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Compile Data Set for Download or QSAR

Found 73 hits of ph data with Target = 'Thymidylate synthase'   
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


(Homo sapiens (human))
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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Article
PubMed
30 -42.2n/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)


Article DOI: 10.1016/j.chembiol.2003.11.012
BindingDB Entry DOI: 10.7270/Q2TT4PDH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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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Article
PubMed
3.00E+4 -25.4n/an/an/an/an/a7.020



Università di Modena e Reggio Emilia



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


Chem Biol 10: 1183-93 (2003)


Article DOI: 10.1016/j.chembiol.2003.11.012
BindingDB Entry DOI: 10.7270/Q2TT4PDH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18758
PNG
(1,2-naphthalein derivative, 4 | 3,3-bis(3-bromo-4-...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H14Br2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H
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PubMed
>1.32E+5>-21.8n/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)


Article DOI: 10.1016/j.chembiol.2003.11.012
BindingDB Entry DOI: 10.7270/Q2TT4PDH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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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PubMed
>2.45E+5>-20.3n/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)


Article DOI: 10.1016/j.chembiol.2003.11.012
BindingDB Entry DOI: 10.7270/Q2TT4PDH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18759
PNG
(1,2-naphthalein derivative, 5 | 3,3-bis(3,5-dibrom...)
Show SMILES Oc1c(Br)cc(cc1Br)C1(OC(=O)c2ccc3ccccc3c12)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)20-14-4-2-1-3-11(14)5-6-15(20)23(31)32-24/h1-10,29-30H
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>2.45E+5>-20.3n/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)


Article DOI: 10.1016/j.chembiol.2003.11.012
BindingDB Entry DOI: 10.7270/Q2TT4PDH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18770
PNG
(1,8-naphthalein derivative, 18 | 8-chloro-4,4-bis(...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H13ClF2O4/c25-17-7-6-16-22-14(17)2-1-3-15(22)23(30)31-24(16,12-4-8-20(28)18(26)10-12)13-5-9-21(29)19(27)11-13/h1-11,28-29H
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PubMed
>2.45E+5>-20.3n/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)


Article DOI: 10.1016/j.chembiol.2003.11.012
BindingDB Entry DOI: 10.7270/Q2TT4PDH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18769
PNG
(1,8-naphthalein derivative, 17 | 4,4-bis(3-fluoro-...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H14F2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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Article
PubMed
>4.02E+5>-19.1n/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)


Article DOI: 10.1016/j.chembiol.2003.11.012
BindingDB Entry DOI: 10.7270/Q2TT4PDH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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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Article
PubMed
>2.45E+5>-20.3n/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...


Acta Crystallogr D Biol Crystallogr 61: 1320-34 (2005)


Article DOI: 10.1107/S0907444905022638
BindingDB Entry DOI: 10.7270/Q2WS8RHG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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
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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Article
PubMed
n/an/a 54n/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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18807
PNG
(2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)
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PubMed
n/an/a 150n/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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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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PubMed
n/an/a 130n/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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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
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 90n/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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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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PubMed
n/an/a 230n/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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 240n/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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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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PubMed
n/an/a 2.70E+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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18809
PNG
(2-amino-5-[(4-chlorophenyl)sulfanyl]-6-ethyl-3H,4H...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
Show InChI InChI=1S/C14H13ClN4OS/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>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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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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PubMed
n/an/a 1.00E+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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18810
PNG
(2-amino-6-ethyl-5-[(4-methoxyphenyl)sulfanyl]-3H,4...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(OC)cc1
Show InChI InChI=1S/C15H16N4O2S/c1-3-10-12(22-9-6-4-8(21-2)5-7-9)11-13(17-10)18-15(16)19-14(11)20/h4-7H,3H2,1-2H3,(H4,16,17,18,19,20)
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n/an/a 1.60E+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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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+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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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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n/an/a 1.10E+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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18811
PNG
(2-amino-6-ethyl-5-[(3-methoxyphenyl)sulfanyl]-3H,4...)
Show SMILES CCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cccc(OC)c1
Show InChI InChI=1S/C15H16N4O2S/c1-3-10-12(22-9-6-4-5-8(7-9)21-2)11-13(17-10)18-15(16)19-14(11)20/h4-7H,3H2,1-2H3,(H4,16,17,18,19,20)
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n/an/a>3.20E+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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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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n/an/a>2.20E+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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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/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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 5.60E+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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 5.60E+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 49: 1055-65 (2006)


Article DOI: 10.1021/jm058276a
BindingDB Entry DOI: 10.7270/Q2833Q90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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
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 54n/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
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18807
PNG
(2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)
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n/an/a 130n/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
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 150n/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
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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
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 46n/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
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM20677
PNG
(2-amino-5-benzyl-6-methyl-3H,4H,5H-pyrrolo[3,2-d]p...)
Show SMILES Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccccc1
Show InChI InChI=1S/C14H14N4O/c1-9-7-11-12(13(19)17-14(15)16-11)18(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H3,15,16,17,19)
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n/an/a 2.00E+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
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 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 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 3.70E+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 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 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 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 1.30E+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 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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+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
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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+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
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 1.30E+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 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 1.00E+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
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 5.40E+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 51: 68-76 (2008)


Article DOI: 10.1021/jm701052u
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
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 9.50E+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
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (human))
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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n/an/a 85n/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
BindingDB Entry DOI: 10.7270/Q2057D6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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
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
BindingDB Entry DOI: 10.7270/Q2CR5RPK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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
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 54n/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
BindingDB Entry DOI: 10.7270/Q2CR5RPK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 5.60E+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
BindingDB Entry DOI: 10.7270/Q2CR5RPK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 750n/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
BindingDB Entry DOI: 10.7270/Q2CR5RPK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 220n/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
BindingDB Entry DOI: 10.7270/Q2CR5RPK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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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n/an/a 4.60E+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
BindingDB Entry DOI: 10.7270/Q2CR5RPK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 230n/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
BindingDB Entry DOI: 10.7270/Q2CR5RPK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
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 690n/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
BindingDB Entry DOI: 10.7270/Q2CR5RPK
More data for this
Ligand-Target Pair
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