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Compile Data Set for Download or QSAR

Found 555 hits with Last Name = 'mangani' and Initial = 's'   
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
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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
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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)
BDBM18763
PNG
(1,8-naphthalein derivative, 10 | 4,4-bis(3-chloro-...)
Show SMILES Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3cccc1c23)c1ccc(O)c(Cl)c1
Show InChI InChI=1S/C24H14Cl2O4/c25-18-11-14(7-9-20(18)27)24(15-8-10-21(28)19(26)12-15)17-6-2-4-13-3-1-5-16(22(13)17)23(29)30-24/h1-12,27-28H
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700n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (Human))
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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1.20E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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


(Enterococcus faecalis)
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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1.40E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
Thymidylate synthase


(Enterococcus faecalis)
BDBM50350126
PNG
(CHEMBL1231545)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1cc(ccc1O)-c1ccccc1
Show InChI InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3
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2.00E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50350126
PNG
(CHEMBL1231545)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1cc(ccc1O)-c1ccccc1
Show InChI InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3
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3.00E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Lactobacillus casei)
BDBM50350148
PNG
(CHEMBL1814095)
Show SMILES CN1C(=O)c2cccc(CNCCP(O)(O)=O)c2C1=O
Show InChI InChI=1S/C12H15N2O5P/c1-14-11(15)9-4-2-3-8(10(9)12(14)16)7-13-5-6-20(17,18)19/h2-4,13H,5-7H2,1H3,(H2,17,18,19)
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3.00E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50350142
PNG
(CHEMBL1814081)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1ccc(cc1)C(=O)NCC(O)=O
Show InChI InChI=1S/C18H14N2O5/c1-10-3-2-4-13-15(10)18(25)20(17(13)24)12-7-5-11(6-8-12)16(23)19-9-14(21)22/h2-8H,9H2,1H3,(H,19,23)(H,21,22)
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3.00E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Lactobacillus casei)
BDBM50350141
PNG
(CHEMBL1814090)
Show SMILES CN1C(=O)c2cccc(CNCCc3cccs3)c2C1=O
Show InChI InChI=1S/C16H16N2O2S/c1-18-15(19)13-6-2-4-11(14(13)16(18)20)10-17-8-7-12-5-3-9-21-12/h2-6,9,17H,7-8,10H2,1H3
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3.00E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50350140
PNG
(CHEMBL1814080)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1nccs1
Show InChI InChI=1S/C12H8N2O2S/c1-7-3-2-4-8-9(7)11(16)14(10(8)15)12-13-5-6-17-12/h2-6H,1H3
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3.00E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
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
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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)
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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4.70E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
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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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)
BDBM50350131
PNG
(CHEMBL1229661)
Show SMILES CC(=O)c1ccc(cc1)N1C(=O)c2cccc(C)c2C1=O
Show InChI InChI=1S/C17H13NO3/c1-10-4-3-5-14-15(10)17(21)18(16(14)20)13-8-6-12(7-9-13)11(2)19/h3-9H,1-2H3
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6.00E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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
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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


(Enterococcus faecalis)
BDBM50350123
PNG
(CHEMBL1229651)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1ccnc(Cl)c1
Show InChI InChI=1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3
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7.00E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
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


(Enterococcus faecalis)
BDBM50350124
PNG
(CHEMBL1231557)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1ccc(cc1)C#N
Show InChI InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3
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8.00E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
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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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)
BDBM50350132
PNG
(CHEMBL1814086)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C16H13N3O2/c1-9-3-2-4-12-13(9)16(21)19(15(12)20)11-7-5-10(6-8-11)14(17)18/h2-8H,1H3,(H3,17,18)
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9.00E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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)
BDBM50350139
PNG
(CHEMBL1814094)
Show SMILES CN1C(=O)c2cccc(CNc3ccc([N+]([O-])=O)c4ccccc34)c2C1=O
Show InChI InChI=1S/C20H15N3O4/c1-22-19(24)15-8-4-5-12(18(15)20(22)25)11-21-16-9-10-17(23(26)27)14-7-3-2-6-13(14)16/h2-10,21H,11H2,1H3
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1.00E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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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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)
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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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


(Enterococcus faecalis)
BDBM50350142
PNG
(CHEMBL1814081)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1ccc(cc1)C(=O)NCC(O)=O
Show InChI InChI=1S/C18H14N2O5/c1-10-3-2-4-13-15(10)18(25)20(17(13)24)12-7-5-11(6-8-12)16(23)19-9-14(21)22/h2-8H,9H2,1H3,(H,19,23)(H,21,22)
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1.10E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
Thymidylate synthase


(Enterococcus faecalis)
BDBM50350140
PNG
(CHEMBL1814080)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1nccs1
Show InChI InChI=1S/C12H8N2O2S/c1-7-3-2-4-8-9(7)11(16)14(10(8)15)12-13-5-6-17-12/h2-6H,1H3
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1.10E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
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


(Lactobacillus casei)
BDBM50350122
PNG
(CHEMBL1814078)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H10F3NO2/c1-9-3-2-4-12-13(9)15(22)20(14(12)21)11-7-5-10(6-8-11)16(17,18)19/h2-8H,1H3
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1.40E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Lactobacillus casei)
BDBM50350137
PNG
(CHEMBL1814092)
Show SMILES CN1C(=O)c2cccc(CNc3ccc(cc3)C(=O)c3ccccc3)c2C1=O
Show InChI InChI=1S/C23H18N2O3/c1-25-22(27)19-9-5-8-17(20(19)23(25)28)14-24-18-12-10-16(11-13-18)21(26)15-6-3-2-4-7-15/h2-13,24H,14H2,1H3
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1.40E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Lactobacillus casei)
BDBM50350129
PNG
(CHEMBL1229792)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C16H11NO5/c1-8-3-2-4-11-13(8)15(20)17(14(11)19)9-5-6-10(16(21)22)12(18)7-9/h2-7,18H,1H3,(H,21,22)
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1.40E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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


(Lactobacillus casei)
BDBM50350146
PNG
(CHEMBL1814076)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C17H11NO6/c1-8-3-2-4-12-13(8)15(20)18(14(12)19)11-6-9(16(21)22)5-10(7-11)17(23)24/h2-7H,1H3,(H,21,22)(H,23,24)
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2.00E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Homo sapiens (Human))
BDBM50350136
PNG
(CHEMBL1814091)
Show SMILES CN1C(=O)c2cccc(CNc3ccc(cc3)S(O)(=O)=O)c2C1=O
Show InChI InChI=1S/C16H14N2O5S/c1-18-15(19)13-4-2-3-10(14(13)16(18)20)9-17-11-5-7-12(8-6-11)24(21,22)23/h2-8,17H,9H2,1H3,(H,21,22,23)
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2.10E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50350124
PNG
(CHEMBL1231557)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1ccc(cc1)C#N
Show InChI InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3
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2.20E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Lactobacillus casei)
BDBM50350123
PNG
(CHEMBL1229651)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1ccnc(Cl)c1
Show InChI InChI=1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3
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2.30E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Lactobacillus casei)
BDBM50350143
PNG
(CHEMBL1814084)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1cccc2[nH]ccc12
Show InChI InChI=1S/C17H12N2O2/c1-10-4-2-5-12-15(10)17(21)19(16(12)20)14-7-3-6-13-11(14)8-9-18-13/h2-9,18H,1H3
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2.50E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Enterococcus faecalis)
BDBM50350143
PNG
(CHEMBL1814084)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1cccc2[nH]ccc12
Show InChI InChI=1S/C17H12N2O2/c1-10-4-2-5-12-15(10)17(21)19(16(12)20)14-7-3-6-13-11(14)8-9-18-13/h2-9,18H,1H3
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2.60E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50350133
PNG
(CHEMBL1814087)
Show SMILES CN1C(=O)c2cccc(CNc3ccc(cn3)C(O)=O)c2C1=O
Show InChI InChI=1S/C16H13N3O4/c1-19-14(20)11-4-2-3-9(13(11)15(19)21)7-17-12-6-5-10(8-18-12)16(22)23/h2-6,8H,7H2,1H3,(H,17,18)(H,22,23)
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2.70E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
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


(Homo sapiens (Human))
BDBM50350128
PNG
(CHEMBL1814083)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C16H11NO4/c1-9-4-2-7-12-13(9)15(19)17(14(12)18)11-6-3-5-10(8-11)16(20)21/h2-8H,1H3,(H,20,21)
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3.00E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
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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3.00E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50350136
PNG
(CHEMBL1814091)
Show SMILES CN1C(=O)c2cccc(CNc3ccc(cc3)S(O)(=O)=O)c2C1=O
Show InChI InChI=1S/C16H14N2O5S/c1-18-15(19)13-4-2-3-10(14(13)16(18)20)9-17-11-5-7-12(8-6-11)24(21,22)23/h2-8,17H,9H2,1H3,(H,21,22,23)
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3.30E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
More data for this
Ligand-Target Pair
Thymidylate synthase


(Enterococcus faecalis)
BDBM50350125
PNG
(CHEMBL1814079)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C18H13N3O2/c1-12-3-2-4-15-16(12)18(23)21(17(15)22)14-7-5-13(6-8-14)20-10-9-19-11-20/h2-11H,1H3
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3.30E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


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


J Med Chem 54: 5454-67 (2011)


Article DOI: 10.1021/jm2005018
BindingDB Entry DOI: 10.7270/Q2VH5P6D
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
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