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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50034257   
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)
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
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)
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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