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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate Synthase (TS)' and Ligand = 'BDBM50016800'   
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)
BDBM50016800
PNG
(CHEMBL3273851)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(CC2CCCCC2)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r,t:3|
Show InChI InChI=1S/C27H36N8O5/c1-34(19-9-7-17(8-10-19)25(38)31-20(26(39)40)11-12-21(36)37)14-18-15-35(13-16-5-3-2-4-6-16)24-22(30-18)23(28)32-27(29)33-24/h7-10,16,20H,2-6,11-15H2,1H3,(H,31,38)(H,36,37)(H,39,40)(H4,28,29,32,33)/t20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

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



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair