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Compile Data Set for Download or QSAR

Found 35 hits Enz. Inhib. hit(s) with all data for entry = 6339   
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))
BDBM50324514
PNG
((+)-Ethyl 6-(aminomethyl)-5-(2,4-dichlorophenyl)-7...)
Show SMILES CCOC(=O)c1cn2c(c(CN)c(C)nc2n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C17H16Cl2N4O2/c1-3-25-16(24)14-8-23-15(11-5-4-10(18)6-13(11)19)12(7-20)9(2)21-17(23)22-14/h4-6,8H,3,7,20H2,1-2H3
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n/an/a 0.700n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM50228397
PNG
(8-((S)-3-amino-piperidin-1-yl)-3-methyl-7-(3-methy...)
Show SMILES CC(C)=CCn1c(nc2n(C)c(=O)n(CC(=O)c3ccccc3)c(=O)c12)N1CCC[C@H](N)C1
Show InChI InChI=1S/C24H30N6O3/c1-16(2)11-13-29-20-21(26-23(29)28-12-7-10-18(25)14-28)27(3)24(33)30(22(20)32)15-19(31)17-8-5-4-6-9-17/h4-6,8-9,11,18H,7,10,12-15,25H2,1-3H3/t18-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123776
PNG
((2S)-1-(2-{[(1r,3s,5R,7S)-3-hydroxyadamantan-1- yl...)
Show SMILES O[C@]12C[C@@H]3C[C@H](C1)C[C@@](C3)(C2)NCC(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16+,17-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123777
PNG
((2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3...)
Show SMILES C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C21H23FN6O/c1-13(19(23)21(29)28-10-9-18(22)12-28)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-24-26-27-25-20/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H,24,25,26,27)/t13-,18-,19-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123775
PNG
(2-(3-aminopiperidin-1-yl)-3-(but-2-yn-1-yl)-7- met...)
Show SMILES CC#CCn1c(nc2c(C)nn(Cc3cc4ccccc4c(C)n3)c(=O)c12)N1CCCC(N)C1
Show InChI InChI=1S/C26H29N7O/c1-4-5-13-32-24-23(29-26(32)31-12-8-10-20(27)15-31)18(3)30-33(25(24)34)16-21-14-19-9-6-7-11-22(19)17(2)28-21/h6-7,9,11,14,20H,8,10,12-13,15-16,27H2,1-3H3
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n/an/a 7n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM50333184
PNG
(5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-m...)
Show SMILES CC(C)Cc1nc(C)c(C(O)=O)c(-c2ccc(C)cc2)c1CN
Show InChI InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)
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n/an/a 18n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
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
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/a 18n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM50212927
PNG
((1S,2R,5S)-5-(3-(trifluoromethyl)-5,6-dihydro-[1,2...)
Show SMILES N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(F)cc1F)N1CCn2c(C1)nnc2C(F)(F)F
Show InChI InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
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
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/a 22n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM50210657
PNG
((R)-3-amino-4-(2,4-dichlorophenyl)-1-(3-(trifluoro...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C16H16Cl2F3N5O/c17-10-2-1-9(12(18)6-10)5-11(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21/h1-2,6,11H,3-5,7-8,22H2/t11-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123778
PNG
((3R)-1-{[1,2,4]triazolo[4,3-a]pyrimidin-7-yl}-4- (...)
Show SMILES N[C@H]1CN(CCC1c1cc(F)c(F)cc1F)c1ccn2cnnc2n1
Show InChI InChI=1S/C16H15F3N6/c17-11-6-13(19)12(18)5-10(11)9-1-3-24(7-14(9)20)15-2-4-25-8-21-23-16(25)22-15/h2,4-6,8-9,14H,1,3,7,20H2/t9?,14-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123779
PNG
((2R)-2-[4-({2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)C[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2C)cc1)C(O)=O
Show InChI InChI=1S/C29H38FN3O5/c1-18(2)28(29(36)37)38-25-10-7-20(8-11-25)17-32-26(34)16-24-5-4-12-33(24)27(35)15-23(31)14-21-13-22(30)9-6-19(21)3/h6-11,13,18,23-24,28H,4-5,12,14-17,31H2,1-3H3,(H,32,34)(H,36,37)/t23-,24+,28-/m1/s1
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n/an/a 33n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123774
PNG
(2-((2-(6,7-Dimethoxy-3,4- dihydroisoquinolin-2(1H)...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CNCC(=O)Nc1cccc(C)c1
Show InChI InChI=1S/C22H27N3O4/c1-15-5-4-6-18(9-15)24-21(26)12-23-13-22(27)25-8-7-16-10-19(28-2)20(29-3)11-17(16)14-25/h4-6,9-11,23H,7-8,12-14H2,1-3H3,(H,24,26)
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n/an/a 78n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123773
PNG
(N-(2,4-Dichlorophenyl)-2-((2-(6,7- dimethoxy-3,4-d...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CNCC(=O)Nc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H23Cl2N3O4/c1-29-18-7-13-5-6-26(12-14(13)8-19(18)30-2)21(28)11-24-10-20(27)25-17-4-3-15(22)9-16(17)23/h3-4,7-9,24H,5-6,10-12H2,1-2H3,(H,25,27)
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n/an/a 92n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123772
PNG
(N-(4-Cyanophenyl)-2-((2-(6,7-dimethoxy- 3,4-dihydr...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CNCC(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C22H24N4O4/c1-29-19-9-16-7-8-26(14-17(16)10-20(19)30-2)22(28)13-24-12-21(27)25-18-5-3-15(11-23)4-6-18/h3-6,9-10,24H,7-8,12-14H2,1-2H3,(H,25,27)
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n/an/a 133n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123768
PNG
(2-((2-(6,7-Dimethoxy-3,4- dihydroisoquinolin-2(1H)...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CNCC(=O)Nc1ccccc1
Show InChI InChI=1S/C21H25N3O4/c1-27-18-10-15-8-9-24(14-16(15)11-19(18)28-2)21(26)13-22-12-20(25)23-17-6-4-3-5-7-17/h3-7,10-11,22H,8-9,12-14H2,1-2H3,(H,23,25)
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n/an/a 148n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123770
PNG
(N-(4-Chlorophenyl)-2-((2-(6,7-dimethoxy- 3,4-dihyd...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CNCC(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C21H24ClN3O4/c1-28-18-9-14-7-8-25(13-15(14)10-19(18)29-2)21(27)12-23-11-20(26)24-17-5-3-16(22)4-6-17/h3-6,9-10,23H,7-8,11-13H2,1-2H3,(H,24,26)
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n/an/a 156n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123767
PNG
(2-((2-(6,7-Dimethoxy-3,4- dihydroisoquinolin-2(1H)...)
Show SMILES COc1cc2CCN(CCNCC(=O)Nc3cccc(C)c3)Cc2cc1OC
Show InChI InChI=1S/C22H29N3O3/c1-16-5-4-6-19(11-16)24-22(26)14-23-8-10-25-9-7-17-12-20(27-2)21(28-3)13-18(17)15-25/h4-6,11-13,23H,7-10,14-15H2,1-3H3,(H,24,26)
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n/an/a 178n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123766
PNG
(N-(2,4-Dichlorophenyl)-2-((2-(6,7- dimethoxy-3,4-d...)
Show SMILES COc1cc2CCN(CCNCC(=O)Nc3ccc(Cl)cc3Cl)Cc2cc1OC
Show InChI InChI=1S/C21H25Cl2N3O3/c1-28-19-9-14-5-7-26(13-15(14)10-20(19)29-2)8-6-24-12-21(27)25-18-4-3-16(22)11-17(18)23/h3-4,9-11,24H,5-8,12-13H2,1-2H3,(H,25,27)
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n/an/a 182n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123769
PNG
(2-((2-(6,7-Dimethoxy-3,4- dihydroisoquinolin-2(1H)...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CNCC(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C21H24FN3O4/c1-28-18-9-14-7-8-25(13-15(14)10-19(18)29-2)21(27)12-23-11-20(26)24-17-5-3-16(22)4-6-17/h3-6,9-10,23H,7-8,11-13H2,1-2H3,(H,24,26)
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n/an/a 226n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123780
PNG
(2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- ph...)
Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O
Show InChI InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)
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n/an/a 240n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123771
PNG
(N-(3-Chloro-4-fluorophenyl)-2-((2-(6,7- dimethoxy-...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CNCC(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C21H23ClFN3O4/c1-29-18-7-13-5-6-26(12-14(13)8-19(18)30-2)21(28)11-24-10-20(27)25-15-3-4-17(23)16(22)9-15/h3-4,7-9,24H,5-6,10-12H2,1-2H3,(H,25,27)
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n/an/a 245n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123763
PNG
(N-(4-Chlorophenyl)-2-((2-(6,7-dimethoxy- 3,4-dihyd...)
Show SMILES COc1cc2CCN(CCNCC(=O)Nc3ccc(Cl)cc3)Cc2cc1OC
Show InChI InChI=1S/C21H26ClN3O3/c1-27-19-11-15-7-9-25(14-16(15)12-20(19)28-2)10-8-23-13-21(26)24-18-5-3-17(22)4-6-18/h3-6,11-12,23H,7-10,13-14H2,1-2H3,(H,24,26)
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n/an/a 267n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123761
PNG
(2-((2-(6,7-Dimethoxy-3,4- dihydroisoquinolin-2(1H)...)
Show SMILES COc1cc2CCN(CCNCC(=O)Nc3ccccc3)Cc2cc1OC
Show InChI InChI=1S/C21H27N3O3/c1-26-19-12-16-8-10-24(15-17(16)13-20(19)27-2)11-9-22-14-21(25)23-18-6-4-3-5-7-18/h3-7,12-13,22H,8-11,14-15H2,1-2H3,(H,23,25)
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n/an/a 271n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM15463
PNG
(4-[(3R)-3-[(2-oxo-2- phenylethyl)amino]butyl]benza...)
Show SMILES C[C@H](CCc1ccc(cc1)C(N)=O)NCC(=O)c1ccccc1
Show InChI InChI=1S/C19H22N2O2/c1-14(21-13-18(22)16-5-3-2-4-6-16)7-8-15-9-11-17(12-10-15)19(20)23/h2-6,9-12,14,21H,7-8,13H2,1H3,(H2,20,23)/t14-/m1/s1
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n/an/a 280n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123764
PNG
(N-(3-Chloro-4-fluorophenyl)-2-((2-(6,7- dimethoxy-...)
Show SMILES COc1cc2CCN(CCNCC(=O)Nc3ccc(F)c(Cl)c3)Cc2cc1OC
Show InChI InChI=1S/C21H25ClFN3O3/c1-28-19-9-14-5-7-26(13-15(14)10-20(19)29-2)8-6-24-12-21(27)25-16-3-4-18(23)17(22)11-16/h3-4,9-11,24H,5-8,12-13H2,1-2H3,(H,25,27)
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n/an/a 298n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123781
PNG
(3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4- phenyl...)
Show SMILES CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(ccc2c1=O)C(N)=O
Show InChI InChI=1S/C21H23N3O2/c1-13(2)12-24-18(11-22)19(14-6-4-3-5-7-14)17-10-15(20(23)25)8-9-16(17)21(24)26/h3-10,13H,11-12,22H2,1-2H3,(H2,23,25)
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n/an/a 360n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123762
PNG
(2-((2-(6,7-Dimethoxy-3,4- dihydroisoquinolin-2(1H)...)
Show SMILES COc1cc2CCN(CCNCC(=O)Nc3ccc(F)cc3)Cc2cc1OC
Show InChI InChI=1S/C21H26FN3O3/c1-27-19-11-15-7-9-25(14-16(15)12-20(19)28-2)10-8-23-13-21(26)24-18-5-3-17(22)4-6-18/h3-6,11-12,23H,7-10,13-14H2,1-2H3,(H,24,26)
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n/an/a 387n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123782
PNG
((2S,3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1- [(3...)
Show SMILES C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c1ccc(Cl)cc1F
Show InChI InChI=1S/C14H17ClF2N2O/c1-8(11-3-2-9(15)6-12(11)17)13(18)14(20)19-5-4-10(16)7-19/h2-3,6,8,10,13H,4-5,7,18H2,1H3/t8-,10-,13-/m0/s1
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n/an/a 480n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123765
PNG
(N-(4-Cyanophenyl)-2-((2-(6,7-dimethoxy- 3,4-dihydr...)
Show SMILES COc1cc2CCN(CCNCC(=O)Nc3ccc(cc3)C#N)Cc2cc1OC
Show InChI InChI=1S/C22H26N4O3/c1-28-20-11-17-7-9-26(15-18(17)12-21(20)29-2)10-8-24-14-22(27)25-19-5-3-16(13-23)4-6-19/h3-6,11-12,24H,7-10,14-15H2,1-2H3,(H,25,27)
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n/an/a 494n/an/an/an/a7.5n/a



China Pharmaceutical University



Assay Description
The reaction contained 10 uM of Ala-Pro-AMC, 50 pM of enzyme DDP-4, different concentrations of test compounds, and assay buffer (100 mM HEPES, pH 7....


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123783
PNG
(1-{2-[(1-hydroxy-2-methylpropan-2- yl)amino]acetyl...)
Show SMILES CC(C)(CO)NCC(=O)N1C(CCC1C#N)C#N
Show InChI InChI=1S/C12H18N4O2/c1-12(2,8-17)15-7-11(18)16-9(5-13)3-4-10(16)6-14/h9-10,15,17H,3-4,7-8H2,1-2H3
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n/an/a 1.11E+3n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM50151805
PNG
((R)-3-Amino-4-phenyl-1-thiazolidin-3-yl-butan-1-on...)
Show SMILES N[C@@H](CC(=O)N1CCSC1)Cc1ccccc1
Show InChI InChI=1S/C13H18N2OS/c14-12(8-11-4-2-1-3-5-11)9-13(16)15-6-7-17-10-15/h1-5,12H,6-10,14H2/t12-/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123784
PNG
((2S)-2-[4-({[(2S)-1-[(2S)-2-amino-2- cyclohexylace...)
Show SMILES CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C2CCCCC2)cc1)C(O)=O
Show InChI InChI=1S/C25H37N3O5/c1-16(2)22(25(31)32)33-19-12-10-17(11-13-19)15-27-23(29)20-9-6-14-28(20)24(30)21(26)18-7-4-3-5-8-18/h10-13,16,18,20-22H,3-9,14-15,26H2,1-2H3,(H,27,29)(H,31,32)/t20-,21-,22-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM50350563
PNG
(CHEMBL1812728 | CHEMBL1812728 (26))
Show SMILES Cn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
Show InChI InChI=1S/C17H15ClN2O/c1-20-15(10-19)16(11-5-3-2-4-6-11)14-9-12(18)7-8-13(14)17(20)21/h2-9H,10,19H2,1H3
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n/an/a 1.60E+4n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (human))
BDBM123785
PNG
((2S,3S)-2-amino-3-[4-fluoro-2- (trifluoromethyl)ph...)
Show SMILES C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c1ccc(F)cc1C(F)(F)F
Show InChI InChI=1S/C15H17F5N2O/c1-8(13(21)14(23)22-5-4-10(17)7-22)11-3-2-9(16)6-12(11)15(18,19)20/h2-3,6,8,10,13H,4-5,7,21H2,1H3/t8-,10-,13-/m0/s1
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n/an/a 5.40E+4n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair