Reaction Details Report a problem with these data
Target
Cathepsin K
Ligand
BDBM138493
Substrate
n/a
Meas. Tech.
Inhibition Assay
pH
3.5±n/a
Temperature
298.15±n/a K
IC50
4200±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:
BDBM138493
Synonyms:
US8877775, 2 | US9073869, 2
Type:
Small organic molecule
Emp. Form.:
C25H26N4O2
Mol. Mass.:
414.4995
SMILES:
O=C(N[C@@H](Cc1ccc(cc1)-c1ccc2CC(=O)Nc2c1)C#N)[C@H]1NC2CCC1CC2 |r,wU:23.25,wD:3.2,(-3.98,1.89,;-3.98,3.43,;-2.64,4.2,;-1.31,3.43,;-1.31,1.89,;.02,1.12,;.02,-.42,;1.36,-1.19,;2.69,-.42,;2.69,1.12,;1.36,1.89,;4.02,-1.19,;5.36,-.42,;6.69,-1.19,;6.69,-2.73,;7.84,-3.76,;7.21,-5.17,;7.98,-6.51,;5.68,-5.01,;5.36,-3.5,;4.02,-2.73,;.02,4.2,;1.36,4.97,;-5.31,4.2,;-6.65,3.43,;-7.98,4.2,;-7.98,5.74,;-6.65,6.51,;-5.31,5.74,;-6.08,4.4,;-7.21,5.53,)|
Structure:
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