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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 = 50171512   
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)
BDBM50171512
PNG
((S)-2-{4-[4-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)
Show SMILES Nc1nc(N)c2c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C22H25N5O6/c23-18-17-14(11-33-20(17)27-22(24)26-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-15(21(31)32)9-10-16(28)29/h5-8,11,15H,1-4,9-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t15-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4


J Med Chem 48: 5329-36 (2005)


Article DOI: 10.1021/jm058213s
BindingDB Entry DOI: 10.7270/Q2RV0PF5
More data for this
Ligand-Target Pair