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PDB code 3KWF

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM50309470
PNG
((4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,...)
Show SMILES COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)N1C[C@@H](CF)CC1=O |r|
Show InChI InChI=1/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/s2
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n/an/a 6.80n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output