Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50149206
Substrate
n/a
Meas. Tech.
ChEMBL_210162 (CHEMBL813845)
Ki
330±n/a nM
Citation
 Erlanson, DA; McDowell, RS; O'Brien, T Fragment-based drug discovery. J Med Chem 47:3463-82 (2004) [PubMed]  Article 
Target
Name:
Thymidylate synthase
Synonyms:
TSase | TYSY_LACCA | Thymidylate Synthase (TS) | Thymidylate synthase | thyA
Type:
Enzyme
Mol. Mass.:
36576.54
Organism:
Lactobacillus casei
Description:
n/a
Residue:
316
Sequence:
MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV
  
Inhibitor
Name:
BDBM50149206
Synonyms:
(S)-2-{4-[(R)-2-(2-Carboxy-ethylcarbamoyl)-pyrrolidine-1-sulfonyl]-benzoylamino}-pentanedioic acid | CHEMBL418875 | N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINYL]-3-AMINO-PROPANOIC ACID
Type:
Small organic molecule
Emp. Form.:
C20H25N3O10S
Mol. Mass.:
499.492
SMILES:
OC(=O)CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Structure:
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