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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50006685'   
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)
BDBM50006685
PNG
(2-{2,6-Difluoro-4-[(2-methyl-4-oxo-3,4-dihydro-qui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3cc(F)c(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H22F2N4O6/c1-3-8-31(12-14-4-5-19-16(9-14)23(34)29-13(2)28-19)15-10-17(26)22(18(27)11-15)24(35)30-20(25(36)37)6-7-21(32)33/h1,4-5,9-11,20H,6-8,12H2,2H3,(H,30,35)(H,32,33)(H,36,37)(H,28,29,34)
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 80n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase from L1210 cells


J Med Chem 35: 2321-7 (1992)


Article DOI: 10.1021/jm00090a024
BindingDB Entry DOI: 10.7270/Q2XW4HRJ
More data for this
Ligand-Target Pair