Reaction Details Report a problem with these data
Target
Cathepsin S [115-331,C139S]
Ligand
BDBM587133
Substrate
n/a
Meas. Tech.
D3R2028
IC50
20±n/a nM
Citation
 D3R, DD Drug Design Data Resource Grand Challenge 4 Dataset: CathepsinS D3R  D3R Publication Date -1/6/2020 
Target
Name:
Cathepsin S [115-331,C139S]
Synonyms:
CATS_HUMAN | CTSS | Cathepsin S C25S
Type:
Protein
Mol. Mass.:
24036.72
Organism:
Human
Description:
P25774[115-331,C139S]
Residue:
218
Sequence:
ALPDSVDWREKGCVTEVKYQGSCGASWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEI
  
Inhibitor
Name:
BDBM587133
Synonyms:
CatS_301
Type:
Small Organic Molecule
Emp. Form.:
C43H46ClN7O3S
Mol. Mass.:
776.388
SMILES:
CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCN(CC1)c1ccccn1)-c1ccc(Cl)c(c1)C#Cc1ccc(CN[C@@H]2Cc3ccccc3[C@@H]2O)cc1
Structure:
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