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Target
Thymidylate synthase
Ligand
BDBM50288984
Substrate
n/a
Meas. Tech.
ChEMBL_209798 (CHEMBL815664)
IC50
0.820000±n/a nM
Citation
 Bavetsias, V; Jackman, AL; Kimbell, R; Boyle, FT; Bisset, GM Carboxylic acid bioisosteres of γ-linked dipeptide analogues of the folate-based thymidylate synthase (TS) inhibitor, 2-desamino-2-methyl-N10-propargyl-5,8-dideazafolic acid (ICI 198583) Bioorg Med Chem Lett 6:631-636 (1996)    Article 
Target
Name:
Thymidylate synthase
Synonyms:
TS | TSase | TYSY_MOUSE | Tyms
Type:
PROTEIN
Mol. Mass.:
34957.15
Organism:
Mus musculus
Description:
ChEMBL_1340097
Residue:
307
Sequence:
MLVVGSELQSDAQQLSAEAPRHGELQYLRQVEHILRCGFKKEDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVRIWDANGSRDFLDSLGFSARQEGDLGPVYGFQWRHFGAEYKDMDSDYSGQGVDQLQKVIDTIKTNPDDRRIIMCAWNPKDLPLMALPPCHALCQFYVVNGELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLQPGDFVHTLGDAHIYLNHIEPLKIQLQREPRPFPKLKILRKVETIDDFKVEDFQIEGYNPHPTIKMEMAV
  
Inhibitor
Name:
BDBM50288984
Synonyms:
(S)-4-[(S)-1-Carboxy-3-(1H-tetrazol-5-yl)-propylcarbamoyl]-2-{4-[(2,7-dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-butyric acid | CHEMBL157459
Type:
Small organic molecule
Emp. Form.:
C31H32FN9O7
Mol. Mass.:
661.6403
SMILES:
Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc4nnn[nH]4)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Structure:
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