Reaction Details  Report a problem with these data
Target
Cysteine protease
Ligand
BDBM50574815
Substrate
n/a
Meas. Tech.
ChEMBL_2123442 (CHEMBL4832675)
Ki
15±n/a nM
Citation
 Jung, S; Fuchs, N; Johe, P; Wagner, A; Diehl, E; Yuliani, T; Zimmer, C; Barthels, F; Zimmermann, RA; Klein, P; Waigel, W; Meyr, J; Opatz, T; Tenzer, S; Distler, U; Räder, HJ; Kersten, C; Engels, B; Hellmich, UA; Klein, J; Schirmeister, T Fluorovinylsulfones and -Sulfonates as Potent Covalent Reversible Inhibitors of the Trypanosomal Cysteine Protease Rhodesain: Structure-Activity Relationship, Inhibition Mechanism, Metabolism, and In Vivo Studies. J Med Chem 64:12322-12358 (2021) [PubMed]  Article
Target
Name:
Cysteine protease
Synonyms:
Rhodesain
Type:
PROTEIN
Mol. Mass.:
48425.78
Organism:
Trypanosoma brucei rhodesiense
Description:
ChEMBL_619861
Residue:
450
Sequence:
MPRTEMVRFVRLPVVLLAMAACLASVALGSLHVEESLEMRFAAFKKKYGKVYKDAKEEAFRFRAFEENMEQAKIQAAANPYATFGVTPFSDMTREEFRARYRNGASYFAAAQKRLRKTVNVTTGRAPAAVDWREKGAVTPVKDQGQCGSCWAFSTIGNIEGQWQVAGNPLVSLSEQMLVSCDTIDFGCGGGLMDNAFNWIVNSNGGNVFTEASYPYVSGNGEQPQCQMNGHEIGAAITDHVDLPQDEDAIAAYLAENGPLAIAVDATSFMDYNGGILTSCTSEQLDHGVLLVGYNDSSNPPYWIIKNSWSNMWGEDGYIRIEKGTNQCLMNQAVSSAVVGGPTPPPPPPPPPSATFTQDFCEGKGCTKGCSHATFPTGECVQTTGVGSVIATCGASNLTQIIYPLSRSCSGLSVPITVPLDKCIPILIGSVEYHCSTNPPTKAARLVPHQ
  
Inhibitor
Name:
BDBM50574815
Synonyms:
CHEMBL4857486
Type:
Small organic molecule
Emp. Form.:
C32H30FN3O5S
Mol. Mass.:
587.661
SMILES:
F\C(=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1)S(=O)(=O)Oc1ccccc1 |r|
Structure:
Search PDB for entries with ligand similarity: