Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50035438 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM23617
((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 | PDB
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| PDB
Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50366947
(BDBM50413737 | CHEMBL512162 | CHEMBL610941)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(I)cc3)ncnc12 |r| Show InChI InChI=1S/C17H17IN4O4S/c18-10-3-1-9(2-4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m1/s1 | PDB
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| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM23620
(2-({6-[bis(2-hydroxyethyl)amino]-4,8-bis(piperidin...)Show SMILES OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO Show InChI InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 | PDB
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| 8.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50366949
(BDBM50413728 | CHEMBL418496 | CHEMBL611841)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(F)cc3)ncnc12 |r| Show InChI InChI=1S/C17H17FN4O4S/c18-10-3-1-9(2-4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m1/s1 | PDB
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| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50366954
(BDBM50413734 | CHEMBL430946 | CHEMBL608592)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(Br)cc3)ncnc12 |r| Show InChI InChI=1S/C17H17BrN4O4S/c18-10-3-1-9(2-4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m1/s1 | PDB
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| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50366948
(BDBM50413727 | CHEMBL517945 | CHEMBL611842)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3cccc(F)c3)ncnc12 |r| Show InChI InChI=1S/C17H17FN4O4S/c18-10-3-1-2-9(4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m1/s1 | PDB
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PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50366946
(BDBM50413736 | CHEMBL473492 | CHEMBL610938)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3cccc(I)c3)ncnc12 |r| Show InChI InChI=1S/C17H17IN4O4S/c18-10-3-1-2-9(4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m1/s1 | PDB
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| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50366955
(BDBM50413731 | CHEMBL610357 | CHEMBL61387)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(Cl)cc3)ncnc12 |r| Show InChI InChI=1S/C17H17ClN4O4S/c18-10-3-1-9(2-4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m1/s1 | PDB
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PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50366953
(BDBM50413735 | CHEMBL516202 | CHEMBL611529)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccccc3I)ncnc12 |r| Show InChI InChI=1S/C17H17IN4O4S/c18-10-4-2-1-3-9(10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m1/s1 | PDB
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PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50366956
(BDBM50413730 | CHEMBL464810 | CHEMBL610940)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3cccc(Cl)c3)ncnc12 |r| Show InChI InChI=1S/C17H17ClN4O4S/c18-10-3-1-2-9(4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m1/s1 | PDB
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| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50366951
(BDBM50413726 | CHEMBL60735 | CHEMBL610654)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccccc3F)ncnc12 |r| Show InChI InChI=1S/C17H17FN4O4S/c18-10-4-2-1-3-9(10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m1/s1 | PDB
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50366957
(BDBM50413733 | CHEMBL475104 | CHEMBL611849)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3cccc(Br)c3)ncnc12 |r| Show InChI InChI=1S/C17H17BrN4O4S/c18-10-3-1-2-9(4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m1/s1 | PDB
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PubMed
| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50366950
(BDBM50413729 | CHEMBL292374 | CHEMBL608593)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccccc3Cl)ncnc12 |r| Show InChI InChI=1S/C17H17ClN4O4S/c18-10-4-2-1-3-9(10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m1/s1 | PDB
Reactome pathway
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PubMed
| 99 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Equilibrative nucleoside transporter 1
(Homo sapiens (Human)) | BDBM50366952
(BDBM50413732 | CHEMBL475103 | CHEMBL611240)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccccc3Br)ncnc12 |r| Show InChI InChI=1S/C17H17BrN4O4S/c18-10-4-2-1-3-9(10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17?/m1/s1 | PDB
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PubMed
| 134 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
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