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PDB code 3OPM

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))
BDBM123780
PNG
(2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- ph...)
Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O
Show InChI InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)
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n/an/a 47n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase-4 expressed in Caco-2 cells using Gly-Pro-pNA.Tos as substrate after 60 mins by microplate reader analysis


Bioorg Med Chem 19: 4482-98 (2011)

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

  (618/730 = 85%)
(Rattus norvegicus (rat))
BDBM123780
PNG
(2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- ph...)
Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O
Show InChI InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)
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n/an/a 150n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in rat plasma incubated for 60 mins using H-lys-Ala-pNA.2HCl substrate


Bioorg Med Chem 19: 4953-70 (2011)

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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM123780
PNG
(2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- ph...)
Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O
Show InChI InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)
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n/an/a 240n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)

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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM123780
PNG
(2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- ph...)
Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O
Show InChI InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)
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n/an/a 240n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 isolated from from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate


Bioorg Med Chem 19: 4953-70 (2011)

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

  (618/730 = 85%)
(Rattus norvegicus (rat))
BDBM123780
PNG
(2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- ph...)
Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O
Show InChI InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)
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n/an/a 6.10E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in rat spleen incubated for 60 mins using H-lys-Ala-pNA.2HCl substrate


Bioorg Med Chem 19: 4953-70 (2011)

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