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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50006690'   
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)
BDBM50006690
PNG
((S)-2-(3-fluoro-4-(methyl((2-methyl-4-oxo-3,4-dihy...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1F)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H23FN4O6/c1-12-25-17-5-3-13(9-15(17)22(32)26-12)11-28(2)19-7-4-14(10-16(19)24)21(31)27-18(23(33)34)6-8-20(29)30/h3-5,7,9-10,18H,6,8,11H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)
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n/an/a 1.14E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase from L1210 cells


J Med Chem 35: 2321-7 (1992)


Article DOI: 10.1021/jm00090a024
BindingDB Entry DOI: 10.7270/Q2XW4HRJ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006690
PNG
((S)-2-(3-fluoro-4-(methyl((2-methyl-4-oxo-3,4-dihy...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1F)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H23FN4O6/c1-12-25-17-5-3-13(9-15(17)22(32)26-12)11-28(2)19-7-4-14(10-16(19)24)21(31)27-18(23(33)34)6-8-20(29)30/h3-5,7,9-10,18H,6,8,11H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)
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n/an/a 1.14E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50006690
PNG
((S)-2-(3-fluoro-4-(methyl((2-methyl-4-oxo-3,4-dihy...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1F)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H23FN4O6/c1-12-25-17-5-3-13(9-15(17)22(32)26-12)11-28(2)19-7-4-14(10-16(19)24)21(31)27-18(23(33)34)6-8-20(29)30/h3-5,7,9-10,18H,6,8,11H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)
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n/an/a 1.15E+3n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair