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Compile Data Set for Download or QSAR

Found 78 hits of ic50 for UniProtKB: P9WKE1   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498068
PNG
(CHEMBL3394234)
Show SMILES CC(C)c1ccc(COc2cccc-3c2CCc2c-3[nH]c(=O)c(C#N)c2-c2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C31H26N2O4/c1-18(2)20-8-6-19(7-9-20)17-37-27-5-3-4-24-23(27)14-15-25-28(26(16-32)30(34)33-29(24)25)21-10-12-22(13-11-21)31(35)36/h3-13,18H,14-15,17H2,1-2H3,(H,33,34)(H,35,36)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498069
PNG
(CHEMBL3394233)
Show SMILES OC(=O)c1ccc(cc1)-c1c2CCc3c(cccc3-c2[nH]c(=O)c1C#N)-c1cn[nH]c1
Show InChI InChI=1S/C24H16N4O3/c25-10-20-21(13-4-6-14(7-5-13)24(30)31)19-9-8-17-16(15-11-26-27-12-15)2-1-3-18(17)22(19)28-23(20)29/h1-7,11-12H,8-9H2,(H,26,27)(H,28,29)(H,30,31)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498093
PNG
(CHEMBL3394236)
Show SMILES O=C(NS(=O)(=O)c1ccccc1)c1ccc(cc1)-c1c2COc3ccccc3-c2[nH]c(=O)c1C#N
Show InChI InChI=1S/C26H17N3O5S/c27-14-20-23(21-15-34-22-9-5-4-8-19(22)24(21)28-26(20)31)16-10-12-17(13-11-16)25(30)29-35(32,33)18-6-2-1-3-7-18/h1-13H,15H2,(H,28,31)(H,29,30)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498070
PNG
(CHEMBL3394163)
Show SMILES OC(=O)c1ccc(cc1)-c1c2CCc3c(O)cccc3-c2[nH]c(=O)c1C#N
Show InChI InChI=1S/C21H14N2O4/c22-10-16-18(11-4-6-12(7-5-11)21(26)27)15-9-8-13-14(2-1-3-17(13)24)19(15)23-20(16)25/h1-7,24H,8-9H2,(H,23,25)(H,26,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498082
PNG
(CHEMBL3394237)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1)-c1c2COc3ccccc3-c2[nH]c(=O)c1C#N
Show InChI InChI=1S/C21H15N3O5S/c1-30(27,28)24-20(25)13-8-6-12(7-9-13)18-15(10-22)21(26)23-19-14-4-2-3-5-17(14)29-11-16(18)19/h2-9H,11H2,1H3,(H,23,26)(H,24,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498096
PNG
(CHEMBL3394232)
Show SMILES COc1cccc-2c1CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H16N2O4/c1-28-18-4-2-3-15-14(18)9-10-16-19(17(11-23)21(25)24-20(15)16)12-5-7-13(8-6-12)22(26)27/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498089
PNG
(CHEMBL3394162)
Show SMILES OC(=O)c1ccc(cc1)-c1c2CCc3ccccc3-c2[nH]c(=O)c1C#N
Show InChI InChI=1S/C21H14N2O3/c22-11-17-18(13-5-7-14(8-6-13)21(25)26)16-10-9-12-3-1-2-4-15(12)19(16)23-20(17)24/h1-8H,9-10H2,(H,23,24)(H,25,26)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498090
PNG
(CHEMBL3394161)
Show SMILES CC(C)c1ccc(COc2cccc(c2)-c2cc(-c3ccc(cc3)C(O)=O)c(C#N)c(=O)[nH]2)cc1
Show InChI InChI=1S/C29H24N2O4/c1-18(2)20-8-6-19(7-9-20)17-35-24-5-3-4-23(14-24)27-15-25(26(16-30)28(32)31-27)21-10-12-22(13-11-21)29(33)34/h3-15,18H,17H2,1-2H3,(H,31,32)(H,33,34)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498057
PNG
(CHEMBL3394235)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1c2CCc3c(OC)cccc3-c2[nH]c(=O)c1C#N
Show InChI InChI=1S/C24H22N4O3/c1-3-26-24(30)27-15-9-7-14(8-10-15)21-18-12-11-16-17(5-4-6-20(16)31-2)22(18)28-23(29)19(21)13-25/h4-10H,3,11-12H2,1-2H3,(H,28,29)(H2,26,27,30)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498060
PNG
(CHEMBL3394249)
Show SMILES CS(=O)(=O)c1cc([nH]c(=O)c1C#N)-c1cccc(OCc2cccc(Cl)c2)c1
Show InChI InChI=1S/C20H15ClN2O4S/c1-28(25,26)19-10-18(23-20(24)17(19)11-22)14-5-3-7-16(9-14)27-12-13-4-2-6-15(21)8-13/h2-10H,12H2,1H3,(H,23,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498059
PNG
(CHEMBL3394250)
Show SMILES CC(C)c1ccc(COc2cccc(c2)-c2cc([S+](C)[O-])c(C#N)c(=O)[nH]2)cc1
Show InChI InChI=1S/C23H22N2O3S/c1-15(2)17-9-7-16(8-10-17)14-28-19-6-4-5-18(11-19)21-12-22(29(3)27)20(13-24)23(26)25-21/h4-12,15H,14H2,1-3H3,(H,25,26)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498061
PNG
(CHEMBL3394247)
Show SMILES CS(=O)(=O)c1cc([nH]c(=O)c1C#N)-c1cccc(Br)c1
Show InChI InChI=1S/C13H9BrN2O3S/c1-20(18,19)12-6-11(16-13(17)10(12)7-15)8-3-2-4-9(14)5-8/h2-6H,1H3,(H,16,17)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574965
PNG
(CHEMBL4876372)
Show SMILES Cc1cn(C2CCN(Cc3cccc(Oc4cc(Cl)cc(Cl)c4)c3)CC2)c(=O)[nH]c1=O
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n/an/a 120n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574967
PNG
(CHEMBL4858644)
Show SMILES Cc1cn(C2CCN(Cc3cccc(Oc4cc(cc(c4)C(F)(F)F)C(F)(F)F)c3)CC2)c(=O)[nH]c1=O
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498062
PNG
(CHEMBL3394246)
Show SMILES C[S+]([O-])c1cc([nH]c(=O)c1C#N)-c1cccc(Br)c1
Show InChI InChI=1S/C13H9BrN2O2S/c1-19(18)12-6-11(16-13(17)10(12)7-15)8-3-2-4-9(14)5-8/h2-6H,1H3,(H,16,17)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498056
PNG
(CHEMBL3394242)
Show SMILES CCc1cc2[nH]c(=O)c(C#N)c(-c3ccc(NS(C)(=O)=O)cc3)c2c(C)n1
Show InChI InChI=1S/C19H18N4O3S/c1-4-13-9-16-17(11(2)21-13)18(15(10-20)19(24)22-16)12-5-7-14(8-6-12)23-27(3,25)26/h5-9,23H,4H2,1-3H3,(H,22,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574975
PNG
(CHEMBL4869914)
Show SMILES Cc1cn(C2CCN(Cc3cncc(Oc4cc(Cl)cc(Cl)c4)c3)CC2)c(=O)[nH]c1=O
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498080
PNG
(CHEMBL3394245)
Show SMILES C[S+]([O-])c1cc([nH]c(=O)c1C#N)-c1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C14H9F3N2O3S/c1-23(21)12-6-11(19-13(20)10(12)7-18)8-3-2-4-9(5-8)22-14(15,16)17/h2-6H,1H3,(H,19,20)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498074
PNG
(CHEMBL3394155)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1cc([nH]c(=O)c1C#N)-c1cccc(OC)c1
Show InChI InChI=1S/C22H20N4O3/c1-3-24-22(28)25-16-9-7-14(8-10-16)18-12-20(26-21(27)19(18)13-23)15-5-4-6-17(11-15)29-2/h4-12H,3H2,1-2H3,(H,26,27)(H2,24,25,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498079
PNG
(CHEMBL3394248)
Show SMILES CC(C)CCOc1cccc(c1)-c1cc([S+](C)[O-])c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C18H20N2O3S/c1-12(2)7-8-23-14-6-4-5-13(9-14)16-10-17(24(3)22)15(11-19)18(21)20-16/h4-6,9-10,12H,7-8H2,1-3H3,(H,20,21)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498088
PNG
(CHEMBL3394240)
Show SMILES CCc1cc2[nH]c(=O)c(C#N)c(-c3ccccc3)c2c(C)n1
Show InChI InChI=1S/C18H15N3O/c1-3-13-9-15-16(11(2)20-13)17(12-7-5-4-6-8-12)14(10-19)18(22)21-15/h4-9H,3H2,1-2H3,(H,21,22)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498085
PNG
(CHEMBL3394151)
Show SMILES COc1cccc(c1)-c1cc(-c2ccc(cc2)C(O)=O)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C20H14N2O4/c1-26-15-4-2-3-14(9-15)18-10-16(17(11-21)19(23)22-18)12-5-7-13(8-6-12)20(24)25/h2-10H,1H3,(H,22,23)(H,24,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498073
PNG
(CHEMBL3394157)
Show SMILES COc1cccc(c1)-c1cc(-c2ccc(NC(C)=O)cc2)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C21H17N3O3/c1-13(25)23-16-8-6-14(7-9-16)18-11-20(24-21(26)19(18)12-22)15-4-3-5-17(10-15)27-2/h3-11H,1-2H3,(H,23,25)(H,24,26)
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n/an/a 430n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574970
PNG
(CHEMBL4860538)
Show SMILES Cc1cn(C2CCN(Cc3cccc(Oc4cccc(Cl)c4)n3)CC2)c(=O)[nH]c1=O
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574963
PNG
(CHEMBL4848605)
Show SMILES Cc1cn(C2CCN(Cc3cccc(Oc4cccc(c4)C(F)(F)F)c3)CC2)c(=O)[nH]c1=O
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574972
PNG
(CHEMBL4876370)
Show SMILES Cc1cn(C2CCN(Cc3cc(Oc4cc(Cl)cc(Cl)c4)ccn3)CC2)c(=O)[nH]c1=O
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574964
PNG
(CHEMBL4868830)
Show SMILES Cc1cn(C2CCN(Cc3cccc(Oc4cccc(OC(F)(F)F)c4)c3)CC2)c(=O)[nH]c1=O
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574973
PNG
(CHEMBL4874579)
Show SMILES Cc1cn(C2CCN(Cc3cncc(Oc4cccc(Cl)c4)c3)CC2)c(=O)[nH]c1=O
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574974
PNG
(CHEMBL4865732)
Show SMILES Cc1cn(C2CCN(Cc3cncc(Oc4cccc(OC(F)(F)F)c4)c3)CC2)c(=O)[nH]c1=O
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498063
PNG
(CHEMBL3394244)
Show SMILES C[S+]([O-])c1cc([nH]c(=O)c1C#N)-c1cccs1
Show InChI InChI=1S/C11H8N2O2S2/c1-17(15)10-5-8(9-3-2-4-16-9)13-11(14)7(10)6-12/h2-5H,1H3,(H,13,14)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574956
PNG
(CHEMBL4854974)
Show SMILES Cc1cn(C2CCN(Cc3cccc(Oc4cccc(Cl)c4)c3)CC2)c(=O)[nH]c1=O
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498065
PNG
(CHEMBL3394241)
Show SMILES CCCc1cc2[nH]c(=O)c(C#N)c(-c3ccccc3)c2c(C)n1
Show InChI InChI=1S/C19H17N3O/c1-3-7-14-10-16-17(12(2)21-14)18(13-8-5-4-6-9-13)15(11-20)19(23)22-16/h4-6,8-10H,3,7H2,1-2H3,(H,22,23)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498058
PNG
(CHEMBL3394153)
Show SMILES COc1cccc(c1)-c1cc(-c2ccc(N)cc2)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C19H15N3O2/c1-24-15-4-2-3-13(9-15)18-10-16(17(11-20)19(23)22-18)12-5-7-14(21)8-6-12/h2-10H,21H2,1H3,(H,22,23)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574955
PNG
(CHEMBL4860579)
Show SMILES Cc1cn(C2CCN(Cc3cccc(Oc4ccc(Cl)c(Cl)c4)c3)CC2)c(=O)[nH]c1=O
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574961
PNG
(CHEMBL4854518)
Show SMILES Cc1cn(C2CCN(Cc3cccc(Oc4ccc(Cl)c(c4)C(F)(F)F)c3)CC2)c(=O)[nH]c1=O
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574968
PNG
(CHEMBL4871611)
Show SMILES Cc1cn(C2CCN(Cc3cccc(Oc4ccc(O)cc4)n3)CC2)c(=O)[nH]c1=O
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574960
PNG
(CHEMBL4849731)
Show SMILES COc1cccc(Oc2cccc(CN3CCC(CC3)n3cc(C)c(=O)[nH]c3=O)c2)c1
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498094
PNG
(CHEMBL3394154)
Show SMILES COc1cccc(c1)-c1cc(-c2cccc(N)c2)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C19H15N3O2/c1-24-15-7-3-5-13(9-15)18-10-16(17(11-20)19(23)22-18)12-4-2-6-14(21)8-12/h2-10H,21H2,1H3,(H,22,23)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498091
PNG
(CHEMBL3394160)
Show SMILES COc1cccc(c1)-c1cc(c(C)c(=O)[nH]1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C20H17NO4/c1-12-17(13-6-8-14(9-7-13)20(23)24)11-18(21-19(12)22)15-4-3-5-16(10-15)25-2/h3-11H,1-2H3,(H,21,22)(H,23,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498077
PNG
(CHEMBL3394148)
Show SMILES COc1cccc(c1)-c1cc(SC)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C14H12N2O2S/c1-18-10-5-3-4-9(6-10)12-7-13(19-2)11(8-15)14(17)16-12/h3-7H,1-2H3,(H,16,17)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498054
PNG
(CHEMBL1477426)
Show SMILES CSc1cc(nc(O)c1C#N)-c1ccccc1
Show InChI InChI=1S/C13H10N2OS/c1-17-12-7-11(9-5-3-2-4-6-9)15-13(16)10(12)8-14/h2-7H,1H3,(H,15,16)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498078
PNG
(CHEMBL3394146)
Show SMILES CSc1cc([nH]c(=O)c1C#N)-c1cccc(Cl)c1
Show InChI InChI=1S/C13H9ClN2OS/c1-18-12-6-11(16-13(17)10(12)7-15)8-3-2-4-9(14)5-8/h2-6H,1H3,(H,16,17)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498064
PNG
(CHEMBL3394243)
Show SMILES CCCc1cc2[nH]c(=O)c(C#N)c(-c3ccc(NS(C)(=O)=O)cc3)c2c(C)n1
Show InChI InChI=1S/C20H20N4O3S/c1-4-5-15-10-17-18(12(2)22-15)19(16(11-21)20(25)23-17)13-6-8-14(9-7-13)24-28(3,26)27/h6-10,24H,4-5H2,1-3H3,(H,23,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574943
PNG
(CHEMBL4870416)
Show SMILES Cc1cn(C2CCN(Cc3cccc(Oc4ccccc4)n3)CC2)c(=O)[nH]c1=O
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n/an/a 2.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574962
PNG
(CHEMBL4863370)
Show SMILES Cc1cn(C2CCN(Cc3cccc(Oc4ccc(F)c(F)c4)c3)CC2)c(=O)[nH]c1=O
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TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498084
PNG
(CHEMBL3394156)
Show SMILES COc1cccc(c1)-c1cc(-c2cccnc2)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C18H13N3O2/c1-23-14-6-2-4-12(8-14)17-9-15(13-5-3-7-20-11-13)16(10-19)18(22)21-17/h2-9,11H,1H3,(H,21,22)
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n/an/a 2.63E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50498095
PNG
(CHEMBL3394152)
Show SMILES COc1cccc(c1)-c1cc(-c2cccc(c2)C(O)=O)c(C#N)c(=O)[nH]1
Show InChI InChI=1S/C20H14N2O4/c1-26-15-7-3-5-13(9-15)18-10-16(17(11-21)19(23)22-18)12-4-2-6-14(8-12)20(24)25/h2-10H,1H3,(H,22,23)(H,24,25)
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n/an/a 2.73E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay


J Med Chem 58: 753-66 (2015)


Article DOI: 10.1021/jm5012947
BindingDB Entry DOI: 10.7270/Q2JS9TD7
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574971
PNG
(CHEMBL4868671)
Show SMILES Cc1cn(C2CCN(Cc3cc(Oc4cccc(Cl)c4)ccn3)CC2)c(=O)[nH]c1=O
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574966
PNG
(CHEMBL4855593)
Show SMILES Cc1cn(C2CCN(Cc3cccc(Oc4cc(F)cc(F)c4)c3)CC2)c(=O)[nH]c1=O
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50574958
PNG
(CHEMBL4846640)
Show SMILES Cc1cn(C2CCN(Cc3cccc(Oc4cccc(F)c4)c3)CC2)c(=O)[nH]c1=O
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.90E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113784
BindingDB Entry DOI: 10.7270/Q2QN6BM5
More data for this
Ligand-Target Pair
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