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Target
Saccharopepsin
Ligand
BDBM50005417
Substrate
n/a
Meas. Tech.
ChEMBL_197598 (CHEMBL803023)
Ki
14000±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:
Saccharopepsin
Synonyms:
CARP_YEAST | PEP4 | PHO9 | PRA1 | Saccharopepesin
Type:
PROTEIN
Mol. Mass.:
44479.78
Organism:
Saccharomyces cerevisiae
Description:
ChEMBL_197598
Residue:
405
Sequence:
MFSLKALLPLALLLVSANQVAAKVHKAKIYKHELSDEMKEVTFEQHLAHLGQKYLTQFEKANPEVVFSREHPFFTEGGHDVPLTNYLNAQYYTDITLGTPPQNFKVILDTGSSNLWVPSNECGSLACFLHSKYDHEASSSYKANGTEFAIQYGTGSLEGYISQDTLSIGDLTIPKQDFAEATSEPGLTFAFGKFDGILGLGYDTISVDKVVPPFYNAIQQDLLDEKRFAFYLGDTSKDTENGGEATFGGIDESKFKGDITWLPVRRKAYWEVKFEGIGLGDEYAELESHGAAIDTGTSLITLPSGLAEMINAEIGAKKGWTGQYTLDCNTRDNLPDLIFNFNGYNFTIGPYDYTLEVSGSCISAITPMDFPEPVGPLAIVGDAFLRKYYSIYDLGNNAVGLAKAI
  
Inhibitor
Name:
BDBM50005417
Synonyms:
CHEMBL266334 | N-[(1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-ethylsulfanyl-methyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide
Type:
Small organic molecule
Emp. Form.:
C31H52N4O7S2
Mol. Mass.:
656.897
SMILES:
CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Structure:
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