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Target
Thymidylate synthase
Ligand
BDBM50022736
Substrate
n/a
Meas. Tech.
ChEMBL_210334 (CHEMBL814753)
Ki
85±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]  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:
BDBM50022736
Synonyms:
2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylmethyl]-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[3,2-d]pyrimidin-6-ylmethyl}-amino)-benzoylamino]-pentanedioic acid | 2-{[4-({[2-amino-4-hydroxy-5-({1-[(2R,4R,5R)-4-hydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}methyl)-5H,6H,7H,8H-pyrido[3,2-d]pyrimidin-6-yl]methyl}amino)phenyl]formamido}pentanedioate | CHEMBL2368783 | thvmidvlate svnthase inhibitor 2
Type:
Small organic molecule
Emp. Form.:
C30H37N8O14P
Mol. Mass.:
764.6337
SMILES:
Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r|
Structure:
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