Reaction Details Report a problem with these data
Target
Thymidylate synthase
Ligand
BDBM50590310
Substrate
n/a
Meas. Tech.
ChEMBL_2196079 (CHEMBL5108595)
Kd
120000±n/a nM
Citation
 Marverti, G; Marraccini, C; Martello, A; D'Arca, D; Pacifico, S; Guerrini, R; Spyrakis, F; Gozzi, G; Lauriola, A; Santucci, M; Cannazza, G; Tagliazucchi, L; Cazzato, AS; Losi, L; Ferrari, S; Ponterini, G; Costi, MP Folic Acid-Peptide Conjugates Combine Selective Cancer Cell Internalization with Thymidylate Synthase Dimer Interface Targeting. J Med Chem 64:3204-3221 (2021) [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:
BDBM50590310
Synonyms:
CHEMBL5195943
Type:
Small organic molecule
Emp. Form.:
C62H88N20O18S
Mol. Mass.:
1433.55
SMILES:
CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Structure:
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