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PDB code 4AN0

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 7 hits 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
Prolyl endopeptidase

  (710/710 = 100%)
(Sus scrofa)
BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate


J Med Chem 47: 5605-7 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prolyl endopeptidase

  (710/710 = 100%)
(Sus scrofa)
BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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0.0230n/an/an/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of pig POP


J Med Chem 53: 3423-38 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endopeptidase prolyl oligopeptidase (PREP)


(Homo sapiens (Human))
BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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0.0230n/an/an/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of prolyl oligopeptidase (unknown origin)


Eur J Med Chem 79: 436-45 (2014)

More data for this
Ligand-Target Pair
Prolyl endopeptidase

  (710/710 = 100%)
(Sus scrofa)
BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of porcine prolyl oligopeptidase using Z-Gly-Pro-AMC as substrate after 60 mins by double-reciprocal plot analysis


Eur J Med Chem 79: 436-45 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prolyl endopeptidase

  (710/710 = 100%)
(Sus scrofa)
BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory activity against prolyl oligopeptidase of porcine brain homogenate


J Med Chem 47: 5605-7 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prolyl endopeptidase

  (710/710 = 100%)
(Sus scrofa)
BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 deg...


J Med Chem 48: 4772-82 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prolyl endopeptidase

  (710/710 = 100%)
(Sus scrofa)
BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of pig PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide substrate


J Med Chem 55: 9856-67 (2012)

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