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Target
Procathepsin L
Ligand
BDBM50237033
Substrate
n/a
Meas. Tech.
ChEMBL_1661378 (CHEMBL4010990)
Ki
3020±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:
BDBM50237033
Synonyms:
CHEMBL4083435
Type:
Small organic molecule
Emp. Form.:
C22H25FN4O2
Mol. Mass.:
396.4579
SMILES:
CC(C)[C@H]1CC[C@H](CC1)N(Cc1ccc2OCOc2c1)c1nc(ncc1F)C#N |r,wU:3.2,6.9,(23.11,-19.11,;21.81,-19.92,;21.86,-21.46,;20.45,-19.2,;19.14,-20.01,;17.77,-19.29,;17.73,-17.75,;19.03,-16.93,;20.39,-17.66,;16.36,-17.02,;15.05,-17.84,;15.11,-19.38,;16.46,-20.1,;16.52,-21.64,;15.21,-22.46,;14.95,-23.98,;13.42,-24.19,;12.75,-22.81,;13.85,-21.74,;13.8,-20.2,;16.31,-15.48,;17.61,-14.67,;17.56,-13.13,;16.2,-12.4,;14.89,-13.22,;14.95,-14.76,;13.64,-15.57,;18.88,-12.31,;20.17,-11.5,)|
Structure:
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