Reaction Details Report a problem with these data
Target
Cathepsin K
Ligand
BDBM138498
Substrate
n/a
Meas. Tech.
Inhibition Assay
pH
3.5±n/a
Temperature
298.15±n/a K
IC50
14800±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:
BDBM138498
Synonyms:
US8877775, 9 | US9073869, 9
Type:
Small organic molecule
Emp. Form.:
C24H24N4O
Mol. Mass.:
384.4736
SMILES:
O=C(N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N)[C@H]1NC2CCC1CC2 |r,wU:21.22,wD:3.2,(-4.67,.77,;-4.67,2.31,;-3.33,3.08,;-2,2.31,;-2,.77,;-.67,-0,;-.67,-1.54,;.67,-2.31,;2,-1.54,;2,-0,;.67,.77,;3.33,-2.31,;3.33,-3.85,;4.67,-4.62,;6,-3.85,;6,-2.31,;4.67,-1.54,;7.34,-4.62,;8.67,-5.39,;-.67,3.08,;.67,3.85,;-6,3.08,;-7.33,2.31,;-8.67,3.08,;-8.67,4.62,;-7.33,5.39,;-6,4.62,;-6.77,3.28,;-7.9,4.41,)|
Structure:
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