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PDB code 1N1M

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 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))
BDBM50178428
PNG
((S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-on...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCCC1
Show InChI InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1
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Article
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2.00E+3n/an/an/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to DPP4


J Med Chem 51: 3661-80 (2008)

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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM50118952
PNG
(2-Amino-3-methyl-1-pyrrolidin-1-yl-butan-1-one | C...)
Show SMILES CC(C)C(N)C(=O)N1CCCC1
Show InChI InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3
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US Patent
n/an/a 548n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The proteolytic enzyme, Dipeptidyle Peptidase IV (DppIV) was monitored in vitro by the substrate Gly-Pro 4-methoxy-β-naphthylamide while in the ...


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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM50178428
PNG
((S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-on...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCCC1
Show InChI InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Santhera Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 16: 1405-9 (2006)

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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM50118952
PNG
(2-Amino-3-methyl-1-pyrrolidin-1-yl-butan-1-one | C...)
Show SMILES CC(C)C(N)C(=O)N1CCCC1
Show InChI InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory activity against Dipeptidylpeptidase IV (DPP IV)


J Med Chem 46: 5005-14 (2003)

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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM50178428
PNG
((S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-on...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCCC1
Show InChI InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1
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PubMed
n/an/a 5.40E+3n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin)


Bioorg Med Chem Lett 18: 4154-8 (2008)

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