Reaction Details Report a problem with these data
Target
Cathepsin K
Ligand
BDBM138497
Substrate
n/a
Meas. Tech.
Inhibition Assay
pH
3.5±n/a
Temperature
298.15±n/a K
IC50
5300±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:
BDBM138497
Synonyms:
US8877775, 8 | US9073869, 8
Type:
Small organic molecule
Emp. Form.:
C25H26N4O3S
Mol. Mass.:
462.564
SMILES:
CS(=O)(=O)c1cc(ccc1C#N)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:21.21,wD:17.18,(3.33,-4.62,;4.67,-5.39,;3.33,-6.16,;6,-6.16,;4.67,-3.85,;3.33,-3.08,;3.33,-1.54,;4.67,-.77,;6,-1.54,;6,-3.08,;7.34,-3.85,;8.67,-4.62,;2,-.77,;.67,-1.54,;-.67,-.77,;-.67,.77,;-2,1.54,;-2,3.08,;-3.33,3.85,;-4.67,3.08,;-4.67,1.54,;-6,3.85,;-7.33,3.08,;-8.67,3.85,;-8.67,5.39,;-7.33,6.16,;-6,5.39,;-6.77,4.06,;-7.9,5.18,;-.67,3.85,;.67,4.62,;.67,1.54,;2,.77,)|
Structure:
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