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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate Synthase (TS)' and Monomerid = 50251172   
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)
BDBM50251172
PNG
(2-[(3,4-Dimethoxy-phenyl)amino]-3-phenyl-5,7-dinit...)
Show SMILES COc1ccc(Nc2nc3cc(cc([N+]([O-])=O)c3nc2-c2ccccc2)[N+]([O-])=O)cc1OC
Show InChI InChI=1S/C22H17N5O6/c1-32-18-9-8-14(10-19(18)33-2)23-22-20(13-6-4-3-5-7-13)25-21-16(24-22)11-15(26(28)29)12-17(21)27(30)31/h3-12H,1-2H3,(H,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.40E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthase


Eur J Med Chem 43: 189-203 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.035
BindingDB Entry DOI: 10.7270/Q27P8Z43
More data for this
Ligand-Target Pair