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Compile Data Set for Download or QSAR

Found 30 hits Enz. Inhib. hit(s) with all data for entry = 50035325   
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
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132296
PNG
(5-Bromo-1-((2R,5R)-5-methyl-tetrahydro-furan-2-yl)...)
Show SMILES C[C@@H]1CC[C@@H](O1)n1cc(Br)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11BrN2O3/c1-5-2-3-7(15-5)12-4-6(10)8(13)11-9(12)14/h4-5,7H,2-3H2,1H3,(H,11,13,14)/t5-,7-/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132305
PNG
(1-((2R,4S,5R)-5-(azidomethyl)-4-hydroxy-tetrahydro...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O |r|
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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7.00E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
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
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132297
PNG
(1-((2R,4S,5R)-5-(aminomethyl)-4-hydroxy-tetrahydro...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50118625
PNG
((R)-1-((R)-3-Chloro-4-hydroxy-5-methylphosphate-te...)
Show SMILES Cc1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2Cl)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14ClN2O8P/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t5-,6-,7-,9-/m1/s1
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1.90E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O |c:6,8|
Show InChI InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
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2.70E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132287
PNG
(1-((2R,4S,5R)-4-fluoro-5-(hydroxymethyl)tetrahydro...)
Show SMILES Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/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
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
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
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132304
PNG
((R)-5-Benzyl-1-((4S,5R)-4-hydroxy-5-methylphosphat...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc(Cc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H19N2O8P/c19-12-7-14(26-13(12)9-25-27(22,23)24)18-8-11(15(20)17-16(18)21)6-10-4-2-1-3-5-10/h1-5,8,12-14,19H,6-7,9H2,(H,17,20,21)(H2,22,23,24)/p-2/t12-,13+,14+/m0/s1
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2.80E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50366828
PNG
(CHEMBL1236157)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12+,14+,15+,19+/m0/s1
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3.00E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPKmt) in Mycobacterium tuberculosis using HPLC chromatography test


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50118623
PNG
((R)-1-((R)-3-Fluoro-4-hydroxy-5-methylphosphate-te...)
Show SMILES Cc1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14FN2O8P/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t5-,6-,7-,9-/m1/s1
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4.30E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50118627
PNG
((R)-1-((R)-4-Amino-3-hydroxy-5-methylphosphate-tet...)
Show SMILES Cc1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](N)[C@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)15)9-7(14)6(11)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3,11H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t5-,6-,7-,9-/m1/s1
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4.50E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132307
PNG
(CHEMBL322925 | N-[(2R,5R)-3-Hydroxy-5-(5-methyl-2,...)
Show SMILES CC(=O)NC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H17N3O5/c1-6-5-15(12(19)14-11(6)18)10-3-8(17)9(20-10)4-13-7(2)16/h5,8-10,17H,3-4H2,1-2H3,(H,13,16)(H,14,18,19)/t8-,9+,10+/m0/s1
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9.00E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132298
PNG
(1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahyd...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
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9.70E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132286
PNG
((R)-5-Hydroxymethyl-1-((4S,5R)-4-hydroxy-5-methylp...)
Show SMILES OCc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1
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1.10E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50118624
PNG
((R)-1-((R)-3-Amino-4-hydroxy-5-methylphosphate-tet...)
Show SMILES Cc1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2N)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3,11H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t5-,6-,7-,9-/m1/s1
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1.20E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132306
PNG
(1-((2R,5R)-3-Fluoro-4-hydroxy-5-hydroxymethyl-tetr...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6-,7-,9-/m1/s1
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1.22E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132288
PNG
((R)-5-Furan-2-yl-1-((4S,5R)-4-hydroxy-5-methylphos...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc(-c2ccco2)c(=O)[nH]c1=O
Show InChI InChI=1S/C13H15N2O9P/c16-8-4-11(24-10(8)6-23-25(19,20)21)15-5-7(9-2-1-3-22-9)12(17)14-13(15)18/h1-3,5,8,10-11,16H,4,6H2,(H,14,17,18)(H2,19,20,21)/p-2/t8-,10+,11+/m0/s1
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1.40E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132290
PNG
(CHEMBL320200 | N-[(2S,5R)-4-Hydroxy-2-hydroxymethy...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=C(N)N)[C@H]2O)c(=O)[nH]c1=O |wU:4.3,6.6,wD:9.9,14.15,(12.72,-.05,;12.72,-1.59,;11.39,-2.36,;11.39,-3.9,;10.06,-4.67,;8.66,-4.04,;7.64,-5.19,;6.1,-5.04,;5.47,-3.62,;8.41,-6.53,;7.8,-7.94,;6.26,-8.1,;5.35,-6.87,;5.63,-9.52,;9.92,-6.21,;11.07,-7.23,;12.72,-4.67,;12.72,-6.21,;14.05,-3.9,;14.05,-2.36,;15.41,-1.59,)|
Show InChI InChI=1S/C11H17N5O5/c1-4-2-16(11(20)15-8(4)19)9-7(18)6(14-10(12)13)5(3-17)21-9/h2,5-7,9,17-18H,3H2,1H3,(H4,12,13,14)(H,15,19,20)/t5-,6-,7-,9-/m1/s1
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1.40E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132293
PNG
((R)-1-((S)-5-Hydroxy-6-(R)-5-methylphosphate-tetra...)
Show SMILES Cc1cn([C@@H]2CO[C@H](COP([O-])([O-])=O)[C@@H](O)C2)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H17N2O8P/c1-6-3-13(11(16)12-10(6)15)7-2-8(14)9(20-4-7)5-21-22(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t7-,8-,9+/m0/s1
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1.50E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132294
PNG
(1-((2R,4S,5S)-4-amino-5-(hydroxymethyl)-tetrahydro...)
Show SMILES Cc1cn([C@H]2C[C@H](N)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
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2.30E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50118626
PNG
((R)-1-((R)-4-Amino-5-methylphosphate-tetrahydro-fu...)
Show SMILES Cc1cn([C@H]2C[C@H](N)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1
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2.35E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132291
PNG
(1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-t...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
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2.38E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132302
PNG
((R)-1-((4S,5R)-4-Hydroxy-5-methylphosphate-tetrahy...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc(-c2cccs2)c(=O)[nH]c1=O
Show InChI InChI=1S/C13H15N2O8PS/c16-8-4-11(23-9(8)6-22-24(19,20)21)15-5-7(10-2-1-3-25-10)12(17)14-13(15)18/h1-3,5,8-9,11,16H,4,6H2,(H,14,17,18)(H2,19,20,21)/p-2/t8-,9+,11+/m0/s1
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2.70E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132289
PNG
(1-((2R,5S)-4-Azido-3-hydroxy-5-iodomethyl-tetrahyd...)
Show SMILES Cc1cn([C@@H]2O[C@H](CI)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H12IN5O4/c1-4-3-16(10(19)13-8(4)18)9-7(17)6(14-15-12)5(2-11)20-9/h3,5-7,9,17H,2H2,1H3,(H,13,18,19)/t5-,6-,7-,9-/m1/s1
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4.90E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132299
PNG
(1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tet...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1
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5.21E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132295
PNG
(1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-tetrahydro...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1
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5.60E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=O |c:6,8|
Show InChI InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
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7.15E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL




Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132292
PNG
(5-Ethyl-1-((2R,5R)-4-hydroxy-5-hydroxymethyl-tetra...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
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1.14E+6n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132301
PNG
(1-((2R,5R)-4-Amino-3-hydroxy-5-methyl-tetrahydro-f...)
Show SMILES C[C@H]1O[C@H]([C@H](O)[C@@H]1N)n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H15N3O4/c1-4-3-13(10(16)12-8(4)15)9-7(14)6(11)5(2)17-9/h3,5-7,9,14H,11H2,1-2H3,(H,12,15,16)/t5-,6-,7-,9-/m1/s1
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1.90E+6n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair