22.84,11.44,;22.84,9.9,;21.51,9.13,;21.51,7.59,;22.84,6.82,;22.84,5.28,;24.18,7.59,;24.18,9.13,;25.51,9.9,;25.51,11.44,;26.84,12.21,;26.84,13.75,;27.93,14.84,;25.51,14.52,;24.18,13.75,;24.18,12.21,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)|
Show InChI InChI=1S/C47H41N11O10S/c1-57-25-35-41(55-57)53-45(58-43(35)52-42(56-58)36-5-4-18-65-36)54-46(64)50-27-8-6-26(7-9-27)21-39(61)48-17-20-67-66-19-3-2-16-49-47(69)51-28-10-13-31(34(22-28)44(62)63)40-32-14-11-29(59)23-37(32)68-38-24-30(60)12-15-33(38)40/h4-15,18,22-25,59H,2-3,16-17,19-21H2,1H3,(H,48,61)(H,62,63)(H2,49,51,69)(H2,50,53,54,55,64)/p-1
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 137n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204863
PNG
(EA12/MRS5821 | US9227979, 12)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C28H31N9O5/c1-28(2,3)42-22(39)8-5-13-29-21(38)15-17-9-11-18(12-10-17)30-27(40)33-26-32-23-19(16-36(4)34-23)25-31-24(35-37(25)26)20-7-6-14-41-20/h6-7,9-12,14,16H,5,8,13,15H2,1-4H3,(H,29,38)(H2,30,32,33,34,40)
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 150n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204880
PNG
(EA18(5-hept-6-ynamide)/MRS5838 | US9227979, 38)
Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCCC#C)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C18H17N7O2/c1-3-4-5-6-9-14(26)19-18-21-15-12(11-24(2)22-15)17-20-16(23-25(17)18)13-8-7-10-27-13/h1,7-8,10-11H,4-6,9H2,2H3,(H,19,21,22,26)
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 151n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM204860
PNG
(US9227979, 8)
Show SMILES Clc1cccc2nc(NC(=O)CCCC#C)n3nc(nc3c12)-c1ccco1
Show InChI InChI=1S/C19H14ClN5O2/c1-2-3-4-10-15(26)22-19-21-13-8-5-7-12(20)16(13)18-23-17(24-25(18)19)14-9-6-11-27-14/h1,5-9,11H,3-4,10H2,(H,21,22,26)
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 170n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204869
PNG
(EA16/MRS5825 | US9227979, 18)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C24H26N10O3/c1-33-14-17-20(31-33)29-23(34-22(17)28-21(32-34)18-5-4-12-37-18)30-24(36)27-16-8-6-15(7-9-16)13-19(35)26-11-3-2-10-25/h4-9,12,14H,2-3,10-11,13,25H2,1H3,(H,26,35)(H2,27,29,30,31,36)/p+1
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 172n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204874
PNG
(EA13/MRS5822 | US9227979, 17)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCC[NH3+])cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C23H24N10O3/c1-32-13-16-19(30-32)28-22(33-21(16)27-20(31-33)17-4-2-11-36-17)29-23(35)26-15-7-5-14(6-8-15)12-18(34)25-10-3-9-24/h2,4-8,11,13H,3,9-10,12,24H2,1H3,(H,25,34)(H2,26,28,29,30,35)/p+1
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 175n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204879
PNG
(MRS5846/5762 5-hex-5-ynamide | US9227979, 37)
Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCC#C)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C17H15N7O2/c1-3-4-5-8-13(25)18-17-20-14-11(10-23(2)21-14)16-19-15(22-24(16)17)12-7-6-9-26-12/h1,6-7,9-10H,4-5,8H2,2H3,(H,18,20,21,25)
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 199n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204870
PNG
(EA7/MRS5816 | US9227979, 19)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C25H28N10O3/c1-34-15-18-21(32-34)30-24(35-23(18)29-22(33-35)19-6-5-13-38-19)31-25(37)28-17-9-7-16(8-10-17)14-20(36)27-12-4-2-3-11-26/h5-10,13,15H,2-4,11-12,14,26H2,1H3,(H,27,36)(H2,28,30,31,32,37)/p+1
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 203n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204877
PNG
(EA11/MRS5820 | US9227979, 26)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCOCCOOCCCCCNC(=S)Nc3ccc(c(c3)C([O-])=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc1)n1nc(nc21)-c1ccco1 |(-13.81,8.24,;-12.32,8.64,;-11.12,7.67,;-9.83,8.51,;-10.23,10,;-11.77,10.08,;-9.14,11.09,;-7.65,10.69,;-6.56,11.78,;-4.83,11.02,;-4.83,9.48,;-3.82,12.08,;-2.28,12.08,;-2.28,13.62,;-.95,14.39,;.39,13.62,;1.49,13.8,;1.87,15.06,;1,16.09,;3.21,15.83,;4.42,14.72,;5.68,15.41,;6.86,14.5,;8.57,15.56,;10.55,14.77,;12.03,15.83,;14.15,14.81,;15.2,15.65,;16.54,14.88,;17.87,15.65,;19.1,14.85,;20.78,15.65,;22.11,14.88,;23.57,15.8,;24.66,14.71,;24.66,13.17,;25.75,15.8,;26.84,14.71,;28.17,15.48,;29.5,14.71,;29.5,13.17,;28.17,12.4,;26.84,13.17,;28.17,10.86,;29.71,10.86,;29.26,11.94,;30.84,12.4,;30.84,10.86,;29.5,10.09,;29.5,8.55,;30.84,7.78,;30.84,6.24,;32.17,8.55,;32.17,10.09,;33.5,10.86,;33.5,12.4,;34.84,13.17,;34.84,14.71,;35.93,15.8,;33.5,15.48,;32.17,14.71,;32.17,13.17,;.39,12.08,;-.95,11.31,;-7.25,9.2,;-5.88,8.5,;-6.12,6.98,;-7.64,6.74,;-8.34,8.11,;-5.03,5.89,;-5.27,4.37,;-3.9,3.67,;-2.81,4.76,;-3.51,6.13,)|
Show InChI InChI=1S/C51H49N11O11S/c1-61-29-39-45(59-61)57-49(62-47(39)56-46(60-62)40-7-5-21-70-40)58-50(68)54-31-10-8-30(9-11-31)25-43(65)52-19-6-20-69-23-24-72-71-22-4-2-3-18-53-51(74)55-32-12-15-35(38(26-32)48(66)67)44-36-16-13-33(63)27-41(36)73-42-28-34(64)14-17-37(42)44/h5,7-17,21,26-29,63H,2-4,6,18-20,22-25H2,1H3,(H,52,65)(H,66,67)(H2,53,55,74)(H2,54,57,58,59,68)/p-1
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 207n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204871
PNG
(EA4/MRS5813 | US9227979, 20)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCOOCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C26H30N10O5/c1-35-16-19-22(33-35)31-25(36-24(19)30-23(34-36)20-5-4-12-39-20)32-26(38)29-18-8-6-17(7-9-18)15-21(37)28-11-14-41-40-13-3-2-10-27/h4-9,12,16H,2-3,10-11,13-15,27H2,1H3,(H,28,37)(H2,29,31,32,33,38)/p+1
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 267n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204864
PNG
(EA15/MRS5824 | US9227979, 13)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C29H33N9O5/c1-29(2,3)43-23(40)9-5-6-14-30-22(39)16-18-10-12-19(13-11-18)31-28(41)34-27-33-24-20(17-37(4)35-24)26-32-25(36-38(26)27)21-8-7-15-42-21/h7-8,10-13,15,17H,5-6,9,14,16H2,1-4H3,(H,30,39)(H2,31,33,34,35,41)
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 304n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204867
PNG
(EA9/MRS5818 | US9227979, 16)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCOCCOOCCCCCNC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C35H46N10O8/c1-35(2,3)53-34(48)37-15-6-5-7-19-51-52-21-20-49-17-9-16-36-28(46)22-24-11-13-25(14-12-24)38-33(47)41-32-40-29-26(23-44(4)42-29)31-39-30(43-45(31)32)27-10-8-18-50-27/h8,10-14,18,23H,5-7,9,15-17,19-22H2,1-4H3,(H,36,46)(H,37,48)(H2,38,40,41,42,47)
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 327n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204872
PNG
(EA10/MRS5819 | US9227979, 21)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCOCCOOCCCCC[NH3+])cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C30H38N10O6/c1-39-20-23-26(37-39)35-29(40-28(23)34-27(38-40)24-7-5-15-44-24)36-30(42)33-22-10-8-21(9-11-22)19-25(41)32-13-6-14-43-17-18-46-45-16-4-2-3-12-31/h5,7-11,15,20H,2-4,6,12-14,16-19,31H2,1H3,(H,32,41)(H2,33,35,36,37,42)/p+1
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 328n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204865
PNG
(EA6/MRS5815 | US9227979, 14)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C30H35N9O5/c1-30(2,3)44-24(41)10-6-5-7-15-31-23(40)17-19-11-13-20(14-12-19)32-29(42)35-28-34-25-21(18-38(4)36-25)27-33-26(37-39(27)28)22-9-8-16-43-22/h8-9,11-14,16,18H,5-7,10,15,17H2,1-4H3,(H,31,40)(H2,32,34,35,36,42)
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 376n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204866
PNG
(EA3/MRS5812 | US9227979, 15)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(=O)NCCOOCCCCC(=O)OC(C)(C)C)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C31H37N9O7/c1-31(2,3)47-25(42)9-5-6-16-45-46-17-14-32-24(41)18-20-10-12-21(13-11-20)33-30(43)36-29-35-26-22(19-39(4)37-26)28-34-27(38-40(28)29)23-8-7-15-44-23/h7-8,10-13,15,19H,5-6,9,14,16-18H2,1-4H3,(H,32,41)(H2,33,35,36,37,43)
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 456n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204855
PNG
(US9227979, 3)
Show SMILES Cn1cc2c(n1)nc(NCCCCNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(O)cc3oc3cc(=O)ccc13)n1nc(nc21)-c1ccco1 |(-13.71,11.93,;-12.17,11.93,;-11.27,10.68,;-9.8,11.16,;-9.8,12.7,;-11.27,13.17,;-8.47,13.47,;-7.13,12.7,;-5.67,13.94,;-4.49,12.57,;-2.83,13.27,;-1.87,12.04,;-.48,12.72,;.61,11.63,;2.15,11.63,;2.55,13.12,;2.92,10.3,;4.46,10.3,;5.23,11.63,;6.77,11.63,;7.54,10.3,;6.77,8.97,;5.23,8.97,;7.54,7.63,;6.77,6.3,;8.88,6.86,;9.08,10.3,;9.85,11.63,;9.08,12.97,;9.85,14.3,;11.39,14.3,;12.16,15.63,;12.16,12.97,;11.39,11.63,;12.16,10.3,;11.39,8.97,;12.16,7.63,;11.39,6.3,;12.16,4.96,;9.85,6.3,;9.08,7.63,;9.85,8.97,;-7.13,11.16,;-5.99,10.12,;-6.62,8.72,;-8.15,8.88,;-8.47,10.39,;-5.85,7.38,;-6.47,5.98,;-5.33,4.95,;-3.99,5.72,;-4.31,7.22,)|
Show InChI InChI=1S/C36H29N9O6S/c1-44-18-26-31(42-44)41-35(45-33(26)40-32(43-45)27-5-4-14-50-27)37-12-2-3-13-38-36(52)39-19-6-9-22(25(15-19)34(48)49)30-23-10-7-20(46)16-28(23)51-29-17-21(47)8-11-24(29)30/h4-11,14-18,46H,2-3,12-13H2,1H3,(H,48,49)(H,37,41,42)(H2,38,39,52)/p-1
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 460n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204881
PNG
(EA20(5-oct-7-ynamide)/MRS5840 | US9227979, 39)
Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCCCC#C)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C19H19N7O2/c1-3-4-5-6-7-10-15(27)20-19-22-16-13(12-25(2)23-16)18-21-17(24-26(18)19)14-9-8-11-28-14/h1,8-9,11-12H,4-7,10H2,2H3,(H,20,22,23,27)
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 482n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204855
PNG
(US9227979, 3)
Show SMILES Cn1cc2c(n1)nc(NCCCCNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(O)cc3oc3cc(=O)ccc13)n1nc(nc21)-c1ccco1 |(-13.71,11.93,;-12.17,11.93,;-11.27,10.68,;-9.8,11.16,;-9.8,12.7,;-11.27,13.17,;-8.47,13.47,;-7.13,12.7,;-5.67,13.94,;-4.49,12.57,;-2.83,13.27,;-1.87,12.04,;-.48,12.72,;.61,11.63,;2.15,11.63,;2.55,13.12,;2.92,10.3,;4.46,10.3,;5.23,11.63,;6.77,11.63,;7.54,10.3,;6.77,8.97,;5.23,8.97,;7.54,7.63,;6.77,6.3,;8.88,6.86,;9.08,10.3,;9.85,11.63,;9.08,12.97,;9.85,14.3,;11.39,14.3,;12.16,15.63,;12.16,12.97,;11.39,11.63,;12.16,10.3,;11.39,8.97,;12.16,7.63,;11.39,6.3,;12.16,4.96,;9.85,6.3,;9.08,7.63,;9.85,8.97,;-7.13,11.16,;-5.99,10.12,;-6.62,8.72,;-8.15,8.88,;-8.47,10.39,;-5.85,7.38,;-6.47,5.98,;-5.33,4.95,;-3.99,5.72,;-4.31,7.22,)|
Show InChI InChI=1S/C36H29N9O6S/c1-44-18-26-31(42-44)41-35(45-33(26)40-32(43-45)27-5-4-14-50-27)37-12-2-3-13-38-36(52)39-19-6-9-22(25(15-19)34(48)49)30-23-10-7-20(46)16-28(23)51-29-17-21(47)8-11-24(29)30/h4-11,14-18,46H,2-3,12-13H2,1H3,(H,48,49)(H,37,41,42)(H2,38,39,52)/p-1
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 720n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204853
PNG
(US9227979, 1)
Show SMILES Cn1cc2c(n1)nc(NNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(O)cc3oc3cc(=O)ccc13)n1nc(nc21)-c1ccco1 |(-8.77,7.25,;-7.29,7.65,;-6.09,6.68,;-4.8,7.52,;-5.2,9.01,;-6.73,9.09,;-4.11,10.1,;-2.62,9.7,;-1.53,10.79,;-.04,10.8,;1.54,11.35,;1.8,13.1,;2.92,10.3,;4.46,10.3,;5.23,11.63,;6.77,11.63,;7.54,10.3,;6.77,8.97,;5.23,8.97,;7.54,7.63,;6.77,6.3,;8.88,6.86,;9.08,10.3,;9.85,11.63,;9.08,12.97,;9.85,14.3,;11.39,14.3,;12.16,15.63,;12.16,12.97,;11.39,11.63,;12.16,10.3,;11.39,8.97,;12.16,7.63,;11.39,6.3,;12.16,4.96,;9.85,6.3,;9.08,7.63,;9.85,8.97,;-2.22,8.21,;-.85,7.51,;-1.09,5.99,;-2.61,5.75,;-3.31,7.12,;-0,4.9,;-.24,3.38,;1.13,2.68,;2.22,3.77,;1.52,5.14,)|
Show InChI InChI=1S/C32H21N9O6S/c1-40-14-22-27(38-40)35-31(41-29(22)34-28(39-41)23-3-2-10-46-23)36-37-32(48)33-15-4-7-18(21(11-15)30(44)45)26-19-8-5-16(42)12-24(19)47-25-13-17(43)6-9-20(25)26/h2-14,42H,1H3,(H,44,45)(H2,33,37,48)(H,35,36,38)/p-1
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 780n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM204880
PNG
(EA18(5-hept-6-ynamide)/MRS5838 | US9227979, 38)
Show SMILES Cn1cc2c(n1)nc(NC(=O)CCCCC#C)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C18H17N7O2/c1-3-4-5-6-9-14(26)19-18-21-15-12(11-24(2)22-15)17-20-16(23-25(17)18)13-8-7-10-27-13/h1,7-8,10-11H,4-6,9H2,2H3,(H,19,21,22,26)
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 891n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204853
PNG
(US9227979, 1)
Show SMILES Cn1cc2c(n1)nc(NNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(O)cc3oc3cc(=O)ccc13)n1nc(nc21)-c1ccco1 |(-8.77,7.25,;-7.29,7.65,;-6.09,6.68,;-4.8,7.52,;-5.2,9.01,;-6.73,9.09,;-4.11,10.1,;-2.62,9.7,;-1.53,10.79,;-.04,10.8,;1.54,11.35,;1.8,13.1,;2.92,10.3,;4.46,10.3,;5.23,11.63,;6.77,11.63,;7.54,10.3,;6.77,8.97,;5.23,8.97,;7.54,7.63,;6.77,6.3,;8.88,6.86,;9.08,10.3,;9.85,11.63,;9.08,12.97,;9.85,14.3,;11.39,14.3,;12.16,15.63,;12.16,12.97,;11.39,11.63,;12.16,10.3,;11.39,8.97,;12.16,7.63,;11.39,6.3,;12.16,4.96,;9.85,6.3,;9.08,7.63,;9.85,8.97,;-2.22,8.21,;-.85,7.51,;-1.09,5.99,;-2.61,5.75,;-3.31,7.12,;-0,4.9,;-.24,3.38,;1.13,2.68,;2.22,3.77,;1.52,5.14,)|
Show InChI InChI=1S/C32H21N9O6S/c1-40-14-22-27(38-40)35-31(41-29(22)34-28(39-41)23-3-2-10-46-23)36-37-32(48)33-15-4-7-18(21(11-15)30(44)45)26-19-8-5-16(42)12-24(19)47-25-13-17(43)6-9-20(25)26/h2-14,42H,1H3,(H,44,45)(H2,33,37,48)(H,35,36,38)/p-1
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 920n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204862
PNG
(EA2/MRS5811 | US9227979, 11)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccc(CC(O)=O)cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C20H16N8O4/c1-27-10-13-16(25-27)23-19(28-18(13)22-17(26-28)14-3-2-8-32-14)24-20(31)21-12-6-4-11(5-7-12)9-15(29)30/h2-8,10H,9H2,1H3,(H,29,30)(H2,21,23,24,25,31)
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US Patent
 1.01E+3n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204856
PNG
(US9227979, 4)
Show SMILES Cn1cc2c(n1)nc(NCCCCCNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(O)cc3oc3cc(=O)ccc13)n1nc(nc21)-c1ccco1 |(-9.19,22.76,;-8.42,21.43,;-9.05,20.02,;-7.9,18.99,;-6.57,19.76,;-6.89,21.26,;-5.24,18.99,;-5.24,17.45,;-3.9,16.68,;-4.19,14.81,;-2.9,14.11,;-3.35,12.53,;-2.26,11.44,;-.93,12.21,;.16,11.13,;1.7,11.76,;1.88,13.43,;3.01,10.22,;4.46,10.3,;5.23,11.63,;6.77,11.63,;7.54,10.3,;6.77,8.97,;5.23,8.97,;7.54,7.63,;6.77,6.3,;8.88,6.86,;9.08,10.3,;9.85,11.63,;9.08,12.97,;9.85,14.3,;11.39,14.3,;12.16,15.63,;12.16,12.97,;11.39,11.63,;12.16,10.3,;11.39,8.97,;12.16,7.63,;11.39,6.3,;12.16,4.96,;9.85,6.3,;9.08,7.63,;9.85,8.97,;-6.57,16.68,;-6.89,15.17,;-8.42,15.01,;-9.05,16.42,;-7.9,17.45,;-9.19,13.68,;-10.72,13.52,;-11.04,12.01,;-9.71,11.24,;-8.57,12.27,)|
Show InChI InChI=1S/C37H31N9O6S/c1-45-19-27-32(43-45)42-36(46-34(27)41-33(44-46)28-6-5-15-51-28)38-13-3-2-4-14-39-37(53)40-20-7-10-23(26(16-20)35(49)50)31-24-11-8-21(47)17-29(24)52-30-18-22(48)9-12-25(30)31/h5-12,15-19,47H,2-4,13-14H2,1H3,(H,49,50)(H,38,42,43)(H2,39,40,53)/p-1
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US Patent
 1.75E+3n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204854
PNG
(US9227979, 2)
Show SMILES Cn1cc2c(n1)nc(NCCCNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(O)cc3oc3cc(=O)ccc13)n1nc(nc21)-c1ccco1 |(-12.31,7.32,;-10.82,7.71,;-9.63,6.75,;-8.34,7.58,;-8.73,9.07,;-10.27,9.15,;-7.65,10.16,;-6.16,9.76,;-5.07,10.85,;-3.78,9.94,;-2.65,10.93,;-.85,10.43,;-.08,11.76,;1.46,11.76,;1.55,13.35,;2.92,10.22,;4.46,10.3,;5.23,11.63,;6.77,11.63,;7.54,10.3,;6.77,8.97,;5.23,8.97,;7.54,7.63,;6.77,6.3,;8.88,6.86,;9.08,10.3,;9.85,11.63,;9.08,12.97,;9.85,14.3,;11.39,14.3,;12.16,15.63,;12.16,12.97,;11.39,11.63,;12.16,10.3,;11.39,8.97,;12.16,7.63,;11.39,6.3,;12.16,4.96,;9.85,6.3,;9.08,7.63,;9.85,8.97,;-5.76,8.27,;-4.39,7.58,;-4.63,6.05,;-6.15,5.81,;-6.85,7.19,;-3.54,4.97,;-3.78,3.44,;-2.41,2.75,;-1.32,3.83,;-2.02,5.21,)|
Show InChI InChI=1S/C35H27N9O6S/c1-43-17-25-30(41-43)40-34(44-32(25)39-31(42-44)26-4-2-13-49-26)36-11-3-12-37-35(51)38-18-5-8-21(24(14-18)33(47)48)29-22-9-6-19(45)15-27(22)50-28-16-20(46)7-10-23(28)29/h2,4-10,13-17,45H,3,11-12H2,1H3,(H,47,48)(H,36,40,41)(H2,37,38,51)/p-1
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US Patent
 2.39E+3n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204854
PNG
(US9227979, 2)
Show SMILES Cn1cc2c(n1)nc(NCCCNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(O)cc3oc3cc(=O)ccc13)n1nc(nc21)-c1ccco1 |(-12.31,7.32,;-10.82,7.71,;-9.63,6.75,;-8.34,7.58,;-8.73,9.07,;-10.27,9.15,;-7.65,10.16,;-6.16,9.76,;-5.07,10.85,;-3.78,9.94,;-2.65,10.93,;-.85,10.43,;-.08,11.76,;1.46,11.76,;1.55,13.35,;2.92,10.22,;4.46,10.3,;5.23,11.63,;6.77,11.63,;7.54,10.3,;6.77,8.97,;5.23,8.97,;7.54,7.63,;6.77,6.3,;8.88,6.86,;9.08,10.3,;9.85,11.63,;9.08,12.97,;9.85,14.3,;11.39,14.3,;12.16,15.63,;12.16,12.97,;11.39,11.63,;12.16,10.3,;11.39,8.97,;12.16,7.63,;11.39,6.3,;12.16,4.96,;9.85,6.3,;9.08,7.63,;9.85,8.97,;-5.76,8.27,;-4.39,7.58,;-4.63,6.05,;-6.15,5.81,;-6.85,7.19,;-3.54,4.97,;-3.78,3.44,;-2.41,2.75,;-1.32,3.83,;-2.02,5.21,)|
Show InChI InChI=1S/C35H27N9O6S/c1-43-17-25-30(41-43)40-34(44-32(25)39-31(42-44)26-4-2-13-49-26)36-11-3-12-37-35(51)38-18-5-8-21(24(14-18)33(47)48)29-22-9-6-19(45)15-27(22)50-28-16-20(46)7-10-23(28)29/h2,4-10,13-17,45H,3,11-12H2,1H3,(H,47,48)(H,36,40,41)(H2,37,38,51)/p-1
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US Patent
 2.48E+3n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204856
PNG
(US9227979, 4)
Show SMILES Cn1cc2c(n1)nc(NCCCCCNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(O)cc3oc3cc(=O)ccc13)n1nc(nc21)-c1ccco1 |(-9.19,22.76,;-8.42,21.43,;-9.05,20.02,;-7.9,18.99,;-6.57,19.76,;-6.89,21.26,;-5.24,18.99,;-5.24,17.45,;-3.9,16.68,;-4.19,14.81,;-2.9,14.11,;-3.35,12.53,;-2.26,11.44,;-.93,12.21,;.16,11.13,;1.7,11.76,;1.88,13.43,;3.01,10.22,;4.46,10.3,;5.23,11.63,;6.77,11.63,;7.54,10.3,;6.77,8.97,;5.23,8.97,;7.54,7.63,;6.77,6.3,;8.88,6.86,;9.08,10.3,;9.85,11.63,;9.08,12.97,;9.85,14.3,;11.39,14.3,;12.16,15.63,;12.16,12.97,;11.39,11.63,;12.16,10.3,;11.39,8.97,;12.16,7.63,;11.39,6.3,;12.16,4.96,;9.85,6.3,;9.08,7.63,;9.85,8.97,;-6.57,16.68,;-6.89,15.17,;-8.42,15.01,;-9.05,16.42,;-7.9,17.45,;-9.19,13.68,;-10.72,13.52,;-11.04,12.01,;-9.71,11.24,;-8.57,12.27,)|
Show InChI InChI=1S/C37H31N9O6S/c1-45-19-27-32(43-45)42-36(46-34(27)41-33(44-46)28-6-5-15-51-28)38-13-3-2-4-14-39-37(53)40-20-7-10-23(26(16-20)35(49)50)31-24-11-8-21(47)17-29(24)52-30-18-22(48)9-12-25(30)31/h5-12,15-19,47H,2-4,13-14H2,1H3,(H,49,50)(H,38,42,43)(H2,39,40,53)/p-1
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US Patent
 5.66E+3n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM204858
PNG
(US9227979, 6)
Show SMILES Cn1cc2c(n1)nc(NCCCOCCOOCCCCCNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(O)cc3oc3cc(=O)ccc13)n1nc(nc21)-c1ccco1 |(-23.37,6.89,;-21.88,7.29,;-20.69,6.32,;-19.4,7.16,;-19.79,8.65,;-21.33,8.73,;-18.7,9.74,;-17.22,9.34,;-16.13,10.43,;-15.04,9.34,;-13.95,10.43,;-12.86,9.34,;-11.77,10.43,;-10.68,9.34,;-9.35,10.11,;-8.26,9.02,;-6.93,9.79,;-5.59,8.85,;-4.5,10.02,;-3.25,9.02,;-2,9.93,;-.67,8.59,;.67,9.36,;2.15,8.97,;2.15,7.43,;2.92,10.3,;4.46,10.3,;5.23,11.63,;6.77,11.63,;7.54,10.3,;6.77,8.97,;5.23,8.97,;7.54,7.63,;6.77,6.3,;8.88,6.86,;9.08,10.3,;9.85,11.63,;9.08,12.97,;9.85,14.3,;11.39,14.3,;12.16,15.63,;12.16,12.97,;11.39,11.63,;12.16,10.3,;11.39,8.97,;12.16,7.63,;11.39,6.3,;12.16,4.96,;9.85,6.3,;9.08,7.63,;9.85,8.97,;-16.82,7.85,;-15.45,7.15,;-15.69,5.63,;-17.21,5.39,;-17.91,6.76,;-14.6,4.54,;-14.84,3.02,;-13.47,2.32,;-12.38,3.41,;-13.08,4.78,)|
Show InChI InChI=1S/C42H41N9O9S/c1-50-24-32-37(48-50)47-41(51-39(32)46-38(49-51)33-7-5-17-57-33)43-15-6-16-56-19-20-59-58-18-4-2-3-14-44-42(61)45-25-8-11-28(31(21-25)40(54)55)36-29-12-9-26(52)22-34(29)60-35-23-27(53)10-13-30(35)36/h5,7-13,17,21-24,52H,2-4,6,14-16,18-20H2,1H3,(H,54,55)(H,43,47,48)(H2,44,45,61)/p-1
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 6.01E+3n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204858
PNG
(US9227979, 6)
Show SMILES Cn1cc2c(n1)nc(NCCCOCCOOCCCCCNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(O)cc3oc3cc(=O)ccc13)n1nc(nc21)-c1ccco1 |(-23.37,6.89,;-21.88,7.29,;-20.69,6.32,;-19.4,7.16,;-19.79,8.65,;-21.33,8.73,;-18.7,9.74,;-17.22,9.34,;-16.13,10.43,;-15.04,9.34,;-13.95,10.43,;-12.86,9.34,;-11.77,10.43,;-10.68,9.34,;-9.35,10.11,;-8.26,9.02,;-6.93,9.79,;-5.59,8.85,;-4.5,10.02,;-3.25,9.02,;-2,9.93,;-.67,8.59,;.67,9.36,;2.15,8.97,;2.15,7.43,;2.92,10.3,;4.46,10.3,;5.23,11.63,;6.77,11.63,;7.54,10.3,;6.77,8.97,;5.23,8.97,;7.54,7.63,;6.77,6.3,;8.88,6.86,;9.08,10.3,;9.85,11.63,;9.08,12.97,;9.85,14.3,;11.39,14.3,;12.16,15.63,;12.16,12.97,;11.39,11.63,;12.16,10.3,;11.39,8.97,;12.16,7.63,;11.39,6.3,;12.16,4.96,;9.85,6.3,;9.08,7.63,;9.85,8.97,;-16.82,7.85,;-15.45,7.15,;-15.69,5.63,;-17.21,5.39,;-17.91,6.76,;-14.6,4.54,;-14.84,3.02,;-13.47,2.32,;-12.38,3.41,;-13.08,4.78,)|
Show InChI InChI=1S/C42H41N9O9S/c1-50-24-32-37(48-50)47-41(51-39(32)46-38(49-51)33-7-5-17-57-33)43-15-6-16-56-19-20-59-58-18-4-2-3-14-44-42(61)45-25-8-11-28(31(21-25)40(54)55)36-29-12-9-26(52)22-34(29)60-35-23-27(53)10-13-30(35)36/h5,7-13,17,21-24,52H,2-4,6,14-16,18-20H2,1H3,(H,54,55)(H,43,47,48)(H2,44,45,61)/p-1
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US Patent
 7.09E+3n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM204857
PNG
(US9227979, 5)
Show SMILES Cn1cc2c(n1)nc(NCCOOCCCCNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(O)cc3oc3cc(=O)ccc13)n1nc(nc21)-c1ccco1 |(-8.72,24.36,;-7.95,23.03,;-8.58,21.62,;-7.44,20.59,;-6.1,21.36,;-6.42,22.86,;-4.77,20.59,;-4.77,19.05,;-3.43,18.28,;-4.2,16.94,;-2.87,16.17,;-3.64,14.84,;-2.31,14.07,;-3.08,12.74,;-1.68,11.73,;-2.17,9.98,;-.83,9.21,;.5,9.98,;1.83,9.21,;1.83,7.67,;2.92,10.3,;4.46,10.3,;5.23,11.63,;6.77,11.63,;7.54,10.3,;6.77,8.97,;5.23,8.97,;7.54,7.63,;6.77,6.3,;8.88,6.86,;9.08,10.3,;9.85,11.63,;9.08,12.97,;9.85,14.3,;11.39,14.3,;12.16,15.63,;12.16,12.97,;11.39,11.63,;12.16,10.3,;11.39,8.97,;12.16,7.63,;11.39,6.3,;12.16,4.96,;9.85,6.3,;9.08,7.63,;9.85,8.97,;-6.1,18.28,;-6.42,16.77,;-7.95,16.61,;-8.58,18.02,;-7.44,19.05,;-8.72,15.28,;-10.25,15.12,;-10.58,13.61,;-9.24,12.84,;-8.1,13.87,)|
Show InChI InChI=1S/C38H33N9O8S/c1-46-20-28-33(44-46)43-37(47-35(28)42-34(45-47)29-5-4-14-52-29)39-13-16-54-53-15-3-2-12-40-38(56)41-21-6-9-24(27(17-21)36(50)51)32-25-10-7-22(48)18-30(25)55-31-19-23(49)8-11-26(31)32/h4-11,14,17-20,48H,2-3,12-13,15-16H2,1H3,(H,50,51)(H,39,43,44)(H2,40,41,56)/p-1
PDB

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US Patent
 9.39E+3n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM204853
PNG
(US9227979, 1)
Show SMILES Cn1cc2c(n1)nc(NNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(O)cc3oc3cc(=O)ccc13)n1nc(nc21)-c1ccco1 |(-8.77,7.25,;-7.29,7.65,;-6.09,6.68,;-4.8,7.52,;-5.2,9.01,;-6.73,9.09,;-4.11,10.1,;-2.62,9.7,;-1.53,10.79,;-.04,10.8,;1.54,11.35,;1.8,13.1,;2.92,10.3,;4.46,10.3,;5.23,11.63,;6.77,11.63,;7.54,10.3,;6.77,8.97,;5.23,8.97,;7.54,7.63,;6.77,6.3,;8.88,6.86,;9.08,10.3,;9.85,11.63,;9.08,12.97,;9.85,14.3,;11.39,14.3,;12.16,15.63,;12.16,12.97,;11.39,11.63,;12.16,10.3,;11.39,8.97,;12.16,7.63,;11.39,6.3,;12.16,4.96,;9.85,6.3,;9.08,7.63,;9.85,8.97,;-2.22,8.21,;-.85,7.51,;-1.09,5.99,;-2.61,5.75,;-3.31,7.12,;-0,4.9,;-.24,3.38,;1.13,2.68,;2.22,3.77,;1.52,5.14,)|
Show InChI InChI=1S/C32H21N9O6S/c1-40-14-22-27(38-40)35-31(41-29(22)34-28(39-41)23-3-2-10-46-23)36-37-32(48)33-15-4-7-18(21(11-15)30(44)45)26-19-8-5-16(42)12-24(19)47-25-13-17(43)6-9-20(25)26/h2-14,42H,1H3,(H,44,45)(H2,33,37,48)(H,35,36,38)/p-1
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US Patent
 9.50E+3n/an/an/an/an/an/an/an/a



The United States of America, as represented by The Secretary, Department of Health and Human Services; Universita Degli Studi Di Trieste; Universita Degli Studi Di Padova

US Patent


Assay Description
Radioligand binding assays at hA1, hA2A, and hA3ARs were performed according to the procedures described in Gao, Z. G., et al., Biochem Pharmacol. 20...

US Patent US9227979 (2016)


BindingDB Entry DOI: 10.7270/Q2JD4VMN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%