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PubMed code 6796687

Compile data set for download or QSAR
Found 6 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)
BDBM50028378
PNG
(CHEMBL28799 | CHEMBL3143871 | Phosphoric acid mono...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C#C)c(=O)[nH]c1=O
Show InChI InChI=1/C11H13N2O8P/c1-2-6-4-13(11(16)12-10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h1,4,7-9,14H,3,5H2,(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/s2
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Article
PubMed
100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)


Article DOI: 10.1021/jm00144a003
BindingDB Entry DOI: 10.7270/Q2MS3RSP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50010239
PNG
(CHEMBL1236538)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(Cl)c(=O)[nH]c1=O
Show InChI InChI=1/C9H12ClN2O8P/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+/s2
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Article
PubMed
200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)


Article DOI: 10.1021/jm00144a003
BindingDB Entry DOI: 10.7270/Q2MS3RSP
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50028376
PNG
(CHEMBL3143870 | CHEMBL418764 | Phosphoric acid mon...)
Show SMILES OCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1/C13H17N2O9P/c16-4-2-1-3-8-6-15(13(19)14-12(8)18)11-5-9(17)10(24-11)7-23-25(20,21)22/h6,9-11,16-17H,2,4-5,7H2,(H,14,18,19)(H2,20,21,22)/t9-,10+,11+/s2
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PubMed
1.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)


Article DOI: 10.1021/jm00144a003
BindingDB Entry DOI: 10.7270/Q2MS3RSP
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50028372
PNG
(CHEMBL282570 | CHEMBL3143873 | Phosphoric acid mon...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C#Cc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1/C17H17N2O8P/c20-13-8-15(27-14(13)10-26-28(23,24)25)19-9-12(16(21)18-17(19)22)7-6-11-4-2-1-3-5-11/h1-5,9,13-15,20H,8,10H2,(H,18,21,22)(H2,23,24,25)/t13-,14+,15+/s2
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PubMed
2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)


Article DOI: 10.1021/jm00144a003
BindingDB Entry DOI: 10.7270/Q2MS3RSP
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50028375
PNG
(CHEMBL28820 | CHEMBL3143872 | Phosphoric acid mono...)
Show SMILES CCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1/C15H21N2O8P/c1-2-3-4-5-6-10-8-17(15(20)16-14(10)19)13-7-11(18)12(25-13)9-24-26(21,22)23/h8,11-13,18H,2-4,7,9H2,1H3,(H,16,19,20)(H2,21,22,23)/t11-,12+,13+/s2
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Article
PubMed
2.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)


Article DOI: 10.1021/jm00144a003
BindingDB Entry DOI: 10.7270/Q2MS3RSP
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50028377
PNG
(CHEMBL29053 | CHEMBL3143869 | Phosphoric acid mono...)
Show SMILES OCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1/C12H15N2O9P/c15-3-1-2-7-5-14(12(18)13-11(7)17)10-4-8(16)9(23-10)6-22-24(19,20)21/h5,8-10,15-16H,3-4,6H2,(H,13,17,18)(H2,19,20,21)/t8-,9+,10+/s2
PDB
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UniProtKB/SwissProt

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GoogleScholar
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UniChem

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Article
PubMed
3.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)


Article DOI: 10.1021/jm00144a003
BindingDB Entry DOI: 10.7270/Q2MS3RSP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%