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Compile Data Set for Download or QSAR

Found 63 hits of ic50 for UniProtKB: P0A884   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31777
PNG
(thieno[2,3-d]pyrimidine deriv., 2)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H20N4O6S2/c1-2-12-15(14-17(28)23-20(21)24-18(14)32-12)31-10-5-3-9(4-6-10)16(27)22-11(19(29)30)7-8-13(25)26/h3-6,11H,2,7-8H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H3,21,23,24,28)/t11-/m0/s1
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n/an/a 18n/an/an/an/a7.430



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
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 |r|
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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n/an/a 19n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |r|
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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n/an/a 19n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31776
PNG
(thieno[2,3-d]pyrimidine deriv., 1)
Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H18N4O6S2/c1-8-14(13-16(27)22-19(20)23-17(13)30-8)31-10-4-2-9(3-5-10)15(26)21-11(18(28)29)6-7-12(24)25/h2-5,11H,6-7H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H3,20,22,23,27)/t11-/m0/s1
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n/an/a 40n/an/an/an/a7.430



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM242739
PNG
(US9422297, PDDF)
Show SMILES Nc1nc(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2[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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n/an/a 60n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


US Patent US9422297 (2016)

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


(Escherichia coli)
BDBM20676
PNG
((2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,5H-pyrro...)
Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H21N5O6/c1-10-8-14-16(18(29)24-20(21)23-14)25(10)9-11-2-4-12(5-3-11)17(28)22-13(19(30)31)6-7-15(26)27/h2-5,8,13H,6-7,9H2,1H3,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)/t13-/m0/s1
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n/an/a 69n/an/an/an/a7.430



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 |r|
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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n/an/a 72n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 48: 7215-22 (2005)


Article DOI: 10.1021/jm058234m
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18797
PNG
((2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,7H-pyrro...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H19N5O6S/c1-8-14(13-15(21-8)23-19(20)24-17(13)28)31-10-4-2-9(3-5-10)16(27)22-11(18(29)30)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t11-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18797
PNG
((2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,7H-pyrro...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H19N5O6S/c1-8-14(13-15(21-8)23-19(20)24-17(13)28)31-10-4-2-9(3-5-10)16(27)22-11(18(29)30)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t11-/m0/s1
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n/an/a 270n/an/an/an/a7.430



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18798
PNG
((2S)-2-{[4-({2-amino-6-ethyl-4-oxo-3H,4H,7H-pyrrol...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H21N5O6S/c1-2-11-15(14-16(22-11)24-20(21)25-18(14)29)32-10-5-3-9(4-6-10)17(28)23-12(19(30)31)7-8-13(26)27/h3-6,12H,2,7-8H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t12-/m0/s1
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n/an/a 540n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31783
PNG
(thieno[2,3-d]pyrimidine deriv., 2f)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C14H11Cl2N3OS2/c1-2-9-11(21-8-4-6(15)3-7(16)5-8)10-12(20)18-14(17)19-13(10)22-9/h3-5H,2H2,1H3,(H3,17,18,19,20)
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n/an/a 1.20E+3n/an/an/an/a7.430



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31784
PNG
(thieno[2,3-d]pyrimidine deriv., 2g)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1
Show InChI InChI=1S/C18H15N3OS2/c1-2-13-15(14-16(22)20-18(19)21-17(14)24-13)23-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3,(H3,19,20,21,22)
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n/an/a 1.40E+3n/an/an/an/a7.430



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM20680
PNG
(2-amino-5-[(4-chlorophenyl)methyl]-6-methyl-3H,4H,...)
Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H13ClN4O/c1-8-6-11-12(13(20)18-14(16)17-11)19(8)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H3,16,17,18,20)
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n/an/a 1.50E+3n/an/an/an/a7.430



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31780
PNG
(thieno[2,3-d]pyrimidine deriv., 2c)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H12N4O3S2/c1-2-9-11(10-12(19)16-14(15)17-13(10)23-9)22-8-5-3-7(4-6-8)18(20)21/h3-6H,2H2,1H3,(H3,15,16,17,19)
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n/an/a 1.70E+3n/an/an/an/a7.430



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31789
PNG
(thieno[2,3-d]pyrimidine deriv., 2l)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(OC)cc(OC)c1
Show InChI InChI=1S/C16H17N3O3S2/c1-4-11-13(12-14(20)18-16(17)19-15(12)24-11)23-10-6-8(21-2)5-9(7-10)22-3/h5-7H,4H2,1-3H3,(H3,17,18,19,20)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31785
PNG
(thieno[2,3-d]pyrimidine deriv., 2h)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
Show InChI InChI=1S/C13H12N4OS2/c1-2-8-10(19-7-3-5-15-6-4-7)9-11(18)16-13(14)17-12(9)20-8/h3-6H,2H2,1H3,(H3,14,16,17,18)
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n/an/a 2.00E+3n/an/an/an/a7.430



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31790
PNG
(thieno[2,3-d]pyrimidine deriv., 2m)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1Cl
Show InChI InChI=1S/C14H12ClN3OS2/c1-2-8-11(20-9-6-4-3-5-7(9)15)10-12(19)17-14(16)18-13(10)21-8/h3-6H,2H2,1H3,(H3,16,17,18,19)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31787
PNG
(thieno[2,3-d]pyrimidine deriv., 2j)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)cc1
Show InChI InChI=1S/C14H12BrN3OS2/c1-2-9-11(20-8-5-3-7(15)4-6-8)10-12(19)17-14(16)18-13(10)21-9/h3-6H,2H2,1H3,(H3,16,17,18,19)
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n/an/a 2.20E+3n/an/an/an/a7.430



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31788
PNG
(thieno[2,3-d]pyrimidine deriv., 2k)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cccc(Cl)c1
Show InChI InChI=1S/C14H12ClN3OS2/c1-2-9-11(20-8-5-3-4-7(15)6-8)10-12(19)17-14(16)18-13(10)21-9/h3-6H,2H2,1H3,(H3,16,17,18,19)
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n/an/a 2.30E+3n/an/an/an/a7.430



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31782
PNG
(thieno[2,3-d]pyrimidine deriv., 2e)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H11Cl2N3OS2/c1-2-9-11(21-6-3-4-7(15)8(16)5-6)10-12(20)18-14(17)19-13(10)22-9/h3-5H,2H2,1H3,(H3,17,18,19,20)
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n/an/a 2.30E+3n/an/an/an/a7.430



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/s2
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n/an/a 2.30E+3n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


US Patent US9422297 (2016)

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


(Escherichia coli)
BDBM31779
PNG
(thieno[2,3-d]pyrimidine deriv., 2b)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3OS2/c1-2-9-11(20-8-5-3-7(15)4-6-8)10-12(19)17-14(16)18-13(10)21-9/h3-6H,2H2,1H3,(H3,16,17,18,19)
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n/an/a 2.50E+3n/an/an/an/a7.430



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31786
PNG
(thieno[2,3-d]pyrimidine deriv., 2i)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1
Show InChI InChI=1S/C14H12FN3OS2/c1-2-9-11(20-8-5-3-7(15)4-6-8)10-12(19)17-14(16)18-13(10)21-9/h3-6H,2H2,1H3,(H3,16,17,18,19)
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n/an/a 2.90E+3n/an/an/an/a7.430



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
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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n/an/a 5.00E+3n/an/an/an/an/an/a



University of California San Francisco



Assay Description
Affinity assay of specificities of thymidylate synthase (TS)inhibitors


Chem Biol 8: 981-95 (2001)

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


(Escherichia coli)
BDBM18795
PNG
((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 48: 7215-22 (2005)


Article DOI: 10.1021/jm058234m
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM20684
PNG
(2-amino-6-methyl-5-{[4-(trifluoromethoxy)phenyl]me...)
Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C15H13F3N4O2/c1-8-6-11-12(13(23)21-14(19)20-11)22(8)7-9-2-4-10(5-3-9)24-15(16,17)18/h2-6H,7H2,1H3,(H3,19,20,21,23)
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n/an/a 7.50E+3n/an/an/an/a7.430



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM20681
PNG
(2-amino-5-[(4-bromophenyl)methyl]-6-methyl-3H,4H,5...)
Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Br)cc1
Show InChI InChI=1S/C14H13BrN4O/c1-8-6-11-12(13(20)18-14(16)17-11)19(8)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H3,16,17,18,20)
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n/an/a 7.50E+3n/an/an/an/a7.430



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM20678
PNG
(2-amino-6-methyl-5-(pyridin-4-ylmethyl)-3H,4H,5H-p...)
Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccncc1
Show InChI InChI=1S/C13H13N5O/c1-8-6-10-11(12(19)17-13(14)16-10)18(8)7-9-2-4-15-5-3-9/h2-6H,7H2,1H3,(H3,14,16,17,19)
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n/an/a 1.20E+4n/an/an/an/a7.430



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18808
PNG
(2-amino-5-[(3,4-dichlorophenyl)sulfanyl]-6-methyl-...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C13H10Cl2N4OS/c1-5-10(21-6-2-3-7(14)8(15)4-6)9-11(17-5)18-13(16)19-12(9)20/h2-4H,1H3,(H4,16,17,18,19,20)
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n/an/a 1.30E+4n/an/an/an/a7.430



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM20682
PNG
(2-amino-6-methyl-5-[(4-nitrophenyl)methyl]-3H,4H,5...)
Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H13N5O3/c1-8-6-11-12(13(20)17-14(15)16-11)18(8)7-9-2-4-10(5-3-9)19(21)22/h2-6H,7H2,1H3,(H3,15,16,17,20)
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n/an/a 1.40E+4n/an/an/an/a7.430



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM20683
PNG
(2-amino-5-[(4-methoxyphenyl)methyl]-6-methyl-3H,4H...)
Show SMILES COc1ccc(Cn2c(C)cc3nc(N)[nH]c(=O)c23)cc1
Show InChI InChI=1S/C15H16N4O2/c1-9-7-12-13(14(20)18-15(16)17-12)19(9)8-10-3-5-11(21-2)6-4-10/h3-7H,8H2,1-2H3,(H3,16,17,18,20)
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n/an/a 1.50E+4n/an/an/an/a7.430



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


US Patent US9422297 (2016)

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


(Escherichia coli)
BDBM20686
PNG
(2-amino-5-[(3,5-dibromophenyl)methyl]-6-methyl-3H,...)
Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Br)cc(Br)c1
Show InChI InChI=1S/C14H12Br2N4O/c1-7-2-11-12(13(21)19-14(17)18-11)20(7)6-8-3-9(15)5-10(16)4-8/h2-5H,6H2,1H3,(H3,17,18,19,21)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18805
PNG
(2-amino-5-{[3,5-bis(trifluoromethyl)phenyl]sulfany...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H12F6N4OS/c1-2-9-11(10-12(24-9)25-14(23)26-13(10)27)28-8-4-6(15(17,18)19)3-7(5-8)16(20,21)22/h3-5H,2H2,1H3,(H4,23,24,25,26,27)
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Duquesne University



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


J Med Chem 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18802
PNG
(2-amino-5-[(4-bromophenyl)sulfanyl]-6-ethyl-3H,4H,...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)cc1
Show InChI InChI=1S/C14H13BrN4OS/c1-2-9-11(21-8-5-3-7(15)4-6-8)10-12(17-9)18-14(16)19-13(10)20/h3-6H,2H2,1H3,(H4,16,17,18,19,20)
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n/an/a>2.20E+4n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18799
PNG
(2-amino-5-[(3,4-dichlorophenyl)sulfanyl]-6-ethyl-3...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H12Cl2N4OS/c1-2-9-11(22-6-3-4-7(15)8(16)5-6)10-12(18-9)19-14(17)20-13(10)21/h3-5H,2H2,1H3,(H4,17,18,19,20,21)
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n/an/a>2.30E+4n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18804
PNG
(2-amino-5-[(3-bromophenyl)sulfanyl]-6-ethyl-3H,4H,...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cccc(Br)c1
Show InChI InChI=1S/C14H13BrN4OS/c1-2-9-11(21-8-5-3-4-7(15)6-8)10-12(17-9)18-14(16)19-13(10)20/h3-6H,2H2,1H3,(H4,16,17,18,19,20)
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Duquesne University



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


J Med Chem 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31781
PNG
(thieno[2,3-d]pyrimidine deriv., 2d)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(OC)ccc1OC
Show InChI InChI=1S/C16H17N3O3S2/c1-4-10-13(12-14(20)18-16(17)19-15(12)24-10)23-11-7-8(21-2)5-6-9(11)22-3/h5-7H,4H2,1-3H3,(H3,17,18,19,20)
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Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18800
PNG
(2-amino-6-ethyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H,...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H13N5O3S/c1-2-9-11(10-12(16-9)17-14(15)18-13(10)20)23-8-5-3-7(4-6-8)19(21)22/h3-6H,2H2,1H3,(H4,15,16,17,18,20)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18803
PNG
(2-amino-5-[(3-chlorophenyl)sulfanyl]-6-ethyl-3H,4H...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cccc(Cl)c1
Show InChI InChI=1S/C14H13ClN4OS/c1-2-9-11(21-8-5-3-4-7(15)6-8)10-12(17-9)18-14(16)19-13(10)20/h3-6H,2H2,1H3,(H4,16,17,18,19,20)
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n/an/a>2.60E+4n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18806
PNG
(2-amino-5-[(2,6-dimethylphenyl)sulfanyl]-6-ethyl-3...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1c(C)cccc1C
Show InChI InChI=1S/C16H18N4OS/c1-4-10-13(22-12-8(2)6-5-7-9(12)3)11-14(18-10)19-16(17)20-15(11)21/h5-7H,4H2,1-3H3,(H4,17,18,19,20,21)
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n/an/a>2.60E+4n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM20685
PNG
(2-amino-5-[(3,5-dichlorophenyl)methyl]-6-methyl-3H...)
Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C14H12Cl2N4O/c1-7-2-11-12(13(21)19-14(17)18-11)20(7)6-8-3-9(15)5-10(16)4-8/h2-5H,6H2,1H3,(H3,17,18,19,21)
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n/an/a>2.60E+4n/an/an/an/a7.430



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50314077
PNG
(5-(p-tolylthio)-9H-pyrimido[4,5-b]indole-2,4-diami...)
Show SMILES Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5S/c1-9-5-7-10(8-6-9)23-12-4-2-3-11-13(12)14-15(18)21-17(19)22-16(14)20-11/h2-8H,1H3,(H5,18,19,20,21,22)
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n/an/a>2.60E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


US Patent US9422297 (2016)

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


(Escherichia coli)
BDBM50314076
PNG
(5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
Show InChI InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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n/an/a>2.70E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


US Patent US9422297 (2016)

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


(Escherichia coli)
BDBM18801
PNG
(2-amino-6-ethyl-5-[(4-fluorophenyl)sulfanyl]-3H,4H...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1
Show InChI InChI=1S/C14H13FN4OS/c1-2-9-11(21-8-5-3-7(15)4-6-8)10-12(17-9)18-14(16)19-13(10)20/h3-6H,2H2,1H3,(H4,16,17,18,19,20)
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n/an/a>2.70E+4n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM20687
PNG
(2-amino-5-[(3,4-dichlorophenyl)methyl]-6-methyl-3H...)
Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H12Cl2N4O/c1-7-4-11-12(13(21)19-14(17)18-11)20(7)6-8-2-3-9(15)10(16)5-8/h2-5H,6H2,1H3,(H3,17,18,19,21)
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n/an/a 2.70E+4n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM31778
PNG
(thieno[2,3-d]pyrimidine deriv., 2a)
Show SMILES CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1
Show InChI InChI=1S/C14H13N3OS2/c1-2-9-11(19-8-6-4-3-5-7-8)10-12(18)16-14(15)17-13(10)20-9/h3-7H,2H2,1H3,(H3,15,16,17,18)
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n/an/a 2.80E+4n/an/an/an/a7.430



Duquesne University



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


J Med Chem 52: 4892-902 (2009)


Article DOI: 10.1021/jm900490a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18813
PNG
(2-amino-6-ethyl-5-(naphthalen-2-ylsulfanyl)-3H,4H,...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1
Show InChI InChI=1S/C18H16N4OS/c1-2-13-15(14-16(20-13)21-18(19)22-17(14)23)24-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3,(H4,19,20,21,22,23)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18812
PNG
(2-amino-6-ethyl-5-(naphthalen-1-ylsulfanyl)-3H,4H,...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cccc2ccccc12
Show InChI InChI=1S/C18H16N4OS/c1-2-12-15(14-16(20-12)21-18(19)22-17(14)23)24-13-9-5-7-10-6-3-4-8-11(10)13/h3-9H,2H2,1H3,(H4,19,20,21,22,23)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Duquesne University



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


J Med Chem 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM20679
PNG
(2-amino-5-[(4-fluorophenyl)methyl]-6-methyl-3H,4H,...)
Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(F)cc1
Show InChI InChI=1S/C14H13FN4O/c1-8-6-11-12(13(20)18-14(16)17-11)19(8)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H3,16,17,18,20)
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n/an/a 3.10E+4n/an/an/an/a7.430



Duquesne University



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


J Med Chem 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
More data for this
Ligand-Target Pair
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