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PubMed code 1447744

Compile data set for download or QSAR
Found 2 hits of Enzyme Inhibition Constant Data   
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)
BDBM50003896
PNG
((DDATHF) 5,10-Dideazatetrahydrofolic acid2-{4-[2-(...)
Show SMILES Nc1nc2NCC(CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)
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PC sid
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PubMed
30n/an/an/an/an/an/an/an/a



Princeton University

Curated by ChEMBL


Assay Description
Compound was evaluated for competitive inhibition of recombinant mouse thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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PDB
PubMed
340n/an/an/an/an/an/an/an/a



Princeton University

Curated by ChEMBL


Assay Description
Compound was evaluated for competitive inhibition of recombinant mouse thymidylate synthase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%