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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Thymidylate Synthase (TS)' and Ligand = 'BDBM36699'   
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)
BDBM36699
PNG
(Dansyl derivative, 8L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H28N2O7S2/c1-30(2)26-12-6-11-24-23(26)10-7-13-27(24)39(35,36)37-22-16-14-20(15-17-22)18-25(28(31)32)29-38(33,34)19-21-8-4-3-5-9-21/h3-17,25,29H,18-19H2,1-2H3,(H,31,32)/t25-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
4.70E+3n/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)
BDBM36699
PNG
(Dansyl derivative, 8L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H28N2O7S2/c1-30(2)26-12-6-11-24-23(26)10-7-13-27(24)39(35,36)37-22-16-14-20(15-17-22)18-25(28(31)32)29-38(33,34)19-21-8-4-3-5-9-21/h3-17,25,29H,18-19H2,1-2H3,(H,31,32)/t25-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
>1.80E+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)
BDBM36699
PNG
(Dansyl derivative, 8L | Dansyltyrosine deriviative...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C28H28N2O7S2/c1-30(2)26-12-6-11-24-23(26)10-7-13-27(24)39(35,36)37-22-16-14-20(15-17-22)18-25(28(31)32)29-38(33,34)19-21-8-4-3-5-9-21/h3-17,25,29H,18-19H2,1-2H3,(H,31,32)/t25-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.90E+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