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Compile Data Set for Download or QSAR

Found 25 hits with Last Name = 'abraham' and Initial = 'tw'   
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)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the inhibition of the compound towards HIV-reverse transcriptase


Bioorg Med Chem Lett 5: 1819-1824 (1995)


Article DOI: 10.1016/0960-894X(95)00302-A
BindingDB Entry DOI: 10.7270/Q23T9H64
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 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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50060160
PNG
((S)-2-[[3-Azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-...)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OCCC#N)OCC1OC(CC1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H29N8O8P/c1-15-13-33(25(36)29-23(15)34)22-11-19(30-32-27)21(41-22)14-40-42(37,39-9-5-8-26)31-20(24(35)38-2)10-16-12-28-18-7-4-3-6-17(16)18/h3-4,6-7,12-13,19-22,28H,5,9-11,14H2,1-2H3,(H,31,37)(H,29,34,36)/t19?,20-,21?,22?,42?/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the inhibition of the compound towards HIV-reverse transcriptase


Bioorg Med Chem Lett 5: 1819-1824 (1995)


Article DOI: 10.1016/0960-894X(95)00302-A
BindingDB Entry DOI: 10.7270/Q23T9H64
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50213275
PNG
(CHEMBL2021382)
Show SMILES COC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H26N7O8P/c1-12-10-29(22(32)25-20(12)30)19-8-16(26-28-23)18(37-19)11-36-38(33,34)27-17(21(31)35-2)7-13-9-24-15-6-4-3-5-14(13)15/h3-6,9-10,16-19,24H,7-8,11H2,1-2H3,(H,25,30,32)(H2,27,33,34)/t16-,17-,18+,19+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the inhibition of the compound towards HIV-reverse transcriptase


Bioorg Med Chem Lett 5: 1819-1824 (1995)


Article DOI: 10.1016/0960-894X(95)00302-A
BindingDB Entry DOI: 10.7270/Q23T9H64
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50060161
PNG
((S)-2-{[3-Azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(O)(=O)OCC1OC(CC1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H25N6O8P/c1-12-10-26(20(29)22-18(12)27)17-9-14(23-25-21)16(34-17)11-33-35(30,31)24-15(19(28)32-2)8-13-6-4-3-5-7-13/h3-7,10,14-17H,8-9,11H2,1-2H3,(H,22,27,29)(H2,24,30,31)/t14?,15-,16?,17?/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the inhibition of the compound towards HIV-reverse transcriptase


Bioorg Med Chem Lett 5: 1819-1824 (1995)


Article DOI: 10.1016/0960-894X(95)00302-A
BindingDB Entry DOI: 10.7270/Q23T9H64
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50060162
PNG
((S)-2-[[3-Azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NP(=O)(OCCC#N)OCC1OC(CC1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C23H28N7O8P/c1-15-13-30(23(33)26-21(15)31)20-12-17(27-29-25)19(38-20)14-37-39(34,36-10-6-9-24)28-18(22(32)35-2)11-16-7-4-3-5-8-16/h3-5,7-8,13,17-20H,6,10-12,14H2,1-2H3,(H,28,34)(H,26,31,33)/t17?,18-,19?,20?,39?/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the inhibition of the compound towards HIV-reverse transcriptase


Bioorg Med Chem Lett 5: 1819-1824 (1995)


Article DOI: 10.1016/0960-894X(95)00302-A
BindingDB Entry DOI: 10.7270/Q23T9H64
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