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Target
Plasmepsin I
Ligand
BDBM50173738
Substrate
n/a
Meas. Tech.
ChEMBL_321024 (CHEMBL882865)
Ki
38±n/a nM
Citation
 Ersmark, K; Nervall, M; Hamelink, E; Janka, LK; Clemente, JC; Dunn, BM; Blackman, MJ; Samuelsson, B; Aqvist, J; Hallberg, A Synthesis of malarial plasmepsin inhibitors and prediction of binding modes by molecular dynamics simulations. J Med Chem 48:6090-106 (2005) [PubMed]  Article 
Target
Name:
Plasmepsin I
Synonyms:
PFAPG | PLM1_PLAFX | PMI | Plasmepsin 1 | Plasmepsin-1 precursor
Type:
Enzyme
Mol. Mass.:
51463.30
Organism:
Plasmodium falciparum
Description:
n/a
Residue:
452
Sequence:
MALSIKEDFSSAFAKNESAVNSSTFNNNMKTWKIQKRFQILYVFFFLLITGALFYYLIDNVLFPKNKKINEIMNTSKHVIIGFSIENSHDRIMKTVKQHRLKNYIKESLKFFKTGLTQKPHLGNAGDSVTLNDVANVMYYGEAQIGDNKQKFAFIFDTGSANLWVPSAQCNTIGCKTKNLYDSNKSKTYEKDGTKVEMNYVSGTVSGFFSKDIVTIANLSFPYKFIEVTDTNGFEPAYTLGQFDGIVGLGWKDLSIGSVDPVVVELKNQNKIEQAVFTFYLPFDDKHKGYLTIGGIEDRFYEGQLTYEKLNHDLYWQVDLDLHFGNLTVEKATAIVDSGTSSITAPTEFLNKFFEGLDVVKIPFLPLYITTCNNPKLPTLEFRSATNVYTLEPEYYLQQIFDFGISLCMVSIIPVDLNKNTFILGDPFMRKYFTVFDYDNHTVGFALAKKKL
  
Inhibitor
Name:
BDBM50173738
Synonyms:
(2R,3R,4R,5R)-2,5-Bis-[(E)-3-(4-acetyl-phenyl)-allyloxy]-3,4-dihydroxy-6-oxo-6-[N'-(3-phenyl-propionyl)-hydrazino]-hexanoic acid ((1S,2R)-2-hydroxy-indan-1-yl)-amide | CHEMBL371522
Type:
Small organic molecule
Emp. Form.:
C46H49N3O10
Mol. Mass.:
803.8954
SMILES:
CC(=O)c1ccc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2ccc(cc2)C(C)=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)NNC(=O)CCc2ccccc2)cc1
Structure:
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