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Target
Thymidylate synthase
Ligand
BDBM18764
Substrate
n/a
Meas. Tech.
ChEMBL_209135 (CHEMBL814653)
Ki
730±n/a nM
Citation
 Costi, PM; Rinaldi, M; Tondi, D; Pecorari, P; Barlocco, D; Ghelli, S; Stroud, RM; Santi, DV; Stout, TJ; Musiu, C; Marangiu, EM; Pani, A; Congiu, D; Loi, GA; La 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:
BDBM18764
Synonyms:
1,8-naphthalein derivative, 11 | 8-chloro-4,4-bis(3-chloro-4-hydroxyphenyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-2-one | CHEMBL294280
Type:
Small organic molecule
Emp. Form.:
C24H13Cl3O4
Mol. Mass.:
471.717
SMILES:
Oc1ccc(cc1Cl)C1(OC(=O)c2cccc3c(Cl)ccc1c23)c1ccc(O)c(Cl)c1
Structure:
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