Reaction Details Report a problem with these data
Target
Cathepsin S
Ligand
BDBM50546796
Substrate
n/a
Meas. Tech.
ChEMBL_2016734 (CHEMBL4670312)
Ki
0.250000±n/a nM
Citation
 Schade, M; Merla, B; Lesch, B; Wagener, M; Timmermanns, S; Pletinckx, K; Hertrampf, T Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors. J Med Chem 63:11801-11808 (2020) [PubMed] 
Target
Name:
Cathepsin S
Synonyms:
CATS_HUMAN | CTSS | Cathepsin S (Cat S) | cathepsin S preproprotein
Type:
Protein
Mol. Mass.:
37507.38
Organism:
Homo sapiens (Human)
Description:
P25774
Residue:
331
Sequence:
MKRLVCVLLVCSSAVAQLHKDPTLDHHWHLWKKTYGKQYKEKNEEAVRRLIWEKNLKFVMLHNLEHSMGMHSYDLGMNHLGDMTSEEVMSLMSSLRVPSQWQRNITYKSNPNRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEI
  
Inhibitor
Name:
BDBM50546796
Synonyms:
CHEMBL4761229
Type:
Small organic molecule
Emp. Form.:
C21H25N7O3S
Mol. Mass.:
455.533
SMILES:
O=C(NC1(CC1)C#N)[C@H](CS(=O)(=O)N1CCN(CC1)c1ccccn1)Nc1cccnc1 |r|
Structure:
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