Reaction Details Report a problem with these data
Target
Penicillopepsin-1
Ligand
BDBM50291995
Substrate
n/a
Meas. Tech.
ChEMBL_153838 (CHEMBL757024)
pH
5.5±n/a
Ki
107000±n/a nM
Comments
extracted
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:
BDBM50291995
Synonyms:
2-({1-[2-(2-Benzyloxycarbonylamino-propionylamino)-propionylamino]-3-methyl-butyl}-hydroxy-phosphinoyloxy)-3-phenyl-propionic acid methyl ester | CHEMBL81505
Type:
Small organic molecule
Emp. Form.:
C29H40N3O9P
Mol. Mass.:
605.6164
SMILES:
COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1
Structure:
Search PDB for entries with ligand similarity: