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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following similar (0.9) ligands are found in BindingDB

Wt: 407.2 sim=0.85
BDBM50023642
Wt: 396.2 sim=0.86
BDBM50023645
Wt: 382.2 sim=0.88
BDBM50023647
Wt: 642.3 sim=0.89
BDBM50389788

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 10 hits in this display   
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 (TS)


(Lactobacillus casei)
BDBM50023645
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-p-tolyl-3,4-d...)
Show SMILES Cc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H19N2O8P/c1-9-2-4-10(5-3-9)11-7-18(16(21)17-15(11)20)14-6-12(19)13(26-14)8-25-27(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2
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PubMed
610n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023647
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-phenyl-3,4-di...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/p-2
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960n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Homo sapiens (human))
BDBM50023645
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-p-tolyl-3,4-d...)
Show SMILES Cc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H19N2O8P/c1-9-2-4-10(5-3-9)11-7-18(16(21)17-15(11)20)14-6-12(19)13(26-14)8-25-27(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2
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5.60E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Homo sapiens (human))
BDBM50023647
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-phenyl-3,4-di...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/p-2
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6.80E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Mus musculus)
BDBM50023645
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-p-tolyl-3,4-d...)
Show SMILES Cc1ccc(cc1)-c1cn(C2CC(O)C(COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H19N2O8P/c1-9-2-4-10(5-3-9)11-7-18(16(21)17-15(11)20)14-6-12(19)13(26-14)8-25-27(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2
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8.30E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023642
PNG
(Phosphoric acid mono-{5-[5-(4-cyano-phenyl)-2,4-di...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(cc2)C#N)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H16N3O8P/c17-6-9-1-3-10(4-2-9)11-7-19(16(22)18-15(11)21)14-5-12(20)13(27-14)8-26-28(23,24)25/h1-4,7,12-14,20H,5,8H2,(H,18,21,22)(H2,23,24,25)/p-2
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8.75E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Mus musculus)
BDBM50023647
PNG
(Phosphoric acid mono-[5-(2,4-dioxo-5-phenyl-3,4-di...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/p-2
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1.22E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
N-acetyllactosaminide alpha-1,3-galactosyltransferase


(Bos taurus)
BDBM50389788
PNG
(CHEMBL2070375)
Show SMILES OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(-c3ccccc3)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C21H28N2O17P2/c24-7-11-13(25)15(27)17(29)20(38-11)39-42(34,35)40-41(32,33)36-8-12-14(26)16(28)19(37-12)23-6-10(18(30)22-21(23)31)9-4-2-1-3-5-9/h1-6,11-17,19-20,24-29H,7-8H2,(H,32,33)(H,34,35)(H,22,30,31)/t11-,12-,13+,14-,15+,16-,17-,19-,20-/m1/s1
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Article
PubMed
7.60E+4n/an/an/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Inhibition of alpha-1,3-GalT in bovine after 15 mins by Dixon plot analysis


J Med Chem 55: 2015-24 (2012)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50023642
PNG
(Phosphoric acid mono-{5-[5-(4-cyano-phenyl)-2,4-di...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(cc2)C#N)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H16N3O8P/c17-6-9-1-3-10(4-2-9)11-7-19(16(22)18-15(11)21)14-5-12(20)13(27-14)8-26-28(23,24)25/h1-4,7,12-14,20H,5,8H2,(H,18,21,22)(H2,23,24,25)/p-2
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9.78E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on murine leukemia (L1210) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50023642
PNG
(Phosphoric acid mono-{5-[5-(4-cyano-phenyl)-2,4-di...)
Show SMILES OC1CC(OC1COP([O-])([O-])=O)n1cc(-c2ccc(cc2)C#N)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H16N3O8P/c17-6-9-1-3-10(4-2-9)11-7-19(16(22)18-15(11)21)14-5-12(20)13(27-14)8-26-28(23,24)25/h1-4,7,12-14,20H,5,8H2,(H,18,21,22)(H2,23,24,25)/p-2
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1.14E+5n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)