Target
Penicillopepsin-1
Ligand
BDBM50291993
Substrate
n/a
Meas. Tech.
ChEMBL_153835 (CHEMBL757021)
Ki
100±n/a nM
Citation
 Cozzini, PFornabaio, MMarabotti, AAbraham, DJKellogg, GEMozzarelli, 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:
BDBM50291993
Synonyms:
10-Hydroxy-9-isobutyl-6-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-4,7,10-trioxo-11-oxa-3,8-diaza-10lambda*5*-phospha-bicyclo[12.3.1]octadeca-1(17),14(18),15-triene-12-carboxylic acid methyl ester | CHEMBL315745
Type:
Small organic molecule
Emp. Form.:
C30H47N4O9P
Mol. Mass.:
638.6893
SMILES:
COC(=O)[C@@H]1Cc2cccc(CNC(=O)C[C@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[P@@](O)(=O)O1)c2
Structure:
Search PDB for entries with ligand similarity: