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PubMed code 18344216

Compile data set for download or QSAR
Found 36 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 synthase


(Lactobacillus casei)		BDBM84597
PNG
(Dansyl derivative, rigid DDT, 1R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)S(=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O |r|
Show InChI InChI=1S/C34H33N3O7S2/c1-35(2)29-13-5-11-27-25(29)9-7-15-32(27)45(40,41)37-21-23-19-24(18-17-22(23)20-31(37)34(38)39)44-46(42,43)33-16-8-10-26-28(33)12-6-14-30(26)36(3)4/h5-19,31H,20-21H2,1-4H3,(H,38,39)/t31-/m0/s1
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 800n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		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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PubMed
 1.40E+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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(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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PubMed
 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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Thymidylate synthase


(Lactobacillus casei)		BDBM36701
PNG
(Dansyl derivative, 3L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(cc2)N(=O)=O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C27H25N3O9S2/c1-29(2)25-7-3-6-23-22(25)5-4-8-26(23)41(37,38)39-20-13-9-18(10-14-20)17-24(27(31)32)28-40(35,36)21-15-11-19(12-16-21)30(33)34/h3-16,24,28H,17H2,1-2H3,(H,31,32)/t24-/m0/s1
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 2.50E+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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM84607
PNG
(Dansyl derivative, 2R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1c(I)cc2C[C@H](N(Cc2c1I)S(=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O |r|
Show InChI InChI=1S/C34H31I2N3O7S2/c1-37(2)27-13-5-11-23-21(27)9-7-15-30(23)47(42,43)39-19-25-20(18-29(39)34(40)41)17-26(35)33(32(25)36)46-48(44,45)31-16-8-10-22-24(31)12-6-14-28(22)38(3)4/h5-17,29H,18-19H2,1-4H3,(H,40,41)/t29-/m0/s1
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PubMed
 3.60E+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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM84606
PNG
(Dansyl derivative, 9R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)S(=O)(=O)c1cc(Br)c(Br)s1)C(O)=O |r|
Show InChI InChI=1S/C26H22Br2N2O7S3/c1-29(2)21-7-3-6-19-18(21)5-4-8-23(19)40(35,36)37-17-10-9-15-12-22(26(31)32)30(14-16(15)11-17)39(33,34)24-13-20(27)25(28)38-24/h3-11,13,22H,12,14H2,1-2H3,(H,31,32)/t22-/m0/s1
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 4.00E+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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM84598
PNG
(Dansyl derivative, 2L)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](Cc1cc(I)c(OS(=O)(=O)c2cccc3c(cccc23)N(C)C)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C33H31I2N3O7S2/c1-37(2)28-13-5-11-23-21(28)9-7-15-30(23)46(41,42)36-27(33(39)40)19-20-17-25(34)32(26(35)18-20)45-47(43,44)31-16-8-10-22-24(31)12-6-14-29(22)38(3)4/h5-18,27,36H,19H2,1-4H3,(H,39,40)/t27-/m0/s1
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 4.40E+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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM36699
PNG
(Dansyl derivative, 8L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H28N2O7S2/c1-30(2)26-12-6-11-24-23(26)10-7-13-27(24)39(35,36)37-22-16-14-20(15-17-22)18-25(28(31)32)29-38(33,34)19-21-8-4-3-5-9-21/h3-17,25,29H,18-19H2,1-2H3,(H,31,32)/t25-/m0/s1
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 4.70E+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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM84601
PNG
(Dansyl derivative, 5R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)S(=O)(=O)c1ccc(cc1N(=O)=O)C(F)(F)F)C(O)=O |r|
Show InChI InChI=1S/C29H24F3N3O9S2/c1-33(2)23-7-3-6-22-21(23)5-4-8-26(22)46(42,43)44-20-11-9-17-14-25(28(36)37)34(16-18(17)13-20)45(40,41)27-12-10-19(29(30,31)32)15-24(27)35(38)39/h3-13,15,25H,14,16H2,1-2H3,(H,36,37)/t25-/m0/s1
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 5.50E+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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM84602
PNG
(Dansyl derivative, 6L)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)CC23CCC(C(=O)C2)C3(C)C)C(O)=O)cc1 |r,TLB:33:32:29.30:35|
Show InChI InChI=1S/C31H36N2O8S2/c1-30(2)24-15-16-31(30,18-27(24)34)19-42(37,38)32-25(29(35)36)17-20-11-13-21(14-12-20)41-43(39,40)28-10-6-7-22-23(28)8-5-9-26(22)33(3)4/h5-14,24-25,32H,15-19H2,1-4H3,(H,35,36)/t24?,25-,31?/m0/s1
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 5.80E+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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM84599
PNG
(Dansyl derivative, 3R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)S(=O)(=O)c1ccc(cc1)N(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C28H25N3O9S2/c1-29(2)25-7-3-6-24-23(25)5-4-8-27(24)42(38,39)40-21-12-9-18-16-26(28(32)33)30(17-19(18)15-21)41(36,37)22-13-10-20(11-14-22)31(34)35/h3-15,26H,16-17H2,1-2H3,(H,32,33)/t26-/m0/s1
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 5.90E+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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM36696
PNG
(Dansyl derivative, 5L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(cc2N(=O)=O)C(F)(F)F)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H24F3N3O9S2/c1-33(2)23-7-3-6-21-20(23)5-4-8-25(21)45(41,42)43-19-12-9-17(10-13-19)15-22(27(35)36)32-44(39,40)26-14-11-18(28(29,30)31)16-24(26)34(37)38/h3-14,16,22,32H,15H2,1-2H3,(H,35,36)/t22-/m0/s1
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 6.70E+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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM84607
PNG
(Dansyl derivative, 2R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1c(I)cc2C[C@H](N(Cc2c1I)S(=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O |r|
Show InChI InChI=1S/C34H31I2N3O7S2/c1-37(2)27-13-5-11-23-21(27)9-7-15-30(23)47(42,43)39-19-25-20(18-29(39)34(40)41)17-26(35)33(32(25)36)46-48(44,45)31-16-8-10-22-24(31)12-6-14-28(22)38(3)4/h5-17,29H,18-19H2,1-4H3,(H,40,41)/t29-/m0/s1
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 7.00E+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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM84598
PNG
(Dansyl derivative, 2L)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](Cc1cc(I)c(OS(=O)(=O)c2cccc3c(cccc23)N(C)C)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C33H31I2N3O7S2/c1-37(2)28-13-5-11-23-21(28)9-7-15-30(23)46(41,42)36-27(33(39)40)19-20-17-25(34)32(26(35)18-20)45-47(43,44)31-16-8-10-22-24(31)12-6-14-29(22)38(3)4/h5-18,27,36H,19H2,1-4H3,(H,39,40)/t27-/m0/s1
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 8.20E+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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM84604
PNG
(Dansyl derivative, 7R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)C(=O)c1ccc2ccccc2c1)C(O)=O |r|
Show InChI InChI=1S/C33H28N2O6S/c1-34(2)29-11-5-10-28-27(29)9-6-12-31(28)42(39,40)41-26-16-15-23-19-30(33(37)38)35(20-25(23)18-26)32(36)24-14-13-21-7-3-4-8-22(21)17-24/h3-18,30H,19-20H2,1-2H3,(H,37,38)/t30-/m0/s1
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 9.40E+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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM84605
PNG
(Dansyl derivative, 8R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)S(=O)(=O)Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C29H28N2O7S2/c1-30(2)26-12-6-11-25-24(26)10-7-13-28(25)40(36,37)38-23-15-14-21-17-27(29(32)33)31(18-22(21)16-23)39(34,35)19-20-8-4-3-5-9-20/h3-16,27H,17-19H2,1-2H3,(H,32,33)/t27-/m0/s1
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 1.00E+4n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM84597
PNG
(Dansyl derivative, rigid DDT, 1R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)S(=O)(=O)c1cccc2c(cccc12)N(C)C)C(O)=O |r|
Show InChI InChI=1S/C34H33N3O7S2/c1-35(2)29-13-5-11-27-25(29)9-7-15-32(27)45(40,41)37-21-23-19-24(18-17-22(23)20-31(37)34(38)39)44-46(42,43)33-16-8-10-26-28(33)12-6-14-30(26)36(3)4/h5-19,31H,20-21H2,1-4H3,(H,38,39)/t31-/m0/s1
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PubMed
 1.30E+4n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM84600
PNG
(Dansyl derivative, 4R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)C(=O)c1ccc(cc1)N(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C29H25N3O8S/c1-30(2)25-7-3-6-24-23(25)5-4-8-27(24)41(38,39)40-22-14-11-19-16-26(29(34)35)31(17-20(19)15-22)28(33)18-9-12-21(13-10-18)32(36)37/h3-15,26H,16-17H2,1-2H3,(H,34,35)/t26-/m0/s1
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PubMed
 1.50E+4n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM36700
PNG
(Dansyl derivative, 4L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc(cc2)N(=O)=O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H25N3O8S/c1-30(2)25-7-3-6-23-22(25)5-4-8-26(23)40(37,38)39-21-15-9-18(10-16-21)17-24(28(33)34)29-27(32)19-11-13-20(14-12-19)31(35)36/h3-16,24H,17H2,1-2H3,(H,29,32)(H,33,34)/t24-/m0/s1
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PubMed
 1.50E+4n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM36703
PNG
(Dansyl derivative, 7L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3ccccc3c2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C32H28N2O6S/c1-34(2)29-11-5-10-27-26(29)9-6-12-30(27)41(38,39)40-25-17-13-21(14-18-25)19-28(32(36)37)33-31(35)24-16-15-22-7-3-4-8-23(22)20-24/h3-18,20,28H,19H2,1-2H3,(H,33,35)(H,36,37)/t28-/m0/s1
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PubMed
 1.70E+4n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM84599
PNG
(Dansyl derivative, 3R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)S(=O)(=O)c1ccc(cc1)N(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C28H25N3O9S2/c1-29(2)25-7-3-6-24-23(25)5-4-8-27(24)42(38,39)40-21-12-9-18-16-26(28(32)33)30(17-19(18)15-21)41(36,37)22-13-10-20(11-14-22)31(34)35/h3-15,26H,16-17H2,1-2H3,(H,32,33)/t26-/m0/s1
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PubMed
 2.30E+4n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM84603
PNG
(Dansyl derivative, 6R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)S(=O)(=O)CC12CCC(C(=O)C1)C2(C)C)C(O)=O |r,TLB:36:35:32.33:38|
Show InChI InChI=1S/C32H36N2O8S2/c1-31(2)25-13-14-32(31,17-28(25)35)19-43(38,39)34-18-21-15-22(12-11-20(21)16-27(34)30(36)37)42-44(40,41)29-10-6-7-23-24(29)8-5-9-26(23)33(3)4/h5-12,15,25,27H,13-14,16-19H2,1-4H3,(H,36,37)/t25?,27-,32?/m0/s1
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 2.30E+4n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM36686
PNG
(Dansyl derivative, 9L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cc(Br)c(Br)s2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C25H22Br2N2O7S3/c1-29(2)21-7-3-6-18-17(21)5-4-8-22(18)39(34,35)36-16-11-9-15(10-12-16)13-20(25(30)31)28-38(32,33)23-14-19(26)24(27)37-23/h3-12,14,20,28H,13H2,1-2H3,(H,30,31)/t20-/m0/s1
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 2.70E+4n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM84600
PNG
(Dansyl derivative, 4R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)C(=O)c1ccc(cc1)N(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C29H25N3O8S/c1-30(2)25-7-3-6-24-23(25)5-4-8-27(24)41(38,39)40-22-14-11-19-16-26(29(34)35)31(17-20(19)15-22)28(33)18-9-12-21(13-10-18)32(36)37/h3-15,26H,16-17H2,1-2H3,(H,34,35)/t26-/m0/s1
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PubMed
 3.60E+4n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM84606
PNG
(Dansyl derivative, 9R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)S(=O)(=O)c1cc(Br)c(Br)s1)C(O)=O |r|
Show InChI InChI=1S/C26H22Br2N2O7S3/c1-29(2)21-7-3-6-19-18(21)5-4-8-23(19)40(35,36)37-17-10-9-15-12-22(26(31)32)30(14-16(15)11-17)39(33,34)24-13-20(27)25(28)38-24/h3-11,13,22H,12,14H2,1-2H3,(H,31,32)/t22-/m0/s1
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PubMed
 6.00E+4n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM84601
PNG
(Dansyl derivative, 5R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)S(=O)(=O)c1ccc(cc1N(=O)=O)C(F)(F)F)C(O)=O |r|
Show InChI InChI=1S/C29H24F3N3O9S2/c1-33(2)23-7-3-6-22-21(23)5-4-8-26(22)46(42,43)44-20-11-9-17-14-25(28(36)37)34(16-18(17)13-20)45(40,41)27-12-10-19(29(30,31)32)15-24(27)35(38)39/h3-13,15,25H,14,16H2,1-2H3,(H,36,37)/t25-/m0/s1
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PubMed
 6.10E+4n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM84603
PNG
(Dansyl derivative, 6R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)S(=O)(=O)CC12CCC(C(=O)C1)C2(C)C)C(O)=O |r,TLB:36:35:32.33:38|
Show InChI InChI=1S/C32H36N2O8S2/c1-31(2)25-13-14-32(31,17-28(25)35)19-43(38,39)34-18-21-15-22(12-11-20(21)16-27(34)30(36)37)42-44(40,41)29-10-6-7-23-24(29)8-5-9-26(23)33(3)4/h5-12,15,25,27H,13-14,16-19H2,1-4H3,(H,36,37)/t25?,27-,32?/m0/s1
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PubMed
 1.31E+5n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM84605
PNG
(Dansyl derivative, 8R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)S(=O)(=O)Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C29H28N2O7S2/c1-30(2)26-12-6-11-25-24(26)10-7-13-28(25)40(36,37)38-23-15-14-21-17-27(29(32)33)31(18-22(21)16-23)39(34,35)19-20-8-4-3-5-9-20/h3-16,27H,17-19H2,1-2H3,(H,32,33)/t27-/m0/s1
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PubMed
 1.94E+5n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM36696
PNG
(Dansyl derivative, 5L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(cc2N(=O)=O)C(F)(F)F)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H24F3N3O9S2/c1-33(2)23-7-3-6-21-20(23)5-4-8-25(21)45(41,42)43-19-12-9-17(10-13-19)15-22(27(35)36)32-44(39,40)26-14-11-18(28(29,30)31)16-24(26)34(37)38/h3-14,16,22,32H,15H2,1-2H3,(H,35,36)/t22-/m0/s1
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>6.36E+5n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM36701
PNG
(Dansyl derivative, 3L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(cc2)N(=O)=O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C27H25N3O9S2/c1-29(2)25-7-3-6-23-22(25)5-4-8-26(23)41(37,38)39-20-13-9-18(10-14-20)17-24(27(31)32)28-40(35,36)21-15-11-19(12-16-21)30(33)34/h3-16,24,28H,17H2,1-2H3,(H,31,32)/t24-/m0/s1
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>1.33E+6n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM36700
PNG
(Dansyl derivative, 4L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc(cc2)N(=O)=O)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H25N3O8S/c1-30(2)25-7-3-6-23-22(25)5-4-8-26(23)40(37,38)39-21-15-9-18(10-16-21)17-24(28(33)34)29-27(32)19-11-13-20(14-12-19)31(35)36/h3-16,24H,17H2,1-2H3,(H,29,32)(H,33,34)/t24-/m0/s1
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>1.33E+6n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM36686
PNG
(Dansyl derivative, 9L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cc(Br)c(Br)s2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C25H22Br2N2O7S3/c1-29(2)21-7-3-6-18-17(21)5-4-8-22(18)39(34,35)36-16-11-9-15(10-12-16)13-20(25(30)31)28-38(32,33)23-14-19(26)24(27)37-23/h3-12,14,20,28H,13H2,1-2H3,(H,30,31)/t20-/m0/s1
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>1.33E+6n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM84602
PNG
(Dansyl derivative, 6L)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)CC23CCC(C(=O)C2)C3(C)C)C(O)=O)cc1 |r,TLB:33:32:29.30:35|
Show InChI InChI=1S/C31H36N2O8S2/c1-30(2)24-15-16-31(30,18-27(24)34)19-42(37,38)32-25(29(35)36)17-20-11-13-21(14-12-20)41-43(39,40)28-10-6-7-22-23(28)8-5-9-26(22)33(3)4/h5-14,24-25,32H,15-19H2,1-4H3,(H,35,36)/t24?,25-,31?/m0/s1
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>1.34E+6n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM36703
PNG
(Dansyl derivative, 7L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3ccccc3c2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C32H28N2O6S/c1-34(2)29-11-5-10-27-26(29)9-6-12-30(27)41(38,39)40-25-17-13-21(14-18-25)19-28(32(36)37)33-31(35)24-16-15-22-7-3-4-8-23(22)20-24/h3-18,20,28H,19H2,1-2H3,(H,33,35)(H,36,37)/t28-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
>1.47E+6n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM84604
PNG
(Dansyl derivative, 7R)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc2C[C@H](N(Cc2c1)C(=O)c1ccc2ccccc2c1)C(O)=O |r|
Show InChI InChI=1S/C33H28N2O6S/c1-34(2)29-11-5-10-28-27(29)9-6-12-31(28)42(39,40)41-26-16-15-23-19-30(33(37)38)35(20-25(23)18-26)32(36)24-14-13-21-7-3-4-8-22(21)17-24/h3-18,30H,19-20H2,1-2H3,(H,37,38)/t30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1.53E+6n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM36699
PNG
(Dansyl derivative, 8L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H28N2O7S2/c1-30(2)26-12-6-11-24-23(26)10-7-13-27(24)39(35,36)37-22-16-14-20(15-17-22)18-25(28(31)32)29-38(33,34)19-21-8-4-3-5-9-21/h3-17,25,29H,18-19H2,1-2H3,(H,31,32)/t25-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
>1.80E+6n/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...

Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%