Reaction Details Report a problem with these data
Target
Cysteine protease
Ligand
BDBM50568074
Substrate
n/a
Meas. Tech.
ChEMBL_2104397 (CHEMBL4812900)
IC50
28000±n/a nM
Citation
 Silva, LR; Guimarães, AS; do Nascimento, J; do Santos Nascimento, IJ; da Silva, EB; McKerrow, JH; Cardoso, SH; da Silva-Júnior, EF Computer-aided design of 1,4-naphthoquinone-based inhibitors targeting cruzain and rhodesain cysteine proteases. Bioorg Med Chem 41:0 (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:
BDBM50568074
Synonyms:
CHEMBL4859457
Type:
Small organic molecule
Emp. Form.:
C16H17N3O2S
Mol. Mass.:
315.39
SMILES:
[#6]\[#6](-[#6])=[#6]\[#6]-[#6]-1=[#6](-[#8])-c2ccccc2\[#6](=[#7]\[#7]-[#6](-[#7])=S)-[#6]-1=O |c:5|
Structure:
Search PDB for entries with ligand similarity: