| Reaction Details |
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 | Report a problem with these data |
| Target | Penicillopepsin-1 |
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| Ligand | BDBM50291995 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_153838 (CHEMBL757024) |
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| pH | 5.5±n/a |
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| Ki | 107000±n/a nM |
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| Comments | extracted |
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| 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 Chem45:2469-83 (2002) [PubMed] |
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| More Info.: | Get all data from this article, Assay Method |
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| Penicillopepsin-1 |
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| Name: | Penicillopepsin-1 |
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| Synonyms: | PEPA1_PENJA | Penicillopepsin |
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| Type: | PROTEIN |
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| Mol. Mass.: | 33440.04 |
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| Organism: | Penicillium janthinellum |
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| Description: | ChEMBL_153837 |
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| Residue: | 323 |
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| Sequence: | AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQQSGHSVYNPS
ATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQAVQAAQQISAQFQQDTNNDG
LLGLAFSSINTVQPQSQTTFFDTVKSSLAQPLFAVALKHQQPGVYDFGFIDSSKYTGSLT
YTGVDNSQGFWSFNVDSYTAGSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDS
NAGGYVFDCSTNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGD
IFLKSQYVVFDSDGPQLGFAPQA
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| BDBM50291995 |
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| n/a |
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| Name | BDBM50291995 |
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| Synonyms: | 2-({1-[2-(2-Benzyloxycarbonylamino-propionylamino)-propionylamino]-3-methyl-butyl}-hydroxy-phosphinoyloxy)-3-phenyl-propionic acid methyl ester | CHEMBL81505 |
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| Type | Small organic molecule |
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| Emp. Form. | C29H40N3O9P |
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| Mol. Mass. | 605.6164 |
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| 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 |
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| Structure | 
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