Reaction Details Report a problem with these data
Target
Dipeptidyl peptidase 8
Ligand
BDBM50447696
Substrate
n/a
Meas. Tech.
ChEMBL_1289678 (CHEMBL3118376)
IC50
7400±n/a nM
Citation
 Namoto, K; Sirockin, F; Ostermann, N; Gessier, F; Flohr, S; Sedrani, R; Gerhartz, B; Trappe, J; Hassiepen, U; Duttaroy, A; Ferreira, S; Sutton, JM; Clark, DE; Fenton, G; Beswick, M; Baeschlin, DK Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett 24:731-6 (2014) [PubMed]  Article 
Target
Name:
Dipeptidyl peptidase 8
Synonyms:
DPP8 | DPP8_HUMAN | DPRP-1 | DPRP1 | Dipeptidyl peptidase 8 (DPP-8) | Dipeptidyl peptidase 8 (DPP8) | Dipeptidyl peptidase 8/9 | Dipeptidyl peptidase IV-related protein 1 | Dipeptidyl peptidase VIII | Dipeptidyl peptidase VIII (DDP-VIII) | Prolyl dipeptidase DPP8
Type:
Enzyme
Mol. Mass.:
103342.62
Organism:
Homo sapiens (Human)
Description:
Q6V1X1
Residue:
898
Sequence:
MWKRSEQMKIKSGKCNMAAAMETEQLGVEIFETADCEENIESQDRPKLEPFYVERYSWSQLKKLLADTRKYHGYMMAKAPHDFMFVKRNDPDGPHSDRIYYLAMSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLFQATLDYGMYSREEELLRERKRIGTVGIASYDYHQGSGTFLFQAGSGIYHVKDGGPQGFTQQPLRPNLVETSCPNIRMDPKLCPADPDWIAFIHSNDIWISNIVTREERRLTYVHNELANMEEDARSAGVATFVLQEEFDRYSGYWWCPKAETTPSGGKILRILYEENDESEVEIIHVTSPMLETRRADSFRYPKTGTANPKVTFKMSEIMIDAEGRIIDVIDKELIQPFEILFEGVEYIARAGWTPEGKYAWSILLDRSQTRLQIVLISPELFIPVEDDVMERQRLIESVPDSVTPLIIYEETTDIWINIHDIFHVFPQSHEEEIEFIFASECKTGFRHLYKITSILKESKYKRSSGGLPAPSDFKCPIKEEIAITSGEWEVLGRHGSNIQVDEVRRLVYFEGTKDSPLEHHLYVVSYVNPGEVTRLTDRGYSHSCCISQHCDFFISKYSNQKNPHCVSLYKLSSPEDDPTCKTKEFWATILDSAGPLPDYTPPEIFSFESTTGFTLYGMLYKPHDLQPGKKYPTVLFIYGGPQVQLVNNRFKGVKYFRLNTLASLGYVVVVIDNRGSCHRGLKFEGAFKYKMGQIEIDDQVEGLQYLASRYDFIDLDRVGIHGWSYGGYLSLMALMQRSDIFRVAIAGAPVTLWIFYDTGYTERYMGHPDQNEQGYYLGSVAMQAEKFPSEPNRLLLLHGFLDENVHFAHTSILLSFLVRAGKPYDLQIYPQERHSIRVPESGEHYELHLLHYLQENLGSRIAALKVI
  
Inhibitor
Name:
BDBM50447696
Synonyms:
CHEMBL3112968
Type:
Small organic molecule
Emp. Form.:
C24H26ClF3N4O
Mol. Mass.:
478.938
SMILES:
NC[C@@]1(CC[C@@H](CC1)N1CCc2c(nc(nc2C1=O)C(F)(F)F)C1CC1)c1cccc(Cl)c1 |r,wU:2.29,wD:5.8,(2.86,-13.16,;1.54,-13.95,;1.58,-15.51,;2.88,-14.7,;4.24,-15.45,;4.28,-16.99,;2.96,-17.79,;1.61,-17.05,;5.63,-17.73,;5.65,-19.27,;7,-20.01,;8.32,-19.21,;9.66,-19.95,;10.98,-19.15,;10.94,-17.61,;9.59,-16.87,;8.29,-17.67,;6.93,-16.92,;6.9,-15.38,;12.25,-16.8,;13.6,-17.54,;12.21,-15.26,;13.58,-16.02,;9.69,-21.49,;8.96,-22.83,;10.5,-22.8,;.22,-14.78,;-1.11,-15.59,;-2.46,-14.85,;-2.49,-13.31,;-1.17,-12.51,;-1.21,-10.97,;.18,-13.24,)|
Structure:
Search PDB for entries with ligand similarity: