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PDB code 2BUB

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
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))
BDBM11559
PNG
(N-({(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoy...)
Show SMILES N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F
Show InChI InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1
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Article
PubMed
n/an/a 90n/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM11559
PNG
(N-({(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoy...)
Show SMILES N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F
Show InChI InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Santhera Pharmaceuticals (Switzerland) Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 by continuous fluorimetric assay


Bioorg Med Chem Lett 19: 4201-3 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase IV

  (642/728 = 88%)
(Sus scrofa (pig))
BDBM11559
PNG
(N-({(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoy...)
Show SMILES N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F
Show InChI InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1
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PDB
Article
PubMed
n/an/a 410n/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)

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