Reaction Details Report a problem with these data
Target
Cathepsin S
Ligand
BDBM50322923
Substrate
n/a
Meas. Tech.
ChEMBL_643447 (CHEMBL1212311)
EC50
138±n/a nM
Citation
 Cai, J; Fradera, X; van Zeeland, M; Dempster, M; Cameron, KS; Bennett, DJ; Robinson, J; Popplestone, L; Baugh, M; Westwood, P; Bruin, J; Hamilton, W; Kinghorn, E; Long, C; Uitdehaag, JC 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important. Bioorg Med Chem Lett 20:4507-10 (2010) [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:
BDBM50322923
Synonyms:
6-(4-(3-(4-methylpiperazin-1-yl)propoxy)-3-(trifluoromethyl)phenyl)picolinonitrile | 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile | CHEMBL1209147
Type:
Small organic molecule
Emp. Form.:
C21H23F3N4O
Mol. Mass.:
404.4287
SMILES:
CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cccc(n2)C#N)CC1
Structure:
Search PDB for entries with ligand similarity: