Reaction Details Report a problem with these data
Target
Dipeptidyl peptidase 4
Ligand
BDBM50356586
Substrate
n/a
Meas. Tech.
ChEMBL_776111 (CHEMBL1912807)
Ki
0.67±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 4
Synonyms:
ADABP | ADCP2 | Adenosine deaminase complexing protein 2 | CD26 | CD_antigen=CD26 | DPP IV | DPP4 | DPP4_HUMAN | DPPIV | Dipeptidyl peptidase 4 (DDP-IV) | Dipeptidyl peptidase 4 (DPP IV) | Dipeptidyl peptidase 4 (DPP-4) | Dipeptidyl peptidase 4 (DPP4) | Dipeptidyl peptidase 4 (DPPIV) | Dipeptidyl peptidase 4 membrane form | Dipeptidyl peptidase 4 soluble form | Dipeptidyl peptidase IV | Dipeptidyl peptidase IV (DDP-4) | Dipeptidyl peptidase IV (DDP-IV) | Dipeptidyl peptidase IV (DPP IV) | Dipeptidyl peptidase IV membrane form | Dipeptidyl peptidase IV soluble form | Dipeptidyl peptidase-IV (DPP-4) | Dipeptidyl peptidase-IV (DPP-IV) | T-cell activation antigen CD26 | TP103
Type:
Enzyme
Mol. Mass.:
88271.01
Organism:
Homo sapiens (Human)
Description:
P27487
Residue:
766
Sequence:
MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
  
Inhibitor
Name:
BDBM50356586
Synonyms:
CHEMBL1910122
Type:
Small organic molecule
Emp. Form.:
C22H25Cl2N5O2
Mol. Mass.:
462.372
SMILES:
CN1CCN(CC1)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O |(-10,-42.49,;-8.46,-42.49,;-7.69,-41.16,;-6.16,-41.16,;-5.39,-42.49,;-6.15,-43.83,;-7.69,-43.83,;-3.85,-42.49,;-3.08,-43.82,;-3.08,-41.16,;-1.55,-41.15,;-.64,-42.4,;.82,-41.93,;.82,-40.39,;2.15,-39.61,;3.49,-40.38,;4.82,-39.6,;3.49,-41.93,;4.83,-42.69,;6.16,-41.92,;2.15,-42.7,;2.16,-44.23,;.82,-45,;.82,-46.54,;2.15,-47.31,;2.16,-48.85,;3.49,-46.53,;3.49,-45,;4.82,-44.22,;-.64,-39.91,;-1.11,-38.44,)|
Structure:
Search PDB for entries with ligand similarity: