Reaction Details | |||
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Target | Thymidylate synthase | ||
Ligand | BDBM50022736 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEBML_210335 | ||
IC50 | 200±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 Chem31:2126-32 (1988) [PubMed] | ||
More Info.: | Get all data from this article, Assay Method | ||
Thymidylate synthase | |||
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: |
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BDBM50022736 | |||
n/a | |||
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 |