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PDB code 3G0B

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 8 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
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O |r|
Show InChI InChI=1/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/s2
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n/an/a 1n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence a...


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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O |r|
Show InChI InChI=1/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/s2
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n/an/a 3.40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of DPP4 after 20 mins by fluorescence assay


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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O |r|
Show InChI InChI=1/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/s2
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n/an/a 3.40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 after 10 mins


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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O |r|
Show InChI InChI=1/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/s2
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n/an/a 4n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O |r|
Show InChI InChI=1/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/s2
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n/an/a 7n/an/an/an/an/an/a



XuanZhu Pharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay


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

  (726/728 > 99%)
(Homo sapiens (Human))
BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O |r|
Show InChI InChI=1/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/s2
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n/an/a 7n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The DPP-4 Drug Discovery Kit (Enzo Life Sciences International, Inc.) was used for the assay of inhibition of DPP-4 activity. The assay is based on t...


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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O |r|
Show InChI InChI=1/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/s2
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n/an/a 7n/an/an/an/an/an/a



Takeda San Diego, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O |r|
Show InChI InChI=1/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/s2
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n/an/a<10n/an/an/an/a7.422



Takeda Pharmaceutical Company Ltd.



Assay Description
Compounds were tested for their ability to inhibit DPP enzymes mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic assay....


Citation and Details
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