Reaction Details  Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50008294
Substrate
n/a
Meas. Tech.
ChEMBL_539762 (CHEMBL1034980)
IC50
19±n/a nM
Citation
 Gangjee, A; Qiu, Y; Li, W; Kisliuk, RL Potent dual thymidylate synthase and dihydrofolate reductase inhibitors: classical and nonclassical 2-amino-4-oxo-5-arylthio-substituted-6-methylthieno[2,3-d]pyrimidine antifolates. J Med Chem 51:5789-97 (2008) [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:
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:
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