Reaction Details Report a problem with these data
Target
Cathepsin K
Ligand
BDBM138506
Substrate
n/a
Meas. Tech.
Inhibition Assay
pH
3.5±n/a
Temperature
298.15±n/a K
IC50
6700±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:
BDBM138506
Synonyms:
US8877775, 17 | US9073869, 17
Type:
Small organic molecule
Emp. Form.:
C24H28N4O3S
Mol. Mass.:
452.569
SMILES:
CS(=O)(=O)Nc1ccc(cc1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:20.20,wD:16.17,(8.77,-5,;7.23,-5,;7.23,-6.54,;5.69,-5,;7.23,-3.46,;5.9,-2.7,;4.56,-3.47,;3.23,-2.7,;3.23,-1.16,;4.56,-.39,;5.9,-1.16,;1.9,-.39,;.56,-1.16,;-.77,-.39,;-.77,1.15,;-2.1,1.92,;-2.1,3.46,;-3.44,4.23,;-4.77,3.46,;-4.77,1.92,;-6.1,4.23,;-7.44,3.46,;-8.77,4.23,;-8.77,5.77,;-7.44,6.54,;-6.1,5.77,;-6.87,4.44,;-8,5.57,;-.77,4.23,;.56,5,;.56,1.92,;1.9,1.15,)|
Structure:
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