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Compile Data Set for Download or QSAR

Found 4 hits of kd for monomerid = 11162   
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


(Homo sapiens (Human))
BDBM11162
PNG
((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
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n/an/an/a 5.30n/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DPP4 (39 to 766 residues) by surface plasmon resonance analysis


J Med Chem 59: 7466-77 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00475
BindingDB Entry DOI: 10.7270/Q2WW7N6V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11162
PNG
((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
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n/an/an/a 12.7n/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to DPP4 (unknown origin) assessed as dissociation constant by SPR assay


J Med Chem 59: 6772-90 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00505
BindingDB Entry DOI: 10.7270/Q2DV1MWF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11162
PNG
((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
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n/an/an/a 12.7n/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to DPP4 (unknown origin) expressed in baculovirus expressing system


J Med Chem 62: 2348-2361 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01491
BindingDB Entry DOI: 10.7270/Q2F19387
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11162
PNG
((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
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n/an/an/a 14n/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant DPP4 (39 to 766 residues) at 5 uM by isothermal titration calorimetry


J Med Chem 59: 7466-77 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00475
BindingDB Entry DOI: 10.7270/Q2WW7N6V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)