Target
Dipeptidyl peptidase 4
Ligand
BDBM50356601
Substrate
n/a
Meas. Tech.
ChEMBL_776111 (CHEMBL1912807)
Ki
16±n/a nM
Citation
 Wang, WDevasthale, PWang, AHarrity, TEgan, DMorgan, NCap, MFura, AKlei, HEKish, KWeigelt, CSun, LLevesque, PLi, YXZahler, RKirby, MSHamann, 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:
BDBM50356601
Synonyms:
CHEMBL1909990
Type:
Small organic molecule
Emp. Form.:
C22H19Cl2N3O2
Mol. Mass.:
428.311
SMILES:
COc1cccc(c1)N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O |(49.38,.26,;50.92,.26,;51.69,1.6,;50.91,2.94,;51.69,4.27,;53.23,4.27,;53.99,2.93,;53.23,1.6,;55.53,2.93,;56.43,1.68,;57.89,2.16,;57.9,3.7,;59.22,4.47,;60.56,3.71,;61.89,4.48,;60.56,2.16,;61.9,1.39,;63.23,2.16,;59.23,1.39,;59.23,-.15,;57.89,-.92,;57.89,-2.46,;59.23,-3.23,;59.23,-4.77,;60.57,-2.45,;60.56,-.91,;61.89,-.14,;56.43,4.17,;55.96,5.64,)|
Structure:
Search PDB for entries with ligand similarity: