Reaction Details Report a problem with these data
Target
Dipeptidyl peptidase 4
Ligand
BDBM50356585
Substrate
n/a
Meas. Tech.
ChEMBL_776111 (CHEMBL1912807)
Ki
0.3±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:
BDBM50356585
Synonyms:
CHEMBL1910123
Type:
Small organic molecule
Emp. Form.:
C21H22Cl2N4O2
Mol. Mass.:
433.331
SMILES:
Cc1nc2C(=O)N(CC(=O)N3CCCC3)Cc2c(c1CN)-c1ccc(Cl)cc1Cl |(22.17,-39.13,;20.84,-39.9,;19.5,-39.14,;18.17,-39.91,;16.71,-39.44,;16.24,-37.97,;15.8,-40.68,;14.27,-40.68,;13.5,-42.02,;14.28,-43.35,;11.96,-42.02,;11.05,-40.78,;9.59,-41.26,;9.59,-42.8,;11.06,-43.27,;16.71,-41.93,;18.17,-41.45,;19.51,-42.22,;20.84,-41.45,;22.18,-42.22,;23.51,-41.45,;19.51,-43.76,;18.17,-44.53,;18.17,-46.07,;19.51,-46.84,;19.51,-48.38,;20.84,-46.06,;20.84,-44.52,;22.17,-43.75,)|
Structure:
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