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Compile Data Set for Download or QSAR

Found 101 hits with Last Name = 'van poecke' and Initial = 's'   
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
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314845
PNG
(3'-(4-Chlorophenyl-1,2,3-triazol-1-yl)-3'-deoxy-be...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1n1cc(nn1)-c1ccc(Cl)cc1)n1cc(C=CBr)c(=O)[nH]c1=O |r,w:23.26|
Show InChI InChI=1S/C19H17BrClN5O4/c20-6-5-12-8-25(19(29)22-18(12)28)17-7-15(16(10-27)30-17)26-9-14(23-24-26)11-1-3-13(21)4-2-11/h1-6,8-9,15-17,27H,7,10H2,(H,22,28,29)/t15-,16+,17+/m0/s1
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12n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant mitochondrial thymidine kinase 2 using ATP as substrate by Lineweaver-Burk plotting


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314848
PNG
(3'-hexanoylamino-3'-deoxythymidine | CHEMBL1089836)
Show SMILES CCCCCC(=O)N[C@H]1C[C@@H](O[C@@H]1CO)n1cc(C)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C16H25N3O5/c1-3-4-5-6-13(21)17-11-7-14(24-12(11)9-20)19-8-10(2)15(22)18-16(19)23/h8,11-12,14,20H,3-7,9H2,1-2H3,(H,17,21)(H,18,22,23)/t11-,12+,14+/m0/s1
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150n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of thymidine kinase 2


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50359625
PNG
(CHEMBL1928435)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)c(=O)[nH]c1=S |r|
Show InChI InChI=1S/C18H18ClF3N4O3S2/c1-8-7-26(17(28)25-15(8)30)14-5-12(27)13(29-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,30)/t12-,13+,14-/m0/s1
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170n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314845
PNG
(3'-(4-Chlorophenyl-1,2,3-triazol-1-yl)-3'-deoxy-be...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1n1cc(nn1)-c1ccc(Cl)cc1)n1cc(C=CBr)c(=O)[nH]c1=O |r,w:23.26|
Show InChI InChI=1S/C19H17BrClN5O4/c20-6-5-12-8-25(19(29)22-18(12)28)17-7-15(16(10-27)30-17)26-9-14(23-24-26)11-1-3-13(21)4-2-11/h1-6,8-9,15-17,27H,7,10H2,(H,22,28,29)/t15-,16+,17+/m0/s1
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410n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human recombinant mitochondrial thymidine kinase 2 using thymidine as substrate by Lineweaver-Burk plotting


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50314839
PNG
(3'-(4-Chlorophenyl-1,2,3-triazol-1-yl)-3'-deoxy-be...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccc(Cl)cc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18ClN5O4/c1-10-7-23(18(27)20-17(10)26)16-6-14(15(9-25)28-16)24-8-13(21-22-24)11-2-4-12(19)5-3-11/h2-5,7-8,14-16,25H,6,9H2,1H3,(H,20,26,27)/t14-,15+,16+/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50359621
PNG
(CHEMBL1928431)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2nnnc2NCc2ccccc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H21N7O4/c1-11-9-24(18(28)20-16(11)27)15-7-13(14(10-26)29-15)25-17(21-22-23-25)19-8-12-5-3-2-4-6-12/h2-6,9,13-15,26H,7-8,10H2,1H3,(H,19,21,23)(H,20,27,28)/t13-,14+,15+/m0/s1
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2.30E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50314837
PNG
(3'-(4-Benzyl-1,2,3-triazol-1-yl)-3'-deoxy-beta-D-t...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(Cc3ccccc3)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C19H21N5O4/c1-12-9-23(19(27)20-18(12)26)17-8-15(16(11-25)28-17)24-10-14(21-22-24)7-13-5-3-2-4-6-13/h2-6,9-10,15-17,25H,7-8,11H2,1H3,(H,20,26,27)/t15-,16+,17+/m0/s1
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2.70E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50359618
PNG
(CHEMBL1928428)
Show SMILES Cc1cn([C@H]2C[C@H](NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18ClF3N4O5/c1-8-6-26(17(30)25-15(8)28)14-5-12(13(7-27)31-14)24-16(29)23-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,6,12-14,27H,5,7H2,1H3,(H2,23,24,29)(H,25,28,30)/t12-,13+,14+/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50314836
PNG
(3'-(4-Phenyl-1,2,3-triazol-1-yl)-3'-deoxythymidine...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccccc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H19N5O4/c1-11-8-22(18(26)19-17(11)25)16-7-14(15(10-24)27-16)23-9-13(20-21-23)12-5-3-2-4-6-12/h2-6,8-9,14-16,24H,7,10H2,1H3,(H,19,25,26)/t14-,15+,16+/m0/s1
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4.20E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50359627
PNG
(CHEMBL1253612)
Show SMILES Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8-/m0/s1
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6.00E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50359626
PNG
(CHEMBL1928436)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](Cn3cc(nn3)-c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18ClN5O4/c1-10-7-24(18(27)20-17(10)26)16-6-14(25)15(28-16)9-23-8-13(21-22-23)11-2-4-12(19)5-3-11/h2-5,7-8,14-16,25H,6,9H2,1H3,(H,20,26,27)/t14-,15+,16-/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50314850
PNG
(1-(4-chloro-3-(trifluoromethyl)phenyl)-3-((2S,3S,5...)
Show SMILES Cc1cn([C@H]2C[C@H](NC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18ClF3N4O4S/c1-8-6-26(17(29)25-15(8)28)14-5-12(13(7-27)30-14)24-16(31)23-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,6,12-14,27H,5,7H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14+/m0/s1
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9.90E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50118628
PNG
((R)-1-((R)-4-Azido-5-methylphosphate-tetrahydro-fu...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/p-2/t6-,7+,8+/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli NM554 by coupled spectrophotometric assay


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50206491
PNG
(1-beta-D-arabinofuranosyl-5-(2-bromovinyl)uracil |...)
Show SMILES OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n1cc(C=CBr)c(=O)[nH]c1=O |w:13.14|
Show InChI InChI=1S/C11H13BrN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/t6-,7-,8+,10-/m1/s1
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1.04E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of thymidine kinase 2


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50359622
PNG
(CHEMBL1928432)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18ClF3N4O4S/c1-8-7-26(17(29)25-15(8)28)14-5-12(27)13(30-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14+/m0/s1
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1.45E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50359619
PNG
(CHEMBL1928429)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccc(Cl)cc2)c(=O)[nH]c1=S |r|
Show InChI InChI=1S/C18H18ClN5O3S/c1-10-7-23(18(26)20-17(10)28)16-6-14(15(9-25)27-16)24-8-13(21-22-24)11-2-4-12(19)5-3-11/h2-5,7-8,14-16,25H,6,9H2,1H3,(H,20,26,28)/t14-,15+,16+/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223817
PNG
(5'-azido-5'-deoxy-alpha-D-thymidine | CHEMBL235305)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N5O4/c1-5-4-15(10(18)13-9(5)17)8-2-6(16)7(19-8)3-12-14-11/h4,6-8,16H,2-3H2,1H3,(H,13,17,18)/t6-,7+,8-/m0/s1
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2.65E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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2.80E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50359628
PNG
(CHEMBL1928437)
Show SMILES Cc1cn([C@@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccc(Cl)cc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18ClN5O4/c1-10-7-23(18(27)20-17(10)26)16-6-14(15(9-25)28-16)24-8-13(21-22-24)11-2-4-12(19)5-3-11/h2-5,7-8,14-16,25H,6,9H2,1H3,(H,20,26,27)/t14-,15+,16-/m0/s1
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3.50E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50359620
PNG
(CHEMBL1928430)
Show SMILES Cc1cn([C@H]2C[C@H](Nc3nnnn3-c3ccc(Cl)c(c3)C(F)(F)F)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H17ClF3N7O4/c1-8-6-28(17(32)24-15(8)31)14-5-12(13(7-30)33-14)23-16-25-26-27-29(16)9-2-3-11(19)10(4-9)18(20,21)22/h2-4,6,12-14,30H,5,7H2,1H3,(H,23,25,27)(H,24,31,32)/t12-,13+,14+/m0/s1
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4.50E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50359623
PNG
(CHEMBL1928433)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CNc3nnnn3-c3ccc(Cl)c(c3)C(F)(F)F)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H17ClF3N7O4/c1-8-7-28(17(32)24-15(8)31)14-5-12(30)13(33-14)6-23-16-25-26-27-29(16)9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,30H,5-6H2,1H3,(H,23,25,27)(H,24,31,32)/t12-,13+,14+/m0/s1
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7.30E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Homo sapiens (Human))
BDBM50359618
PNG
(CHEMBL1928428)
Show SMILES Cc1cn([C@H]2C[C@H](NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18ClF3N4O5/c1-8-6-26(17(30)25-15(8)28)14-5-12(13(7-27)31-14)24-16(29)23-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,6,12-14,27H,5,7H2,1H3,(H2,23,24,29)(H,25,28,30)/t12-,13+,14+/m0/s1
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9.50E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of human TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50359624
PNG
(CHEMBL1926703)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](Cn3cc(nn3)-c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18ClN5O4/c1-10-7-24(18(27)20-17(10)26)16-6-14(25)15(28-16)9-23-8-13(21-22-23)11-2-4-12(19)5-3-11/h2-5,7-8,14-16,25H,6,9H2,1H3,(H,20,26,27)/t14-,15+,16+/m0/s1
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2.01E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis


Bioorg Med Chem 19: 7603-11 (2011)


Article DOI: 10.1016/j.bmc.2011.10.021
BindingDB Entry DOI: 10.7270/Q2JH3MMD
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50153713
PNG
(3-(N-hydroxyformamido)propylphosphonic acid | 3-[F...)
Show SMILES ON(CCCP(O)(O)=O)C=O
Show InChI InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)
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n/an/a 30n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181153
PNG
(3-(N-hydroxyacetamido)propylphosphonic acid | 3-(N...)
Show SMILES CC(=O)N(O)CCCP(O)(O)=O
Show InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)
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n/an/a 30n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314845
PNG
(3'-(4-Chlorophenyl-1,2,3-triazol-1-yl)-3'-deoxy-be...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1n1cc(nn1)-c1ccc(Cl)cc1)n1cc(C=CBr)c(=O)[nH]c1=O |r,w:23.26|
Show InChI InChI=1S/C19H17BrClN5O4/c20-6-5-12-8-25(19(29)22-18(12)28)17-7-15(16(10-27)30-17)26-9-14(23-24-26)11-1-3-13(21)4-2-11/h1-6,8-9,15-17,27H,7,10H2,(H,22,28,29)/t15-,16+,17+/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintilla...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314840
PNG
(3'-Deoxy-3'-(4-(3,4-dichlorophenyl)-1,2,3-triazol-...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H17Cl2N5O4/c1-9-6-24(18(28)21-17(9)27)16-5-14(15(8-26)29-16)25-7-13(22-23-25)10-2-3-11(19)12(20)4-10/h2-4,6-7,14-16,26H,5,8H2,1H3,(H,21,27,28)/t14-,15+,16+/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintilla...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314839
PNG
(3'-(4-Chlorophenyl-1,2,3-triazol-1-yl)-3'-deoxy-be...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccc(Cl)cc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18ClN5O4/c1-10-7-23(18(27)20-17(10)26)16-6-14(15(9-25)28-16)24-8-13(21-22-24)11-2-4-12(19)5-3-11/h2-5,7-8,14-16,25H,6,9H2,1H3,(H,20,26,27)/t14-,15+,16+/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintilla...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181154
PNG
(1-(3,4-dichlorophenyl)-3-(N-hydroxyformamido)propy...)
Show SMILES ON(CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O)C=O
Show InChI InChI=1S/C10H12Cl2NO5P/c11-8-2-1-7(5-9(8)12)10(19(16,17)18)3-4-13(15)6-14/h1-2,5-6,10,15H,3-4H2,(H2,16,17,18)
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n/an/a 59n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181152
PNG
(1-(4-chlorophenyl)-3-(N-hydroxyacetamido)propylpho...)
Show SMILES CC(=O)N(O)CCC(c1ccc(Cl)cc1)P(O)(O)=O
Show InChI InChI=1S/C11H15ClNO5P/c1-8(14)13(15)7-6-11(19(16,17)18)9-2-4-10(12)5-3-9/h2-5,11,15H,6-7H2,1H3,(H2,16,17,18)
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n/an/a 99n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181148
PNG
(1-(3,4-dichlorophenyl)-3-(N-hydroxyacetamido)propy...)
Show SMILES CC(=O)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(O)(O)=O
Show InChI InChI=1S/C11H14Cl2NO5P/c1-7(15)14(16)5-4-11(20(17,18)19)8-2-3-9(12)10(13)6-8/h2-3,6,11,16H,4-5H2,1H3,(H2,17,18,19)
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n/an/a 119n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314838
PNG
(3'-(4-Cyclopentylmethyl-1,2,3-triazol-1-yl)-3'-deo...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(CC3CCCC3)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H25N5O4/c1-11-8-22(18(26)19-17(11)25)16-7-14(15(10-24)27-16)23-9-13(20-21-23)6-12-4-2-3-5-12/h8-9,12,14-16,24H,2-7,10H2,1H3,(H,19,25,26)/t14-,15+,16+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintilla...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314850
PNG
(1-(4-chloro-3-(trifluoromethyl)phenyl)-3-((2S,3S,5...)
Show SMILES Cc1cn([C@H]2C[C@H](NC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18ClF3N4O4S/c1-8-6-26(17(29)25-15(8)28)14-5-12(13(7-27)30-14)24-16(31)23-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,6,12-14,27H,5,7H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintilla...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181150
PNG
(3-(N-hydroxyformamido)-1-(4-methoxyphenyl)propylph...)
Show SMILES COc1ccc(cc1)C(CCN(O)C=O)P(O)(O)=O
Show InChI InChI=1S/C11H16NO6P/c1-18-10-4-2-9(3-5-10)11(19(15,16)17)6-7-12(14)8-13/h2-5,8,11,14H,6-7H2,1H3,(H2,15,16,17)
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n/an/a 156n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314835
PNG
(3'-(4-Butyl-1,2,3-triazol-1-yl)-3'-deoxy-beta-D-th...)
Show SMILES CCCCc1cn(nn1)[C@H]1C[C@@H](O[C@@H]1CO)n1cc(C)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C16H23N5O4/c1-3-4-5-11-8-21(19-18-11)12-6-14(25-13(12)9-22)20-7-10(2)15(23)17-16(20)24/h7-8,12-14,22H,3-6,9H2,1-2H3,(H,17,23,24)/t12-,13+,14+/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintilla...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314844
PNG
(3'-Deoxy-3'-(4-phenyl-1,2,3-triazol-1-yl)-beta-(E)...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1n1cc(nn1)-c1ccccc1)n1cc(C=CBr)c(=O)[nH]c1=O |r,w:22.25|
Show InChI InChI=1S/C19H18BrN5O4/c20-7-6-13-9-24(19(28)21-18(13)27)17-8-15(16(11-26)29-17)25-10-14(22-23-25)12-4-2-1-3-5-12/h1-7,9-10,15-17,26H,8,11H2,(H,21,27,28)/t15-,16+,17+/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintilla...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314837
PNG
(3'-(4-Benzyl-1,2,3-triazol-1-yl)-3'-deoxy-beta-D-t...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(Cc3ccccc3)nn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C19H21N5O4/c1-12-9-23(19(27)20-18(12)26)17-8-15(16(11-25)28-17)24-10-14(21-22-24)7-13-5-3-2-4-6-13/h2-6,9-10,15-17,25H,7-8,11H2,1H3,(H,20,26,27)/t15-,16+,17+/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintilla...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181147
PNG
(3-(N-hydroxyacetamido)-1-phenylpropylphosphonic ac...)
Show SMILES CC(=O)N(O)CCC(c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C11H16NO5P/c1-9(13)12(14)8-7-11(18(15,16)17)10-5-3-2-4-6-10/h2-6,11,14H,7-8H2,1H3,(H2,15,16,17)
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n/an/a 311n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314836
PNG
(3'-(4-Phenyl-1,2,3-triazol-1-yl)-3'-deoxythymidine...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccccc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H19N5O4/c1-11-8-22(18(26)19-17(11)25)16-7-14(15(10-24)27-16)23-9-13(20-21-23)12-5-3-2-4-6-12/h2-6,8-9,14-16,24H,7,10H2,1H3,(H,19,25,26)/t14-,15+,16+/m0/s1
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n/an/a 320n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintilla...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181149
PNG
(3-(N-hydroxyacetamido)-1-p-tolylpropylphosphonic a...)
Show SMILES CC(=O)N(O)CCC(c1ccc(C)cc1)P(O)(O)=O
Show InChI InChI=1S/C12H18NO5P/c1-9-3-5-11(6-4-9)12(19(16,17)18)7-8-13(15)10(2)14/h3-6,12,15H,7-8H2,1-2H3,(H2,16,17,18)
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n/an/a 396n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314849
PNG
(CHEMBL1091872 | N-methyl-4-((8-(5-methyl-2,4-dioxo...)
Show SMILES CNC(=O)c1ccc(cc1)C(OCCCCCCCCn1cc(C)c(=O)[nH]c1=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C34H39N3O4/c1-26-25-37(33(40)36-31(26)38)23-13-5-3-4-6-14-24-41-34(28-15-9-7-10-16-28,29-17-11-8-12-18-29)30-21-19-27(20-22-30)32(39)35-2/h7-12,15-22,25H,3-6,13-14,23-24H2,1-2H3,(H,35,39)(H,36,38,40)
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n/an/a 400n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of thymidine kinase 2


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50181151
PNG
(3-(N-hydroxyacetamido)-1-(4-methoxyphenyl)propylph...)
Show SMILES COc1ccc(cc1)C(CCN(O)C(C)=O)P(O)(O)=O
Show InChI InChI=1S/C12H18NO6P/c1-9(14)13(15)8-7-12(20(16,17)18)10-3-5-11(19-2)6-4-10/h3-6,12,15H,7-8H2,1-2H3,(H2,16,17,18)
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n/an/a 459n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DXR


Bioorg Med Chem Lett 16: 1888-91 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.082
BindingDB Entry DOI: 10.7270/Q2FJ2GB6
More data for this
Ligand-Target Pair
Deoxynucleoside kinase


(Drosophila melanogaster)
BDBM50314845
PNG
(3'-(4-Chlorophenyl-1,2,3-triazol-1-yl)-3'-deoxy-be...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1n1cc(nn1)-c1ccc(Cl)cc1)n1cc(C=CBr)c(=O)[nH]c1=O |r,w:23.26|
Show InChI InChI=1S/C19H17BrClN5O4/c20-6-5-12-8-25(19(29)22-18(12)28)17-7-15(16(10-27)30-17)26-9-14(23-24-26)11-1-3-13(21)4-2-11/h1-6,8-9,15-17,27H,7,10H2,(H,22,28,29)/t15-,16+,17+/m0/s1
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n/an/a 460n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins ...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Deoxynucleoside kinase


(Drosophila melanogaster)
BDBM50314840
PNG
(3'-Deoxy-3'-(4-(3,4-dichlorophenyl)-1,2,3-triazol-...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H17Cl2N5O4/c1-9-6-24(18(28)21-17(9)27)16-5-14(15(8-26)29-16)25-7-13(22-23-25)10-2-3-11(19)12(20)4-10/h2-4,6-7,14-16,26H,5,8H2,1H3,(H,21,27,28)/t14-,15+,16+/m0/s1
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n/an/a 990n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins ...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314842
PNG
(3'-Deoxy-3'-(5-phenyl-1,2,3-triazol-1-yl)-beta-D-t...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2nncc2-c2ccccc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H19N5O4/c1-11-9-22(18(26)20-17(11)25)16-7-13(15(10-24)27-16)23-14(8-19-21-23)12-5-3-2-4-6-12/h2-6,8-9,13,15-16,24H,7,10H2,1H3,(H,20,25,26)/t13-,15+,16+/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintilla...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50314841
PNG
(3'-(4-(2-Pyridine)-1,2,3-triazole-1-yl)-2'-deoxyth...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccccn2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H18N6O4/c1-10-7-22(17(26)19-16(10)25)15-6-13(14(9-24)27-15)23-8-12(20-21-23)11-4-2-3-5-18-11/h2-5,7-8,13-15,24H,6,9H2,1H3,(H,19,25,26)/t13-,14+,15+/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintilla...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50118490
PNG
(1-[(Z)-4-(triphenylmethoxy)-2-butenyl]thymine | 5-...)
Show SMILES Cc1cn(C\C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H26N2O3/c1-22-21-30(27(32)29-26(22)31)19-11-12-20-33-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-18,21H,19-20H2,1H3,(H,29,31,32)/b12-11-
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n/an/a 1.50E+3n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of thymidine kinase 2


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Deoxynucleoside kinase


(Drosophila melanogaster)
BDBM50314839
PNG
(3'-(4-Chlorophenyl-1,2,3-triazol-1-yl)-3'-deoxy-be...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccc(Cl)cc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H18ClN5O4/c1-10-7-23(18(27)20-17(10)26)16-6-14(15(9-25)28-16)24-8-13(21-22-24)11-2-4-12(19)5-3-11/h2-5,7-8,14-16,25H,6,9H2,1H3,(H,20,26,27)/t14-,15+,16+/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins ...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Deoxynucleoside kinase


(Drosophila melanogaster)
BDBM50314836
PNG
(3'-(4-Phenyl-1,2,3-triazol-1-yl)-3'-deoxythymidine...)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)n2cc(nn2)-c2ccccc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C18H19N5O4/c1-11-8-22(18(26)19-17(11)25)16-7-14(15(10-24)27-16)23-9-13(20-21-23)12-5-3-2-4-6-12/h2-6,8-9,14-16,24H,7,10H2,1H3,(H,19,25,26)/t14-,15+,16+/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins ...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
Deoxynucleoside kinase


(Drosophila melanogaster)
BDBM50314844
PNG
(3'-Deoxy-3'-(4-phenyl-1,2,3-triazol-1-yl)-beta-(E)...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1n1cc(nn1)-c1ccccc1)n1cc(C=CBr)c(=O)[nH]c1=O |r,w:22.25|
Show InChI InChI=1S/C19H18BrN5O4/c20-7-6-13-9-24(19(28)21-18(13)27)17-8-15(16(11-26)29-17)25-10-14(22-23-25)12-4-2-1-3-5-12/h1-7,9-10,15-17,26H,8,11H2,(H,21,27,28)/t15-,16+,17+/m0/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins ...


J Med Chem 53: 2902-12 (2010)


Article DOI: 10.1021/jm901532h
BindingDB Entry DOI: 10.7270/Q26D5T47
More data for this
Ligand-Target Pair
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