Reaction Details Report a problem with these data
Target
Cathepsin K
Ligand
BDBM138507
Substrate
n/a
Meas. Tech.
Inhibition Assay
pH
3.5±n/a
Temperature
298.15±n/a K
IC50
9700±n/a nM
Comments
extracted
Citation
 Anderskewitz, R; Grauert, M; Grundl, M; Oost, T; Pautsch, A; Peters, S Substituted 2-aza-bicyclo[2.2.2]octane-3-carboxylic acid (benzyl-cyano-methyl)-amides inhibitors of cathepsin C US Patent  US8877775 Publication Date 11/4/2014 
Target
Name:
Cathepsin K
Synonyms:
CATK_HUMAN | CTSK | CTSO | CTSO2 | Cathepsin O | Cathepsin O2 | Cathepsin X
Type:
Enzyme
Mol. Mass.:
36975.68
Organism:
Homo sapiens (Human)
Description:
P43235
Residue:
329
Sequence:
MWGLKVLLLPVVSFALYPEEILDTHWELWKKTHRKQYNNKVDEISRRLIWEKNLKYISIHNLEASLGVHTYELAMNHLGDMTSEEVVQKMTGLKVPLSHSRSNDTLYIPEWEGRAPDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM
  
Inhibitor
Name:
BDBM138507
Synonyms:
US8877775, 18 | US9073869, 18
Type:
Small organic molecule
Emp. Form.:
C24H26N4O2
Mol. Mass.:
402.4888
SMILES:
NC(=O)c1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:18.18,wD:14.15,(4.67,-6.16,;6,-5.39,;7.34,-6.16,;6,-3.85,;7.34,-3.08,;7.34,-1.54,;6,-.77,;4.67,-1.54,;4.67,-3.08,;3.33,-.77,;2,-1.54,;.67,-.77,;.67,.77,;-.67,1.54,;-.67,3.08,;-2,3.85,;-3.33,3.08,;-3.33,1.54,;-4.67,3.85,;-6,3.08,;-7.34,3.85,;-7.34,5.39,;-6,6.16,;-4.67,5.39,;-5.44,4.06,;-6.57,5.18,;.67,3.85,;2,4.62,;2,1.54,;3.33,.77,)|
Structure:
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