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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 1466   
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))
BDBM11558
PNG
((3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1...)
Show SMILES N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc1ccccc1F
Show InChI InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1
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n/an/a 23n/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.103
BindingDB Entry DOI: 10.7270/Q2639MZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM11559
PNG
(N-({(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoy...)
Show SMILES N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F
Show InChI InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1
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n/an/a 90n/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.103
BindingDB Entry DOI: 10.7270/Q2639MZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM11464
PNG
((2S,3S)-2-amino-3-methyl-1-(1,3-thiazolidin-3-yl)p...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N1CCSC1
Show InChI InChI=1S/C9H18N2OS/c1-3-7(2)8(10)9(12)11-4-5-13-6-11/h7-8H,3-6,10H2,1-2H3/t7-,8-/m0/s1
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n/an/a 140n/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.103
BindingDB Entry DOI: 10.7270/Q2639MZX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IV


(Sus scrofa (pig))
BDBM11559
PNG
(N-({(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoy...)
Show SMILES N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F
Show InChI InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1
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n/an/a 410n/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.103
BindingDB Entry DOI: 10.7270/Q2639MZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM11557
PNG
((2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-({5-chlor...)
Show SMILES N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)Cc1ccccc1
Show InChI InChI=1S/C27H33ClN4O4/c28-20-8-11-24(36-17-25(33)31-22-9-10-22)19(14-20)16-30-27(35)23-7-4-12-32(23)26(34)15-21(29)13-18-5-2-1-3-6-18/h1-3,5-6,8,11,14,21-23H,4,7,9-10,12-13,15-17,29H2,(H,30,35)(H,31,33)/t21-,23+/m1/s1
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n/an/a 1.90E+3n/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.103
BindingDB Entry DOI: 10.7270/Q2639MZX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IV


(Sus scrofa (pig))
BDBM11555
PNG
((1-phenylcyclopentyl)methanamine | 1-METHYLAMINE-1...)
Show SMILES NCC1(CCCC1)c1ccccc1
Show InChI InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
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n/an/a 3.00E+4n/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.103
BindingDB Entry DOI: 10.7270/Q2639MZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM11555
PNG
((1-phenylcyclopentyl)methanamine | 1-METHYLAMINE-1...)
Show SMILES NCC1(CCCC1)c1ccccc1
Show InChI InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
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n/an/a 3.30E+4n/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.103
BindingDB Entry DOI: 10.7270/Q2639MZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM11556
PNG
(2-(2-chlorophenyl)-2-(morpholin-4-yl)ethan-1-amine...)
Show SMILES NCC(N1CCOCC1)c1ccccc1Cl
Show InChI InChI=1S/C12H17ClN2O/c13-11-4-2-1-3-10(11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-9,14H2
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n/an/a 3.30E+4n/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.103
BindingDB Entry DOI: 10.7270/Q2639MZX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IV


(Sus scrofa (pig))
BDBM11556
PNG
(2-(2-chlorophenyl)-2-(morpholin-4-yl)ethan-1-amine...)
Show SMILES NCC(N1CCOCC1)c1ccccc1Cl
Show InChI InChI=1S/C12H17ClN2O/c13-11-4-2-1-3-10(11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-9,14H2
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n/an/a 4.60E+4n/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.103
BindingDB Entry DOI: 10.7270/Q2639MZX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IV


(Sus scrofa (pig))
BDBM11558
PNG
((3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1...)
Show SMILES N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc1ccccc1F
Show InChI InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1
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n/an/an/an/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.103
BindingDB Entry DOI: 10.7270/Q2639MZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)