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PubMed code 24147825

Compile data set for download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate synthase


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

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UniChem
Article
PubMed
310n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


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

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390n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


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

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1.20E+3n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Pneumocystis carinii)
BDBM50443314
PNG
(CHEMBL3088232)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C18H9NO6/c20-17(10-4-6-11(7-5-10)19(22)23)24-14-8-9-15-16-12(14)2-1-3-13(16)18(21)25-15/h1-9H
PDB
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PubMed
3.50E+3n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50443306
PNG
(CHEMBL3088242)
Show SMILES C\C=C\C(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C15H10O4/c1-2-4-13(16)18-11-7-8-12-14-9(11)5-3-6-10(14)15(17)19-12/h2-8H,1H3/b4-2+
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Article
PubMed
6.00E+3n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50077844
PNG
(3,3-Bis-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one ...)
Show SMILES Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1
Show InChI InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
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Article
PubMed
7.00E+3n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthase


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50443313
PNG
(CHEMBL3088233)
Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1cccc(c1)C#N
Show InChI InChI=1S/C19H9NO4/c20-10-11-3-1-4-12(9-11)18(21)23-15-7-8-16-17-13(15)5-2-6-14(17)19(22)24-16/h1-9H
PDB
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7.00E+3n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50443310
PNG
(CHEMBL3088236)
Show SMILES C=CC(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C14H8O4/c1-2-12(15)17-10-6-7-11-13-8(10)4-3-5-9(13)14(16)18-11/h2-7H,1H2
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8.00E+3n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50443312
PNG
(CHEMBL3088234)
Show SMILES CC(C)COC(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C16H14O5/c1-9(2)8-19-16(18)21-12-6-7-13-14-10(12)4-3-5-11(14)15(17)20-13/h3-7,9H,8H2,1-2H3
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PubMed
9.00E+3n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50443311
PNG
(CHEMBL3088235)
Show SMILES CCOC(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C14H10O5/c1-2-17-14(16)19-10-6-7-11-12-8(10)4-3-5-9(12)13(15)18-11/h3-7H,2H2,1H3
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Article
PubMed
1.00E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Pneumocystis carinii)
BDBM50443306
PNG
(CHEMBL3088242)
Show SMILES C\C=C\C(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C15H10O4/c1-2-4-13(16)18-11-7-8-12-14-9(11)5-3-6-10(14)15(17)19-12/h2-8H,1H3/b4-2+
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PubMed
1.00E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50443310
PNG
(CHEMBL3088236)
Show SMILES C=CC(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C14H8O4/c1-2-12(15)17-10-6-7-11-13-8(10)4-3-5-9(13)14(16)18-11/h2-7H,1H2
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PubMed
1.00E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50443309
PNG
(CHEMBL3088237)
Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1ccco1
Show InChI InChI=1S/C16H8O5/c17-15-10-4-1-3-9-11(6-7-12(21-15)14(9)10)20-16(18)13-5-2-8-19-13/h1-8H
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1.30E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Pneumocystis carinii)
BDBM50443309
PNG
(CHEMBL3088237)
Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1ccco1
Show InChI InChI=1S/C16H8O5/c17-15-10-4-1-3-9-11(6-7-12(21-15)14(9)10)20-16(18)13-5-2-8-19-13/h1-8H
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1.50E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Pneumocystis carinii)
BDBM50443308
PNG
(CHEMBL3088238)
Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)C1CCCCC1
Show InChI InChI=1S/C18H16O4/c19-17(11-5-2-1-3-6-11)21-14-9-10-15-16-12(14)7-4-8-13(16)18(20)22-15/h4,7-11H,1-3,5-6H2
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1.80E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Pneumocystis carinii)
BDBM50443310
PNG
(CHEMBL3088236)
Show SMILES C=CC(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C14H8O4/c1-2-12(15)17-10-6-7-11-13-8(10)4-3-5-9(13)14(16)18-11/h2-7H,1H2
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PubMed
1.90E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50443309
PNG
(CHEMBL3088237)
Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)c1ccco1
Show InChI InChI=1S/C16H8O5/c17-15-10-4-1-3-9-11(6-7-12(21-15)14(9)10)20-16(18)13-5-2-8-19-13/h1-8H
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2.80E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50443307
PNG
(CHEMBL3088239)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C19H9F3O4/c20-19(21,22)11-4-1-3-10(9-11)17(23)25-14-7-8-15-16-12(14)5-2-6-13(16)18(24)26-15/h1-9H
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3.30E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Pneumocystis carinii)
BDBM50443311
PNG
(CHEMBL3088235)
Show SMILES CCOC(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C14H10O5/c1-2-17-14(16)19-10-6-7-11-12-8(10)4-3-5-9(12)13(15)18-11/h3-7H,2H2,1H3
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3.40E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50443314
PNG
(CHEMBL3088232)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C18H9NO6/c20-17(10-4-6-11(7-5-10)19(22)23)24-14-8-9-15-16-12(14)2-1-3-13(16)18(21)25-15/h1-9H
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3.50E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50443308
PNG
(CHEMBL3088238)
Show SMILES O=C(Oc1ccc2OC(=O)c3cccc1c23)C1CCCCC1
Show InChI InChI=1S/C18H16O4/c19-17(11-5-2-1-3-6-11)21-14-9-10-15-16-12(14)7-4-8-13(16)18(20)22-15/h4,7-11H,1-3,5-6H2
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4.90E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50443311
PNG
(CHEMBL3088235)
Show SMILES CCOC(=O)Oc1ccc2OC(=O)c3cccc1c23
Show InChI InChI=1S/C14H10O5/c1-2-17-14(16)19-10-6-7-11-12-8(10)4-3-5-9(12)13(15)18-11/h3-7H,2H2,1H3
PDB
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PubMed
6.00E+4n/an/an/an/an/an/an/an/a



University of Modena and Reggio Emilia

Curated by ChEMBL


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


J Med Chem 56: 9356-60 (2013)


Article DOI: 10.1021/jm4014086
BindingDB Entry DOI: 10.7270/Q26D5VFP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%