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Compile Data Set for Download or QSAR

Found 85 hits with Last Name = 'reniero' and Initial = 'f'   
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 |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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30n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
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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60n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |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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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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate Synthase (TS)


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



UNIMORE



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


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


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



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM18756
PNG
(1,2-naphthalein derivative, 2 | 5,5-bis(4-hydroxyp...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)21-14-5-15-3-1-2-4-20(15)22(21)23(27)28-24/h1-14,25-26H
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400n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Cryptococcus neoformans)
BDBM18755
PNG
(1,2-naphthalein derivative, 1 | 3,3-bis(4-hydroxyp...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)22-20-4-2-1-3-15(20)5-14-21(22)23(27)28-24/h1-14,25-26H
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400n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Cryptococcus neoformans)
BDBM18756
PNG
(1,2-naphthalein derivative, 2 | 5,5-bis(4-hydroxyp...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)21-14-5-15-3-1-2-4-20(15)22(21)23(27)28-24/h1-14,25-26H
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600n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


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



UNIMORE



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


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
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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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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


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



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


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


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


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



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


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



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


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



UNIMORE



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


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM18756
PNG
(1,2-naphthalein derivative, 2 | 5,5-bis(4-hydroxyp...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)cc1
Show InChI InChI=1S/C24H16O4/c25-18-10-6-16(7-11-18)24(17-8-12-19(26)13-9-17)21-14-5-15-3-1-2-4-20(15)22(21)23(27)28-24/h1-14,25-26H
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1.40E+3 -32.9n/an/an/an/an/a7.420



UNIMORE



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


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


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



UNIMORE



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


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


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



UNIMORE



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


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


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



UNIMORE



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


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM18769
PNG
(1,8-naphthalein derivative, 17 | 4,4-bis(3-fluoro-...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H14F2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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1.60E+3 -32.5n/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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
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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1.70E+3 -32.4n/an/an/an/an/a7.420



UNIMORE



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


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
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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1.80E+3 -32.2n/an/an/an/an/a7.420



UNIMORE



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


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM18765
PNG
(1,8-naphthalein derivative, 12 | 4,4-bis(3,5-dichl...)
Show SMILES Oc1c(Cl)cc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1cc(Cl)c(O)c(Cl)c1
Show InChI InChI=1S/C24H12Cl4O4/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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2.00E+3 -32.0n/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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM18757
PNG
(1,2-naphthalein derivative, 3 | 3,3-bis(4-hydroxy-...)
Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(I)c1
Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H
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2.00E+3 -32.0n/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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Cryptococcus neoformans)
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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2.70E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
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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3.20E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Cryptococcus neoformans)
BDBM18765
PNG
(1,8-naphthalein derivative, 12 | 4,4-bis(3,5-dichl...)
Show SMILES Oc1c(Cl)cc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1cc(Cl)c(O)c(Cl)c1
Show InChI InChI=1S/C24H12Cl4O4/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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3.30E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
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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3.40E+3n/an/an/an/an/an/an/an/a



UNIMORE



Assay Description
DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Cryptococcus neoformans)
BDBM18761
PNG
(1,2-naphthalein derivative, 8 | 5,5-bis(3-fluoro-4...)
Show SMILES Oc1ccc(cc1F)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)c(F)c1
Show InChI InChI=1S/C24H14F2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)17-8-5-13-3-1-2-4-16(13)22(17)23(29)30-24/h1-12,27-28H
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3.50E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18757
PNG
(1,2-naphthalein derivative, 3 | 3,3-bis(4-hydroxy-...)
Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(I)c1
Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H
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3.90E+3n/an/an/an/an/an/an/an/a



UNIMORE



Assay Description
DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM18760
PNG
(1,2-naphthalein derivative, 7 | 5,5-bis(3-chloro-4...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)17-8-5-13-3-1-2-4-16(13)22(17)23(29)30-24/h1-12,27-28H
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3.90E+3 -30.4n/an/an/an/an/a7.420



UNIMORE



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


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Cryptococcus neoformans)
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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4.00E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


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



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


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



UNIMORE



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


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Cryptococcus neoformans)
BDBM18757
PNG
(1,2-naphthalein derivative, 3 | 3,3-bis(4-hydroxy-...)
Show SMILES Oc1ccc(cc1I)C1(OC(=O)c2ccc3ccccc3c12)c1ccc(O)c(I)c1
Show InChI InChI=1S/C24H14I2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)22-16-4-2-1-3-13(16)5-8-17(22)23(29)30-24/h1-12,27-28H
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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: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM18767
PNG
(1,8-naphthalein derivative, 14 | 4,4-bis(3-bromo-4...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H14Br2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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4.70E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Cryptococcus neoformans)
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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5.20E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(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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5.20E+3n/an/an/an/an/an/an/an/a



UNIMORE



Assay Description
DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM18765
PNG
(1,8-naphthalein derivative, 12 | 4,4-bis(3,5-dichl...)
Show SMILES Oc1c(Cl)cc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1cc(Cl)c(O)c(Cl)c1
Show InChI InChI=1S/C24H12Cl4O4/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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5.30E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM18765
PNG
(1,8-naphthalein derivative, 12 | 4,4-bis(3,5-dichl...)
Show SMILES Oc1c(Cl)cc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1cc(Cl)c(O)c(Cl)c1
Show InChI InChI=1S/C24H12Cl4O4/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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5.70E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Cryptococcus neoformans)
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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6.40E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Cryptococcus neoformans)
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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6.50E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
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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6.60E+3 -29.1n/an/an/an/an/a7.420



UNIMORE



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


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM18767
PNG
(1,8-naphthalein derivative, 14 | 4,4-bis(3-bromo-4...)
Show SMILES Oc1ccc(cc1Br)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C24H14Br2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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6.80E+3 -29.0n/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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Cryptococcus neoformans)
BDBM18760
PNG
(1,2-naphthalein derivative, 7 | 5,5-bis(3-chloro-4...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2c1ccc1ccccc21)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(6-9-20(18)27)24(15-7-10-21(28)19(26)12-15)17-8-5-13-3-1-2-4-16(13)22(17)23(29)30-24/h1-12,27-28H
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8.10E+3n/an/an/an/an/an/an/an/a



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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
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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8.50E+3 -28.5n/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...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
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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9.50E+3n/an/an/an/an/an/an/an/a



UNIMORE



Assay Description
DHFRs were assayed spectrophotometrically in the reaction buffer solution containing dihydrofolate. The reaction was initiated with an amount of enzy...


J Med Chem 49: 5958-68 (2006)


Article DOI: 10.1021/jm051187d
BindingDB Entry DOI: 10.7270/Q2S180R0
More data for this
Ligand-Target Pair
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