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PDB code 3VJM

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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)

  (734/734 = 100%)
(Homo sapiens (human))
BDBM50388112
PNG
(CHEMBL2058971)
Show SMILES FC(F)(F)c1cc(N2CCN(CC2)[C@@H]2CN[C@@H](C2)C(=O)N2CCSC2)c2ccccc2n1
Show InChI InChI=1S/C22H26F3N5OS/c23-22(24,25)20-12-19(16-3-1-2-4-17(16)27-20)29-7-5-28(6-8-29)15-11-18(26-13-15)21(31)30-9-10-32-14-30/h1-4,12,15,18,26H,5-11,13-14H2/t15-,18-/m0/s1
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PubMed
n/an/a 0.370n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry


Bioorg Med Chem 20: 5033-41 (2012)

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

  (734/734 = 100%)
(Homo sapiens (human))
BDBM50388112
PNG
(CHEMBL2058971)
Show SMILES FC(F)(F)c1cc(N2CCN(CC2)[C@@H]2CN[C@@H](C2)C(=O)N2CCSC2)c2ccccc2n1
Show InChI InChI=1S/C22H26F3N5OS/c23-22(24,25)20-12-19(16-3-1-2-4-17(16)27-20)29-7-5-28(6-8-29)15-11-18(26-13-15)21(31)30-9-10-32-14-30/h1-4,12,15,18,26H,5-11,13-14H2/t15-,18-/m0/s1
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PubMed
n/an/a 0.370n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay


Bioorg Med Chem 20: 5705-19 (2012)

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

  (622/736 = 85%)
(Rattus norvegicus (rat))
BDBM50388112
PNG
(CHEMBL2058971)
Show SMILES FC(F)(F)c1cc(N2CCN(CC2)[C@@H]2CN[C@@H](C2)C(=O)N2CCSC2)c2ccccc2n1
Show InChI InChI=1S/C22H26F3N5OS/c23-22(24,25)20-12-19(16-3-1-2-4-17(16)27-20)29-7-5-28(6-8-29)15-11-18(26-13-15)21(31)30-9-10-32-14-30/h1-4,12,15,18,26H,5-11,13-14H2/t15-,18-/m0/s1
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
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PC cid
PC sid
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UniChem

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PDB
Article
PubMed
n/an/a 0.590n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorometry


Bioorg Med Chem 20: 5033-41 (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