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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate Synthase (TS)' and Monomerid = 50158536   
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)
BDBM50158536
PNG
((S)-2-{4-[3-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)
Show SMILES Nc1nc(N)c2c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C21H23N5O6/c22-17-16-13(10-32-19(16)26-21(23)25-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(30)31)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,22,23,25,26)/t14-/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/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthase


J Med Chem 47: 6893-901 (2004)


Article DOI: 10.1021/jm040123k
BindingDB Entry DOI: 10.7270/Q2V40W1Z
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50158536
PNG
((S)-2-{4-[3-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl...)
Show SMILES Nc1nc(N)c2c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)coc2n1
Show InChI InChI=1S/C21H23N5O6/c22-17-16-13(10-32-19(16)26-21(23)25-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(30)31)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,22,23,25,26)/t14-/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