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Inhibitor Report for: CHEMBL2171392

Name Class
CHEMBL2171392TypeCarboxamide
Pyrazole
Other_NameSCHEMBL2318532
S35
BDBM50396562
(3s)-3-({[1-(2-Fluorophenyl)-5-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-1h-Pyrazol-3-Yl]carbonyl}amino)-3-(2-Methylphenyl)propanoic Acid
Chemical_Nomenclature(3S)-3-[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]pyrazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
FormulaC26H30FN3O5
MW483.53
PaperRuf_2012_J.Med.Chem_55_7636
Structure4AZ3
CommentCathepsin A inhibitor with PDB structure (4AZ3 crystal structure of cathepsin a, complexed with 15a). Investigations indicated a pathophysiological role of CatA in cardiac hypertrophy and progression of a candidate into phase I clinical trials
Gene_locushuman-CTSA
CID60182323
FamilyCarboxypeptidase_S10
InChIKeyPUJVTKSRQZHCAT-UGKGYDQZSA-N
CanonicalSMILESCC1=CC=CC=C1C(CC(=O)O)NC(=O)C2=NN(C(=C2)OCC(C(C)(C)C)O)C3=CC=CC=C3F
InChIInChI=1S/C26H30FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-,22-/m0/s1

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Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
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