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PubMed code 3027341

Compile data set for download or QSAR
Found 10 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


(Lactobacillus casei)
BDBM50226709
PNG
(CHEMBL3143111)
Show SMILES CC1=C(C)C(=O)C(=CC1=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19N2O10P/c1-7-8(2)15(22)9(3-11(7)20)10-5-19(17(24)18-16(10)23)14-4-12(21)13(29-14)6-28-30(25,26)27/h3,5,12-14,21H,4,6H2,1-2H3,(H,18,23,24)(H2,25,26,27)/t12-,13+,14+/m0/s1
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590n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


Article DOI: 10.1021/jm00385a026
BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021750
PNG
(CHEMBL132934 | CHEMBL3143104 | Phosphoric acid mon...)
Show SMILES CC1=C(C(=O)c2ccccc2C1=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H19N2O10P/c1-9-16(18(25)11-5-3-2-4-10(11)17(9)24)12-7-22(20(27)21-19(12)26)15-6-13(23)14(32-15)8-31-33(28,29)30/h2-5,7,13-15,23H,6,8H2,1H3,(H,21,26,27)(H2,28,29,30)
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610n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


Article DOI: 10.1021/jm00385a026
BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021748
PNG
(CHEMBL3143138 | CHEMBL415447 | Phosphoric acid mon...)
Show SMILES CC1=C(C)C(=O)C(=C(C)C1=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19N2O10P/c1-7-8(2)15(22)9(3-11(7)20)10-5-19(17(24)18-16(10)23)14-4-12(21)13(29-14)6-28-30(25,26)27/h3,5,12-14,21H,4,6H2,1-2H3,(H,18,23,24)(H2,25,26,27)
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1.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


Article DOI: 10.1021/jm00385a026
BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021746
PNG
(CHEMBL132426 | CHEMBL3143107 | Phosphoric acid mon...)
Show SMILES COc1c(C)c(C)c(OC)c(c1C)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H27N2O10P/c1-9-10(2)18(30-5)16(11(3)17(9)29-4)12-7-22(20(25)21-19(12)24)15-6-13(23)14(32-15)8-31-33(26,27)28/h7,13-15,23H,6,8H2,1-5H3,(H,21,24,25)(H2,26,27,28)
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1.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


Article DOI: 10.1021/jm00385a026
BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50021750
PNG
(CHEMBL132934 | CHEMBL3143104 | Phosphoric acid mon...)
Show SMILES CC1=C(C(=O)c2ccccc2C1=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H19N2O10P/c1-9-16(18(25)11-5-3-2-4-10(11)17(9)24)12-7-22(20(27)21-19(12)26)15-6-13(23)14(32-15)8-31-33(28,29)30/h2-5,7,13-15,23H,6,8H2,1H3,(H,21,26,27)(H2,28,29,30)
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1.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from murine leukemia L1210 cells was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


Article DOI: 10.1021/jm00385a026
BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021749
PNG
(CHEMBL3144392 | CHEMBL48230 | Phosphoric acid mono...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C2=CC(=O)C=CC2=O)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H15N2O10P/c18-7-1-2-10(19)8(3-7)9-5-17(15(22)16-14(9)21)13-4-11(20)12(27-13)6-26-28(23,24)25/h1-3,5,11-13,20H,4,6H2,(H,16,21,22)(H2,23,24,25)
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2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


Article DOI: 10.1021/jm00385a026
BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021751
PNG
(CHEMBL134617 | CHEMBL3143106 | Phosphoric acid mon...)
Show SMILES COc1c(C)c(c(OC)c2ccccc12)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H25N2O10P/c1-11-18(20(32-3)13-7-5-4-6-12(13)19(11)31-2)14-9-24(22(27)23-21(14)26)17-8-15(25)16(34-17)10-33-35(28,29)30/h4-7,9,15-17,25H,8,10H2,1-3H3,(H,23,26,27)(H2,28,29,30)
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2.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


Article DOI: 10.1021/jm00385a026
BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021752
PNG
(CHEMBL134170 | CHEMBL3143105 | Phosphoric acid mon...)
Show SMILES COc1cc(c(OC)c(C)c1C)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H25N2O10P/c1-9-10(2)17(29-4)11(5-14(9)28-3)12-7-21(19(24)20-18(12)23)16-6-13(22)15(31-16)8-30-32(25,26)27/h5,7,13,15-16,22H,6,8H2,1-4H3,(H,20,23,24)(H2,25,26,27)
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3.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant (Ki)


J Med Chem 30: 409-19 (1987)


Article DOI: 10.1021/jm00385a026
BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50021748
PNG
(CHEMBL3143138 | CHEMBL415447 | Phosphoric acid mon...)
Show SMILES CC1=C(C)C(=O)C(=C(C)C1=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19N2O10P/c1-7-8(2)15(22)9(3-11(7)20)10-5-19(17(24)18-16(10)23)14-4-12(21)13(29-14)6-28-30(25,26)27/h3,5,12-14,21H,4,6H2,1-2H3,(H,18,23,24)(H2,25,26,27)
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5.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from murine leukemia L1210 cells was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


Article DOI: 10.1021/jm00385a026
BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50226709
PNG
(CHEMBL3143111)
Show SMILES CC1=C(C)C(=O)C(=CC1=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19N2O10P/c1-7-8(2)15(22)9(3-11(7)20)10-5-19(17(24)18-16(10)23)14-4-12(21)13(29-14)6-28-30(25,26)27/h3,5,12-14,21H,4,6H2,1-2H3,(H,18,23,24)(H2,25,26,27)/t12-,13+,14+/m0/s1
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6.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from murine leukemia L1210 cells was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


Article DOI: 10.1021/jm00385a026
BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%