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Target
Thymidylate synthase
Ligand
BDBM50091145
Substrate
n/a
Meas. Tech.
ChEMBL_608250 (CHEMBL1073053)
pH
7.4±n/a
IC50
>200000±n/a nM
Comments
extracted
Citation
 Gangjee, A; Jain, HD; Phan, J; Guo, X; Queener, SF; Kisliuk, RL 2,4-Diamino-5-methyl-6-substituted arylthio-furo[2,3-d]pyrimidines as novel classical and nonclassical antifolates as potential dual thymidylate synthase and dihydrofolate reductase inhibitors. Bioorg Med Chem 18:953-61 (2010) [PubMed]  Article 
Target
Name:
Thymidylate synthase
Synonyms:
TS | TSase | TYMS | TYSY_HUMAN | Thymidylate synthase (TS) | Thymidylate synthase/GAR transformylase/AICAR transformylase
Type:
Enzyme
Mol. Mass.:
35718.07
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
313
Sequence:
MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV
  
Inhibitor
Name:
BDBM50091145
Synonyms:
(S)-2-(4-(((2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl)(methyl)amino)benzamido)pentanedioic acid | 2-{4-[(2,4-Diamino-furo[2,3-d]pyrimidin-5-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid | CHEMBL104829 | FURO[2,3D]PYRIMIDINE ANTIFOLATE | N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE
Type:
Small organic molecule
Emp. Form.:
C20H22N6O6
Mol. Mass.:
442.4253
SMILES:
CN(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Structure:
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