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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 = 'BDBM50016797'   
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)
BDBM50016797
PNG
(CHEMBL3273853)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r,t:3|
Show InChI InChI=1S/C27H28Cl2N8O5/c1-36(17-5-3-15(4-6-17)25(40)33-20(26(41)42)8-9-21(38)39)12-16-13-37(11-14-2-7-18(28)19(29)10-14)24-22(32-16)23(30)34-27(31)35-24/h2-7,10,20H,8-9,11-13H2,1H3,(H,33,40)(H,38,39)(H,41,42)(H4,30,31,34,35)/t20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.30E+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