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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50006905'   
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)
BDBM50006905
PNG
(2-{4-[(4-Oxo-3,4-dihydro-benzo[d][1,2,3]triazin-6-...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(NCc2ccc3nn[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C20H19N5O6/c26-17(27)8-7-16(20(30)31)22-18(28)12-2-4-13(5-3-12)21-10-11-1-6-15-14(9-11)19(29)24-25-23-15/h1-6,9,16,21H,7-8,10H2,(H,22,28)(H,26,27)(H,30,31)(H,23,24,29)
PDB
MMDB

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PC cid
PC sid
UniChem
PubMed
2.80E+4n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of recombinant mouse thymidylate synthase, competitive with 5,10-methylenetetrahydrofolate as variable substra...


J Med Chem 35: 2626-30 (1992)


BindingDB Entry DOI: 10.7270/Q2DV1HVR
More data for this
Ligand-Target Pair