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Target
Procathepsin L
Ligand
BDBM50237030
Substrate
n/a
Meas. Tech.
ChEMBL_1661378 (CHEMBL4010990)
Ki
3500±n/a nM
Citation
 Kuhn, B; Tichư, M; Wang, L; Robinson, S; Martin, RE; Kuglstatter, A; Benz, J; Giroud, M; Schirmeister, T; Abel, R; Diederich, F; Hert, J Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors. J Med Chem 60:2485-2497 (2017) [PubMed]  Article 
Target
Name:
Procathepsin L
Synonyms:
CATL1_HUMAN | CTSL | CTSL CTSL1 | CTSL1 | Cathepsin L | Cathepsin L1 | Cathepsin L1 heavy chain | Cathepsin L1 light chain | MEP | Major excreted protein | cathepsin L preproprotein
Type:
Enzyme
Mol. Mass.:
37557.19
Organism:
Homo sapiens (Human)
Description:
Purchased from Calbiochem (San Diego, CA).
Residue:
333
Sequence:
MNPTLILAAFCLGIASATLTFDHSLEAQWTKWKAMHNRLYGMNEEGWRRAVWEKNMKMIELHNQEYREGKHSFTMAMNAFGDMTSEEFRQVMNGFQNRKPRKGKVFQEPLFYEAPRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
  
Inhibitor
Name:
BDBM50237030
Synonyms:
CHEMBL4104808
Type:
Small organic molecule
Emp. Form.:
C20H18F4N4O2
Mol. Mass.:
422.3761
SMILES:
Fc1cnc(nc1N(Cc1ccc2OCOc2c1)[C@H]1CC[C@H](CC1)C(F)(F)F)C#N |r,wU:18.20,21.27,(77.53,-14.62,;78.87,-13.85,;78.88,-12.31,;80.22,-11.55,;81.54,-12.34,;81.54,-13.88,;80.19,-14.63,;80.18,-16.17,;78.85,-16.93,;78.84,-18.47,;80.16,-19.25,;80.16,-20.79,;78.81,-21.55,;78.48,-23.06,;76.95,-23.21,;76.33,-21.8,;77.48,-20.78,;77.49,-19.24,;81.51,-16.96,;82.85,-16.19,;84.18,-16.98,;84.17,-18.52,;82.83,-19.27,;81.5,-18.5,;85.49,-19.3,;85.48,-20.84,;86.83,-18.54,;86.82,-20.07,;82.88,-11.57,;84.23,-10.82,)|
Structure:
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