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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50408129'   
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)
BDBM50408129
PNG
(CHEMBL289749)
Show SMILES CN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(=O)N(C)[C@@H](CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C30H34FN5O9/c1-15-11-23-20(28(42)33-16(2)32-23)12-17(15)14-35(3)18-5-6-19(21(31)13-18)27(41)34-22(7-9-25(37)38)29(43)36(4)24(30(44)45)8-10-26(39)40/h5-6,11-13,22,24H,7-10,14H2,1-4H3,(H,34,41)(H,37,38)(H,39,40)(H,44,45)(H,32,33,42)/t22-,24-/m0/s1
PDB
MMDB

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PC sid
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Similars

Article
PubMed
3n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair