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Compile Data Set for Download or QSAR

Found 339 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase (TS)' AND taxid = 1582   
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)


(Lactobacillus casei)
BDBM50161776
PNG
((S)-2-(5-Benzyloxycarbonylamino-naphthalene-1-sulf...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3c(NC(=O)OCc4ccccc4)cccc23)C(O)=O)cc1
Show InChI InChI=1S/C39H35N3O9S2/c1-42(2)35-17-7-15-32-30(35)13-9-19-37(32)53(48,49)51-28-22-20-26(21-23-28)24-34(38(43)44)41-52(46,47)36-18-8-12-29-31(36)14-6-16-33(29)40-39(45)50-25-27-10-4-3-5-11-27/h3-23,34,41H,24-25H2,1-2H3,(H,40,45)(H,43,44)/t34-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Lactobacillus casei


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


(Lactobacillus casei)
BDBM50161777
PNG
((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(ccc23)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C31H27N3O9S2/c1-33(2)28-9-4-8-26-25(28)7-5-11-30(26)45(41,42)43-23-15-12-20(13-16-23)18-27(31(35)36)32-44(39,40)29-10-3-6-21-19-22(34(37)38)14-17-24(21)29/h3-17,19,27,32H,18H2,1-2H3,(H,35,36)/t27-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Lactobacillus casei


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


(Lactobacillus casei)
BDBM50161775
PNG
((S)-2-(6-Amino-naphthalene-1-sulfonylamino)-3-[4-(...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(N)ccc23)C(O)=O)cc1
Show InChI InChI=1S/C31H29N3O7S2/c1-34(2)28-9-4-8-26-25(28)7-5-11-30(26)43(39,40)41-23-15-12-20(13-16-23)18-27(31(35)36)33-42(37,38)29-10-3-6-21-19-22(32)14-17-24(21)29/h3-17,19,27,33H,18,32H2,1-2H3,(H,35,36)/t27-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Lactobacillus casei


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


(Lactobacillus casei)
BDBM50161778
PNG
((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cc3nnoc3c3ccccc23)C(O)=O)cc1
Show InChI InChI=1S/C31H26N4O8S2/c1-35(2)27-11-5-10-22-21(27)9-6-12-28(22)45(40,41)43-20-15-13-19(14-16-20)17-26(31(36)37)33-44(38,39)29-18-25-30(42-34-32-25)24-8-4-3-7-23(24)29/h3-16,18,26,33H,17H2,1-2H3,(H,36,37)/t26-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Lactobacillus casei


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


(Lactobacillus casei)
BDBM50161780
PNG
((S)-2-(4-Benzyloxycarbonylamino-naphthalene-1-sulf...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)c3ccccc23)C(O)=O)cc1
Show InChI InChI=1S/C39H35N3O9S2/c1-42(2)35-16-8-15-32-30(35)14-9-17-37(32)53(48,49)51-28-20-18-26(19-21-28)24-34(38(43)44)41-52(46,47)36-23-22-33(29-12-6-7-13-31(29)36)40-39(45)50-25-27-10-4-3-5-11-27/h3-23,34,41H,24-25H2,1-2H3,(H,40,45)(H,43,44)/t34-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Lactobacillus casei


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


(Lactobacillus casei)
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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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Thymidylate Synthase in L. casei,


J Med Chem 29: 478-82 (1986)

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


(Lactobacillus casei)
BDBM50022238
PNG
((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...)
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)/t5-,6+,7+/m0/s1
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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometri...


J Med Chem 20: 1469-73 (1977)

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


(Lactobacillus casei)
BDBM50022238
PNG
((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...)
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)/t5-,6+,7+/m0/s1
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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of thymidylate synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by r...


J Med Chem 22: 1137-9 (1979)

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


(Lactobacillus casei)
BDBM50085615
PNG
(CHEMBL129330 | Phosphoric acid mono-{5-[5-(3-fluor...)
Show SMILES OC1CC(OC1COP(O)(O)=O)n1cc(C#CCF)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H14FN2O8P/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/h5,8-10,16H,3-4,6H2,(H,14,17,18)(H2,19,20,21)
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15n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
The compound was evaluated for the binding affinity against L. casei dTMP synthase using spectrophotometric assay


Bioorg Med Chem Lett 10: 391-4 (2000)

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


(Lactobacillus casei)
BDBM50016806
PNG
(CHEMBL1236552)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2-3,6-8,14H,1,4H2,(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
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17n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometri...


J Med Chem 20: 1469-73 (1977)

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


(Lactobacillus casei)
BDBM50010241
PNG
(CHEMBL1234672)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc([N+]([O-])=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12N3O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)11-2-4(12(16)17)8(14)10-9(11)15/h2,5-7,13H,1,3H2,(H,10,14,15)(H2,18,19,20)/t5-,6+,7+/m0/s1
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29n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of thymidylate synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by r...


J Med Chem 22: 1137-9 (1979)

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


(Lactobacillus casei)
BDBM50010236
PNG
(CHEMBL3144200)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(c(=O)[nH]c1=O)C(F)(F)F
Show InChI InChI=1S/C10H12F3N2O8P/c11-10(12,13)4-2-15(9(18)14-8(4)17)7-1-5(16)6(23-7)3-22-24(19,20)21/h2,5-7,16H,1,3H2,(H,14,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1
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39n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of thymidylate synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by r...


J Med Chem 22: 1137-9 (1979)

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


(Lactobacillus casei)
BDBM50010236
PNG
(CHEMBL3144200)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(c(=O)[nH]c1=O)C(F)(F)F
Show InChI InChI=1S/C10H12F3N2O8P/c11-10(12,13)4-2-15(9(18)14-8(4)17)7-1-5(16)6(23-7)3-22-24(19,20)21/h2,5-7,16H,1,3H2,(H,14,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1
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39n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometri...


J Med Chem 20: 1469-73 (1977)

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


(Lactobacillus casei)
BDBM50000038
PNG
(CHEMBL3228321)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(S)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H13N2O8PS/c12-4-1-7(19-5(4)3-18-20(15,16)17)11-2-6(21)8(13)10-9(11)14/h2,4-5,7,12,21H,1,3H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+/m0/s1
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40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of thymidylate synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by r...


J Med Chem 22: 1137-9 (1979)

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


(Lactobacillus casei)
BDBM50000038
PNG
(CHEMBL3228321)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(S)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H13N2O8PS/c12-4-1-7(19-5(4)3-18-20(15,16)17)11-2-6(21)8(13)10-9(11)14/h2,4-5,7,12,21H,1,3H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+/m0/s1
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48n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dichloromethotrexate-resistant Lactobacillus casei thymidylate synthase by Dixon plot method


J Med Chem 22: 618-21 (1979)

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


(Lactobacillus casei)
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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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)


(Lactobacillus casei)
BDBM50000037
PNG
(CHEMBL3228320)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc([SeH])c(=O)[nH]c1=O
Show InChI InChI=1S/C9H13N2O8PSe/c12-4-1-7(19-5(4)3-18-20(15,16)17)11-2-6(21)8(13)10-9(11)14/h2,4-5,7,12,21H,1,3H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+/m0/s1
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60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of dichloromethotrexate-resistant Lactobacillus casei thymidylate synthase using 5-mercapto-2'-deoxyuridylate as su...


J Med Chem 22: 618-21 (1979)

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


(Lactobacillus casei)
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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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)


(Lactobacillus casei)
BDBM50028378
PNG
(CHEMBL28799 | Phosphoric acid mono-[5-(5-ethynyl-2...)
Show SMILES OC1CC(OC1COP(O)(O)=O)n1cc(C#C)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H13N2O8P/c1-2-6-4-13(11(16)12-10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h1,4,7-9,14H,3,5H2,(H,12,15,16)(H2,17,18,19)
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)

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


(Lactobacillus casei)
BDBM50016343
PNG
(2-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-m...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C32H43N11O8/c1-43(18-20-17-38-29-27(39-20)28(33)41-32(34)42-29)21-10-8-19(9-11-21)30(49)37-16-3-6-24(45)35-14-2-5-23(44)36-15-4-7-25(46)40-22(31(50)51)12-13-26(47)48/h8-11,17,22H,2-7,12-16,18H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,40,46)(H,47,48)(H,50,51)(H4,33,34,38,41,42)
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130n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei


J Med Chem 29: 1872-6 (1986)

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


(Lactobacillus casei)
BDBM50016340
PNG
(2-[4-(4-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmet...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C40H57N13O10/c1-53(24-26-23-48-37-35(49-26)36(41)51-40(42)52-37)27-14-12-25(13-15-27)38(61)47-22-5-10-32(57)45-20-3-8-30(55)43-18-2-7-29(54)44-19-4-9-31(56)46-21-6-11-33(58)50-28(39(62)63)16-17-34(59)60/h12-15,23,28H,2-11,16-22,24H2,1H3,(H,43,55)(H,44,54)(H,45,57)(H,46,56)(H,47,61)(H,50,58)(H,59,60)(H,62,63)(H4,41,42,48,51,52)
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172n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei


J Med Chem 29: 1872-6 (1986)

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


(Lactobacillus casei)
BDBM50016339
PNG
(2-(4-{4-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C36H50N12O9/c1-48(21-23-20-43-33-31(44-23)32(37)46-36(38)47-33)24-12-10-22(11-13-24)34(55)42-19-4-8-28(51)40-17-2-6-26(49)39-16-3-7-27(50)41-18-5-9-29(52)45-25(35(56)57)14-15-30(53)54/h10-13,20,25H,2-9,14-19,21H2,1H3,(H,39,49)(H,40,51)(H,41,50)(H,42,55)(H,45,52)(H,53,54)(H,56,57)(H4,37,38,43,46,47)
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189n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei


J Med Chem 29: 1872-6 (1986)

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


(Lactobacillus casei)
BDBM50010239
PNG
(CHEMBL1236538)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(Cl)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12ClN2O8P/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)/t5-,6+,7+/m0/s1
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190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed dTMP formation using dUMP as substrate by spectrophotometri...


J Med Chem 20: 1469-73 (1977)

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


(Lactobacillus casei)
BDBM50010239
PNG
(CHEMBL1236538)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(Cl)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12ClN2O8P/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)/t5-,6+,7+/m0/s1
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190n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of thymidylate synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by r...


J Med Chem 22: 1137-9 (1979)

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


(Lactobacillus casei)
BDBM50028374
PNG
(CHEMBL278466 | Phosphoric acid mono-[5-(5-chloro-2...)
Show SMILES OC1CC(OC1COP(O)(O)=O)n1cc(Cl)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12ClN2O8P/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)
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)

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


(Lactobacillus casei)
BDBM50016342
PNG
(2-[4-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-meth...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C28H36N10O7/c1-38(15-17-14-33-25-23(34-17)24(29)36-28(30)37-25)18-8-6-16(7-9-18)26(43)32-13-2-4-20(39)31-12-3-5-21(40)35-19(27(44)45)10-11-22(41)42/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,31,39)(H,32,43)(H,35,40)(H,41,42)(H,44,45)(H4,29,30,33,36,37)
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205n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei


J Med Chem 29: 1872-6 (1986)

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


(Lactobacillus casei)
BDBM50023636
PNG
(Phosphoric acid mono-{5-[5-(4-benzyloxy-phenyl)-2,...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H23N2O9P/c25-18-10-20(33-19(18)13-32-34(28,29)30)24-11-17(21(26)23-22(24)27)15-6-8-16(9-7-15)31-12-14-4-2-1-3-5-14/h1-9,11,18-20,25H,10,12-13H2,(H,23,26,27)(H2,28,29,30)/p-2
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310n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


J Med Chem 31: 1141-7 (1988)

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


(Lactobacillus casei)
BDBM50149206
PNG
((S)-2-{4-[(R)-2-(2-Carboxy-ethylcarbamoyl)-pyrroli...)
Show SMILES OC(=O)CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m0/s1
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330n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Tested for binding affinity towards thymidylate synthase


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


(Lactobacillus casei)
BDBM50016341
PNG
(2-(4-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NCCCC(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H29N9O6/c1-33(12-14-11-28-21-19(29-14)20(25)31-24(26)32-21)15-6-4-13(5-7-15)22(37)27-10-2-3-17(34)30-16(23(38)39)8-9-18(35)36/h4-7,11,16H,2-3,8-10,12H2,1H3,(H,27,37)(H,30,34)(H,35,36)(H,38,39)(H4,25,26,28,31,32)
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336n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei


J Med Chem 29: 1872-6 (1986)

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


(Lactobacillus casei)
BDBM50443313
PNG
(CHEMBL3088233)
Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1cccc(c1)C#N
Show InChI InChI=1S/C19H9NO4/c20-10-11-3-1-4-12(9-11)18(21)23-15-7-8-16-17-13(15)5-2-6-14(17)19(22)24-16/h1-9H
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390n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates


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


(Lactobacillus casei)
BDBM50404974
PNG
(5-NITRO-DUMP | CHEMBL2051758)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cc([N+]([O-])=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12N3O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)11-2-4(12(16)17)8(14)10-9(11)15/h2,5-7,13H,1,3H2,(H,10,14,15)(H2,18,19,20)/p-2/t5-,6+,7+/m0/s1
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500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inactivation of thymidylate synthetase measured asKi at 6.8 pH 30 degrees centigrade temp


J Med Chem 26: 1028-36 (1983)

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


(Lactobacillus casei)
BDBM50027919
PNG
(5-fluoro-deoxyuridinemonophosphate | CHEMBL416879)
Show SMILES OC1CC(OC1OP([O-])([O-])=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C8H10FN2O8P/c9-3-2-11(8(14)10-6(3)13)5-1-4(12)7(18-5)19-20(15,16)17/h2,4-5,7,12H,1H2,(H,10,13,14)(H2,15,16,17)/p-2
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500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inactivation of thymidylate synthetase measured asKi at 6.8 pH 30 degrees centigrade temp


J Med Chem 26: 1028-36 (1983)

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


(Lactobacillus casei)
BDBM50028122
PNG
(2-Amino-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one ...)
Show SMILES Nc1nc2[nH]ccc2c(=O)[nH]1
Show InChI InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)
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550n/an/an/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Binding affinity against TS


J Med Chem 37: 1616-24 (1994)

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


(Lactobacillus casei)
BDBM50010240
PNG
(CHEMBL3246102)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C#N)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H12N3O8P/c11-2-5-3-13(10(16)12-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h3,6-8,14H,1,4H2,(H,12,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
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550n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of thymidylate synthase purified from methotrexate-resistant Lactobacillus casei using 2'-deoxy[5-3H]uridine 5'-phosphate by r...


J Med Chem 22: 1137-9 (1979)

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


(Lactobacillus casei)
BDBM50021748
PNG
(CHEMBL415447 | Phosphoric acid mono-{5-[5-(4,5-dim...)
Show SMILES CC1=C(C)C(=O)C(=CC1=O)c1cn(C2CC(O)C(COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19N2O10P/c1-7-8(2)15(22)9(3-11(7)20)10-5-19(17(24)18-16(10)23)14-4-12(21)13(29-14)6-28-30(25,26)27/h3,5,12-14,21H,4,6H2,1-2H3,(H,18,23,24)(H2,25,26,27)
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590n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)

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


(Lactobacillus casei)
BDBM50023645
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-p-tolyl-3,4-d...)
Show SMILES Cc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H19N2O8P/c1-9-2-4-10(5-3-9)11-7-18(16(21)17-15(11)20)14-6-12(19)13(26-14)8-25-27(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2
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610n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


J Med Chem 31: 1141-7 (1988)

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


(Lactobacillus casei)
BDBM50021750
PNG
(CHEMBL132934 | Phosphoric acid mono-{3-hydroxy-5-[...)
Show SMILES CC1=C(C(=O)c2ccccc2C1=O)c1cn(C2CC(O)C(COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H19N2O10P/c1-9-16(18(25)11-5-3-2-4-10(11)17(9)24)12-7-22(20(27)21-19(12)26)15-6-13(23)14(32-15)8-31-33(28,29)30/h2-5,7,13-15,23H,6,8H2,1H3,(H,21,26,27)(H2,28,29,30)
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610n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)

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


(Lactobacillus casei)
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



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay


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


(Lactobacillus casei)
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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700 -34.5n/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...


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


(Lactobacillus casei)
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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700 -34.5n/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
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(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
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...


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


(Lactobacillus casei)
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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800 -34.2n/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
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
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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800 -34.2n/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...


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


(Lactobacillus casei)
BDBM18768
PNG
(1,8-naphthalein derivative, 15 | 4,4-bis(3,5-dibro...)
Show SMILES Oc1c(Br)cc(cc1Br)C1(OC(=O)c2cccc3cccc1c23)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C24H12Br4O4/c25-16-7-12(8-17(26)21(16)29)24(13-9-18(27)22(30)19(28)10-13)15-6-2-4-11-3-1-5-14(20(11)15)23(31)32-24/h1-10,29-30H
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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
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023647
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-phenyl-3,4-di...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/p-2
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960n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


J Med Chem 31: 1141-7 (1988)

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


(Lactobacillus casei)
BDBM50251163
PNG
(2-[(3,4-Dichloro-phenyl)amino]-3-phenyl-5,7-diamin...)
Show SMILES Nc1cc(N)c2nc(c(Nc3ccc(Cl)c(Cl)c3)nc2c1)-c1ccccc1
Show InChI InChI=1S/C20H15Cl2N5/c21-14-7-6-13(10-15(14)22)25-20-18(11-4-2-1-3-5-11)27-19-16(24)8-12(23)9-17(19)26-20/h1-10H,23-24H2,(H,25,26)
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1.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthase


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


(Lactobacillus casei)
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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1.00E+3 -33.7n/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
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023637
PNG
(Phosphoric acid mono-{5-[5-(4-amino-phenyl)-2,4-di...)
Show SMILES Nc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H18N3O8P/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,5,7,16H2,(H,17,20,21)(H2,22,23,24)/p-2
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1.13E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


J Med Chem 31: 1141-7 (1988)

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


(Lactobacillus casei)
BDBM50443314
PNG
(CHEMBL3088232)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C18H9NO6/c20-17(10-4-6-11(7-5-10)19(22)23)24-14-8-9-15-16-12(14)2-1-3-13(16)18(21)25-15/h1-9H
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1.20E+3n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates


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


(Lactobacillus casei)
BDBM50023640
PNG
(Phosphoric acid mono-{3-hydroxy-5-[5-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H19N2O9P/c1-25-10-4-2-9(3-5-10)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
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1.21E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


J Med Chem 31: 1141-7 (1988)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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