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Target
Thymidylate synthase
Ligand
BDBM50028408
Substrate
n/a
Meas. Tech.
ChEMBL_305751 (CHEMBL829522)
pH
7.4±n/a
IC50
90±n/a nM
Comments
extracted
Citation
 Gangjee, A; Zeng, Y; McGuire, JJ; Kisliuk, RL Synthesis of classical, four-carbon bridged 5-substituted furo[2,3-d]pyrimidine and 6-substituted pyrrolo[2,3-d]pyrimidine analogues as antifolates. J Med Chem 48:5329-36 (2005) [PubMed]  Article 
Target
Name:
Thymidylate synthase
Synonyms:
TS | TSase | Thymidylate Synthase (TS) | Thymidylate synthase | thyA
Type:
n/a
Mol. Mass.:
30487.86
Organism:
Escherichia coli
Description:
n/a
Residue:
264
Sequence:
MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWIGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI
  
Inhibitor
Name:
BDBM50028408
Synonyms:
(R)-2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid | (R)-2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid | 2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid | CHEMBL265510
Type:
Small organic molecule
Emp. Form.:
C24H23N5O6
Mol. Mass.:
477.4693
SMILES:
Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Structure:
Search PDB for entries with ligand similarity: