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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50014525'   
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)
BDBM50014525
PNG
((S)-2-(4-((2-amino-2-oxoethyl)((2-methyl-4-oxo-3,4...)
Show SMILES Cc1nc2ccc(CN(CC(N)=O)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H24FN5O7/c1-12-27-18-5-2-13(8-16(18)23(35)28-12)10-30(11-20(26)31)14-3-4-15(17(25)9-14)22(34)29-19(24(36)37)6-7-21(32)33/h2-5,8-9,19H,6-7,10-11H2,1H3,(H2,26,31)(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/t19-/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 1.34E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50014525
PNG
((S)-2-(4-((2-amino-2-oxoethyl)((2-methyl-4-oxo-3,4...)
Show SMILES Cc1nc2ccc(CN(CC(N)=O)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H24FN5O7/c1-12-27-18-5-2-13(8-16(18)23(35)28-12)10-30(11-20(26)31)14-3-4-15(17(25)9-14)22(34)29-19(24(36)37)6-7-21(32)33/h2-5,8-9,19H,6-7,10-11H2,1H3,(H2,26,31)(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/t19-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.35E+3n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair