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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' 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 synthase


(Mycobacterium tuberculosis)
BDBM50351763
PNG
(CHEMBL1823492)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-2/t5-,6+,7+/m0/s1
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n/an/a 570n/an/an/an/an/an/a



Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mycobacterium tuberculosis)
BDBM50351762
PNG
(CHEMBL1823494)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc(-c2ccc(F)cc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H16FN2O8P/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,19H,5,7H2,(H,17,20,21)(H2,22,23,24)/p-2/t11-,12+,13+/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mycobacterium tuberculosis)
BDBM50351768
PNG
(CHEMBL1823495)
Show SMILES COc1cccc(c1)-c1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H19N2O9P/c1-25-10-4-2-3-9(5-10)11-7-18(16(21)17-15(11)20)14-6-12(19)13(27-14)8-26-28(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2/t12-,13+,14+/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mycobacterium tuberculosis)
BDBM50351767
PNG
(CHEMBL1823496)
Show SMILES CCCCCCCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H33N2O8P/c1-2-3-4-5-6-7-8-9-10-11-12-16-14-23(21(26)22-20(16)25)19-13-17(24)18(31-19)15-30-32(27,28)29/h14,17-19,24H,2-10,13,15H2,1H3,(H,22,25,26)(H2,27,28,29)/p-2/t17-,18+,19+/m0/s1
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Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mycobacterium tuberculosis)
BDBM50351769
PNG
(CHEMBL1823497)
Show SMILES CCCCCCCCCCC#Cc1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H33N2O9P/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-23(21(27)22-19(15)26)20-18(25)17(24)16(32-20)14-31-33(28,29)30/h13,16-18,20,24-25H,2-10,14H2,1H3,(H,22,26,27)(H2,28,29,30)/p-2/t16-,17-,18+,20-/m1/s1
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Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mycobacterium tuberculosis)
BDBM50351765
PNG
(CHEMBL1823505)
Show SMILES CCCCCCNC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H29N4O9P/c1-2-3-4-5-8-20-18(26)21-9-6-7-13-11-23(19(27)22-17(13)25)16-10-14(24)15(32-16)12-31-33(28,29)30/h11,14-16,24H,2-5,8-10,12H2,1H3,(H2,20,21,26)(H,22,25,27)(H2,28,29,30)/p-2/t14-,15+,16+/m0/s1
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Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mycobacterium tuberculosis)
BDBM50351770
PNG
(CHEMBL1823499)
Show SMILES CCCCNC(=O)CCCCC#Cc1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H30N3O10P/c1-2-3-10-21-15(24)9-7-5-4-6-8-13-11-23(20(28)22-18(13)27)19-17(26)16(25)14(33-19)12-32-34(29,30)31/h11,14,16-17,19,25-26H,2-5,7,9-10,12H2,1H3,(H,21,24)(H,22,27,28)(H2,29,30,31)/p-2/t14-,16-,17+,19-/m1/s1
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Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mycobacterium tuberculosis)
BDBM50351764
PNG
(CHEMBL1823500)
Show SMILES CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H30N3O9P/c1-2-3-4-5-6-9-17(25)21-10-7-8-14-12-23(20(27)22-19(14)26)18-11-15(24)16(32-18)13-31-33(28,29)30/h12,15-16,18,24H,2-6,9-11,13H2,1H3,(H,21,25)(H,22,26,27)(H2,28,29,30)/p-2/t15-,16+,18+/m0/s1
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Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mycobacterium tuberculosis)
BDBM50351761
PNG
(CHEMBL1823501)
Show SMILES CCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H26N3O9P/c1-2-3-4-7-15(23)19-8-5-6-12-10-21(18(25)20-17(12)24)16-9-13(22)14(30-16)11-29-31(26,27)28/h10,13-14,16,22H,2-4,7-9,11H2,1H3,(H,19,23)(H,20,24,25)(H2,26,27,28)/p-2/t13-,14+,16+/m0/s1
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Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mycobacterium tuberculosis)
BDBM50351766
PNG
(CHEMBL1823502)
Show SMILES CCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H22N3O9P/c1-2-4-13(21)17-6-3-5-10-8-19(16(23)18-15(10)22)14-7-11(20)12(28-14)9-27-29(24,25)26/h8,11-12,14,20H,2,4,6-7,9H2,1H3,(H,17,21)(H,18,22,23)(H2,24,25,26)/p-2/t11-,12+,14+/m0/s1
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Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mycobacterium tuberculosis)
BDBM50351758
PNG
(CHEMBL1823503)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc(C#CCNC(=O)Cc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H22N3O9P/c24-15-10-18(32-16(15)12-31-33(28,29)30)23-11-14(19(26)22-20(23)27)7-4-8-21-17(25)9-13-5-2-1-3-6-13/h1-3,5-6,11,15-16,18,24H,8-10,12H2,(H,21,25)(H,22,26,27)(H2,28,29,30)/p-2/t15-,16+,18+/m0/s1
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Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mycobacterium tuberculosis)
BDBM50351771
PNG
(CHEMBL1823504)
Show SMILES CCCCCCCS(=O)(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H30N3O10PS/c1-2-3-4-5-6-10-34(29,30)20-9-7-8-14-12-22(19(25)21-18(14)24)17-11-15(23)16(32-17)13-31-33(26,27)28/h12,15-17,20,23H,2-6,9-11,13H2,1H3,(H,21,24,25)(H2,26,27,28)/p-2/t15-,16+,17+/m0/s1
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Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mycobacterium tuberculosis)
BDBM50351759
PNG
(CHEMBL1823493)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc(C=CC#N)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H14N3O8P/c13-3-1-2-7-5-15(12(18)14-11(7)17)10-4-8(16)9(23-10)6-22-24(19,20)21/h1-2,5,8-10,16H,4,6H2,(H,14,17,18)(H2,19,20,21)/p-2/t8-,9+,10+/m0/s1
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Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mycobacterium tuberculosis)
BDBM50351760
PNG
(CHEMBL1823498)
Show SMILES CCCCNC(=O)CCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H30N3O9P/c1-2-3-10-21-17(25)9-7-5-4-6-8-14-12-23(20(27)22-19(14)26)18-11-15(24)16(32-18)13-31-33(28,29)30/h12,15-16,18,24H,2-5,7,9-11,13H2,1H3,(H,21,25)(H,22,26,27)(H2,28,29,30)/p-2/t15-,16+,18+/m0/s1
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Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged ThyA-mediated dTMP synthesis expressed in BL21 (DE3) Escherichia coli RbCl cells after 30 mins by...


J Med Chem 54: 4847-62 (2011)

More data for this
Ligand-Target Pair