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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50081266'   
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


(Mus musculus)
BDBM50081266
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)NS(=O)(=O)C(F)(F)F)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H25F4N5O7S/c1-4-9-36(13-16-11-19-22(10-14(16)2)32-15(3)33-25(19)39)17-5-6-18(20(28)12-17)24(38)34-21(26(40)41)7-8-23(37)35-44(42,43)27(29,30)31/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,34,38)(H,35,37)(H,40,41)(H,32,33,39)/t21-/m0/s1
PDB
MMDB

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Similars

Article
PubMed
n/an/a 5.20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair