Reaction Details Report a problem with these data
Target
Dipeptidyl peptidase 8
Ligand
BDBM50356599
Substrate
n/a
Meas. Tech.
ChEMBL_776112 (CHEMBL1912808)
Ki
1039±n/a nM
Citation
 Wang, W; Devasthale, P; Wang, A; Harrity, T; Egan, D; Morgan, N; Cap, M; Fura, A; Klei, HE; Kish, K; Weigelt, C; Sun, L; Levesque, P; Li, YX; Zahler, R; Kirby, MS; Hamann, LG 7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site. Bioorg Med Chem Lett 21:6646-51 (2011) [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:
BDBM50356599
Synonyms:
CHEMBL1909993
Type:
Small organic molecule
Emp. Form.:
C22H19Cl2N3O
Mol. Mass.:
412.312
SMILES:
Cc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O |(12.04,-37.97,;11.27,-36.64,;9.74,-36.64,;8.96,-35.3,;9.73,-33.97,;11.27,-33.97,;12.04,-35.31,;13.57,-35.3,;14.48,-36.55,;15.94,-36.08,;15.94,-34.54,;17.27,-33.76,;18.61,-34.53,;19.94,-33.75,;18.61,-36.08,;19.95,-36.84,;21.28,-36.07,;17.27,-36.85,;17.28,-38.38,;15.94,-39.15,;15.94,-40.69,;17.27,-41.46,;17.28,-43,;18.61,-40.69,;18.61,-39.15,;19.94,-38.38,;14.48,-34.06,;14.01,-32.6,)|
Structure:
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