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PubMed code 8917645

Compile data set for download or QSAR
Found 20 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


(Mus musculus)
BDBM50022238
PNG
((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in permeabilised cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Mus musculus)
BDBM50022238
PNG
((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in intact cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Mus musculus)
BDBM50022238
PNG
((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
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n/an/a 42n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in permeabilised cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Mus musculus)
BDBM50340678
PNG
(1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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n/an/a 43n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in intact cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50369176
PNG
(CHEMBL1791078)
Show SMILES COC(=O)[C@@H](NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C20H22FN4O9P/c1-32-19(28)17(11-7-22-13-5-3-2-4-10(11)13)24-35(30,31)33-9-15-14(26)6-16(34-15)25-8-12(21)18(27)23-20(25)29/h2-5,7-8,14-17,22,26H,6,9H2,1H3,(H,23,27,29)(H2,24,30,31)/t14-,15+,16+,17-/m0/s1
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n/an/a 670n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50369176
PNG
(CHEMBL1791078)
Show SMILES COC(=O)[C@@H](NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C20H22FN4O9P/c1-32-19(28)17(11-7-22-13-5-3-2-4-10(11)13)24-35(30,31)33-9-15-14(26)6-16(34-15)25-8-12(21)18(27)23-20(25)29/h2-5,7-8,14-17,22,26H,6,9H2,1H3,(H,23,27,29)(H2,24,30,31)/t14-,15+,16+,17-/m0/s1
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n/an/a 890n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in permeabilised cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50054517
PNG
((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50369176
PNG
(CHEMBL1791078)
Show SMILES COC(=O)[C@@H](NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C20H22FN4O9P/c1-32-19(28)17(11-7-22-13-5-3-2-4-10(11)13)24-35(30,31)33-9-15-14(26)6-16(34-15)25-8-12(21)18(27)23-20(25)29/h2-5,7-8,14-17,22,26H,6,9H2,1H3,(H,23,27,29)(H2,24,30,31)/t14-,15+,16+,17-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in permeabilised cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50054517
PNG
((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of human leukemia cell line(CCRF-CEM) .


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50054517
PNG
((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in permeabilised cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50340678
PNG
(1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50022238
PNG
((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Mus musculus)
BDBM50340678
PNG
(1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in permeabilised cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50369176
PNG
(CHEMBL1791078)
Show SMILES COC(=O)[C@@H](NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C20H22FN4O9P/c1-32-19(28)17(11-7-22-13-5-3-2-4-10(11)13)24-35(30,31)33-9-15-14(26)6-16(34-15)25-8-12(21)18(27)23-20(25)29/h2-5,7-8,14-17,22,26H,6,9H2,1H3,(H,23,27,29)(H2,24,30,31)/t14-,15+,16+,17-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in intact cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50054517
PNG
((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in intact cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50369176
PNG
(CHEMBL1791078)
Show SMILES COC(=O)[C@@H](NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C20H22FN4O9P/c1-32-19(28)17(11-7-22-13-5-3-2-4-10(11)13)24-35(30,31)33-9-15-14(26)6-16(34-15)25-8-12(21)18(27)23-20(25)29/h2-5,7-8,14-17,22,26H,6,9H2,1H3,(H,23,27,29)(H2,24,30,31)/t14-,15+,16+,17-/m0/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in intact cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50340678
PNG
(1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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n/an/a 5.90E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in permeabilised cells.


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50054517
PNG
((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1
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n/an/a 1.90E+5n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of human leukemia cell line(CCRF-CEM) .


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50054517
PNG
((S)-2-{[5-(5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrim...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H23FN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13-,14?,15?,16?/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in permeabilised cells


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50369176
PNG
(CHEMBL1791078)
Show SMILES COC(=O)[C@@H](NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C20H22FN4O9P/c1-32-19(28)17(11-7-22-13-5-3-2-4-10(11)13)24-35(30,31)33-9-15-14(26)6-16(34-15)25-8-12(21)18(27)23-20(25)29/h2-5,7-8,14-17,22,26H,6,9H2,1H3,(H,23,27,29)(H2,24,30,31)/t14-,15+,16+,17-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of cellular thymidylate synthase activity of mouse fibroblast (L929 TK-) in permeabilised cells


J Med Chem 39: 4569-75 (1996)


Article DOI: 10.1021/jm9603680
BindingDB Entry DOI: 10.7270/Q2445N57
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%