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Compile Data Set for Download or QSAR

Found 35 hits Enz. Inhib. hit(s) with all data for entry = 50021370   
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)
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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 |c:24|
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223788
PNG
(CHEMBL235687 | N-(4-(benzyloxy)phenyl)-N'-[(3'-deo...)
Show SMILES Cc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(OCc4ccccc4)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H28N4O5S/c1-16-13-29(25(32)28-23(16)31)22-11-18(21(14-30)34-22)12-26-24(35)27-19-7-9-20(10-8-19)33-15-17-5-3-2-4-6-17/h2-10,13,18,21-22,30H,11-12,14-15H2,1H3,(H2,26,27,35)(H,28,31,32)/t18-,21-,22-/m1/s1
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1.20E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223797
PNG
(CHEMBL235091 | N-(adamant-1-yl)-N'-(5'-deoxy-alpha...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC34CC5CC(CC(C5)C3)C4)O2)c(=O)[nH]c1=O |TLB:17:18:16.21.15:22,THB:17:16:18.19.23:22,19:18:15:21.20.22,19:20:17.18.23:15|
Show InChI InChI=1S/C21H30N4O4S/c1-11-10-25(20(28)23-18(11)27)17-5-15(26)16(29-17)9-22-19(30)24-21-6-12-2-13(7-21)4-14(3-12)8-21/h10,12-17,26H,2-9H2,1H3,(H2,22,24,30)(H,23,27,28)/t12?,13?,14?,15-,16+,17-,21?/m0/s1
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1.50E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223802
PNG
(((1R,2S,4S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-di...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(O)(O)=O)C2)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H17N2O7P/c1-6-4-13(11(16)12-10(6)15)8-2-7(9(14)3-8)5-20-21(17,18)19/h4,7-9,14H,2-3,5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m1/s1
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1.50E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223794
PNG
(5'-amino-5'-deoxy-alpha-D-thymidine | CHEMBL428720)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O
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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1.60E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223809
PNG
(CHEMBL393475 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccccc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H20N4O4S/c1-10-9-21(17(24)20-15(10)23)14-7-12(22)13(25-14)8-18-16(26)19-11-5-3-2-4-6-11/h2-6,9,12-14,22H,7-8H2,1H3,(H2,18,19,26)(H,20,23,24)/t12-,13+,14-/m0/s1
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1.60E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223810
PNG
(CHEMBL401427 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3cccc(c3)-c3cccnc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H23N5O4S/c1-13-12-27(22(30)26-20(13)29)19-9-17(28)18(31-19)11-24-21(32)25-16-6-2-4-14(8-16)15-5-3-7-23-10-15/h2-8,10,12,17-19,28H,9,11H2,1H3,(H2,24,25,32)(H,26,29,30)/t17-,18+,19-/m0/s1
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1.80E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223790
PNG
(CHEMBL235090 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(cc3)N3CCOCC3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H27N5O5S/c1-13-12-26(21(29)24-19(13)28)18-10-16(27)17(31-18)11-22-20(32)23-14-2-4-15(5-3-14)25-6-8-30-9-7-25/h2-5,12,16-18,27H,6-11H2,1H3,(H2,22,23,32)(H,24,28,29)/t16-,17+,18-/m0/s1
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1.92E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223808
PNG
(CHEMBL235478 | N-(4-chlorophenyl)-N'-[(3'-deoxythy...)
Show SMILES Cc1cn([C@H]2C[C@H](CNC(=S)Nc3ccc(Cl)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H21ClN4O4S/c1-10-8-23(18(26)22-16(10)25)15-6-11(14(9-24)27-15)7-20-17(28)21-13-4-2-12(19)3-5-13/h2-5,8,11,14-15,24H,6-7,9H2,1H3,(H2,20,21,28)(H,22,25,26)/t11-,14-,15-/m1/s1
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2.10E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223812
PNG
(CHEMBL429626 | N-(5'-deoxyadenosin-5'-yl)-N'-(alph...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)N[C@H]3OC([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H25N9O7S/c1-7-4-28(20(34)26-16(7)33)10-2-8(30)9(35-10)3-22-19(37)27-17-12(31)13(32)18(36-17)29-6-25-11-14(21)23-5-24-15(11)29/h4-6,8-10,12-13,17-18,30-32H,2-3H2,1H3,(H2,21,23,24)(H2,22,27,37)(H,26,33,34)/t8-,9+,10-,12-,13+,17-,18?/m0/s1
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2.60E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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



University of Gent

Curated by ChEMBL


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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223803
PNG
(5'-benzoylamino-5'-deoxy-alpha-D-thymidine | CHEMB...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19N3O5/c1-10-9-20(17(24)19-15(10)22)14-7-12(21)13(25-14)8-18-16(23)11-5-3-2-4-6-11/h2-6,9,12-14,21H,7-8H2,1H3,(H,18,23)(H,19,22,24)/t12-,13+,14-/m0/s1
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3.50E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223807
PNG
(CHEMBL393930 | N-[(3'-deoxythymidin-3'-yl)methyl]-...)
Show SMILES Cc1ccc(NC(=S)NC[C@H]2C[C@@H](O[C@@H]2CO)n2cc(C)c(=O)[nH]c2=O)cc1
Show InChI InChI=1S/C19H24N4O4S/c1-11-3-5-14(6-4-11)21-18(28)20-8-13-7-16(27-15(13)10-24)23-9-12(2)17(25)22-19(23)26/h3-6,9,13,15-16,24H,7-8,10H2,1-2H3,(H2,20,21,28)(H,22,25,26)/t13-,15-,16-/m1/s1
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3.60E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223792
PNG
(1-(((2R,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-d...)
Show SMILES Cc1cn([C@H]2C[C@H](CNC(=O)NC[C@@H]3C[C@H](O[C@H]3CO)n3cc(C)c(=O)[nH]c3=O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C23H32N6O9/c1-11-7-28(22(35)26-19(11)32)17-3-13(15(9-30)37-17)5-24-21(34)25-6-14-4-18(38-16(14)10-31)29-8-12(2)20(33)27-23(29)36/h7-8,13-18,30-31H,3-6,9-10H2,1-2H3,(H2,24,25,34)(H,26,32,35)(H,27,33,36)/t13-,14+,15-,16+,17-,18+
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3.70E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223796
PNG
(CHEMBL398111 | N-[(thymin-1-yl)methoxyethyl]-N'-(4...)
Show SMILES Cc1cn(COCCNC(=S)Nc2ccc(Cl)c(c2)C(F)(F)F)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H16ClF3N4O3S/c1-9-7-24(15(26)23-13(9)25)8-27-5-4-21-14(28)22-10-2-3-12(17)11(6-10)16(18,19)20/h2-3,6-7H,4-5,8H2,1H3,(H2,21,22,28)(H,23,25,26)
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3.70E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223820
PNG
(CHEMBL235685 | N-[(3'-deoxythymidin-3'-yl)methyl]-...)
Show SMILES COc1ccc(NC(=S)NC[C@H]2C[C@@H](O[C@@H]2CO)n2cc(C)c(=O)[nH]c2=O)cc1
Show InChI InChI=1S/C19H24N4O5S/c1-11-9-23(19(26)22-17(11)25)16-7-12(15(10-24)28-16)8-20-18(29)21-13-3-5-14(27-2)6-4-13/h3-6,9,12,15-16,24H,7-8,10H2,1-2H3,(H2,20,21,29)(H,22,25,26)/t12-,15-,16-/m1/s1
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4.60E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223816
PNG
(CHEMBL392133 | N-[(3'-deoxythymidin-3'-yl)methyl]-...)
Show SMILES Cc1cn([C@H]2C[C@H](CNC(=S)Nc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H22N4O4S/c1-11-9-22(18(25)21-16(11)24)15-7-12(14(10-23)26-15)8-19-17(27)20-13-5-3-2-4-6-13/h2-6,9,12,14-15,23H,7-8,10H2,1H3,(H2,19,20,27)(H,21,24,25)/t12-,14-,15-/m1/s1
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6.90E+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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50223821
PNG
(CHEMBL235304 | N-[(thymin-1-yl)methoxyethyl]-N'-ph...)
Show SMILES Cc1cn(COCCNC(=S)Nc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H18N4O3S/c1-11-9-19(15(21)18-13(11)20)10-22-8-7-16-14(23)17-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H2,16,17,23)(H,18,20,21)
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2.60E+5n/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


J Med Chem 50: 5281-92 (2007)


Article DOI: 10.1021/jm0706158
BindingDB Entry DOI: 10.7270/Q2QJ7H1Z
More data for this
Ligand-Target Pair