Reaction Details Report a problem with these data
Target
Pepsin A
Ligand
BDBM17944
Substrate
Hemoglobin
Meas. Tech.
In Vitro Pepsin Inhibition Assay
pH
2±n/a
Temperature
310.15±n/a K
IC50
>100000±n/a nM
Citation
 Rahuel, J; Rasetti, V; Maibaum, J; Rüeger, H; Göschke, R; Cohen, NC; Stutz, S; Cumin, F; Fuhrer, W; Wood, JM; Grütter, MG Structure-based drug design: the discovery of novel nonpeptide orally active inhibitors of human renin. Chem Biol 7:493-504 (2000) [PubMed]  Article 
Target
Name:
Pepsin A
Synonyms:
PEPA_PIG | PGA | Pepsin | Pepsin A precursor
Type:
Enzyme
Mol. Mass.:
41232.87
Organism:
Porcine
Description:
n/a
Residue:
385
Sequence:
MKWLLLLSLVVLSECLVKVPLVRKKSLRQNLIKNGKLKDFLKTHKHNPASKYFPEAAALIGDEPLENYLDTEYFGTIGIGTPAQDFTVIFDTGSSNLWVPSVYCSSLACSDHNQFNPDDSSTFEATSQELSITYGTGSMTGILGYDTVQVGGISDTNQIFGLSETEPGSFLYYAPFDGILGLAYPSISASGATPVFDNLWDQGLVSQDLFSVYLSSNDDSGSVVLLGGIDSSYYTGSLNWVPVSVEGYWQITLDSITMDGETIACSGGCQAIVDTGTSLLTGPTSAIANIQSDIGASENSDGEMVISCSSIDSLPDIVFTINGVQYPLSPSAYILQDDDSCTSGFEGMDVPTSSGELWILGDVFIRQYYTVFDRANNKVGLAPVA
  
Inhibitor
Name:
BDBM17944
Synonyms:
Renin nonpeptide inhibitor, 4 | methyl N-[(3R)-1-[(5S,6S,8S)-5-amino-8-(butylcarbamoyl)-6-hydroxy-3,3-dimethyl-8-(propan-2-yl)octanoyl]-1,2,3,4-tetrahydroquinolin-3-yl]carbamate
Type:
Small organic molecule
Emp. Form.:
C29H48N4O5
Mol. Mass.:
532.7152
SMILES:
CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)NC(=O)OC)C(C)C |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
Hemoglobin
Synonyms:
Alpha-globin | HBA | HBA_PIG | Hemoglobin alpha chain | Hemoglobin subunit alpha
Type:
Other Protein Type
Mol. Mass.:
15046.50
Organism:
Porcine
Description:
n/a
Residue:
141
Sequence:
VLSAADKANVKAAWGKVGGQAGAHGAEALERMFLGFPTTKTYFPHFNLSHGSDQVKAHGQKVADALTKAVGHLDDLPGALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHHPDDFNPSVHASLDKFLANVSTVLTSKYR