Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50288985
Substrate
n/a
Meas. Tech.
ChEMBL_209800 (CHEMBL815666)
IC50
1±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:
BDBM50288985
Synonyms:
(S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-4-[(S)-1-(1H-tetrazol-5-yl)-ethylcarbamoyl]-butyric acid | CHEMBL157025
Type:
Small organic molecule
Emp. Form.:
C29H30FN9O5
Mol. Mass.:
603.6042
SMILES:
C[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O)C(O)=O)c1nnn[nH]1
Structure:
Search PDB for entries with ligand similarity: