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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50367343'   
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


(Homo sapiens (Human))
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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KEGG
MMDB
PC cid
PC sid
UniChem
PubMed
4.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant of thymidylate synthase was determined in human AML cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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PC cid
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PubMed
n/an/a 1.80E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against the thymidylate synthase in the Permeabilized L1210 cells


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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KEGG
MMDB
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase in the intact L1210 cells


J Med Chem 29: 1263-9 (1987)


BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair