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Found 171 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase (TS)' AND taxid = 83333   
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 (TS)


(Escherichia coli)
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
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PubMed
60 -40.5n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
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PubMed
60 -40.5n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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PubMed
95n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077837
PNG
(3-(3-Chloro-4-hydroxy-phenyl)-3-hydroxy-6-nitro-3H...)
Show SMILES Oc1ccc(cc1Cl)C1(O)OC(=O)c2cccc3c(ccc1c23)[N+]([O-])=O
Show InChI InChI=1S/C18H10ClNO6/c19-13-8-9(4-7-15(13)21)18(23)12-5-6-14(20(24)25)10-2-1-3-11(16(10)12)17(22)26-18/h1-8,21,23H
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250n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18756
PNG
(1,2-naphthalein derivative, 2 | 5,5-bis(4-hydroxyp...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)21-14-5-15-3-1-2-4-20(15)22(21)23(27)28-24/h1-14,25-26H
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PubMed
300 -36.6n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426855
PNG
(CHEMBL2323403)
Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)\C=C\c3ccccc3)cc3cccc1c23
Show InChI InChI=1S/C20H13NO5S/c22-19-16-8-4-7-14-11-15(12-17(18(14)16)20(23)26-19)21-27(24,25)10-9-13-5-2-1-3-6-13/h1-12,21H/b10-9+
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300n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18766
PNG
(1,8-naphthalein derivative, 13 | 4-(3-bromo-4-hydr...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H15BrO4/c25-20-13-16(9-12-21(20)27)24(15-7-10-17(26)11-8-15)19-6-2-4-14-3-1-5-18(22(14)19)23(28)29-24/h1-13,26-27H
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Article
PubMed
400 -35.9n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18763
PNG
(1,8-naphthalein derivative, 10 | 4,4-bis(3-chloro-...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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PubMed
600 -34.9n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18763
PNG
(1,8-naphthalein derivative, 10 | 4,4-bis(3-chloro-...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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PubMed
600 -34.9n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18763
PNG
(1,8-naphthalein derivative, 10 | 4,4-bis(3-chloro-...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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PubMed
700 -34.5n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18763
PNG
(1,8-naphthalein derivative, 10 | 4,4-bis(3-chloro-...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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700n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077852
PNG
(6-Chloro-3,3-bis-(4-hydroxy-phenyl)-3H-benzo[de]is...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)cc1
Show InChI InChI=1S/C24H15ClO4/c25-21-13-12-20-22-18(21)2-1-3-19(22)23(28)29-24(20,14-4-8-16(26)9-5-14)15-6-10-17(27)11-7-15/h1-13,26-27H
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700n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18764
PNG
(1,8-naphthalein derivative, 11 | 8-chloro-4,4-bis(...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H13Cl3O4/c25-17-7-6-16-22-14(17)2-1-3-15(22)23(30)31-24(16,12-4-8-20(28)18(26)10-12)13-5-9-21(29)19(27)11-13/h1-11,28-29H
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PubMed
730n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18758
PNG
(1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H14Br2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H
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PubMed
900 -33.9n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426858
PNG
(CHEMBL2323397)
Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4nsnc34)cc3cccc1c23
Show InChI InChI=1S/C18H9N3O5S2/c22-17-11-4-1-3-9-7-10(8-12(15(9)11)18(23)26-17)21-28(24,25)14-6-2-5-13-16(14)20-27-19-13/h1-8,21H
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900n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18758
PNG
(1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H14Br2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H
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PubMed
900 -33.9n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18767
PNG
(1,8-naphthalein derivative, 14 | 4,4-bis(3-bromo-4...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H14Br2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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PubMed
900 -33.9n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077849
PNG
(3,3-Bis-(4-hydroxy-phenyl)-6-nitro-3H-benzo[de]iso...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3c(ccc1c23)[N+]([O-])=O)c1ccc(O)cc1
Show InChI InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H
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1.00E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18770
PNG
(1,8-naphthalein derivative, 18 | 8-chloro-4,4-bis(...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H13ClF2O4/c25-17-7-6-16-22-14(17)2-1-3-15(22)23(30)31-24(16,12-4-8-20(28)18(26)10-12)13-5-9-21(29)19(27)11-13/h1-11,28-29H
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PubMed
1.10E+3 -33.4n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18769
PNG
(1,8-naphthalein derivative, 17 | 4,4-bis(3-fluoro-...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H14F2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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PubMed
1.10E+3 -33.4n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18770
PNG
(1,8-naphthalein derivative, 18 | 8-chloro-4,4-bis(...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H13ClF2O4/c25-17-7-6-16-22-14(17)2-1-3-15(22)23(30)31-24(16,12-4-8-20(28)18(26)10-12)13-5-9-21(29)19(27)11-13/h1-11,28-29H
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PubMed
1.10E+3 -33.4n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426860
PNG
(CHEMBL2323395)
Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4ccccc34)cc3cccc1c23
Show InChI InChI=1S/C22H13NO5S/c24-21-17-9-3-7-14-11-15(12-18(20(14)17)22(25)28-21)23-29(26,27)19-10-4-6-13-5-1-2-8-16(13)19/h1-12,23H
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1.10E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18769
PNG
(1,8-naphthalein derivative, 17 | 4,4-bis(3-fluoro-...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H14F2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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1.10E+3 -33.4n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18760
PNG
(1,2-naphthalein derivative, 7 | 5,5-bis(3-chloro-4...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)17-8-5-13-3-1-2-4-16(13)22(17)23(29)30-24/h1-12,27-28H
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1.20E+3 -33.2n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426865
PNG
(CHEMBL2323390)
Show SMILES [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23
Show InChI InChI=1S/C18H10N2O7S/c21-17-14-3-1-2-10-8-11(9-15(16(10)14)18(22)27-17)19-28(25,26)13-6-4-12(5-7-13)20(23)24/h1-9,19H
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1.20E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426862
PNG
(CHEMBL2323393)
Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3ccc(s3)S(=O)(=O)c3ccccc3)cc3cccc1c23
Show InChI InChI=1S/C22H13NO7S3/c24-21-16-8-4-5-13-11-14(12-17(20(13)16)22(25)30-21)23-33(28,29)19-10-9-18(31-19)32(26,27)15-6-2-1-3-7-15/h1-12,23H
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1.20E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426863
PNG
(CHEMBL2323392)
Show SMILES [O-][N+](=O)c1cc(ccc1S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23)C(F)(F)F
Show InChI InChI=1S/C19H9F3N2O7S/c20-19(21,22)10-4-5-15(14(7-10)24(27)28)32(29,30)23-11-6-9-2-1-3-12-16(9)13(8-11)18(26)31-17(12)25/h1-8,23H
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1.30E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18761
PNG
(1,2-naphthalein derivative, 8 | 5,5-bis(3-fluoro-4...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H14F2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)17-8-5-13-3-1-2-4-16(13)22(17)23(29)30-24/h1-12,27-28H
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1.40E+3 -32.9n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077836
PNG
(7,7-Bis-(4-hydroxy-phenyl)-2,7-dihydro-1H-6-oxa-cy...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccc3CCc4ccc1c2c34)c1ccc(O)cc1
Show InChI InChI=1S/C26H18O4/c27-19-9-5-17(6-10-19)26(18-7-11-20(28)12-8-18)22-14-4-16-2-1-15-3-13-21(25(29)30-26)24(22)23(15)16/h3-14,27-28H,1-2H2
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1.50E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077838
PNG
(3,3-Bis-(3-fluoro-4-hydroxy-phenyl)-3H-naphtho[2,3...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cc3ccccc3cc12)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H14F2O4/c25-19-11-15(5-7-21(19)27)24(16-6-8-22(28)20(26)12-16)18-10-14-4-2-1-3-13(14)9-17(18)23(29)30-24/h1-12,27-28H
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1.50E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077850
PNG
(3,3-Bis-(3-chloro-4-hydroxy-phenyl)-3H-naphtho[2,3...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cc3ccccc3cc12)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H14Cl2O4/c25-19-11-15(5-7-21(19)27)24(16-6-8-22(28)20(26)12-16)18-10-14-4-2-1-3-13(14)9-17(18)23(29)30-24/h1-12,27-28H
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1.50E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077847
PNG
(3-(4-Hydroxy-naphthalen-1-yl)-3-(4-hydroxy-phenyl)...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)c2ccccc12
Show InChI InChI=1S/C24H16O4/c25-16-11-9-15(10-12-16)24(20-8-4-3-7-19(20)23(27)28-24)21-13-14-22(26)18-6-2-1-5-17(18)21/h1-14,25-26H
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1.50E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18757
PNG
(1,2-naphthalein derivative, 3 | 3,3-bis(4-hydroxy-...)
Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(I)c1
Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H
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1.50E+3 -32.7n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18769
PNG
(1,8-naphthalein derivative, 17 | 4,4-bis(3-fluoro-...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H14F2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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1.60E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077841
PNG
(6-Bromo-3,3-bis-(4-hydroxy-phenyl)-3H-benzo[de]iso...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3c(Br)ccc1c23)c1ccc(O)cc1
Show InChI InChI=1S/C24H15BrO4/c25-21-13-12-20-22-18(21)2-1-3-19(22)23(28)29-24(20,14-4-8-16(26)9-5-14)15-6-10-17(27)11-7-15/h1-13,26-27H
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1.70E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50161779
PNG
((S)-2-(5-Dimethylamino-naphthalene-1-sulfonylamino...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3c(cccc23)N(C)C)cc1)C(O)=O
Show InChI InChI=1S/C33H33N3O7S2/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4/h5-20,28,34H,21H2,1-4H3,(H,37,38)/t28-/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia via Campi 183



Assay Description
All compounds were screened for inhibitory activity against Lactobacillus casei thymidylate synthase (LcTS) and Escherichia coli thymidylate synthase...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426854
PNG
(CHEMBL2323362)
Show SMILES Cn1cc(cc1C(F)(F)F)-c1ccc(s1)S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23
Show InChI InChI=1S/C22H13F3N2O5S2/c1-27-10-12(8-17(27)22(23,24)25)16-5-6-18(33-16)34(30,31)26-13-7-11-3-2-4-14-19(11)15(9-13)21(29)32-20(14)28/h2-10,26H,1H3
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1.90E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077845
PNG
(3,3-Bis-(3-chloro-4-hydroxy-phenyl)-3H-isobenzofur...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2ccccc12)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C20H12Cl2O4/c21-15-9-11(5-7-17(15)23)20(12-6-8-18(24)16(22)10-12)14-4-2-1-3-13(14)19(25)26-20/h1-10,23-24H
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1.90E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426866
PNG
(CHEMBL2323389)
Show SMILES [O-][N+](=O)c1cccc(c1)S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23
Show InChI InChI=1S/C18H10N2O7S/c21-17-14-6-1-3-10-7-11(8-15(16(10)14)18(22)27-17)19-28(25,26)13-5-2-4-12(9-13)20(23)24/h1-9,19H
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2.10E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426864
PNG
(CHEMBL2323391)
Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3cccs3)cc3cccc1c23
Show InChI InChI=1S/C16H9NO5S2/c18-15-11-4-1-3-9-7-10(8-12(14(9)11)16(19)22-15)17-24(20,21)13-5-2-6-23-13/h1-8,17H
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2.20E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077848
PNG
(3,3-Bis-(4-hydroxy-phenyl)-3H-benzo[de]isochromen-...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-18-11-7-16(8-12-18)24(17-9-13-19(26)14-10-17)21-6-2-4-15-3-1-5-20(22(15)21)23(27)28-24/h1-14,25-26H
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2.80E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426859
PNG
(CHEMBL2323396)
Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4cccnc34)cc3cccc1c23
Show InChI InChI=1S/C21H12N2O5S/c24-20-15-7-1-5-13-10-14(11-16(18(13)15)21(25)28-20)23-29(26,27)17-8-2-4-12-6-3-9-22-19(12)17/h1-11,23H
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2.90E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426871
PNG
(CHEMBL2323383)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)C(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23
Show InChI InChI=1S/C19H9ClN2O6/c20-14-5-4-10(7-15(14)22(26)27)17(23)21-11-6-9-2-1-3-12-16(9)13(8-11)19(25)28-18(12)24/h1-8H,(H,21,23)
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4.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18753
PNG
(4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatr...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2ccc(Cl)c3cccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
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4.10E+3 -30.2n/an/an/an/an/a7.420



University of California at San Francisco



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


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More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18772
PNG
(1,8-naphthalein derivative, 16 | 4,4-bis(3-bromo-4...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-6-7-19(27)14-2-1-3-15(22(14)16)23(30)31-24/h1-11,28-29H
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4.10E+3 -30.2n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



Assay Description
The inhibition assay pattern for all of the compounds was determined by steady-state kinetic analysis of the dependence of the TS enzyme activity on ...


Chem Biol 10: 1183-93 (2003)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426867
PNG
(CHEMBL2323388)
Show SMILES O=C1OC(=O)c2cc(NS(=O)(=O)c3ccccc3)cc3cccc1c23
Show InChI InChI=1S/C18H11NO5S/c20-17-14-8-4-5-11-9-12(10-15(16(11)14)18(21)24-17)19-25(22,23)13-6-2-1-3-7-13/h1-10,19H
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4.20E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18755
PNG
(1,2-naphthalein derivative, 1 | 3,3-bis(4-hydroxyp...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)22-20-4-2-1-3-15(20)5-14-21(22)23(27)28-24/h1-14,25-26H
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4.40E+3 -30.1n/an/an/an/an/a7.420



UNIMORE



Assay Description
TS was assayed spectrophotometrically in the reaction buffer solution containing (6R, 6S)-5, 10-CH2H4folate. The reaction was initiated by the additi...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426872
PNG
(CHEMBL2323382)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23
Show InChI InChI=1S/C20H10F3NO4/c21-20(22,23)12-5-1-4-11(7-12)17(25)24-13-8-10-3-2-6-14-16(10)15(9-13)19(27)28-18(14)26/h1-9H,(H,24,25)
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4.40E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50426861
PNG
(CHEMBL2323394)
Show SMILES Clc1cc(c(Cl)s1)S(=O)(=O)Nc1cc2C(=O)OC(=O)c3cccc(c1)c23
Show InChI InChI=1S/C16H7Cl2NO5S2/c17-12-6-11(14(18)25-12)26(22,23)19-8-4-7-2-1-3-9-13(7)10(5-8)16(21)24-15(9)20/h1-6,19H
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4.60E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase A


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50077844
PNG
(3,3-Bis-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one ...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1
Show InChI InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
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4.70E+3n/an/an/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
In vitro inhibition of Lactobacillus casei Thymidylate synthase.


Citation and Details
More data for this
Ligand-Target Pair
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