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Target
Saccharopepsin
Ligand
BDBM50113847
Substrate
n/a
Meas. Tech.
ChEMBL_197598 (CHEMBL803023)
Ki
400±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:
BDBM50113847
Synonyms:
1H-Benzoimidazole-2-carboxylic acid {1-[1-cyclohexylmethyl-2-hydroxy-4-(2-morpholin-4-yl-ethylcarbamoyl)-hept-6-ynylcarbamoyl]-2-methylsulfanyl-ethyl}-amide | CHEMBL83697
Type:
Small organic molecule
Emp. Form.:
C33H48N6O5S
Mol. Mass.:
640.836
SMILES:
CSC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](CC#C)C(=O)NCCN1CCOCC1
Structure:
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