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Compile Data Set for Download or QSAR

Found 30 hits Enz. Inhib. hit(s) with all data for entry = 50031246   
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 A3


(Homo sapiens (Human))
BDBM50309781
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(nn1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C38H44ClN9O3/c1-40-36(51)38-18-28(38)31(32(49)33(38)50)47-21-42-30-34(41-19-22-7-6-8-26(39)14-22)43-29(44-35(30)47)10-5-3-2-4-9-27-20-48(46-45-27)37-15-23-11-24(16-37)13-25(12-23)17-37/h6-8,14,20-21,23-25,28,31-33,49-50H,2-4,9,11-13,15-19H2,1H3,(H,40,51)(H,41,43,44)/t23?,24?,25?,28-,31-,32+,33+,37?,38+/s2
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6.5n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309782
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(1,6-b...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)-c1nnn(c1CCCCc1cn(nn1)-c1ccc(cc1)N=C=S)-c1ccc(cc1)N=C=S
Show InChI InChI=1/C42H37ClN14O3S2/c1-44-41(60)42-18-31(42)35(36(58)37(42)59)55-21-46-34-38(45-19-24-5-4-6-25(43)17-24)49-39(50-40(34)55)33-32(57(54-52-33)30-15-11-27(12-16-30)48-23-62)8-3-2-7-28-20-56(53-51-28)29-13-9-26(10-14-29)47-22-61/h4-6,9-17,20-21,31,35-37,58-59H,2-3,7-8,18-19H2,1H3,(H,44,60)(H,45,49,50)/t31-,35-,36+,37+,42+/s2
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8.80n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309783
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-4-(2-(6-(...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(nn1)C(Br)C(=O)c1ccccc1
Show InChI InChI=1/C36H35BrClN9O4/c1-39-35(51)36-17-25(36)28(30(49)31(36)50)46-20-41-27-33(40-18-21-10-9-13-23(38)16-21)42-26(43-34(27)46)15-8-3-2-7-14-24-19-47(45-44-24)32(37)29(48)22-11-5-4-6-12-22/h4-6,9-13,16,19-20,25,28,30-32,49-50H,2-3,7,14,17-18H2,1H3,(H,39,51)(H,40,42,43)/t25-,28-,30+,31+,32?,36+/s2
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9.60n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309787
PNG
((1S,2R,3S,4R,5S)-4'-(6-(3-Chlorobenzylamino)-2-(6-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(nn1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1/C34H33ClN10O5/c1-36-33(48)34-16-25(34)28(29(46)30(34)47)43-19-38-27-31(37-17-20-8-6-9-21(35)14-20)39-26(40-32(27)43)13-5-3-2-4-10-22-18-44(42-41-22)23-11-7-12-24(15-23)45(49)50/h6-9,11-12,14-15,18-19,25,28-30,46-47H,2-4,10,16-17H2,1H3,(H,36,48)(H,37,39,40)/t25-,28-,29+,30+,34+/s2
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10.6n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309786
PNG
(1-(6-(2-(5-(6-(3-chlorobenzylamino)-9-((1S,2R,3S,4...)
Show SMILES CCN1\C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@@H]5[C@H]6C[C@]6([C@@H](O)[C@H]5O)C(=O)NC)c4n3)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1/C60H69ClN10O11S2/c1-7-69-44-26-24-39(83(77,78)79)32-41(44)58(2,3)46(69)19-10-8-11-20-47-59(4,5)42-33-40(84(80,81)82)25-27-45(42)70(47)30-15-9-12-22-49(72)63-28-29-64-50(73)23-14-13-21-48-67-55(65-35-37-17-16-18-38(61)31-37)51-56(68-48)71(36-66-51)52-43-34-60(43,57(76)62-6)54(75)53(52)74/h8,10-11,16-20,24-27,31-33,36,43,52-54,74-75H,7,9,12,14-15,22-23,28-30,34-35H2,1-6H3,(H5-,62,63,64,65,67,68,72,73,76,77,78,79,80,81,82)/t43-,52-,53+,54+,60+/s2
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17.2n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309784
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(CCNC(C)=O)nn1
Show InChI InChI=1/C32H37ClN10O4/c1-19(44)35-12-13-42-17-22(40-41-42)10-5-3-4-6-11-24-38-29(36-16-20-8-7-9-21(33)14-20)25-30(39-24)43(18-37-25)26-23-15-32(23,31(47)34-2)28(46)27(26)45/h7-9,14,17-18,23,26-28,45-46H,3-5,10,12-13,15-16H2,1-2H3,(H,34,47)(H,35,44)(H,36,38,39)/t23-,26-,27+,28+,32+/s2
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22.3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309788
PNG
((1'S,2'R,3'S,4'R,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC#C
Show InChI InChI=1/C27H27ClN6O3/c1-3-4-5-6-7-11-19-32-24(30-14-16-9-8-10-17(28)12-16)20-25(33-19)34(15-31-20)21-18-13-27(18,26(37)29-2)23(36)22(21)35/h1,8-10,12,15,18,21-23,35-36H,4-6,13-14H2,2H3,(H,29,37)(H,30,32,33)/t18-,21+,22+,23+,27+/s2
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23.6n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309790
PNG
((1S,2R,3S,4R,5S)-4'-(6-(3-Chlorobenzylamino)-2-(6-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCc1cn(nn1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1/C33H31ClN10O5/c1-35-32(47)33-15-24(33)27(28(45)29(33)46)42-18-37-26-30(36-16-19-7-5-8-20(34)13-19)38-25(39-31(26)42)12-4-2-3-9-21-17-43(41-40-21)22-10-6-11-23(14-22)44(48)49/h5-8,10-11,13-14,17-18,24,27-29,45-46H,2-3,9,15-16H2,1H3,(H,35,47)(H,36,38,39)/t24-,27-,28+,29+,33+/s2
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26n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309791
PNG
((1'S,2'R,3'S,4'R,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC#C
Show InChI InChI=1/C28H29ClN6O3/c1-3-4-5-6-7-8-12-20-33-25(31-15-17-10-9-11-18(29)13-17)21-26(34-20)35(16-32-21)22-19-14-28(19,27(38)30-2)24(37)23(22)36/h1,9-11,13,16,19,22-24,36-37H,4-7,14-15H2,2H3,(H,30,38)(H,31,33,34)/t19-,22-,23+,24+,28+/s2
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29.4n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309789
PNG
((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-(5-o...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCNC(=O)CCCCC1SCC2NC(=O)NC12
Show InChI InChI=1/C37H45ClN10O6S/c1-39-35(53)37-16-22(37)30(31(51)32(37)52)48-19-43-29-33(42-17-20-7-6-8-21(38)15-20)45-25(46-34(29)48)10-3-5-12-27(50)41-14-13-40-26(49)11-4-2-9-24-28-23(18-55-24)44-36(54)47-28/h6-8,15,19,22-24,28,30-32,51-52H,2,4-5,9,11-14,16-18H2,1H3,(H,39,53)(H,40,49)(H,41,50)(H,42,45,46)(H2,44,47,54)/t22-,23?,24?,28?,30-,31+,32+,37+/s2
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36.4n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309794
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(nn1)-c1ccc(cc1)N=C=S
Show InChI InChI=1/C35H33ClN10O3S/c1-37-34(49)35-16-26(35)29(30(47)31(35)48)45-19-39-28-32(38-17-21-7-6-8-22(36)15-21)41-27(42-33(28)45)10-5-3-2-4-9-24-18-46(44-43-24)25-13-11-23(12-14-25)40-20-50/h6-8,11-15,18-19,26,29-31,47-48H,2-4,9,16-17H2,1H3,(H,37,49)(H,38,41,42)/t26-,29-,30+,31+,35+/s2
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37.5n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309785
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(CCCCN)nn1
Show InChI InChI=1/C32H39ClN10O3/c1-35-31(46)32-16-23(32)26(27(44)28(32)45)43-19-37-25-29(36-17-20-9-8-10-21(33)15-20)38-24(39-30(25)43)12-5-3-2-4-11-22-18-42(41-40-22)14-7-6-13-34/h8-10,15,18-19,23,26-28,44-45H,2-4,6-7,11,13-14,16-17,34H2,1H3,(H,35,46)(H,36,38,39)/t23-,26-,27+,28+,32+/s2
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47n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309795
PNG
((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-(5-o...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCC(=O)NCCNC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC12
Show InChI InChI=1/C43H56ClN11O7S/c1-45-41(61)43-21-27(43)36(37(59)38(43)60)55-24-50-35-39(49-22-25-10-9-11-26(44)20-25)52-30(53-40(35)55)13-5-7-16-33(58)48-19-18-47-32(57)14-3-2-8-17-46-31(56)15-6-4-12-29-34-28(23-63-29)51-42(62)54-34/h9-11,20,24,27-29,34,36-38,59-60H,2-4,6-8,12,14-19,21-23H2,1H3,(H,45,61)(H,46,56)(H,47,57)(H,48,58)(H,49,52,53)(H2,51,54,62)/t27-,28?,29?,34?,36-,37+,38+,43+/s2
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57.7n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309793
PNG
((1S,2R,3S,4R,5S)-4'-(6-(3-Chlorobenzylamino)-2-(6-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(nn1)-c1ccc(N)cc1
Show InChI InChI=1/C34H35ClN10O3/c1-37-33(48)34-16-25(34)28(29(46)30(34)47)44-19-39-27-31(38-17-20-7-6-8-21(35)15-20)40-26(41-32(27)44)10-5-3-2-4-9-23-18-45(43-42-23)24-13-11-22(36)12-14-24/h6-8,11-15,18-19,25,28-30,46-47H,2-4,9,16-17,36H2,1H3,(H,37,48)(H,38,40,41)/t25-,28-,29+,30+,34+/s2
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87.1n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309792
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(CCCCNC(C)=O)nn1
Show InChI InChI=1/C34H41ClN10O4/c1-21(46)37-14-7-8-15-44-19-24(42-43-44)12-5-3-4-6-13-26-40-31(38-18-22-10-9-11-23(35)16-22)27-32(41-26)45(20-39-27)28-25-17-34(25,33(49)36-2)30(48)29(28)47/h9-11,16,19-20,25,28-30,47-48H,3-5,7-8,12,14-15,17-18H2,1-2H3,(H,36,49)(H,37,46)(H,38,40,41)/t25-,28-,29+,30+,34+/s2
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89.5n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309797
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(1-(4-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(Cc2ccc(cc2)-n2sccc2=O)nn1
Show InChI InChI=1/C38H37ClN10O4S/c1-40-37(53)38-18-28(38)32(33(51)34(38)52)48-22-42-31-35(41-19-24-7-6-8-25(39)17-24)43-29(44-36(31)48)10-5-3-2-4-9-26-21-47(46-45-26)20-23-11-13-27(14-12-23)49-30(50)15-16-54-49/h6-8,11-17,21-22,28,32-34,51-52H,2-4,9,18-20H2,1H3,(H,40,53)(H,41,43,44)/t28-,32-,33+,34+,38+/s2
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102n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309796
PNG
((1S,2R,3S,4R,5S)-4'-(6-(3-Chlorobenzylamino)-2-(6-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(nn1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1/C35H34ClN9O5/c1-37-34(50)35-16-25(35)28(29(46)30(35)47)44-19-39-27-31(38-17-20-7-6-8-22(36)15-20)40-26(41-32(27)44)10-5-3-2-4-9-23-18-45(43-42-23)24-13-11-21(12-14-24)33(48)49/h6-8,11-15,18-19,25,28-30,46-47H,2-4,9,16-17H2,1H3,(H,37,50)(H,48,49)(H,38,40,41)/t25-,28-,29+,30+,35+/s2
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180n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309798
PNG
(1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-(...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(CCCCCCC(=O)NCCOCOCOCOCNC2SCC3NC(=O)NC23)nn1
Show InChI InChI=1/C46H62ClN13O9S/c1-48-44(64)46-20-32(46)38(39(62)40(46)63)60-24-51-37-41(50-21-29-11-10-12-30(47)19-29)54-34(55-42(37)60)14-7-3-2-6-13-31-22-59(58-57-31)17-9-5-4-8-15-35(61)49-16-18-66-26-68-28-69-27-67-25-52-43-36-33(23-70-43)53-45(65)56-36/h10-12,19,22,24,32-33,36,38-40,43,52,62-63H,2-6,8-9,13,15-18,20-21,23,25-28H2,1H3,(H,48,64)(H,49,61)(H,50,54,55)(H2,53,56,65)/t32-,33?,36?,38-,39+,40+,43?,46+/s2
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235n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309800
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(CCCCCCNC2SCC3NC(=O)NC23)nn1
Show InChI InChI=1/C39H49ClN12O4S/c1-41-37(55)39-18-26(39)31(32(53)33(39)54)52-22-44-30-34(43-19-23-11-10-12-24(40)17-23)46-28(47-35(30)52)14-7-3-2-6-13-25-20-51(50-49-25)16-9-5-4-8-15-42-36-29-27(21-57-36)45-38(56)48-29/h10-12,17,20,22,26-27,29,31-33,36,42,53-54H,2-6,8-9,13,15-16,18-19,21H2,1H3,(H,41,55)(H,43,46,47)(H2,45,48,56)/t26-,27?,29?,31-,32+,33+,36?,39+/s2
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285n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50309799
PNG
(2-(6-Amino-3-imino-4,5-disulfonato-3H-xanthen-9-yl...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(CCCCCCNC(=O)c2ccc(c(c2)C([O-])=O)-c2c3ccc(N)c(c3oc3c(c(=[NH2+])ccc23)S(O)(=O)=O)S(O)(=O)=O)nn1
Show InChI InChI=1/C55H55ClN12O13S2/c1-59-54(74)55-25-37(55)43(44(69)49(55)70)68-28-62-42-50(61-26-29-11-10-12-31(56)23-29)63-40(64-51(42)68)14-7-3-2-6-13-32-27-67(66-65-32)22-9-5-4-8-21-60-52(71)30-15-16-33(36(24-30)53(72)73)41-34-17-19-38(57)47(82(75,76)77)45(34)81-46-35(41)18-20-39(58)48(46)83(78,79)80/h10-12,15-20,23-24,27-28,37,43-44,49,57,69-70H,2-6,8-9,13,21-22,25-26,58H2,1H3,(H,59,74)(H,60,71)(H,72,73)(H,61,63,64)(H,75,76,77)(H,78,79,80)/t37-,43-,44+,49+,55+/s2
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416n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50309785
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(CCCCN)nn1
Show InChI InChI=1/C32H39ClN10O3/c1-35-31(46)32-16-23(32)26(27(44)28(32)45)43-19-37-25-29(36-17-20-9-8-10-21(33)15-20)38-24(39-30(25)43)12-5-3-2-4-11-22-18-42(41-40-22)14-7-6-13-34/h8-10,15,18-19,23,26-28,44-45H,2-4,6-7,11,13-14,16-17,34H2,1H3,(H,35,46)(H,36,38,39)/t23-,26-,27+,28+,32+/s2
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1.63E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50309784
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(CCNC(C)=O)nn1
Show InChI InChI=1/C32H37ClN10O4/c1-19(44)35-12-13-42-17-22(40-41-42)10-5-3-4-6-11-24-38-29(36-16-20-8-7-9-21(33)14-20)25-30(39-24)43(18-37-25)26-23-15-32(23,31(47)34-2)28(46)27(26)45/h7-9,14,17-18,23,26-28,45-46H,3-5,10,12-13,15-16H2,1-2H3,(H,34,47)(H,35,44)(H,36,38,39)/t23-,26-,27+,28+,32+/s2
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2.44E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50309781
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(nn1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C38H44ClN9O3/c1-40-36(51)38-18-28(38)31(32(49)33(38)50)47-21-42-30-34(41-19-22-7-6-8-26(39)14-22)43-29(44-35(30)47)10-5-3-2-4-9-27-20-48(46-45-27)37-15-23-11-24(16-37)13-25(12-23)17-37/h6-8,14,20-21,23-25,28,31-33,49-50H,2-4,9,11-13,15-19H2,1H3,(H,40,51)(H,41,43,44)/t23?,24?,25?,28-,31-,32+,33+,37?,38+/s2
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3.28E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50309788
PNG
((1'S,2'R,3'S,4'R,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC#C
Show InChI InChI=1/C27H27ClN6O3/c1-3-4-5-6-7-11-19-32-24(30-14-16-9-8-10-17(28)12-16)20-25(33-19)34(15-31-20)21-18-13-27(18,26(37)29-2)23(36)22(21)35/h1,8-10,12,15,18,21-23,35-36H,4-6,13-14H2,2H3,(H,29,37)(H,30,32,33)/t18-,21+,22+,23+,27+/s2
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4.33E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50309786
PNG
(1-(6-(2-(5-(6-(3-chlorobenzylamino)-9-((1S,2R,3S,4...)
Show SMILES CCN1\C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@@H]5[C@H]6C[C@]6([C@@H](O)[C@H]5O)C(=O)NC)c4n3)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1/C60H69ClN10O11S2/c1-7-69-44-26-24-39(83(77,78)79)32-41(44)58(2,3)46(69)19-10-8-11-20-47-59(4,5)42-33-40(84(80,81)82)25-27-45(42)70(47)30-15-9-12-22-49(72)63-28-29-64-50(73)23-14-13-21-48-67-55(65-35-37-17-16-18-38(61)31-37)51-56(68-48)71(36-66-51)52-43-34-60(43,57(76)62-6)54(75)53(52)74/h8,10-11,16-20,24-27,31-33,36,43,52-54,74-75H,7,9,12,14-15,22-23,28-30,34-35H2,1-6H3,(H5-,62,63,64,65,67,68,72,73,76,77,78,79,80,81,82)/t43-,52-,53+,54+,60+/s2
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4.73E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50309793
PNG
((1S,2R,3S,4R,5S)-4'-(6-(3-Chlorobenzylamino)-2-(6-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(nn1)-c1ccc(N)cc1
Show InChI InChI=1/C34H35ClN10O3/c1-37-33(48)34-16-25(34)28(29(46)30(34)47)44-19-39-27-31(38-17-20-7-6-8-21(35)15-20)40-26(41-32(27)44)10-5-3-2-4-9-23-18-45(43-42-23)24-13-11-22(36)12-14-24/h6-8,11-15,18-19,25,28-30,46-47H,2-4,9,16-17,36H2,1H3,(H,37,48)(H,38,40,41)/t25-,28-,29+,30+,34+/s2
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5.49E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50309783
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-4-(2-(6-(...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(nn1)C(Br)C(=O)c1ccccc1
Show InChI InChI=1/C36H35BrClN9O4/c1-39-35(51)36-17-25(36)28(30(49)31(36)50)46-20-41-27-33(40-18-21-10-9-13-23(38)16-21)42-26(43-34(27)46)15-8-3-2-7-14-24-19-47(45-44-24)32(37)29(48)22-11-5-4-6-12-22/h4-6,9-13,16,19-20,25,28,30-32,49-50H,2-3,7,14,17-18H2,1H3,(H,39,51)(H,40,42,43)/t25-,28-,30+,31+,32?,36+/s2
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5.74E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50309787
PNG
((1S,2R,3S,4R,5S)-4'-(6-(3-Chlorobenzylamino)-2-(6-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(nn1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1/C34H33ClN10O5/c1-36-33(48)34-16-25(34)28(29(46)30(34)47)43-19-38-27-31(37-17-20-8-6-9-21(35)14-20)39-26(40-32(27)43)13-5-3-2-4-10-22-18-44(42-41-22)23-11-7-12-24(15-23)45(49)50/h6-9,11-12,14-15,18-19,25,28-30,46-47H,2-4,10,16-17H2,1H3,(H,36,48)(H,37,39,40)/t25-,28-,29+,30+,34+/s2
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6.73E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50309791
PNG
((1'S,2'R,3'S,4'R,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC#C
Show InChI InChI=1/C28H29ClN6O3/c1-3-4-5-6-7-8-12-20-33-25(31-15-17-10-9-11-18(29)13-17)21-26(34-20)35(16-32-21)22-19-14-28(19,27(38)30-2)24(37)23(22)36/h1,9-11,13,16,19,22-24,36-37H,4-7,14-15H2,2H3,(H,30,38)(H,31,33,34)/t19-,22-,23+,24+,28+/s2
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7.04E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50309792
PNG
((1S,2R,3S,4R,5S)-6-(3-Chlorobenzylamino)-(2-(6-(1-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCc1cn(CCCCNC(C)=O)nn1
Show InChI InChI=1/C34H41ClN10O4/c1-21(46)37-14-7-8-15-44-19-24(42-43-44)12-5-3-4-6-13-26-40-31(38-18-22-10-9-11-23(35)16-22)27-32(41-26)45(20-39-27)28-25-17-34(25,33(49)36-2)30(48)29(28)47/h9-11,16,19-20,25,28-30,47-48H,3-5,7-8,12,14-15,17-18H2,1-2H3,(H,36,49)(H,37,46)(H,38,40,41)/t25-,28-,29+,30+,34+/s2
PDB
MMDB

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UniProtKB/SwissProt

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Article
PubMed
7.24E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


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


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair