Reaction Details Report a problem with these data
Target
Pepsin A-4
Ligand
BDBM16754
Substrate
Cathepsin D/Pepsin Peptide Substrate
Meas. Tech.
FRET-based Peptide Cleavage Assay
pH
4.5±n/a
Temperature
295.15±n/a K
IC50
>50000±n/a nM
Citation
 Cole, DC; Manas, ES; Stock, JR; Condon, JS; Jennings, LD; Aulabaugh, A; Chopra, R; Cowling, R; Ellingboe, JW; Fan, KY; Harrison, BL; Hu, Y; Jacobsen, S; Jin, G; Lin, L; Lovering, FE; Malamas, MS; Stahl, ML; Strand, J; Sukhdeo, MN; Svenson, K; Turner, MJ; Wagner, E; Wu, J; Zhou, P; Bard, J Acylguanidines as small-molecule beta-secretase inhibitors. J Med Chem 49:6158-61 (2006) [PubMed]  Article 
Target
Name:
Pepsin A-4
Synonyms:
PEPA4_HUMAN | PGA4 | Pepsin
Type:
Enzyme
Mol. Mass.:
41954.51
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
388
Sequence:
MKWLLLLGLVALSECIMYKVPLIRKKSLRRTLSERGLLKDFLKKHNLNPARKYFPQWEAPTLVDEQPLENYLDMEYFGTIGIGTPAQDFTVVFDTGSSNLWVPSVYCSSLACTNHNRFNPEDSSTYQSTSETVSITYGTGSMTGILGYDTVQVGGISDTNQIFGLSETEPGSFLYYAPFDGILGLAYPSISSSGATPVFDNIWNQGLVSQDLFSVYLSADDQSGSVVIFGGIDSSYYTGSLNWVPVTVEGYWQITVDSITMNGEAIACAEGCQAIVDTGTSLLTGPTSPIANIQSDIGASENSDGDMVVSCSAISSLPDIVFTINGVQYPVPPSAYILQSEGSCISGFQGMNLPTESGELWILGDVFIRQYFTVFDRANNQVGLAPVA
  
Inhibitor
Name:
BDBM16754
Synonyms:
2-[2-(adamantan-1-yl)-5-phenyl-1H-pyrrol-1-yl]-N-[(1Z)-amino[(3-hydroxypropyl)amino]methylidene]acetamide | Acylguanidine, 10b
Type:
Small organic molecule
Emp. Form.:
C26H34N4O2
Mol. Mass.:
434.5738
SMILES:
OCCCNC(=N)NC(=O)Cn1c(ccc1C12CC3CC(CC(C3)C1)C2)-c1ccccc1 |TLB:23:18:25:22.21.24,23:22:18.19.17:25,THB:21:22:17:20.19.25,21:20:17:22.23.24|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
Cathepsin D/Pepsin Peptide Substrate
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
2478.43
Organism:
n/a
Description:
n/a
Residue:
21
Sequence:
MCACGKPILFFRLKDNPDRNH