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Target
Cysteine protease
Ligand
BDBM50574841
Substrate
n/a
Meas. Tech.
ChEMBL_2123441 (CHEMBL4832674)
Ki
35±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:
BDBM50574841
Synonyms:
CHEMBL4854682
Type:
Small organic molecule
Emp. Form.:
C36H35FN2O6S
Mol. Mass.:
642.736
SMILES:
Cc1cccc(C[C@H](NC(=O)c2ccc3OCCOc3c2)C(=O)N[C@@H](CCc2ccccc2)\C=C(/F)S(=O)(=O)c2ccccc2)c1 |r|
Structure:
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