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Target
Thymidylate synthase
Ligand
BDBM50022737
Substrate
n/a
Meas. Tech.
ChEMBL_210333 (CHEMBL814752)
Ki
230±n/a nM
Citation
 Yang, IY; Slusher, RM; Broom, AD; Ueda, T; Cheng, YC A pyrimidine-based"flexible" bisubstrate analogue inhibitor of human thymidylate synthase. J Med Chem 31:2126-32 (1988) [PubMed]
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:
BDBM50022737
Synonyms:
2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyrimidin-5-yl)-[1-(4-hydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylmethyl]-amino}-ethyl)-methyl-amino]-benzoylamino}-pentanedioic acid | CHEMBL2368784 | thvmidvlate svnthase inhibitor 3b
Type:
Small organic molecule
Emp. Form.:
C30H39N8O14P
Mol. Mass.:
766.6496
SMILES:
CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r|
Structure:
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