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Compile Data Set for Download or QSAR

Found 191 hits Enz. Inhib. hit(s) with Target = 'Thymidylate kinase' AND taxid = 83332   
Target
(Institution)
LigandTarget
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)
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
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
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Citation and Details
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
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


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332931
PNG
(1-[4-(1,1-Dioxo-1H-1lambda-6-naphtho[1,8-cd]isothi...)
Show SMILES Cc1cn(C\C=C\CN2c3cccc4cccc(c34)S2(=O)=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H17N3O4S/c1-13-12-21(19(24)20-18(13)23)10-2-3-11-22-15-8-4-6-14-7-5-9-16(17(14)15)27(22,25)26/h2-9,12H,10-11H2,1H3,(H,20,23,24)/b3-2+
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270n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332938
PNG
(5-Bromo-1-[4-(2,2-dioxo-4,5-dihydro-3H-2lambda-6-t...)
Show SMILES Brc1cn(C\C=C\CN2c3cccc4CCCN(c34)S2(=O)=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H17BrN4O4S/c18-13-11-20(17(24)19-16(13)23)8-1-2-9-21-14-7-3-5-12-6-4-10-22(15(12)14)27(21,25)26/h1-3,5,7,11H,4,6,8-10H2,(H,19,23,24)/b2-1+
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300n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332930
PNG
(5-methyl-1-(4-(2-oxobenzo[cd]indol-1(2H)-yl)but-2-...)
Show SMILES Cc1cn(C\C=C\CN2C(=O)c3cccc4cccc2c34)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H17N3O3/c1-13-12-22(20(26)21-18(13)24)10-2-3-11-23-16-9-5-7-14-6-4-8-15(17(14)16)19(23)25/h2-9,12H,10-11H2,1H3,(H,21,24,26)/b3-2+
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420n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332937
PNG
(1-[4-(2,2-Dioxo-4,5-dihydro-3H-2lambda-6-thia-1,2a...)
Show SMILES Cc1cn(C\C=C\CN2c3cccc4CCCN(c34)S2(=O)=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H20N4O4S/c1-13-12-20(18(24)19-17(13)23)9-2-3-10-21-15-8-4-6-14-7-5-11-22(16(14)15)27(21,25)26/h2-4,6,8,12H,5,7,9-11H2,1H3,(H,19,23,24)/b3-2+
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570n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223806
PNG
(CHEMBL392137 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
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
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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600n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332935
PNG
(CHEMBL1631395 | N-(1-(4-(5-methyl-2,4-dioxo-3,4-di...)
Show SMILES CC(=O)Nc1cc2CCCn3c2c(c1)n(C\C=C\Cn1cc(C)c(=O)[nH]c1=O)c3=O
Show InChI InChI=1S/C21H23N5O4/c1-13-12-24(20(29)23-19(13)28)7-3-4-8-25-17-11-16(22-14(2)27)10-15-6-5-9-26(18(15)17)21(25)30/h3-4,10-12H,5-9H2,1-2H3,(H,22,27)(H,23,28,29)/b4-3+
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930n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223787
PNG
(CHEMBL235088 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H18Cl2N4O4S/c1-8-7-23(17(26)22-15(8)25)14-5-12(24)13(27-14)6-20-16(28)21-9-2-3-10(18)11(19)4-9/h2-4,7,12-14,24H,5-6H2,1H3,(H2,20,21,28)(H,22,25,26)/t12-,13+,14-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223787
PNG
(CHEMBL235088 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H18Cl2N4O4S/c1-8-7-23(17(26)22-15(8)25)14-5-12(24)13(27-14)6-20-16(28)21-9-2-3-10(18)11(19)4-9/h2-4,7,12-14,24H,5-6H2,1H3,(H2,20,21,28)(H,22,25,26)/t12-,13+,14-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223795
PNG
(CHEMBL237381 | N-(3,4-dichlorophenyl)-N'-(5'-deoxy...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H18Cl2N4O5/c1-8-7-23(17(27)22-15(8)25)14-5-12(24)13(28-14)6-20-16(26)21-9-2-3-10(18)11(19)4-9/h2-4,7,12-14,24H,5-6H2,1H3,(H2,20,21,26)(H,22,25,27)/t12-,13+,14-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332932
PNG
(5-methyl-1-(4-(2-oxo-2,4,5,6-tetrahydro-1H-imidazo...)
Show SMILES Cc1cn(C\C=C\Cn2c3cccc4CCCn(c34)c2=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H20N4O3/c1-13-12-21(18(25)20-17(13)24)9-2-3-10-22-15-8-4-6-14-7-5-11-23(16(14)15)19(22)26/h2-4,6,8,12H,5,7,9-11H2,1H3,(H,20,24,25)/b3-2+
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1.16E+3n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223798
PNG
(CHEMBL391451 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H18ClF3N4O5/c1-8-7-26(17(30)25-15(8)28)14-5-12(27)13(31-14)6-23-16(29)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,29)(H,25,28,30)/t12-,13+,14-/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
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
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


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223815
PNG
(CHEMBL393932 | N-(3,4-dichlorophenethyl)-N'-(5'-de...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NCCc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H22Cl2N4O4S/c1-10-9-25(19(28)24-17(10)27)16-7-14(26)15(29-16)8-23-18(30)22-5-4-11-2-3-12(20)13(21)6-11/h2-3,6,9,14-16,26H,4-5,7-8H2,1H3,(H2,22,23,30)(H,24,27,28)/t14-,15+,16-/m0/s1
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2.20E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
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
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


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223813
PNG
(CHEMBL236973 | N-(3-trifluoromethyl-4-chlorophenyl...)
Show SMILES Cc1cn([C@@H]2CC[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H18ClF3N4O3S/c1-9-8-26(17(28)25-15(9)27)14-5-3-11(29-14)7-23-16(30)24-10-2-4-13(19)12(6-10)18(20,21)22/h2,4,6,8,11,14H,3,5,7H2,1H3,(H2,23,24,30)(H,25,27,28)/t11-,14-/m0/s1
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2.30E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332936
PNG
(1-(4-(8-amino-2-oxo-2,4,5,6-tetrahydro-1H-imidazo[...)
Show SMILES Cc1cn(C\C=C\Cn2c3cc(N)cc4CCCn(c34)c2=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H21N5O3/c1-12-11-22(18(26)21-17(12)25)6-2-3-7-23-15-10-14(20)9-13-5-4-8-24(16(13)15)19(23)27/h2-3,9-11H,4-8,20H2,1H3,(H,21,25,26)/b3-2+
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2.46E+3n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223801
PNG
(CHEMBL392953 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NCc3ccc(Cl)c(c3)C(F)(F)F)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H20ClF3N4O4S/c1-9-8-27(18(30)26-16(9)29)15-5-13(28)14(31-15)7-25-17(32)24-6-10-2-3-12(20)11(4-10)19(21,22)23/h2-4,8,13-15,28H,5-7H2,1H3,(H2,24,25,32)(H,26,29,30)/t13-,14+,15-/m0/s1
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2.60E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
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
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


Citation and Details
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
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


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223805
PNG
(CHEMBL442081 | N'-(4-chlorophenyl)-N-(5'-deoxy-alp...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)cc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19ClN4O4S/c1-9-8-22(17(25)21-15(9)24)14-6-12(23)13(26-14)7-19-16(27)20-11-4-2-10(18)3-5-11/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,13+,14-/m0/s1
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3.20E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50156570
PNG
(1-[3-aminomethyl-3-deoxy-2-O-,6-N-(thiocarbonyl)-b...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3CNC(=S)O[C@@H]23)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H15N3O5S/c1-5-3-15(11(18)14-9(5)17)10-8-6(7(4-16)19-10)2-13-12(21)20-8/h3,6-8,10,16H,2,4H2,1H3,(H,13,21)(H,14,17,18)/t6-,7-,8-,10-/m1/s1
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3.50E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50156570
PNG
(1-[3-aminomethyl-3-deoxy-2-O-,6-N-(thiocarbonyl)-b...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@H]3CNC(=S)O[C@@H]23)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H15N3O5S/c1-5-3-15(11(18)14-9(5)17)10-8-6(7(4-16)19-10)2-13-12(21)20-8/h3,6-8,10,16H,2,4H2,1H3,(H,13,21)(H,14,17,18)/t6-,7-,8-,10-/m1/s1
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3.50E+3n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase by enzyme-coupling based spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223819
PNG
(CHEMBL393394 | N-(3',5'-dideoxy-2',3'-didehydro-al...)
Show SMILES Cc1cn([C@H]2O[C@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)C=C2)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H16ClF3N4O3S/c1-9-8-26(17(28)25-15(9)27)14-5-3-11(29-14)7-23-16(30)24-10-2-4-13(19)12(6-10)18(20,21)22/h2-6,8,11,14H,7H2,1H3,(H2,23,24,30)(H,25,27,28)/t11-,14-/m0/s1
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3.80E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223799
PNG
(CHEMBL235056 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NCCc3ccccc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H24N4O4S/c1-12-11-23(19(26)22-17(12)25)16-9-14(24)15(27-16)10-21-18(28)20-8-7-13-5-3-2-4-6-13/h2-6,11,14-16,24H,7-10H2,1H3,(H2,20,21,28)(H,22,25,26)/t14-,15+,16-/m0/s1
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3.80E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
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
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


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332929
PNG
(((2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-di...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
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4.50E+3n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223793
PNG
(CHEMBL400409 | N-(benzhydryl)-N-(5'-deoxy-alpha-D-...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C24H26N4O4S/c1-15-14-28(24(31)27-22(15)30)20-12-18(29)19(32-20)13-25-23(33)26-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,18-21,29H,12-13H2,1H3,(H2,25,26,33)(H,27,30,31)/t18-,19+,20-/m0/s1
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4.90E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223789
PNG
(CHEMBL430363 | N-(3-chloro-4-trifluoromethylphenyl...)
Show SMILES Cc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H20ClF3N4O4S/c1-9-7-27(18(30)26-16(9)29)15-4-10(14(8-28)31-15)6-24-17(32)25-11-2-3-13(20)12(5-11)19(21,22)23/h2-3,5,7,10,14-15,28H,4,6,8H2,1H3,(H2,24,25,32)(H,26,29,30)/t10-,14-,15-/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50207303
PNG
(5-BROMO-2'-DEOXY URIDINE | 5-bromo-1-((2R,4S,5R)-4...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



CNRS

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant TMPK


Citation and Details
More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223804
PNG
(CHEMBL396133 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C31H26N4O9S/c1-14-13-35(30(41)34-27(14)39)26-11-22(38)25(43-26)12-32-29(45)33-15-2-5-19-18(8-15)28(40)44-31(19)20-6-3-16(36)9-23(20)42-24-10-17(37)4-7-21(24)31/h2-10,13,22,25-26,36-38H,11-12H2,1H3,(H2,32,33,45)(H,34,39,41)/t22-,25+,26-/m0/s1
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5.40E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223791
PNG
(CHEMBL236115 | N-benzyl-N'-(5'-deoxy-alpha-D-thymi...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NCc3ccccc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H22N4O4S/c1-11-10-22(18(25)21-16(11)24)15-7-13(23)14(26-15)9-20-17(27)19-8-12-5-3-2-4-6-12/h2-6,10,13-15,23H,7-9H2,1H3,(H2,19,20,27)(H,21,24,25)/t13-,14+,15-/m0/s1
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5.40E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332933
PNG
(CHEMBL1631396 | N-(1-(4-(5-methyl-2,4-dioxo-3,4-di...)
Show SMILES CC(=O)NC1Cc2cccc3n(C\C=C\Cn4cc(C)c(=O)[nH]c4=O)c(=O)n(C1)c23
Show InChI InChI=1S/C21H23N5O4/c1-13-11-24(20(29)23-19(13)28)8-3-4-9-25-17-7-5-6-15-10-16(22-14(2)27)12-26(18(15)17)21(25)30/h3-7,11,16H,8-10,12H2,1-2H3,(H,22,27)(H,23,28,29)/b4-3+
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5.80E+3n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Citation and Details
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
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


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50271448
PNG
(5-[5-Chloro-4-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-...)
Show SMILES OC(=O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
Show InChI InChI=1S/C15H15ClN2O4/c16-12-9-18(15(22)17-14(12)21)8-11-6-4-10(5-7-11)2-1-3-13(19)20/h4-7,9H,1-3,8H2,(H,19,20)(H,17,21,22)
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6.50E+3n/an/an/an/an/an/an/an/a



CNRS

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant TMPK


Citation and Details
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
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)

More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50332934
PNG
(1-(4-(5-amino-2-oxo-2,4,5,6-tetrahydro-1H-imidazo[...)
Show SMILES Cc1cn(C\C=C\Cn2c3cccc4CC(N)Cn(c34)c2=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H21N5O3/c1-12-10-22(18(26)21-17(12)25)7-2-3-8-23-15-6-4-5-13-9-14(20)11-24(16(13)15)19(23)27/h2-6,10,14H,7-9,11,20H2,1H3,(H,21,25,26)/b3-2+
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7.07E+3n/an/an/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis Thymidine monophosphate kinase by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223814
PNG
(CHEMBL235695 | N-benzoyl-N'-(5'-deoxy-alpha-D-thym...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H20N4O5S/c1-10-9-22(18(26)21-15(10)24)14-7-12(23)13(27-14)8-19-17(28)20-16(25)11-5-3-2-4-6-11/h2-6,9,12-14,23H,7-8H2,1H3,(H,21,24,26)(H2,19,20,25,28)/t12-,13+,14-/m0/s1
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7.20E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223811
PNG
(CHEMBL235686 | N-(3,4-dichlorophenyl)-N'-[(3'-deox...)
Show SMILES Cc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(Cl)c(Cl)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H20Cl2N4O4S/c1-9-7-24(18(27)23-16(9)26)15-4-10(14(8-25)28-15)6-21-17(29)22-11-2-3-12(19)13(20)5-11/h2-3,5,7,10,14-15,25H,4,6,8H2,1H3,(H2,21,22,29)(H,23,26,27)/t10-,14-,15-/m1/s1
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7.20E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223800
PNG
(CHEMBL393791 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1ccc(NC(=S)NC[C@H]2O[C@@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)cc1
Show InChI InChI=1S/C18H22N4O4S/c1-10-3-5-12(6-4-10)20-17(27)19-8-14-13(23)7-15(26-14)22-9-11(2)16(24)21-18(22)25/h3-6,9,13-15,23H,7-8H2,1-2H3,(H2,19,20,27)(H,21,24,25)/t13-,14+,15-/m0/s1
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7.80E+3n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
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
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


Citation and Details
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
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


Citation and Details
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
In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50246637
PNG
(5-chloro-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Cl)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



CNRS

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant TMPK


Citation and Details
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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50131916
PNG
(Phosphoric acid mono-[3-azidomethyl-5-(5-methyl-2,...)
Show SMILES Cc1cn([C@H]2C[C@H](CN=[N+]=[N-])[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H16N5O7P/c1-6-4-16(11(18)14-10(6)17)9-2-7(3-13-15-12)8(23-9)5-22-24(19,20)21/h4,7-9H,2-3,5H2,1H3,(H,14,17,18)(H2,19,20,21)/p-2/t7-,8-,9-/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Kyushu Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50164412
PNG
(4-(5-Bromo-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl...)
Show SMILES OC(=O)CCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
Show InChI InChI=1S/C15H15BrN2O4/c16-12-9-18(15(22)17-14(12)21)8-11-6-4-10(5-7-11)2-1-3-13(19)20/h4-7,9H,1-3,8H2,(H,19,20)(H,17,21,22)
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1.00E+4n/an/an/an/an/an/an/an/a



CNRS

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant TMPK


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223818
PNG
(CHEMBL392734 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES COc1ccc(NC(=S)NC[C@H]2O[C@@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)cc1
Show InChI InChI=1S/C18H22N4O5S/c1-10-9-22(18(25)21-16(10)24)15-7-13(23)14(27-15)8-19-17(28)20-11-3-5-12(26-2)6-4-11/h3-6,9,13-15,23H,7-8H2,1-2H3,(H2,19,20,28)(H,21,24,25)/t13-,14+,15-/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



University of Gent

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
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