Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50049272
Substrate
n/a
Meas. Tech.
ChEMBL_209813 (CHEMBL815678)
IC50
110±n/a nM
Citation
 Hennequin, LF; Boyle, FT; Wardleworth, JM; Marsham, PR; Kimbell, R; Jackman, AL Quinazoline antifolates thymidylate synthase inhibitors: lipophilic analogues with modification to the C2-methyl substituent. J Med Chem 39:695-704 (1996) [PubMed]  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:
BDBM50049272
Synonyms:
2-Fluoro-4-{[7-methyl-2-(4-methyl-piperazin-1-ylmethyl)-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl]-prop-2-ynyl-amino}-N-(3-nitro-benzyl)-benzamide | CHEMBL161033
Type:
Small organic molecule
Emp. Form.:
C33H34FN7O4
Mol. Mass.:
611.666
SMILES:
CN1CCN(Cc2nc3cc(C)c(CN(CC#C)c4ccc(C(=O)NCc5cccc(c5)[N+]([O-])=O)c(F)c4)cc3c(=O)[nH]2)CC1
Structure:
Search PDB for entries with ligand similarity: