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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Dipeptidyl peptidase 4' and Ligand = 'BDBM15510'   
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))
BDBM15510
PNG
((4R,5R)-5-amino-1-(2-(benzo[d][1,3]dioxol-5-yl)eth...)
Show SMILES N[C@H]1CN(CCc2ccc3OCOc3c2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1
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PubMed
3.20 -48.0n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


J Med Chem 50: 1983-7 (2007)


Article DOI: 10.1021/jm061436d
BindingDB Entry DOI: 10.7270/Q2VQ30XV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM15510
PNG
((4R,5R)-5-amino-1-(2-(benzo[d][1,3]dioxol-5-yl)eth...)
Show SMILES N[C@H]1CN(CCc2ccc3OCOc3c2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1
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Article
3.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of dipeptidyl peptidase 4 (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-012-0455-6
BindingDB Entry DOI: 10.7270/Q2HH6NZ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM15510
PNG
((4R,5R)-5-amino-1-(2-(benzo[d][1,3]dioxol-5-yl)eth...)
Show SMILES N[C@H]1CN(CCc2ccc3OCOc3c2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1
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Article
PubMed
7.10 -46.0n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


J Med Chem 50: 1983-7 (2007)


Article DOI: 10.1021/jm061436d
BindingDB Entry DOI: 10.7270/Q2VQ30XV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)