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PubMed code 20951473

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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)
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


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
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


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
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


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
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


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
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


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
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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PubMed
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


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
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


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
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


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
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


Eur J Med Chem 45: 5910-8 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.056
BindingDB Entry DOI: 10.7270/Q2PN95WH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%