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42 similar compounds to monomer 50222753

Compile data set for download or QSAR
Wt: 419.4
BDBM23617
Purchase
Wt: 478.4
BDBM50222739
Wt: 516.5
BDBM50222740
Wt: 462.4
BDBM50222741
Wt: 448.4
BDBM50222742
Wt: 502.5
BDBM50222743
Wt: 434.4
BDBM50222744
Purchase
Wt: 545.3
BDBM50222745
Wt: 490.5
BDBM50222746
Wt: 538.5
BDBM50222747
Wt: 476.4
BDBM50222748
Wt: 437.4
BDBM50222749
Wt: 504.5
BDBM50222750
Wt: 522.5
BDBM50222751
Wt: 524.5
BDBM50222752
Displayed 1 to 15 (of 42 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 26 hits for monomerid = 23617,50222739,50222740,50222741,50222742,50222743,50222744,50222745,50222746,50222747,50222748,50222749,50222750,50222751,50222752   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM23617
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophe...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)ncnc12
Show InChI InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
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0.430 -12.6 7.60n/an/an/an/a7.422



University of Tennessee Health Science Center



Assay Description
The compounds were tested to determine their ENT1 nucleoside transporter binding ability by a flow cytometric assay using human leukemia K562 cells i...


J Med Chem 50: 3906-20 (2007)


Article DOI: 10.1021/jm070311l
BindingDB Entry DOI: 10.7270/Q2XK8CVN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM23617
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophe...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)ncnc12
Show InChI InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Binding affinity to human ENT1 assessed as [3H]uridine uptake by flow cytometry


Bioorg Med Chem Lett 19: 917-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.112
BindingDB Entry DOI: 10.7270/Q2K07440
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM23617
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophe...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)ncnc12
Show InChI InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM23617
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophe...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)ncnc12
Show InChI InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Displacement of 5-(SAENTA)-X8-fluorescein from human ENT1 transporter in human K562 cells


Bioorg Med Chem 16: 3848-65 (2008)


Article DOI: 10.1016/j.bmc.2008.01.044
BindingDB Entry DOI: 10.7270/Q2GM8866
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM23617
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophe...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)ncnc12
Show InChI InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter


Bioorg Med Chem Lett 14: 2257-60 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.016
BindingDB Entry DOI: 10.7270/Q2NK3FKH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM23617
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophe...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)ncnc12
Show InChI InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Nucleoside transporter es-type by facile competitive binding flow cytometric assay using the human K562 chronic ...


J Med Chem 46: 831-7 (2003)


Article DOI: 10.1021/jm020405p
BindingDB Entry DOI: 10.7270/Q21R6R8G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM23617
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophe...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)ncnc12
Show InChI InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
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0.708n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibition of human ENT1


Bioorg Med Chem Lett 19: 314-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.092
BindingDB Entry DOI: 10.7270/Q2H996F3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222744
PNG
((2R,3R,4S,5R)-2-(6-(4-nitrobenzylthio)-2-amino-9H-...)
Show SMILES Nc1nc(SCc2ccc(cc2)[N+]([O-])=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C17H18N6O6S/c18-17-20-14-11(19-7-22(14)16-13(26)12(25)10(5-24)29-16)15(21-17)30-6-8-1-3-9(4-2-8)23(27)28/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,18,20,21)/t10-,12-,13-,16-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222749
PNG
(2-fluoro-6-(4-nitrobenzylthio)-9-beta-D-ribofurano...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)nc(F)nc12
Show InChI InChI=1S/C17H16FN5O6S/c18-17-20-14-11(19-7-22(14)16-13(26)12(25)10(5-24)29-16)15(21-17)30-6-8-1-3-9(4-2-8)23(27)28/h1-4,7,10,12-13,16,24-26H,5-6H2/t10-,12-,13-,16-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222745
PNG
(2-iodo-6-(4-nitrobenzylthio)-9-beta-D-ribofuranosy...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)nc(I)nc12
Show InChI InChI=1S/C17H16IN5O6S/c18-17-20-14-11(19-7-22(14)16-13(26)12(25)10(5-24)29-16)15(21-17)30-6-8-1-3-9(4-2-8)23(27)28/h1-4,7,10,12-13,16,24-26H,5-6H2/t10-,12-,13-,16-/m1/s1
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11n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222741
PNG
(2-ethylamino-6-(4-nitrobenzylthio)-9-beta-D-ribofu...)
Show SMILES CCNc1nc(SCc2ccc(cc2)[N+]([O-])=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C19H22N6O6S/c1-2-20-19-22-16-13(21-9-24(16)18-15(28)14(27)12(7-26)31-18)17(23-19)32-8-10-3-5-11(6-4-10)25(29)30/h3-6,9,12,14-15,18,26-28H,2,7-8H2,1H3,(H,20,22,23)/t12-,14-,15-,18-/m1/s1
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24n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222742
PNG
(2-methylamino-6-(4-nitrobenzylthio)-9-beta-D-ribof...)
Show SMILES CNc1nc(SCc2ccc(cc2)[N+]([O-])=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C18H20N6O6S/c1-19-18-21-15-12(20-8-23(15)17-14(27)13(26)11(6-25)30-17)16(22-18)31-7-9-2-4-10(5-3-9)24(28)29/h2-5,8,11,13-14,17,25-27H,6-7H2,1H3,(H,19,21,22)/t11-,13-,14-,17-/m1/s1
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24n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222748
PNG
(2-acetamido-6-(4-nitrobenzylthio)-9-beta-D-ribofur...)
Show SMILES CC(=O)Nc1nc(SCc2ccc(cc2)[N+]([O-])=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C19H20N6O7S/c1-9(27)21-19-22-16-13(20-8-24(16)18-15(29)14(28)12(6-26)32-18)17(23-19)33-7-10-2-4-11(5-3-10)25(30)31/h2-5,8,12,14-15,18,26,28-29H,6-7H2,1H3,(H,21,22,23,27)/t12-,14-,15-,18-/m1/s1
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34n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222739
PNG
(2-monoethanolamino-6-(4-nitrobenzylthio)-9-beta-D-...)
Show SMILES OCCNc1nc(SCc2ccc(cc2)[N+]([O-])=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C19H22N6O7S/c26-6-5-20-19-22-16-13(21-9-24(16)18-15(29)14(28)12(7-27)32-18)17(23-19)33-8-10-1-3-11(4-2-10)25(30)31/h1-4,9,12,14-15,18,26-29H,5-8H2,(H,20,22,23)/t12-,14-,15-,18-/m1/s1
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86n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222743
PNG
(2-cyclopentylamino-6-(4-nitrobenzylthio)-9-beta-D-...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)nc(NC3CCCC3)nc12
Show InChI InChI=1S/C22H26N6O6S/c29-9-15-17(30)18(31)21(34-15)27-11-23-16-19(27)25-22(24-13-3-1-2-4-13)26-20(16)35-10-12-5-7-14(8-6-12)28(32)33/h5-8,11,13,15,17-18,21,29-31H,1-4,9-10H2,(H,24,25,26)/t15-,17-,18-,21-/m1/s1
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125n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222751
PNG
(2-diethanolamino-6-(4-nitrobenzylthio)-9-beta-D-ri...)
Show SMILES OCCN(CCO)c1nc(SCc2ccc(cc2)[N+]([O-])=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C21H26N6O8S/c28-7-5-25(6-8-29)21-23-18-15(22-11-26(18)20-17(32)16(31)14(9-30)35-20)19(24-21)36-10-12-1-3-13(4-2-12)27(33)34/h1-4,11,14,16-17,20,28-32H,5-10H2/t14-,16-,17-,20-/m1/s1
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243n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222752
PNG
(2-benzylamino-6-(4-nitrobenzylthio)-9-beta-D-ribof...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)nc(NCc3ccccc3)nc12
Show InChI InChI=1S/C24H24N6O6S/c31-11-17-19(32)20(33)23(36-17)29-13-26-18-21(29)27-24(25-10-14-4-2-1-3-5-14)28-22(18)37-12-15-6-8-16(9-7-15)30(34)35/h1-9,13,17,19-20,23,31-33H,10-12H2,(H,25,27,28)/t17-,19-,20-,23-/m1/s1
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247n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222747
PNG
(2-benzamido-6-(4-nitrobenzylthio)-9-beta-D-ribofur...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)nc(NC(=O)c3ccccc3)nc12
Show InChI InChI=1S/C24H22N6O7S/c31-10-16-18(32)19(33)23(37-16)29-12-25-17-20(29)26-24(27-21(34)14-4-2-1-3-5-14)28-22(17)38-11-13-6-8-15(9-7-13)30(35)36/h1-9,12,16,18-19,23,31-33H,10-11H2,(H,26,27,28,34)/t16-,18-,19-,23-/m1/s1
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315n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222746
PNG
(2-butylamino-6-(4-nitrobenzylthio)-9-beta-D-ribofu...)
Show SMILES CCCCNc1nc(SCc2ccc(cc2)[N+]([O-])=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C21H26N6O6S/c1-2-3-8-22-21-24-18-15(23-11-26(18)20-17(30)16(29)14(9-28)33-20)19(25-21)34-10-12-4-6-13(7-5-12)27(31)32/h4-7,11,14,16-17,20,28-30H,2-3,8-10H2,1H3,(H,22,24,25)/t14-,16-,17-,20-/m1/s1
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325n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222750
PNG
(2-pentylamino-6-(4-nitrobenzylthio)-9-beta-D-ribof...)
Show SMILES CCCCCNc1nc(SCc2ccc(cc2)[N+]([O-])=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C22H28N6O6S/c1-2-3-4-9-23-22-25-19-16(24-12-27(19)21-18(31)17(30)15(10-29)34-21)20(26-22)35-11-13-5-7-14(8-6-13)28(32)33/h5-8,12,15,17-18,21,29-31H,2-4,9-11H2,1H3,(H,23,25,26)/t15-,17-,18-,21-/m1/s1
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357n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222740
PNG
(2-cyclohexylamino-6-(4-nitrobenzylthio)-9-beta-D-r...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)nc(NC3CCCCC3)nc12
Show InChI InChI=1S/C23H28N6O6S/c30-10-16-18(31)19(32)22(35-16)28-12-24-17-20(28)26-23(25-14-4-2-1-3-5-14)27-21(17)36-11-13-6-8-15(9-7-13)29(33)34/h6-9,12,14,16,18-19,22,30-32H,1-5,10-11H2,(H,25,26,27)/t16-,18-,19-,22-/m1/s1
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400n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of SAENTA-fluorescein from human ENT1 in K562 cells after 45 mins by flow cytometry


Bioorg Med Chem 15: 7726-37 (2007)


Article DOI: 10.1016/j.bmc.2007.08.058
BindingDB Entry DOI: 10.7270/Q26Q1WZD
More data for this
Ligand-Target Pair
Solute carrier family 28 member 3


(Homo sapiens (Human))
BDBM23617
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophe...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)ncnc12
Show InChI InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
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8.81E+4n/an/an/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter


Bioorg Med Chem Lett 19: 917-21 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.112
BindingDB Entry DOI: 10.7270/Q2K07440
More data for this
Ligand-Target Pair
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM23617
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophe...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)ncnc12
Show InChI InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
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n/an/a 8.51n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to ENT1 transporter


Bioorg Med Chem 16: 3848-65 (2008)


Article DOI: 10.1016/j.bmc.2008.01.044
BindingDB Entry DOI: 10.7270/Q2GM8866
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Equilibrative Nucleoside Transporter 1 (ENT1)


(Homo sapiens (Human))
BDBM50222744
PNG
((2R,3R,4S,5R)-2-(6-(4-nitrobenzylthio)-2-amino-9H-...)
Show SMILES Nc1nc(SCc2ccc(cc2)[N+]([O-])=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C17H18N6O6S/c18-17-20-14-11(19-7-22(14)16-13(26)12(25)10(5-24)29-16)15(21-17)30-6-8-1-3-9(4-2-8)23(27)28/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,18,20,21)/t10-,12-,13-,16-/m1/s1
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n/an/a 21.4n/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity to ENT1 transporter


Bioorg Med Chem 16: 3848-65 (2008)


Article DOI: 10.1016/j.bmc.2008.01.044
BindingDB Entry DOI: 10.7270/Q2GM8866
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM23617
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophe...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)ncnc12
Show InChI InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Universit£ degli Studi di Urbino Carlo Bo

Curated by ChEMBL


Assay Description
Inhibitory concentration against human Adenosine A3 receptor expressed in HEK293 cells using 0.1 nM [3H]AB-MECA


J Med Chem 48: 6887-96 (2005)


Article DOI: 10.1021/jm058018d
BindingDB Entry DOI: 10.7270/Q28C9X1X
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM23617
PNG
((2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(4-nitrophe...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+]([O-])=O)ncnc12
Show InChI InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
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n/an/a 7.50E+4n/an/an/an/an/an/a



The Netherlands Cancer Institute

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of 9-(2-phosphonomethoxyethyl)adenine(PMEA) efflux (PMEA: 1 uM) in MRP4-expressing HEK293 cells


Mol Pharmacol 63: 1094-103 (2003)


Article DOI: 10.1124/mol.63.5.1094
BindingDB Entry DOI: 10.7270/Q2KH0PMD
More data for this
Ligand-Target Pair