Reaction Details Report a problem with these data
Target
Beta-secretase 1
Ligand
BDBM50579809
Substrate
n/a
Meas. Tech.
ChEMBL_2145460 (CHEMBL5029740)
IC50
9.5±n/a nM
Citation
 Rombouts, FJR; Kusakabe, KI; Alexander, R; Austin, N; Borghys, H; De Cleyn, M; Dhuyvetter, D; Gijsen, HJM; Hrupka, B; Jacobs, T; Jerhaoui, S; Lammens, L; Leclercq, L; Tsubone, K; Ueno, T; Morimoto, K; Einaru, S; Sumiyoshi, H; Van den Bergh, A; Vos, A; Surkyn, M; Teisman, A; Moechars, D JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate. J Med Chem 64:14175-14191 (2021) [PubMed]  Article 
Target
Name:
Beta-secretase 1
Synonyms:
ASP2 | Asp 2 | Aspartyl protease 2 | BACE | BACE1 | BACE1_HUMAN | Beta-secretase (BACE) | Beta-secretase 1 | Beta-secretase 1 (BACE 1) | Beta-secretase 1 (BACE-1) | Beta-secretase 1 (BACE1) | Beta-site APP cleaving enzyme 1 | Beta-site amyloid precursor protein cleaving enzyme 1 | KIAA1149 | Memapsin-2 | Membrane-associated aspartic protease 2 | beta-Secretase (BACE-1) | beta-Secretase (BACE1)
Type:
Protein
Mol. Mass.:
55755.10
Organism:
Homo sapiens (Human)
Description:
P56817
Residue:
501
Sequence:
MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRQQHDDFADDISLLK
  
Inhibitor
Name:
BDBM50579809
Synonyms:
CHEMBL5082356
Type:
Small organic molecule
Emp. Form.:
C20H23F2N5O4S
Mol. Mass.:
467.49
SMILES:
COc1cc(ncn1)C(=O)Nc1ccc(F)c(c1)[C@]1(CF)CC[C@](C)(C(N)=N1)S(C)(=O)=O |r,c:28|
Structure:
Search PDB for entries with ligand similarity: