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Target
Cathepsin S
Ligand
BDBM50349203
Substrate
n/a
Meas. Tech.
ChEMBL_759683 (CHEMBL1811516)
IC50
0.5±n/a nM
Citation
 Kerns, JK; Nie, H; Bondinell, W; Widdowson, KL; Yamashita, DS; Rahman, A; Podolin, PL; Carpenter, DC; Jin, Q; Riflade, B; Dong, X; Nevins, N; Keller, PM; Mitchell, L; Tomaszek, T Azepanone-based inhibitors of human cathepsin S: optimization of selectivity via the P2 substituent. Bioorg Med Chem Lett 21:4409-15 (2011) [PubMed]  Article 
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:
BDBM50349203
Synonyms:
CHEMBL1807698
Type:
Small organic molecule
Emp. Form.:
C27H36N4O6S
Mol. Mass.:
544.663
SMILES:
CC1CCC(C[C@H](NC(=O)c2ccco2)C(=O)N[C@H]2CC[C@@H](C)N(CC2=O)S(=O)(=O)c2ccccn2)CC1 |r,wU:6.6,wD:21.22,18.18,(28.97,-10.04,;27.63,-10.81,;27.63,-12.35,;26.31,-13.13,;24.98,-12.36,;23.65,-13.13,;23.65,-14.69,;22.31,-15.43,;20.99,-14.64,;21.01,-13.11,;19.65,-15.4,;18.26,-14.75,;17.2,-15.88,;17.95,-17.22,;19.46,-16.92,;24.98,-15.47,;24.96,-17.01,;26.33,-14.72,;27.64,-15.51,;27.51,-17.06,;28.62,-18.12,;30.15,-17.9,;31,-19.19,;30.94,-16.59,;30.39,-15.15,;28.92,-14.67,;28.91,-13.13,;32.47,-16.72,;33.12,-18.11,;31.95,-18.17,;33.36,-15.46,;32.7,-14.06,;33.57,-12.8,;35.12,-12.92,;35.77,-14.33,;34.89,-15.59,;24.96,-10.82,;26.3,-10.04,)|
Structure:
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