Reaction Details Report a problem with these data
Target
Dipeptidyl peptidase 4
Ligand
BDBM50338475
Substrate
n/a
Meas. Tech.
ChEMBL_728292 (CHEMBL1687449)
IC50
140±n/a nM
Citation
 Chen, P; Caldwell, CG; Ashton, W; Wu, JK; He, H; Lyons, KA; Thornberry, NA; Weber, AE Synthesis and evaluation of [(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexanes and 4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidines as DPP-4 inhibitors. Bioorg Med Chem Lett 21:1880-6 (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:
BDBM50338475
Synonyms:
CHEMBL1683109 | trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
Type:
Small organic molecule
Emp. Form.:
C20H26F2N4O
Mol. Mass.:
376.4434
SMILES:
CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)c1ccn(C)n1 |r,wU:8.9,2.1,wD:5.5,(50.48,-32.21,;50.48,-30.67,;49.15,-29.9,;47.81,-30.67,;46.49,-29.9,;46.49,-28.36,;47.82,-27.58,;49.15,-28.36,;45.16,-27.59,;45.15,-26.05,;43.82,-28.37,;42.49,-27.6,;42.48,-26.05,;41.15,-25.28,;41.14,-23.74,;39.82,-26.06,;39.82,-27.6,;41.15,-28.37,;41.15,-29.91,;51.82,-29.91,;51.82,-28.37,;53.15,-30.68,;53.31,-32.21,;54.82,-32.53,;55.59,-31.2,;57.12,-31.04,;54.56,-30.05,)|
Structure:
Search PDB for entries with ligand similarity: