Reaction Details Report a problem with these data
Target
Cathepsin K
Ligand
BDBM138501
Substrate
n/a
Meas. Tech.
Inhibition Assay
pH
3.5±n/a
Temperature
298.15±n/a K
IC50
9900±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:
BDBM138501
Synonyms:
US8877775, 12 | US9073869, 12
Type:
Small organic molecule
Emp. Form.:
C24H28N4O3S
Mol. Mass.:
452.569
SMILES:
CS(=O)(=O)Nc1cccc(c1)-c1ccc(C[C@H](NC(=O)[C@H]2NC3CCC2CC3)C#N)cc1 |r,wU:20.20,wD:16.17,(5.44,-6.83,;4.67,-5.49,;3.33,-6.26,;3.9,-4.16,;6,-4.72,;6,-3.18,;7.34,-2.41,;7.34,-.87,;6,-.1,;4.67,-.87,;4.67,-2.41,;3.33,-.1,;2,-.87,;.67,-.1,;.67,1.44,;-.67,2.21,;-.67,3.75,;-2,4.52,;-3.33,3.75,;-3.33,2.21,;-4.67,4.52,;-6,3.75,;-7.34,4.52,;-7.34,6.06,;-6,6.83,;-4.67,6.06,;-5.44,4.72,;-6.57,5.85,;.67,4.52,;2,5.29,;2,2.21,;3.33,1.44,)|
Structure:
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