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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50081241'   
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)
BDBM50081241
PNG
(2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NC(CS(=O)c4cnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H24FN7O5S/c1-4-7-34(12-16-9-19-21(8-14(16)2)29-15(3)30-25(19)36)17-5-6-18(20(27)10-17)24(35)31-22(26(37)38)13-40(39)23-11-28-33-32-23/h1,5-6,8-11,22H,7,12-13H2,2-3H3,(H,31,35)(H,37,38)(H,28,32,33)(H,29,30,36)
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Similars

Article
PubMed
n/an/a 5.40n/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