Target
Thymidylate synthase
Ligand
BDBM50008294
Substrate
n/a
Meas. Tech.
ChEMBL_209135 (CHEMBL814653)
Ki
95±n/a nM
Citation
 Costi, PMRinaldi, MTondi, DPecorari, PBarlocco, DGhelli, SStroud, RMSanti, DVStout, TJMusiu, CMarangiu, EMPani, ACongiu, DLoi, GALa Colla, P Phthalein derivatives as a new tool for selectivity in thymidylate synthase inhibition. J Med Chem 42:2112-24 (1999) [PubMed]  Article 
Target
Name:
Thymidylate synthase
Synonyms:
TS | TSase | TYSY_ECOLI | Thymidylate Synthase (TS) | thyA
Type:
Enzyme
Mol. Mass.:
30475.81
Organism:
Escherichia coli
Description:
n/a
Residue:
264
Sequence:
MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI
  
Inhibitor
Name:
BDBM50008294
Synonyms:
2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl)(prop-2-ynyl)amino)benzamido)pentanedioic acid | 2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid | 2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid | 2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid (PDDF) | 2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid(N10-propargyl-5,8-dideazafolate, PDDF) | 2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid(PDDF) | CHEMBL422395 | PDDF
Type:
Small organic molecule
Emp. Form.:
C24H23N5O6
Mol. Mass.:
477.4693
SMILES:
Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Structure:
Search PDB for entries with ligand similarity: