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Compile Data Set for Download or QSAR

Found 2018 hits with Last Name = 'kim' and Initial = 'mj'   
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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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0.800n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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0.810n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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0.810n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2A receptor


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Binding affinity towards human Adenosine A3 receptor stably transfected in CHO cells was determined using [125I]I-AB-MECA (1.0 nM) as radioligand


Bioorg Med Chem Lett 14: 4851-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.042
BindingDB Entry DOI: 10.7270/Q2GB24TK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Binding affinity towards human Adenosine A3 receptor stably transfected in CHO cells was determined using [125I]I-AB-MECA (1.0 nM) as radioligand


Bioorg Med Chem Lett 14: 4851-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.042
BindingDB Entry DOI: 10.7270/Q2GB24TK
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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2.30n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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2.30n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to SERT


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50069447
PNG
(1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-e...)
Show SMILES CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1
Show InChI InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3
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5.80n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50313284
PNG
((S)-2-((7-fluoro-2,3-dihydro-1H-inden-4-yloxy)meth...)
Show SMILES Fc1ccc(OC[C@@H]2CNCCO2)c2CCCc12 |r|
Show InChI InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
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21n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to SERT


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50313284
PNG
((S)-2-((7-fluoro-2,3-dihydro-1H-inden-4-yloxy)meth...)
Show SMILES Fc1ccc(OC[C@@H]2CNCCO2)c2CCCc12 |r|
Show InChI InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
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21n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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51n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant human Adenosine A1 receptor was determined using [3H]R-PIA (2.0 nM) as radioligand


Bioorg Med Chem Lett 14: 4851-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.042
BindingDB Entry DOI: 10.7270/Q2GB24TK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50313284
PNG
((S)-2-((7-fluoro-2,3-dihydro-1H-inden-4-yloxy)meth...)
Show SMILES Fc1ccc(OC[C@@H]2CNCCO2)c2CCCc12 |r|
Show InChI InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
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86n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50313284
PNG
((S)-2-((7-fluoro-2,3-dihydro-1H-inden-4-yloxy)meth...)
Show SMILES Fc1ccc(OC[C@@H]2CNCCO2)c2CCCc12 |r|
Show InChI InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
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86n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2A receptor


Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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98n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to SERT


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185941
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C19H22IN7O3/c1-22-18(29)15-12(6-21)14(28)19(30-15)27-9-26-13-16(24-8-25-17(13)27)23-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,14-15,19,28H,6-7,21H2,1H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1
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110n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185941
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C19H22IN7O3/c1-22-18(29)15-12(6-21)14(28)19(30-15)27-9-26-13-16(24-8-25-17(13)27)23-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,14-15,19,28H,6-7,21H2,1H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1
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120n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94A mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185941
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C19H22IN7O3/c1-22-18(29)15-12(6-21)14(28)19(30-15)27-9-26-13-16(24-8-25-17(13)27)23-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,14-15,19,28H,6-7,21H2,1H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1
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120n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185941
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C19H22IN7O3/c1-22-18(29)15-12(6-21)14(28)19(30-15)27-9-26-13-16(24-8-25-17(13)27)23-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,14-15,19,28H,6-7,21H2,1H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1
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137n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185937
PNG
(3-azido-5-(6-(3-iodobenzylamino)purin-9-yl)-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1N=[N+]=[N-])n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H18IN9O3/c1-21-17(30)14-11(26-27-20)13(29)18(31-14)28-8-25-12-15(23-7-24-16(12)28)22-6-9-3-2-4-10(19)5-9/h2-5,7-8,11,13-14,18,29H,6H2,1H3,(H,21,30)(H,22,23,24)/t11-,13+,14-,18+/m0/s1
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140n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185941
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C19H22IN7O3/c1-22-18(29)15-12(6-21)14(28)19(30-15)27-9-26-13-16(24-8-25-17(13)27)23-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,14-15,19,28H,6-7,21H2,1H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1
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185n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185937
PNG
(3-azido-5-(6-(3-iodobenzylamino)purin-9-yl)-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1N=[N+]=[N-])n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H18IN9O3/c1-21-17(30)14-11(26-27-20)13(29)18(31-14)28-8-25-12-15(23-7-24-16(12)28)22-6-9-3-2-4-10(19)5-9/h2-5,7-8,11,13-14,18,29H,6H2,1H3,(H,21,30)(H,22,23,24)/t11-,13+,14-,18+/m0/s1
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186n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185938
PNG
(CHEMBL377490 | {5-[2-chloro-6-(3-iodo-benzylamino)...)
Show SMILES NC(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H19ClIN7O4/c19-17-25-14(22-5-8-2-1-3-9(20)4-8)12-15(26-17)27(7-23-12)16-13(29)11(24-18(21)30)10(6-28)31-16/h1-4,7,10-11,13,16,28-29H,5-6H2,(H3,21,24,30)(H,22,25,26)/t10-,11-,13-,16-/m1/s1
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200n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185932
PNG
(CHEMBL382194 | N6-(3-iodobenzyl)-9-(3-deoxy-3-urei...)
Show SMILES NC(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H20IN7O4/c19-10-3-1-2-9(4-10)5-21-15-13-16(23-7-22-15)26(8-24-13)17-14(28)12(25-18(20)29)11(6-27)30-17/h1-4,7-8,11-12,14,17,27-28H,5-6H2,(H3,20,25,29)(H,21,22,23)/t11-,12-,14-,17-/m1/s1
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220n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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222n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant human Adenosine A1 receptor was determined using [3H]R-PIA (2.0 nM) as radioligand


Bioorg Med Chem Lett 14: 4851-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.042
BindingDB Entry DOI: 10.7270/Q2GB24TK
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50069447
PNG
(1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-e...)
Show SMILES CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1
Show InChI InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3
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290n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to SERT


J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185939
PNG
((2S,3S,4R,5R)-5-(6-(5-chloro-2-methoxybenzylamino)...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cc(Cl)ccc3OC)ncnc12
Show InChI InChI=1S/C20H24ClN7O4/c1-23-19(30)16-12(6-22)15(29)20(32-16)28-9-27-14-17(25-8-26-18(14)28)24-7-10-5-11(21)3-4-13(10)31-2/h3-5,8-9,12,15-16,20,29H,6-7,22H2,1-2H3,(H,23,30)(H,24,25,26)/t12-,15+,16-,20+/m0/s1
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390n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185932
PNG
(CHEMBL382194 | N6-(3-iodobenzyl)-9-(3-deoxy-3-urei...)
Show SMILES NC(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H20IN7O4/c19-10-3-1-2-9(4-10)5-21-15-13-16(23-7-22-15)26(8-24-13)17-14(28)12(25-18(20)29)11(6-27)30-17/h1-4,7-8,11-12,14,17,27-28H,5-6H2,(H3,20,25,29)(H,21,22,23)/t11-,12-,14-,17-/m1/s1
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470n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185939
PNG
((2S,3S,4R,5R)-5-(6-(5-chloro-2-methoxybenzylamino)...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cc(Cl)ccc3OC)ncnc12
Show InChI InChI=1S/C20H24ClN7O4/c1-23-19(30)16-12(6-22)15(29)20(32-16)28-9-27-14-17(25-8-26-18(14)28)24-7-10-5-11(21)3-4-13(10)31-2/h3-5,8-9,12,15-16,20,29H,6-7,22H2,1-2H3,(H,23,30)(H,24,25,26)/t12-,15+,16-,20+/m0/s1
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557n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185941
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C19H22IN7O3/c1-22-18(29)15-12(6-21)14(28)19(30-15)27-9-26-13-16(24-8-25-17(13)27)23-7-10-3-2-4-11(20)5-10/h2-5,8-9,12,14-15,19,28H,6-7,21H2,1H3,(H,22,29)(H,23,24,25)/t12-,14+,15-,19+/m0/s1
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570n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor Q167E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185939
PNG
((2S,3S,4R,5R)-5-(6-(5-chloro-2-methoxybenzylamino)...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cc(Cl)ccc3OC)ncnc12
Show InChI InChI=1S/C20H24ClN7O4/c1-23-19(30)16-12(6-22)15(29)20(32-16)28-9-27-14-17(25-8-26-18(14)28)24-7-10-5-11(21)3-4-13(10)31-2/h3-5,8-9,12,15-16,20,29H,6-7,22H2,1-2H3,(H,23,30)(H,24,25,26)/t12-,15+,16-,20+/m0/s1
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592n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50134814
PNG
((2R,3R,4S,5S)-2-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES NC[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H21IN6O3/c19-11-3-1-2-10(4-11)6-21-16-14-17(23-8-22-16)25(9-24-14)18-15(27)12(5-20)13(7-26)28-18/h1-4,8-9,12-13,15,18,26-27H,5-7,20H2,(H,21,22,23)/t12-,13-,15-,18-/m1/s1
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610n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185933
PNG
(CHEMBL207610 | N-(((2S,3S,4R,5R)-5-(6-(3-iodobenzy...)
Show SMILES CC(=O)NC[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C20H23IN6O4/c1-11(29)22-7-14-15(8-28)31-20(17(14)30)27-10-26-16-18(24-9-25-19(16)27)23-6-12-3-2-4-13(21)5-12/h2-5,9-10,14-15,17,20,28,30H,6-8H2,1H3,(H,22,29)(H,23,24,25)/t14-,15-,17-,20-/m1/s1
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700n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185936
PNG
((2R,3R,4S,5S)-2-(6-(5-chloro-2-methoxybenzylamino)...)
Show SMILES COc1ccc(Cl)cc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](CN)[C@H]1O
Show InChI InChI=1S/C19H23ClN6O4/c1-29-13-3-2-11(20)4-10(13)6-22-17-15-18(24-8-23-17)26(9-25-15)19-16(28)12(5-21)14(7-27)30-19/h2-4,8-9,12,14,16,19,27-28H,5-7,21H2,1H3,(H,22,23,24)/t12-,14-,16-,19-/m1/s1
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709n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185939
PNG
((2S,3S,4R,5R)-5-(6-(5-chloro-2-methoxybenzylamino)...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cc(Cl)ccc3OC)ncnc12
Show InChI InChI=1S/C20H24ClN7O4/c1-23-19(30)16-12(6-22)15(29)20(32-16)28-9-27-14-17(25-8-26-18(14)28)24-7-10-5-11(21)3-4-13(10)31-2/h3-5,8-9,12,15-16,20,29H,6-7,22H2,1-2H3,(H,23,30)(H,24,25,26)/t12-,15+,16-,20+/m0/s1
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850n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50134814
PNG
((2R,3R,4S,5S)-2-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES NC[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H21IN6O3/c19-11-3-1-2-10(4-11)6-21-16-14-17(23-8-22-16)25(9-24-14)18-15(27)12(5-20)13(7-26)28-18/h1-4,8-9,12-13,15,18,26-27H,5-7,20H2,(H,21,22,23)/t12-,13-,15-,18-/m1/s1
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850n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185933
PNG
(CHEMBL207610 | N-(((2S,3S,4R,5R)-5-(6-(3-iodobenzy...)
Show SMILES CC(=O)NC[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C20H23IN6O4/c1-11(29)22-7-14-15(8-28)31-20(17(14)30)27-10-26-16-18(24-9-25-19(16)27)23-6-12-3-2-4-13(21)5-12/h2-5,9-10,14-15,17,20,28,30H,6-8H2,1H3,(H,22,29)(H,23,24,25)/t14-,15-,17-,20-/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185937
PNG
(3-azido-5-(6-(3-iodobenzylamino)purin-9-yl)-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1N=[N+]=[N-])n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H18IN9O3/c1-21-17(30)14-11(26-27-20)13(29)18(31-14)28-8-25-12-15(23-7-24-16(12)28)22-6-9-3-2-4-10(19)5-9/h2-5,7-8,11,13-14,18,29H,6H2,1H3,(H,21,30)(H,22,23,24)/t11-,13+,14-,18+/m0/s1
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1.37E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94A mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185934
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydr...)
Show SMILES NNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H13N7O4/c11-7-3-8(14-1-13-7)17(2-15-3)10-5(19)4(18)6(21-10)9(20)16-12/h1-2,4-6,10,18-19H,12H2,(H,16,20)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185936
PNG
((2R,3R,4S,5S)-2-(6-(5-chloro-2-methoxybenzylamino)...)
Show SMILES COc1ccc(Cl)cc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](CN)[C@H]1O
Show InChI InChI=1S/C19H23ClN6O4/c1-29-13-3-2-11(20)4-10(13)6-22-17-15-18(24-8-23-17)26(9-25-15)19-16(28)12(5-21)14(7-27)30-19/h2-4,8-9,12,14,16,19,27-28H,5-7,21H2,1H3,(H,22,23,24)/t12-,14-,16-,19-/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185937
PNG
(3-azido-5-(6-(3-iodobenzylamino)purin-9-yl)-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1N=[N+]=[N-])n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H18IN9O3/c1-21-17(30)14-11(26-27-20)13(29)18(31-14)28-8-25-12-15(23-7-24-16(12)28)22-6-9-3-2-4-10(19)5-9/h2-5,7-8,11,13-14,18,29H,6H2,1H3,(H,21,30)(H,22,23,24)/t11-,13+,14-,18+/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185937
PNG
(3-azido-5-(6-(3-iodobenzylamino)purin-9-yl)-4-hydr...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1N=[N+]=[N-])n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H18IN9O3/c1-21-17(30)14-11(26-27-20)13(29)18(31-14)28-8-25-12-15(23-7-24-16(12)28)22-6-9-3-2-4-10(19)5-9/h2-5,7-8,11,13-14,18,29H,6H2,1H3,(H,21,30)(H,22,23,24)/t11-,13+,14-,18+/m0/s1
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2.26E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185935
PNG
(3-ureido-5-(6-(3-iodobenzylamino)purin-9-yl)-4-hyd...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1NC(N)=O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C19H21IN8O4/c1-22-17(30)14-11(27-19(21)31)13(29)18(32-14)28-8-26-12-15(24-7-25-16(12)28)23-6-9-3-2-4-10(20)5-9/h2-5,7-8,11,13-14,18,29H,6H2,1H3,(H,22,30)(H3,21,27,31)(H,23,24,25)/t11-,13+,14-,18+/m0/s1
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2.70E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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2.91E+3n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant human Adenosine A2a receptor was determined using [3H]CGS-21680 (10 nM) as radioligand


Bioorg Med Chem Lett 14: 4851-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.042
BindingDB Entry DOI: 10.7270/Q2GB24TK
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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5.36E+3n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant human Adenosine A2a receptor was determined using [3H]CGS-21680 (10 nM) as radioligand


Bioorg Med Chem Lett 14: 4851-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.042
BindingDB Entry DOI: 10.7270/Q2GB24TK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185939
PNG
((2S,3S,4R,5R)-5-(6-(5-chloro-2-methoxybenzylamino)...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1CN)n1cnc2c(NCc3cc(Cl)ccc3OC)ncnc12
Show InChI InChI=1S/C20H24ClN7O4/c1-23-19(30)16-12(6-22)15(29)20(32-16)28-9-27-14-17(25-8-26-18(14)28)24-7-10-5-11(21)3-4-13(10)31-2/h3-5,8-9,12,15-16,20,29H,6-7,22H2,1-2H3,(H,23,30)(H,24,25,26)/t12-,15+,16-,20+/m0/s1
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7.20E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor Q167E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50134814
PNG
((2R,3R,4S,5S)-2-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES NC[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H21IN6O3/c19-11-3-1-2-10(4-11)6-21-16-14-17(23-8-22-16)25(9-24-14)18-15(27)12(5-20)13(7-26)28-18/h1-4,8-9,12-13,15,18,26-27H,5-7,20H2,(H,21,22,23)/t12-,13-,15-,18-/m1/s1
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9.50E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185936
PNG
((2R,3R,4S,5S)-2-(6-(5-chloro-2-methoxybenzylamino)...)
Show SMILES COc1ccc(Cl)cc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](CN)[C@H]1O
Show InChI InChI=1S/C19H23ClN6O4/c1-29-13-3-2-11(20)4-10(13)6-22-17-15-18(24-8-23-17)26(9-25-15)19-16(28)12(5-21)14(7-27)30-19/h2-4,8-9,12,14,16,19,27-28H,5-7,21H2,1H3,(H,22,23,24)/t12-,14-,16-,19-/m1/s1
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9.80E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94A mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185936
PNG
((2R,3R,4S,5S)-2-(6-(5-chloro-2-methoxybenzylamino)...)
Show SMILES COc1ccc(Cl)cc1CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](CN)[C@H]1O
Show InChI InChI=1S/C19H23ClN6O4/c1-29-13-3-2-11(20)4-10(13)6-22-17-15-18(24-8-23-17)26(9-25-15)19-16(28)12(5-21)14(7-27)30-19/h2-4,8-9,12,14,16,19,27-28H,5-7,21H2,1H3,(H,22,23,24)/t12-,14-,16-,19-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185934
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydr...)
Show SMILES NNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H13N7O4/c11-7-3-8(14-1-13-7)17(2-15-3)10-5(19)4(18)6(21-10)9(20)16-12/h1-2,4-6,10,18-19H,12H2,(H,16,20)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50185932
PNG
(CHEMBL382194 | N6-(3-iodobenzyl)-9-(3-deoxy-3-urei...)
Show SMILES NC(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H20IN7O4/c19-10-3-1-2-9(4-10)5-21-15-13-16(23-7-22-15)26(8-24-13)17-14(28)12(25-18(20)29)11(6-27)30-17/h1-4,7-8,11-12,14,17,27-28H,5-6H2,(H3,20,25,29)(H,21,22,23)/t11-,12-,14-,17-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells


J Med Chem 49: 2689-702 (2006)


Article DOI: 10.1021/jm050968b
BindingDB Entry DOI: 10.7270/Q24B323M
More data for this
Ligand-Target Pair
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