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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 380.4
BDBM50089698
Wt: 168.1
BDBM50089701
Wt: 291.2
BDBM50089703
Wt: 153.1
BDBM50089704
Wt: 224.1
BDBM50089705
Wt: 311.3
BDBM50089706
Wt: 419.4
BDBM50089708
Wt: 446.5
BDBM50105136
Wt: 409.6
BDBM50105142
Wt: 437.6
BDBM50105120
Wt: 406.4
BDBM50105122
Wt: 420.5
BDBM50105130
Wt: 312.2
BDBM108256
Wt: 220.2
BDBM50366635
Purchase
Wt: 428.4
BDBM50421414
Displayed 1 to 15 (of 36 total )  |  Next  |  Last  >>

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

Found 18 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A1


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



Inotek Pharmaceuticals Corporation

US Patent


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


US Patent US8609833 (2013)


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


(Trypanosoma brucei)
BDBM50089703
PNG
(CHEMBL29507 | N-[4-(3-Nitrooxy-propyl)-phenyl]-[1,...)
Show SMILES Nc1nc(N)nc(Nc2ccc(CCO[N+]([O-])=O)cc2)n1
Show InChI InChI=1S/C11H13N7O3/c12-9-15-10(13)17-11(16-9)14-8-3-1-7(2-4-8)5-6-21-18(19)20/h1-4H,5-6H2,(H5,12,13,14,15,16,17)
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200n/an/an/an/an/an/an/an/a



Universit£ de Toulouse III

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(00)00233-x
BindingDB Entry DOI: 10.7270/Q2HQ40DD
More data for this
Ligand-Target Pair
Adenosine receptor A3


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



Inotek Pharmaceuticals Corporation

US Patent


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


US Patent US8609833 (2013)


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


(Trypanosoma brucei)
BDBM50105120
PNG
(CHEMBL542932 | N-{3-[12-(3-Amino-propylamino)-dode...)
Show SMILES CNc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1
Show InChI InChI=1S/C22H47N9/c1-25-21-29-20(24)30-22(31-21)28-19-13-18-27-16-11-9-7-5-3-2-4-6-8-10-15-26-17-12-14-23/h26-27H,2-19,23H2,1H3,(H4,24,25,28,29,30,31)
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410n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei


J Med Chem 44: 3440-52 (2001)


Article DOI: 10.1021/jm010854+
BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)
BDBM50089708
PNG
(2-(acetylamino)-N-{4-[(4,6-diamino-1,3,5-triazin-2...)
Show SMILES CC(=O)NC(C(=O)Nc1ccc(Nc2nc(N)nc(N)n2)cc1)C(C)(C)SN=O
Show InChI InChI=1S/C16H21N9O3S/c1-8(26)19-11(16(2,3)29-25-28)12(27)20-9-4-6-10(7-5-9)21-15-23-13(17)22-14(18)24-15/h4-7,11H,1-3H3,(H,19,26)(H,20,27)(H5,17,18,21,22,23,24)
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580n/an/an/an/an/an/an/an/a



Universit£ de Toulouse III

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(00)00233-x
BindingDB Entry DOI: 10.7270/Q2HQ40DD
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)
BDBM50089698
PNG
(2-(acetylamino)-N-[2-(6-amino-9H-purin-9-yl)ethyl]...)
Show SMILES CC(=O)NC(C(=O)NCCn1cnc2c(N)ncnc12)C(C)(C)SN=O
Show InChI InChI=1S/C14H20N8O3S/c1-8(23)20-10(14(2,3)26-21-25)13(24)16-4-5-22-7-19-9-11(15)17-6-18-12(9)22/h6-7,10H,4-5H2,1-3H3,(H,16,24)(H,20,23)(H2,15,17,18)
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620n/an/an/an/an/an/an/an/a



Universit£ de Toulouse III

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(00)00233-x
BindingDB Entry DOI: 10.7270/Q2HQ40DD
More data for this
Ligand-Target Pair
Adenosine receptor A2


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



Inotek Pharmaceuticals Corporation

US Patent


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


US Patent US8609833 (2013)


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


(Trypanosoma brucei)
BDBM50089705
PNG
(9-(2-Nitrooxy-ethyl)-9H-purin-6-ylamine | CHEMBL26...)
Show SMILES Nc1ncnc2n(CCO[N+]([O-])=O)cnc12
Show InChI InChI=1S/C7H8N6O3/c8-6-5-7(10-3-9-6)12(4-11-5)1-2-16-13(14)15/h3-4H,1-2H2,(H2,8,9,10)
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1.90E+3n/an/an/an/an/an/an/an/a



Universit£ de Toulouse III

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(00)00233-x
BindingDB Entry DOI: 10.7270/Q2HQ40DD
More data for this
Ligand-Target Pair
Adenosine transporter 1


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



Universit£ de Toulouse III

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(00)00233-x
BindingDB Entry DOI: 10.7270/Q2HQ40DD
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)
BDBM50105142
PNG
(CHEMBL554895 | N-{3-[9-(3-Amino-propylamino)-nonyl...)
Show SMILES CNc1nc(NC)nc(NCCCNCCCCCCCCCNCCCN)n1
Show InChI InChI=1S/C20H43N9/c1-22-18-27-19(23-2)29-20(28-18)26-17-11-16-25-14-9-7-5-3-4-6-8-13-24-15-10-12-21/h24-25H,3-17,21H2,1-2H3,(H3,22,23,26,27,28,29)
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1.70E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei


J Med Chem 44: 3440-52 (2001)


Article DOI: 10.1021/jm010854+
BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)
BDBM50421414
PNG
(CYMELARSEN | Cymelarsan)
Show SMILES NCCS[As](SCCN)c1ccc(Nc2nc(N)nc(N)n2)cc1
Show InChI InChI=1S/C13H21AsN8S2/c15-5-7-23-14(24-8-6-16)9-1-3-10(4-2-9)19-13-21-11(17)20-12(18)22-13/h1-4H,5-8,15-16H2,(H5,17,18,19,20,21,22)
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2.29E+4n/an/an/an/an/an/an/an/a



Universit£ de Toulouse III

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(00)00233-x
BindingDB Entry DOI: 10.7270/Q2HQ40DD
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)
BDBM50105136
PNG
(CHEMBL552613 | N2-(3-[2-(3-[(4,6-Diamino-1,3,5-tri...)
Show SMILES Nc1nc(N)nc(NCCCNC2CCCCC2NCCCNc2nc(N)nc(N)n2)n1
Show InChI InChI=1S/C18H34N14/c19-13-27-14(20)30-17(29-13)25-9-3-7-23-11-5-1-2-6-12(11)24-8-4-10-26-18-31-15(21)28-16(22)32-18/h11-12,23-24H,1-10H2,(H5,19,20,25,27,29,30)(H5,21,22,26,28,31,32)
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5.50E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei


J Med Chem 44: 3440-52 (2001)


Article DOI: 10.1021/jm010854+
BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)
BDBM50105130
PNG
(CHEMBL543639 | N2-(3-[4-(3-[(4,6-Diamino-1,3,5-tri...)
Show SMILES Nc1nc(N)nc(NCCCNCCCCNCCCNc2nc(N)nc(N)n2)n1
Show InChI InChI=1S/C16H32N14/c17-11-25-12(18)28-15(27-11)23-9-3-7-21-5-1-2-6-22-8-4-10-24-16-29-13(19)26-14(20)30-16/h21-22H,1-10H2,(H5,17,18,23,25,27,28)(H5,19,20,24,26,29,30)
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7.20E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei


J Med Chem 44: 3440-52 (2001)


Article DOI: 10.1021/jm010854+
BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)
BDBM50089701
PNG
(5,7-Diamino-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ol...)
Show SMILES Nc1nc(N)c2[n+]([O-])onc2n1
Show InChI InChI=1S/C4H4N6O2/c5-2-1-3(8-4(6)7-2)9-12-10(1)11/h(H4,5,6,7,8,9)
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1.17E+5n/an/an/an/an/an/an/an/a



Universit£ de Toulouse III

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(00)00233-x
BindingDB Entry DOI: 10.7270/Q2HQ40DD
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)
BDBM50105122
PNG
(CHEMBL554860 | N2-(3-[2-(3-[(4,6-Diamino-1,3,5-tri...)
Show SMILES CC(CNCCCNc1nc(N)nc(N)n1)NCCCNc1nc(N)nc(N)n1
Show InChI InChI=1S/C15H30N14/c1-9(21-5-3-7-23-15-28-12(18)25-13(19)29-15)8-20-4-2-6-22-14-26-10(16)24-11(17)27-14/h9,20-21H,2-8H2,1H3,(H5,16,17,22,24,26,27)(H5,18,19,23,25,28,29)
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1.63E+5n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei


J Med Chem 44: 3440-52 (2001)


Article DOI: 10.1021/jm010854+
BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)
BDBM50089706
PNG
(2-(acetylamino)-N-(6-aminopyridin-3-yl)-3-methyl-3...)
Show SMILES CC(=O)NC(C(=O)Nc1ccc(N)nc1)C(C)(C)SN=O
Show InChI InChI=1S/C12H17N5O3S/c1-7(18)15-10(12(2,3)21-17-20)11(19)16-8-4-5-9(13)14-6-8/h4-6,10H,1-3H3,(H2,13,14)(H,15,18)(H,16,19)
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4.04E+5n/an/an/an/an/an/an/an/a



Universit£ de Toulouse III

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(00)00233-x
BindingDB Entry DOI: 10.7270/Q2HQ40DD
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)
BDBM50089704
PNG
(CHEMBL25961 | nitrooxymethyl-benzene)
Show SMILES [O-][N+](=O)OCc1ccccc1
Show InChI InChI=1S/C7H7NO3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
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>1.00E+6n/an/an/an/an/an/an/an/a



Universit£ de Toulouse III

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(00)00233-x
BindingDB Entry DOI: 10.7270/Q2HQ40DD
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)
BDBM50366635
PNG
(CHEMBL73188)
Show SMILES CC(=O)N[C@@H](C(O)=O)C(C)(C)SN=O
Show InChI InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m0/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



Universit£ de Toulouse III

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(00)00233-x
BindingDB Entry DOI: 10.7270/Q2HQ40DD
More data for this
Ligand-Target Pair