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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Thymidylate Synthase (TS)' and Monomerid = 36703   
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)
BDBM36703
PNG
(Dansyl derivative, 7L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3ccccc3c2)C(O)=O)cc1
Show InChI InChI=1/C32H28N2O6S/c1-34(2)29-11-5-10-27-26(29)9-6-12-30(27)41(38,39)40-25-17-13-21(14-18-25)19-28(32(36)37)33-31(35)24-16-15-22-7-3-4-8-23(22)20-24/h3-18,20,28H,19H2,1-2H3,(H,33,35)(H,36,37)/t28-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.70E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia via Campi 183



Assay Description
All compounds were screened for inhibitory activity against Lactobacillus casei thymidylate synthase (LcTS) and Escherichia coli thymidylate synthase...


Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM36703
PNG
(Dansyl derivative, 7L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3ccccc3c2)C(O)=O)cc1
Show InChI InChI=1/C32H28N2O6S/c1-34(2)29-11-5-10-27-26(29)9-6-12-30(27)41(38,39)40-25-17-13-21(14-18-25)19-28(32(36)37)33-31(35)24-16-15-22-7-3-4-8-23(22)20-24/h3-18,20,28H,19H2,1-2H3,(H,33,35)(H,36,37)/t28-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.47E+6n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia via Campi 183



Assay Description
All compounds were screened for inhibitory activity against Lactobacillus casei thymidylate synthase (LcTS) and Escherichia coli thymidylate synthase...


Chembiochem 9: 779-90 (2008)


Article DOI: 10.1002/cbic.200700524
BindingDB Entry DOI: 10.7270/Q2PG1Q89
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM36703
PNG
(Dansyl derivative, 7L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3ccccc3c2)C(O)=O)cc1
Show InChI InChI=1/C32H28N2O6S/c1-34(2)29-11-5-10-27-26(29)9-6-12-30(27)41(38,39)40-25-17-13-21(14-18-25)19-28(32(36)37)33-31(35)24-16-15-22-7-3-4-8-23(22)20-24/h3-18,20,28H,19H2,1-2H3,(H,33,35)(H,36,37)/t28-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.00E+4n/an/an/an/a7.420



Northwestern University



Assay Description
The enzyme assay were performed spectrophotometrically by following the absorbance at 340nm using a hewlett Packard 8453 UV spectrophotometer equippe...


Chem Biol 6: 319-31 (1999)


Article DOI: 10.1016/S1074-5521(99)80077-5
BindingDB Entry DOI: 10.7270/Q2S180VB
More data for this
Ligand-Target Pair