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Target
Penicillopepsin-1
Ligand
BDBM50291994
Substrate
n/a
Meas. Tech.
ChEMBL_153835 (CHEMBL757021)
Ki
2800±n/a nM
Citation
 Cozzini, P; Fornabaio, M; Marabotti, A; Abraham, DJ; Kellogg, GE; Mozzarelli, A Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water. J Med Chem 45:2469-83 (2002) [PubMed]  Article 
Target
Name:
Penicillopepsin-1
Synonyms:
PEPA1_PENJA | Penicillopepsin
Type:
PROTEIN
Mol. Mass.:
33440.04
Organism:
Penicillium janthinellum
Description:
ChEMBL_153837
Residue:
323
Sequence:
AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQQSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQAVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQPLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTAGSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCSTNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGDIFLKSQYVVFDSDGPQLGFAPQA
  
Inhibitor
Name:
BDBM50291994
Synonyms:
2-[Hydroxy-(3-methyl-1-{3-methyl-2-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-butyrylamino}-butyl)-phosphinoyloxy]-3-phenyl-propionic acid methyl ester | CHEMBL314391
Type:
Small organic molecule
Emp. Form.:
C30H50N3O8P
Mol. Mass.:
611.7071
SMILES:
COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
Structure:
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