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Compile Data Set for Download or QSAR

Found 375 hits Enz. Inhib. hit(s) with all data for entry = 50033028   
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))
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 |r|
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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338432
PNG
((R)-1-(1-(5-(aminooxycarbonyl)pyridin-3-yl)piperid...)
Show SMILES NOC(=O)c1cncc(c1)N1CCC(CC1)[C@H](N)Cc1cc(F)ccc1F |r|
Show InChI InChI=1S/C19H22F2N4O2/c20-15-1-2-17(21)13(7-15)9-18(22)12-3-5-25(6-4-12)16-8-14(10-24-11-16)19(26)27-23/h1-2,7-8,10-12,18H,3-6,9,22-23H2/t18-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338439
PNG
(3-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)pipe...)
Show SMILES N[C@H](Cc1cc(F)ccc1F)C1CCN(CC1)C1CCCC(C1)C(N)=O |r|
Show InChI InChI=1S/C20H29F2N3O/c21-16-4-5-18(22)15(10-16)12-19(23)13-6-8-25(9-7-13)17-3-1-2-14(11-17)20(24)26/h4-5,10,13-14,17,19H,1-3,6-9,11-12,23H2,(H2,24,26)/t14?,17?,19-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50140533
PNG
(CHEMBL25211 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCSC1 |wU:1.0,5.8,wD:2.7,(5.64,-7.78,;5.64,-6.24,;4.31,-5.47,;4.31,-3.92,;2.98,-3.15,;1.65,-3.92,;1.65,-5.47,;2.98,-6.24,;.31,-3.13,;-1.02,-3.9,;-.25,-5.25,;-2.37,-4.68,;-1.79,-2.56,;-1.02,-1.23,;-1.79,.11,;-3.34,.11,;-4.12,1.44,;-5.67,1.44,;-5.67,-.1,;-5.67,2.97,;-7.21,1.44,;-4.11,-1.23,;-3.34,-2.56,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;9.64,-5.47,;10.79,-6.5,;10.15,-7.9,;8.62,-7.74,)|
Show InChI InChI=1S/C18H24F3N3O4S2/c19-18(20,21)28-14-5-7-15(8-6-14)30(26,27)23-13-3-1-12(2-4-13)16(22)17(25)24-9-10-29-11-24/h5-8,12-13,16,23H,1-4,9-11,22H2/t12-,13-,16-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338440
PNG
(CHEMBL1682974 | trans-N-(4-((S)-1-amino-2-oxo-2-(t...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCSC1 |r,wU:1.0,5.8,wD:2.1,(35.26,-24.16,;35.27,-25.7,;36.6,-26.47,;36.6,-28.01,;37.93,-28.77,;39.26,-28.01,;39.26,-26.47,;37.93,-25.69,;40.59,-28.78,;41.93,-28.01,;41.93,-26.47,;43.26,-28.78,;43.25,-30.32,;44.58,-31.09,;45.92,-30.32,;47.25,-31.09,;47.25,-32.63,;48.59,-33.4,;45.92,-33.4,;47.24,-34.17,;45.92,-28.78,;44.59,-28.01,;33.93,-26.48,;33.94,-28.02,;32.6,-25.71,;31.19,-26.33,;30.16,-25.19,;30.92,-23.86,;32.43,-24.17,)|
Show InChI InChI=1S/C19H24F3N3O3S/c20-19(21,22)28-15-7-3-13(4-8-15)17(26)24-14-5-1-12(2-6-14)16(23)18(27)25-9-10-29-11-25/h3-4,7-8,12,14,16H,1-2,5-6,9-11,23H2,(H,24,26)/t12-,14-,16-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338458
PNG
(CHEMBL1683092 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CCN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1c(C)noc1C |r,wU:9.10,3.2,wD:6.5,(16.93,-43.94,;18.26,-43.17,;18.27,-41.63,;16.93,-40.86,;15.6,-41.63,;14.27,-40.86,;14.28,-39.32,;15.6,-38.54,;16.94,-39.32,;12.94,-38.55,;12.94,-37.01,;11.61,-39.33,;10.27,-38.56,;10.27,-37.01,;8.93,-36.24,;8.93,-34.7,;7.6,-37.01,;7.6,-38.56,;8.94,-39.33,;8.94,-40.87,;19.6,-40.87,;18.82,-39.53,;20.36,-39.53,;20.93,-41.63,;22.34,-41.01,;22.66,-39.51,;23.37,-42.15,;22.6,-43.48,;21.1,-43.16,;19.95,-44.19,)|
Show InChI InChI=1S/C21H29F2N3O3S/c1-4-26(30(27,28)21-13(2)25-29-14(21)3)18-8-5-15(6-9-18)20(24)12-16-11-17(22)7-10-19(16)23/h7,10-11,15,18,20H,4-6,8-9,12,24H2,1-3H3/t15-,18-,20-/m1/s1
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n/an/a 38n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338438
PNG
(3-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)pipe...)
Show SMILES N[C@H](Cc1cc(F)ccc1F)C1CCN(CC1)C1CCCC(C1)C(O)=O |r|
Show InChI InChI=1S/C20H28F2N2O2/c21-16-4-5-18(22)15(10-16)12-19(23)13-6-8-24(9-7-13)17-3-1-2-14(11-17)20(25)26/h4-5,10,13-14,17,19H,1-3,6-9,11-12,23H2,(H,25,26)/t14?,17?,19-/m1/s1
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n/an/a 51n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338437
PNG
(CHEMBL1683143 | methyl 3-(4-((R)-1-amino-2-(2,5-di...)
Show SMILES COC(=O)C1CCCC(C1)N1CCC(CC1)[C@H](N)Cc1cc(F)ccc1F |r|
Show InChI InChI=1S/C21H30F2N2O2/c1-27-21(26)15-3-2-4-18(12-15)25-9-7-14(8-10-25)20(24)13-16-11-17(22)5-6-19(16)23/h5-6,11,14-15,18,20H,2-4,7-10,12-13,24H2,1H3/t15?,18?,20-/m1/s1
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n/an/a 54n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338457
PNG
(CHEMBL1683091 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1c(C)noc1C |r,wU:8.9,2.1,wD:5.4,(1.4,-50.59,;1.4,-49.05,;.07,-48.27,;-1.26,-49.04,;-2.59,-48.27,;-2.59,-46.73,;-1.26,-45.95,;.07,-46.73,;-3.92,-45.97,;-3.92,-44.43,;-5.25,-46.74,;-6.59,-45.97,;-6.59,-44.42,;-7.93,-43.66,;-7.93,-42.12,;-9.26,-44.43,;-9.26,-45.97,;-7.93,-46.74,;-7.93,-48.28,;2.74,-48.28,;1.96,-46.94,;3.5,-46.94,;4.07,-49.05,;5.48,-48.42,;5.8,-46.92,;6.5,-49.56,;5.74,-50.89,;4.24,-50.57,;3.09,-51.6,)|
Show InChI InChI=1S/C20H27F2N3O3S/c1-12-20(13(2)28-24-12)29(26,27)25(3)17-7-4-14(5-8-17)19(23)11-15-10-16(21)6-9-18(15)22/h6,9-10,14,17,19H,4-5,7-8,11,23H2,1-3H3/t14-,17-,19-/m1/s1
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n/an/a 55n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338413
PNG
(CHEMBL1683119 | trans-1-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](CC1)N1CCCC(C1)C(N)=O |r,wU:1.0,14.18,wD:11.17,(39.76,4.71,;39.77,3.17,;38.43,2.4,;37.1,3.17,;37.09,4.72,;35.76,5.48,;35.75,7.02,;34.43,4.71,;34.43,3.17,;35.76,2.4,;35.76,.86,;41.1,2.41,;41.1,.87,;42.42,.1,;43.76,.87,;43.76,2.41,;42.43,3.19,;45.09,.09,;46.42,.87,;47.75,.09,;47.75,-1.45,;46.4,-2.21,;45.08,-1.44,;46.4,-3.75,;47.73,-4.53,;45.06,-4.52,)|
Show InChI InChI=1S/C20H29F2N3O/c21-16-5-8-18(22)15(10-16)11-19(23)13-3-6-17(7-4-13)25-9-1-2-14(12-25)20(24)26/h5,8,10,13-14,17,19H,1-4,6-7,9,11-12,23H2,(H2,24,26)/t13-,14?,17-,19-/m1/s1
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n/an/a 57n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338415
PNG
(CHEMBL1683121 | trans-(R)-1-(4-((R)-1-amino-2-(2,5...)
Show SMILES N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](CC1)N1CCC[C@H](C1)C(N)=O |r,wU:1.0,14.18,21.25,wD:11.17,(9.64,-4.77,;9.64,-6.31,;8.31,-7.09,;6.98,-6.32,;6.97,-4.77,;5.64,-4,;5.63,-2.46,;4.31,-4.78,;4.3,-6.32,;5.64,-7.09,;5.64,-8.63,;10.98,-7.08,;10.97,-8.62,;12.3,-9.39,;13.64,-8.62,;13.64,-7.08,;12.3,-6.3,;14.97,-9.39,;16.3,-8.62,;17.63,-9.4,;17.63,-10.94,;16.28,-11.7,;14.96,-10.93,;16.27,-13.24,;17.6,-14.02,;14.93,-14,)|
Show InChI InChI=1S/C20H29F2N3O/c21-16-5-8-18(22)15(10-16)11-19(23)13-3-6-17(7-4-13)25-9-1-2-14(12-25)20(24)26/h5,8,10,13-14,17,19H,1-4,6-7,9,11-12,23H2,(H2,24,26)/t13-,14-,17-,19-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338429
PNG
((R)-2-(2,5-difluorophenyl)-1-(1-(2,6-dimethylpyrid...)
Show SMILES Cc1ccc(N2CCC(CC2)[C@H](N)Cc2cc(F)ccc2F)c(C)n1 |r|
Show InChI InChI=1S/C20H25F2N3/c1-13-3-6-20(14(2)24-13)25-9-7-15(8-10-25)19(23)12-16-11-17(21)4-5-18(16)22/h3-6,11,15,19H,7-10,12,23H2,1-2H3/t19-/m1/s1
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n/an/a 71n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338436
PNG
((R)-5-(4-(1-amino-2-(2,5-difluorophenyl)ethyl)pipe...)
Show SMILES N[C@H](Cc1cc(F)ccc1F)C1CCN(CC1)c1cnc(=O)[nH]c1 |r|
Show InChI InChI=1S/C17H20F2N4O/c18-13-1-2-15(19)12(7-13)8-16(20)11-3-5-23(6-4-11)14-9-21-17(24)22-10-14/h1-2,7,9-11,16H,3-6,8,20H2,(H,21,22,24)/t16-/m1/s1
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n/an/a 72n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338434
PNG
((R)-2-(2,5-difluorophenyl)-1-(1-(pyrimidin-5-yl)pi...)
Show SMILES N[C@H](Cc1cc(F)ccc1F)C1CCN(CC1)c1cncnc1 |r|
Show InChI InChI=1S/C17H20F2N4/c18-14-1-2-16(19)13(7-14)8-17(20)12-3-5-23(6-4-12)15-9-21-11-22-10-15/h1-2,7,9-12,17H,3-6,8,20H2/t17-/m1/s1
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n/an/a 75n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338428
PNG
((R)-5-(4-(1-amino-2-(2,5-difluorophenyl)ethyl)pipe...)
Show SMILES N[C@H](Cc1cc(F)ccc1F)C1CCN(CC1)c1cncc(c1)C#N |r|
Show InChI InChI=1S/C19H20F2N4/c20-16-1-2-18(21)15(8-16)9-19(23)14-3-5-25(6-4-14)17-7-13(10-22)11-24-12-17/h1-2,7-8,11-12,14,19H,3-6,9,23H2/t19-/m1/s1
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n/an/a 77n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338435
PNG
((R)-2-(2,5-difluorophenyl)-1-(1-(2-methoxypyrimidi...)
Show SMILES COc1ncc(cn1)N1CCC(CC1)[C@H](N)Cc1cc(F)ccc1F |r|
Show InChI InChI=1S/C18H22F2N4O/c1-25-18-22-10-15(11-23-18)24-6-4-12(5-7-24)17(21)9-13-8-14(19)2-3-16(13)20/h2-3,8,10-12,17H,4-7,9,21H2,1H3/t17-/m1/s1
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n/an/a 78n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338431
PNG
((R)-ethyl 5-(4-(1-amino-2-(2,5-difluorophenyl)ethy...)
Show SMILES CCOC(=O)c1cncc(c1)N1CCC(CC1)[C@H](N)Cc1cc(F)ccc1F |r|
Show InChI InChI=1S/C21H25F2N3O2/c1-2-28-21(27)16-10-18(13-25-12-16)26-7-5-14(6-8-26)20(24)11-15-9-17(22)3-4-19(15)23/h3-4,9-10,12-14,20H,2,5-8,11,24H2,1H3/t20-/m1/s1
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n/an/a 82n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338448
PNG
(CHEMBL1682982 | trans-4-(N-(4-((R)-1-amino-2-(2,5-...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1ccc(cc1)C(N)=O |r,wU:8.9,2.1,wD:5.4,(21.75,-22.38,;21.75,-20.84,;20.42,-20.07,;19.08,-20.84,;17.75,-20.07,;17.76,-18.53,;19.08,-17.75,;20.42,-18.53,;16.43,-17.76,;16.42,-16.22,;15.09,-18.54,;13.76,-17.77,;13.75,-16.22,;12.42,-15.45,;12.41,-13.91,;11.09,-16.22,;11.09,-17.77,;12.42,-18.54,;12.42,-20.08,;23.09,-20.08,;22.31,-18.74,;23.85,-18.74,;24.41,-20.84,;24.41,-22.38,;25.73,-23.15,;27.07,-22.38,;27.06,-20.84,;25.73,-20.08,;28.4,-23.15,;29.73,-22.38,;28.4,-24.69,)|
Show InChI InChI=1S/C22H27F2N3O3S/c1-27(31(29,30)19-9-4-15(5-10-19)22(26)28)18-7-2-14(3-8-18)21(25)13-16-12-17(23)6-11-20(16)24/h4-6,9-12,14,18,21H,2-3,7-8,13,25H2,1H3,(H2,26,28)/t14-,18-,21-/m1/s1
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n/an/a 84n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338443
PNG
(CHEMBL1682977 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1cccc(c1)C#N |r,wU:8.9,2.1,wD:5.4,(52,-2.08,;52.01,-.54,;50.67,.23,;49.34,-.54,;48.01,.23,;48.02,1.77,;49.34,2.55,;50.68,1.77,;46.68,2.54,;46.68,4.08,;45.35,1.76,;44.01,2.53,;44.01,4.08,;42.67,4.85,;42.67,6.39,;41.34,4.08,;41.34,2.53,;42.68,1.76,;42.68,.22,;53.34,.22,;52.56,1.56,;54.1,1.56,;54.67,-.54,;54.66,-2.08,;55.99,-2.85,;57.32,-2.08,;57.32,-.54,;55.99,.22,;58.64,.23,;59.98,1,)|
Show InChI InChI=1S/C22H25F2N3O2S/c1-27(30(28,29)20-4-2-3-15(11-20)14-25)19-8-5-16(6-9-19)22(26)13-17-12-18(23)7-10-21(17)24/h2-4,7,10-12,16,19,22H,5-6,8-9,13,26H2,1H3/t16-,19-,22-/m1/s1
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n/an/a 85n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338451
PNG
(CHEMBL1682985 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1ccc(cc1)-c1csnn1 |r,wU:8.9,2.1,wD:5.4,(37.01,-20.6,;37.01,-19.06,;35.68,-18.29,;34.34,-19.05,;33.01,-18.29,;33.02,-16.75,;34.34,-15.97,;35.68,-16.75,;31.69,-15.98,;31.68,-14.44,;30.35,-16.75,;29.02,-15.99,;29.01,-14.44,;27.68,-13.67,;27.67,-12.13,;26.35,-14.44,;26.35,-15.99,;27.68,-16.76,;27.68,-18.3,;38.35,-18.3,;37.25,-17.2,;39.11,-16.96,;39.68,-19.07,;39.67,-20.61,;41,-21.38,;42.33,-20.61,;42.33,-19.06,;41,-18.3,;43.67,-21.38,;43.83,-22.91,;45.33,-23.23,;46.1,-21.9,;45.07,-20.75,)|
Show InChI InChI=1S/C23H26F2N4O2S2/c1-29(33(30,31)20-9-4-16(5-10-20)23-14-32-28-27-23)19-7-2-15(3-8-19)22(26)13-17-12-18(24)6-11-21(17)25/h4-6,9-12,14-15,19,22H,2-3,7-8,13,26H2,1H3/t15-,19-,22-/m1/s1
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n/an/a 94n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338447
PNG
(CHEMBL1682981 | trans-3-(N-(4-((R)-1-amino-2-(2,5-...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1cccc(c1)C(N)=O |r,wU:8.9,2.1,wD:5.4,(-.09,-22.06,;-.09,-20.52,;-1.42,-19.75,;-2.76,-20.52,;-4.09,-19.75,;-4.08,-18.21,;-2.76,-17.43,;-1.42,-18.21,;-5.41,-17.44,;-5.42,-15.9,;-6.75,-18.22,;-8.08,-17.45,;-8.09,-15.9,;-9.42,-15.13,;-9.43,-13.59,;-10.75,-15.91,;-10.75,-17.45,;-9.42,-18.22,;-9.42,-19.76,;1.25,-19.76,;.47,-18.42,;2.01,-18.42,;2.57,-20.53,;2.57,-22.06,;3.89,-22.83,;5.23,-22.06,;5.22,-20.52,;3.89,-19.76,;6.55,-19.75,;7.89,-20.52,;6.55,-18.21,)|
Show InChI InChI=1S/C22H27F2N3O3S/c1-27(31(29,30)19-4-2-3-15(12-19)22(26)28)18-8-5-14(6-9-18)21(25)13-16-11-17(23)7-10-20(16)24/h2-4,7,10-12,14,18,21H,5-6,8-9,13,25H2,1H3,(H2,26,28)/t14-,18-,21-/m1/s1
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n/an/a 99n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338405
PNG
(CHEMBL1683112 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CC(=O)N(CCCC(F)(F)F)[C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F |r,wU:17.18,11.10,wD:14.14,(2.61,-39.48,;1.28,-38.71,;1.28,-37.17,;-.06,-39.48,;-.06,-41.02,;-1.4,-41.79,;-1.4,-43.33,;-2.74,-44.09,;-2.74,-45.63,;-4.07,-43.32,;-3.83,-45.18,;-1.39,-38.71,;-2.73,-39.47,;-4.05,-38.7,;-4.05,-37.17,;-2.72,-36.39,;-1.39,-37.16,;-5.38,-36.4,;-5.39,-34.86,;-6.72,-37.17,;-8.05,-36.4,;-8.06,-34.85,;-9.39,-34.09,;-9.4,-32.55,;-10.72,-34.86,;-10.72,-36.4,;-9.39,-37.18,;-9.39,-38.72,)|
Show InChI InChI=1S/C20H27F5N2O/c1-13(28)27(10-2-9-20(23,24)25)17-6-3-14(4-7-17)19(26)12-15-11-16(21)5-8-18(15)22/h5,8,11,14,17,19H,2-4,6-7,9-10,12,26H2,1H3/t14-,17-,19-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338455
PNG
(CHEMBL1683089 | trans-N-(5-(N-(4-((R)-1-amino-2-(2...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1sc(NC(C)=O)nc1C |r,wU:8.9,2.1,wD:5.4,(51.57,-31.88,;51.57,-30.34,;50.24,-29.57,;48.9,-30.33,;47.57,-29.56,;47.58,-28.03,;48.9,-27.25,;50.24,-28.03,;46.25,-27.26,;46.24,-25.72,;44.91,-28.03,;43.58,-27.26,;43.57,-25.71,;42.24,-24.95,;42.23,-23.41,;40.91,-25.72,;40.91,-27.27,;42.24,-28.04,;42.24,-29.58,;52.91,-29.57,;52.13,-28.23,;53.67,-28.23,;54.23,-30.34,;54.4,-31.87,;55.9,-32.19,;56.53,-33.59,;55.62,-34.84,;54.09,-34.68,;56.25,-36.25,;56.67,-30.86,;55.64,-29.72,;55.97,-28.21,)|
Show InChI InChI=1S/C21H28F2N4O3S2/c1-12-20(31-21(25-12)26-13(2)28)32(29,30)27(3)17-7-4-14(5-8-17)19(24)11-15-10-16(22)6-9-18(15)23/h6,9-10,14,17,19H,4-5,7-8,11,24H2,1-3H3,(H,25,26,28)/t14-,17-,19-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338456
PNG
(CHEMBL1683090 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1cccnc1 |r,wU:8.9,2.1,wD:5.5,(.5,-42.99,;.5,-41.45,;-.83,-40.68,;-2.17,-41.45,;-3.49,-40.68,;-3.49,-39.14,;-2.16,-38.36,;-.83,-39.14,;-4.82,-38.37,;-4.83,-36.83,;-6.16,-39.15,;-7.49,-38.38,;-7.5,-36.83,;-8.83,-36.06,;-8.84,-34.52,;-10.16,-36.84,;-10.16,-38.38,;-8.83,-39.15,;-8.83,-40.69,;1.84,-40.69,;1.06,-39.35,;2.6,-39.35,;3.17,-41.46,;4.49,-40.69,;5.81,-41.45,;5.82,-42.99,;4.49,-43.76,;3.16,-42.99,)|
Show InChI InChI=1S/C20H25F2N3O2S/c1-25(28(26,27)18-3-2-10-24-13-18)17-7-4-14(5-8-17)20(23)12-15-11-16(21)6-9-19(15)22/h2-3,6,9-11,13-14,17,20H,4-5,7-8,12,23H2,1H3/t14-,17-,20-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338473
PNG
(CHEMBL1683107 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)c1c[nH]c2ccccc12 |r,wU:8.9,2.1,wD:5.4,(52.49,-23.15,;52.49,-21.61,;51.16,-20.83,;49.82,-21.6,;48.49,-20.83,;48.5,-19.29,;49.82,-18.51,;51.16,-19.29,;47.16,-18.53,;47.16,-16.99,;45.83,-19.3,;44.5,-18.53,;44.49,-16.98,;43.16,-16.22,;43.15,-14.68,;41.83,-16.99,;41.82,-18.53,;43.16,-19.3,;43.16,-20.84,;53.82,-20.84,;53.83,-19.3,;55.16,-21.61,;55.32,-23.14,;56.82,-23.46,;57.59,-22.13,;59.09,-21.82,;59.57,-20.36,;58.54,-19.22,;57.05,-19.53,;56.57,-20.98,)|
Show InChI InChI=1S/C24H27F2N3O/c1-29(24(30)20-14-28-23-5-3-2-4-19(20)23)18-9-6-15(7-10-18)22(27)13-16-12-17(25)8-11-21(16)26/h2-5,8,11-12,14-15,18,22,28H,6-7,9-10,13,27H2,1H3/t15-,18-,22-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338467
PNG
(CHEMBL1683101 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)C(C)(C)C |r,wU:8.9,2.1,wD:5.5,(17.52,-13.31,;17.52,-11.77,;16.19,-10.99,;14.85,-11.76,;13.52,-10.99,;13.53,-9.46,;14.85,-8.68,;16.19,-9.45,;12.19,-8.69,;12.19,-7.15,;10.86,-9.46,;9.53,-8.69,;9.52,-7.14,;8.19,-6.38,;8.18,-4.84,;6.86,-7.15,;6.86,-8.69,;8.19,-9.46,;8.19,-11,;18.86,-11,;18.86,-9.46,;20.19,-11.77,;20.18,-13.31,;21.52,-11.01,;21.51,-12.54,)|
Show InChI InChI=1S/C20H30F2N2O/c1-20(2,3)19(25)24(4)16-8-5-13(6-9-16)18(23)12-14-11-15(21)7-10-17(14)22/h7,10-11,13,16,18H,5-6,8-9,12,23H2,1-4H3/t13-,16-,18-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338404
PNG
(CHEMBL1683111 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CC(=O)N(Cc1ccccc1)[C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F |r,wU:17.19,11.11,wD:14.15,(24.49,-30.59,;23.16,-29.81,;23.16,-28.27,;21.82,-30.58,;21.82,-32.12,;20.48,-32.89,;19.16,-32.11,;17.82,-32.87,;17.82,-34.42,;19.16,-35.19,;20.49,-34.42,;20.49,-29.81,;19.15,-30.57,;17.82,-29.81,;17.83,-28.27,;19.15,-27.49,;20.49,-28.27,;16.5,-27.5,;16.49,-25.96,;15.16,-28.27,;13.83,-27.51,;13.82,-25.96,;12.49,-25.19,;12.48,-23.65,;11.16,-25.96,;11.16,-27.51,;12.49,-28.28,;12.49,-29.82,)|
Show InChI InChI=1S/C23H28F2N2O/c1-16(28)27(15-17-5-3-2-4-6-17)21-10-7-18(8-11-21)23(26)14-19-13-20(24)9-12-22(19)25/h2-6,9,12-13,18,21,23H,7-8,10-11,14-15,26H2,1H3/t18-,21-,23-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338442
PNG
(CHEMBL1682976 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1ccccc1C(F)(F)F |r,wU:8.9,2.1,wD:5.4,(33.93,-2.3,;33.93,-.76,;32.6,.01,;31.26,-.75,;29.93,.01,;29.94,1.55,;31.26,2.33,;32.6,1.55,;28.61,2.32,;28.6,3.86,;27.27,1.55,;25.94,2.31,;25.93,3.86,;24.6,4.63,;24.59,6.17,;23.27,3.86,;23.27,2.31,;24.6,1.54,;24.6,0,;35.27,.01,;34.49,1.35,;36.03,1.35,;36.59,-.76,;36.59,-2.3,;37.91,-3.07,;39.25,-2.3,;39.24,-.76,;37.91,0,;37.91,1.54,;39.24,2.32,;36.58,2.31,;37.9,3.09,)|
Show InChI InChI=1S/C22H25F5N2O2S/c1-29(32(30,31)21-5-3-2-4-18(21)22(25,26)27)17-9-6-14(7-10-17)20(28)13-15-12-16(23)8-11-19(15)24/h2-5,8,11-12,14,17,20H,6-7,9-10,13,28H2,1H3/t14-,17-,20-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338430
PNG
((R)-2-(2,5-difluorophenyl)-1-(1-(6-fluoropyridin-3...)
Show SMILES N[C@H](Cc1cc(F)ccc1F)C1CCN(CC1)c1ccc(F)nc1 |r|
Show InChI InChI=1S/C18H20F3N3/c19-14-1-3-16(20)13(9-14)10-17(22)12-5-7-24(8-6-12)15-2-4-18(21)23-11-15/h1-4,9,11-12,17H,5-8,10,22H2/t17-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338426
PNG
((R)-2-(2,5-difluorophenyl)-1-(1-(pyridin-3-yl)pipe...)
Show SMILES N[C@H](Cc1cc(F)ccc1F)C1CCN(CC1)c1cccnc1 |r|
Show InChI InChI=1S/C18H21F2N3/c19-15-3-4-17(20)14(10-15)11-18(21)13-5-8-23(9-6-13)16-2-1-7-22-12-16/h1-4,7,10,12-13,18H,5-6,8-9,11,21H2/t18-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338472
PNG
(CHEMBL1683106 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)c1ccno1 |r,wU:8.9,2.1,wD:5.5,(34.24,-23.67,;34.24,-22.13,;32.91,-21.35,;31.57,-22.12,;30.25,-21.35,;30.25,-19.82,;31.58,-19.04,;32.91,-19.81,;28.92,-19.05,;28.91,-17.51,;27.58,-19.82,;26.25,-19.05,;26.24,-17.5,;24.91,-16.74,;24.9,-15.2,;23.58,-17.51,;23.58,-19.05,;24.91,-19.82,;24.91,-21.36,;35.58,-21.36,;35.58,-19.82,;36.91,-22.13,;37.07,-23.66,;38.58,-23.98,;39.35,-22.65,;38.32,-21.5,)|
Show InChI InChI=1S/C19H23F2N3O2/c1-24(19(25)18-8-9-23-26-18)15-5-2-12(3-6-15)17(22)11-13-10-14(20)4-7-16(13)21/h4,7-10,12,15,17H,2-3,5-6,11,22H2,1H3/t12-,15-,17-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338464
PNG
(CHEMBL1683098 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(C)=O |r,wU:8.9,2.1,wD:5.4,(44.08,-2.89,;44.08,-1.35,;42.75,-.58,;41.41,-1.34,;40.08,-.58,;40.09,.96,;41.41,1.74,;42.75,.96,;38.76,1.73,;38.75,3.27,;37.42,.96,;36.09,1.72,;36.08,3.27,;34.75,4.04,;34.74,5.58,;33.42,3.27,;33.42,1.72,;34.75,.95,;34.75,-.59,;45.42,-.59,;46.75,-1.36,;45.42,.95,)|
Show InChI InChI=1S/C17H24F2N2O/c1-11(22)21(2)15-6-3-12(4-7-15)17(20)10-13-9-14(18)5-8-16(13)19/h5,8-9,12,15,17H,3-4,6-7,10,20H2,1-2H3/t12-,15-,17-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338471
PNG
(CHEMBL1683105 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)c1csnn1 |r,wU:8.9,2.1,wD:5.5,(17.41,-23.01,;17.41,-21.47,;16.08,-20.69,;14.74,-21.46,;13.41,-20.69,;13.42,-19.15,;14.74,-18.37,;16.08,-19.15,;12.09,-18.39,;12.08,-16.85,;10.75,-19.16,;9.42,-18.39,;9.41,-16.84,;8.08,-16.08,;8.07,-14.54,;6.75,-16.85,;6.75,-18.39,;8.08,-19.16,;8.08,-20.7,;18.75,-20.7,;18.75,-19.16,;20.08,-21.47,;20.24,-23,;21.75,-23.32,;22.52,-21.99,;21.49,-20.84,)|
Show InChI InChI=1S/C18H22F2N4OS/c1-24(18(25)17-10-26-23-22-17)14-5-2-11(3-6-14)16(21)9-12-8-13(19)4-7-15(12)20/h4,7-8,10-11,14,16H,2-3,5-6,9,21H2,1H3/t11-,14-,16-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338450
PNG
(CHEMBL1682984 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1ccc(cc1)-c1cnco1 |r,wU:8.9,2.1,wD:5.4,(.18,-28.73,;.18,-27.19,;-1.15,-26.42,;-2.49,-27.18,;-3.81,-26.41,;-3.81,-24.88,;-2.48,-24.1,;-1.15,-24.88,;-5.14,-24.11,;-5.14,-22.57,;-6.47,-24.88,;-7.81,-24.11,;-7.82,-22.56,;-9.15,-21.8,;-9.16,-20.26,;-10.48,-22.57,;-10.48,-24.12,;-9.15,-24.89,;-9.15,-26.43,;1.52,-26.42,;.42,-25.32,;2.28,-25.08,;2.85,-27.2,;2.84,-28.73,;4.17,-29.51,;5.51,-28.74,;5.5,-27.19,;4.17,-26.42,;6.84,-29.51,;7,-31.04,;8.51,-31.36,;9.28,-30.03,;8.25,-28.88,)|
Show InChI InChI=1S/C24H27F2N3O3S/c1-29(33(30,31)21-9-4-17(5-10-21)24-14-28-15-32-24)20-7-2-16(3-8-20)23(27)13-18-12-19(25)6-11-22(18)26/h4-6,9-12,14-16,20,23H,2-3,7-8,13,27H2,1H3/t16-,20-,23-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338466
PNG
(CHEMBL1683100 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CC(C)C(=O)N(C)[C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F |r,wU:13.14,7.6,wD:10.10,(2.91,-12.9,;2.91,-11.36,;4.25,-10.59,;1.58,-10.59,;1.58,-9.05,;.25,-11.35,;.24,-12.89,;-1.09,-10.58,;-2.42,-11.35,;-3.75,-10.58,;-3.75,-9.04,;-2.42,-8.26,;-1.08,-9.04,;-5.08,-8.27,;-5.08,-6.73,;-6.41,-9.05,;-7.75,-8.28,;-7.75,-6.73,;-9.09,-5.96,;-9.09,-4.42,;-10.42,-6.74,;-10.42,-8.28,;-9.08,-9.05,;-9.09,-10.59,)|
Show InChI InChI=1S/C19H28F2N2O/c1-12(2)19(24)23(3)16-7-4-13(5-8-16)18(22)11-14-10-15(20)6-9-17(14)21/h6,9-10,12-13,16,18H,4-5,7-8,11,22H2,1-3H3/t13-,16-,18-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338424
PNG
((R)-2-(2,5-difluorophenyl)-1-(1-(methylsulfonyl)pi...)
Show SMILES CS(=O)(=O)N1CCC(CC1)[C@H](N)Cc1cc(F)ccc1F |r|
Show InChI InChI=1S/C14H20F2N2O2S/c1-21(19,20)18-6-4-10(5-7-18)14(17)9-11-8-12(15)2-3-13(11)16/h2-3,8,10,14H,4-7,9,17H2,1H3/t14-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338474
PNG
(CHEMBL1683108 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)c1c(C)noc1C |r,wU:8.9,2.1,wD:5.5,(.68,-31.13,;.68,-29.59,;-.65,-28.81,;-1.99,-29.58,;-3.32,-28.81,;-3.31,-27.27,;-1.99,-26.49,;-.65,-27.27,;-4.64,-26.51,;-4.65,-24.97,;-5.98,-27.28,;-7.31,-26.51,;-7.32,-24.96,;-8.65,-24.2,;-8.66,-22.66,;-9.98,-24.97,;-9.98,-26.51,;-8.65,-27.28,;-8.65,-28.82,;2.02,-28.82,;2.02,-27.28,;3.35,-29.59,;4.76,-28.96,;5.08,-27.46,;5.79,-30.11,;5.02,-31.44,;3.51,-31.12,;2.37,-32.15,)|
Show InChI InChI=1S/C21H27F2N3O2/c1-12-20(13(2)28-25-12)21(27)26(3)17-7-4-14(5-8-17)19(24)11-15-10-16(22)6-9-18(15)23/h6,9-10,14,17,19H,4-5,7-8,11,24H2,1-3H3/t14-,17-,19-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338475
PNG
(CHEMBL1683109 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)c1ccn(C)n1 |r,wU:8.9,2.1,wD:5.5,(50.48,-32.21,;50.48,-30.67,;49.15,-29.9,;47.81,-30.67,;46.49,-29.9,;46.49,-28.36,;47.82,-27.58,;49.15,-28.36,;45.16,-27.59,;45.15,-26.05,;43.82,-28.37,;42.49,-27.6,;42.48,-26.05,;41.15,-25.28,;41.14,-23.74,;39.82,-26.06,;39.82,-27.6,;41.15,-28.37,;41.15,-29.91,;51.82,-29.91,;51.82,-28.37,;53.15,-30.68,;53.31,-32.21,;54.82,-32.53,;55.59,-31.2,;57.12,-31.04,;54.56,-30.05,)|
Show InChI InChI=1S/C20H26F2N4O/c1-25-10-9-19(24-25)20(27)26(2)16-6-3-13(4-7-16)18(23)12-14-11-15(21)5-8-17(14)22/h5,8-11,13,16,18H,3-4,6-7,12,23H2,1-2H3/t13-,16-,18-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338441
PNG
(CHEMBL1682975 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1ccccc1 |r,wU:8.9,2.1,wD:5.5,(17.38,-2.57,;17.38,-1.03,;16.05,-.25,;14.71,-1.02,;13.38,-.25,;13.39,1.29,;14.71,2.07,;16.05,1.29,;12.05,2.05,;12.05,3.59,;10.72,1.28,;9.39,2.05,;9.38,3.6,;8.05,4.36,;8.04,5.9,;6.72,3.59,;6.72,2.05,;8.05,1.28,;8.05,-.26,;18.72,-.26,;17.94,1.08,;19.48,1.08,;20.04,-1.03,;20.04,-2.56,;21.36,-3.33,;22.69,-2.57,;22.69,-1.02,;21.36,-.26,)|
Show InChI InChI=1S/C21H26F2N2O2S/c1-25(28(26,27)19-5-3-2-4-6-19)18-10-7-15(8-11-18)21(24)14-16-13-17(22)9-12-20(16)23/h2-6,9,12-13,15,18,21H,7-8,10-11,14,24H2,1H3/t15-,18-,21-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338445
PNG
(CHEMBL1682979 | trans-4-amino-N-(4-((R)-1-amino-2-...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1ccc(N)cc1 |r,wU:8.9,2.1,wD:5.4,(20.29,-13.03,;20.29,-11.49,;18.96,-10.71,;17.62,-11.48,;16.29,-10.71,;16.3,-9.18,;17.62,-8.4,;18.96,-9.17,;14.96,-8.41,;14.96,-6.87,;13.63,-9.18,;12.3,-8.41,;12.29,-6.86,;10.96,-6.1,;10.95,-4.56,;9.63,-6.87,;9.62,-8.41,;10.96,-9.18,;10.96,-10.72,;21.62,-10.72,;20.84,-9.38,;22.38,-9.38,;22.95,-11.49,;22.95,-13.02,;24.27,-13.79,;25.6,-13.03,;26.94,-13.8,;25.6,-11.48,;24.27,-10.72,)|
Show InChI InChI=1S/C21H27F2N3O2S/c1-26(29(27,28)19-9-5-17(24)6-10-19)18-7-2-14(3-8-18)21(25)13-15-12-16(22)4-11-20(15)23/h4-6,9-12,14,18,21H,2-3,7-8,13,24-25H2,1H3/t14-,18-,21-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338469
PNG
(CHEMBL1683103 | trans-4-((4-((R)-1-amino-2-(2,5-di...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)CCC(O)=O |r,wU:8.9,2.1,wD:5.5,(52.14,-13.08,;52.14,-11.54,;50.81,-10.77,;49.47,-11.53,;48.14,-10.77,;48.15,-9.23,;49.47,-8.45,;50.81,-9.23,;46.81,-8.46,;46.81,-6.92,;45.48,-9.23,;44.15,-8.47,;44.14,-6.92,;42.81,-6.15,;42.8,-4.61,;41.48,-6.92,;41.47,-8.47,;42.81,-9.24,;42.81,-10.78,;53.47,-10.77,;53.48,-9.23,;54.81,-11.55,;56.14,-10.78,;57.47,-11.55,;57.47,-13.09,;58.81,-10.79,)|
Show InChI InChI=1S/C19H26F2N2O3/c1-23(18(24)8-9-19(25)26)15-5-2-12(3-6-15)17(22)11-13-10-14(20)4-7-16(13)21/h4,7,10,12,15,17H,2-3,5-6,8-9,11,22H2,1H3,(H,25,26)/t12-,15-,17-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338470
PNG
(CHEMBL1683104 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(=O)c1cccnc1 |r,wU:8.9,2.1,wD:5.5,(.25,-21.74,;.25,-20.2,;-1.08,-19.42,;-2.42,-20.19,;-3.74,-19.42,;-3.74,-17.89,;-2.41,-17.11,;-1.08,-17.88,;-5.07,-17.12,;-5.07,-15.58,;-6.4,-17.89,;-7.74,-17.12,;-7.75,-15.57,;-9.08,-14.81,;-9.09,-13.27,;-10.41,-15.58,;-10.41,-17.12,;-9.08,-17.89,;-9.08,-19.43,;1.59,-19.43,;1.59,-17.89,;2.92,-20.2,;4.24,-19.43,;5.57,-20.2,;5.58,-21.75,;4.24,-22.51,;2.91,-21.74,)|
Show InChI InChI=1S/C21H25F2N3O/c1-26(21(27)15-3-2-10-25-13-15)18-7-4-14(5-8-18)20(24)12-16-11-17(22)6-9-19(16)23/h2-3,6,9-11,13-14,18,20H,4-5,7-8,12,24H2,1H3/t14-,18-,20-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338449
PNG
(CHEMBL1682983 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1ccc(F)cc1F |r,wU:8.9,2.1,wD:5.4,(43.28,-22.27,;43.28,-20.73,;41.95,-19.95,;40.61,-20.72,;39.28,-19.95,;39.29,-18.42,;40.61,-17.64,;41.95,-18.41,;37.95,-17.65,;37.95,-16.11,;36.62,-18.42,;35.29,-17.65,;35.28,-16.1,;33.95,-15.34,;33.94,-13.8,;32.62,-16.11,;32.62,-17.65,;33.95,-18.42,;33.95,-19.96,;44.62,-19.96,;43.84,-18.62,;45.38,-18.62,;45.94,-20.73,;45.94,-22.26,;47.26,-23.03,;48.59,-22.27,;49.93,-23.04,;48.59,-20.72,;47.26,-19.96,;47.26,-18.42,)|
Show InChI InChI=1S/C21H24F4N2O2S/c1-27(30(28,29)21-9-5-16(23)12-19(21)25)17-6-2-13(3-7-17)20(26)11-14-10-15(22)4-8-18(14)24/h4-5,8-10,12-13,17,20H,2-3,6-7,11,26H2,1H3/t13-,17-,20-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338454
PNG
(CHEMBL1683088 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1cnoc1C |r,wU:8.9,2.1,wD:5.5,(34.53,-33.65,;34.53,-32.11,;33.2,-31.34,;31.86,-32.11,;30.53,-31.34,;30.54,-29.8,;31.86,-29.02,;33.2,-29.8,;29.2,-29.03,;29.2,-27.49,;27.87,-29.81,;26.54,-29.04,;26.53,-27.49,;25.2,-26.72,;25.19,-25.18,;23.87,-27.49,;23.87,-29.04,;25.2,-29.81,;25.2,-31.35,;35.87,-31.35,;35.09,-30.01,;36.63,-30.01,;37.19,-32.11,;38.6,-31.49,;39.63,-32.63,;38.86,-33.96,;37.36,-33.64,;36.22,-34.67,)|
Show InChI InChI=1S/C19H25F2N3O3S/c1-12-19(11-23-27-12)28(25,26)24(2)16-6-3-13(4-7-16)18(22)10-14-9-15(20)5-8-17(14)21/h5,8-9,11,13,16,18H,3-4,6-7,10,22H2,1-2H3/t13-,16-,18-/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (Human))
BDBM50338440
PNG
(CHEMBL1682974 | trans-N-(4-((S)-1-amino-2-oxo-2-(t...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCSC1 |r,wU:1.0,5.8,wD:2.1,(35.26,-24.16,;35.27,-25.7,;36.6,-26.47,;36.6,-28.01,;37.93,-28.77,;39.26,-28.01,;39.26,-26.47,;37.93,-25.69,;40.59,-28.78,;41.93,-28.01,;41.93,-26.47,;43.26,-28.78,;43.25,-30.32,;44.58,-31.09,;45.92,-30.32,;47.25,-31.09,;47.25,-32.63,;48.59,-33.4,;45.92,-33.4,;47.24,-34.17,;45.92,-28.78,;44.59,-28.01,;33.93,-26.48,;33.94,-28.02,;32.6,-25.71,;31.19,-26.33,;30.16,-25.19,;30.92,-23.86,;32.43,-24.17,)|
Show InChI InChI=1S/C19H24F3N3O3S/c20-19(21,22)28-15-7-3-13(4-8-15)17(26)24-14-5-1-12(2-6-14)16(23)18(27)25-9-10-29-11-25/h3-4,7-8,12,14,16H,1-2,5-6,9-11,23H2,(H,24,26)/t12-,14-,16-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP8


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338444
PNG
(CHEMBL1682978 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(=O)(=O)c1ccc(cc1)C#N |r,wU:8.9,2.1,wD:5.4,(.58,-11.88,;.58,-10.34,;-.75,-9.56,;-2.09,-10.33,;-3.42,-9.56,;-3.41,-8.02,;-2.09,-7.24,;-.75,-8.02,;-4.75,-7.26,;-4.75,-5.72,;-6.08,-8.03,;-7.41,-7.26,;-7.42,-5.71,;-8.75,-4.95,;-8.76,-3.41,;-10.08,-5.72,;-10.08,-7.26,;-8.75,-8.03,;-8.75,-9.57,;1.92,-9.57,;1.14,-8.23,;2.68,-8.23,;3.24,-10.34,;3.24,-11.87,;4.56,-12.64,;5.89,-11.88,;5.89,-10.33,;4.56,-9.57,;7.23,-12.64,;8.56,-13.41,)|
Show InChI InChI=1S/C22H25F2N3O2S/c1-27(30(28,29)20-9-2-15(14-25)3-10-20)19-7-4-16(5-8-19)22(26)13-17-12-18(23)6-11-21(17)24/h2-3,6,9-12,16,19,22H,4-5,7-8,13,26H2,1H3/t16-,19-,22-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338414
PNG
(CHEMBL1683120 | trans-(S)-1-(4-((R)-1-amino-2-(2,5...)
Show SMILES N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](CC1)N1CCC[C@@H](C1)C(N)=O |r,wU:1.0,14.18,wD:11.17,21.25,(-5.48,-4.14,;-5.48,-5.68,;-6.81,-6.45,;-8.14,-5.68,;-8.15,-4.13,;-9.48,-3.37,;-9.49,-1.83,;-10.81,-4.14,;-10.82,-5.68,;-9.48,-6.45,;-9.48,-7.99,;-4.14,-6.45,;-4.15,-7.98,;-2.82,-8.75,;-1.48,-7.98,;-1.48,-6.44,;-2.82,-5.67,;-.15,-8.76,;1.18,-7.98,;2.51,-8.76,;2.51,-10.3,;1.16,-11.06,;-.16,-10.29,;1.15,-12.6,;2.48,-13.38,;-.19,-13.37,)|
Show InChI InChI=1S/C20H29F2N3O/c21-16-5-8-18(22)15(10-16)11-19(23)13-3-6-17(7-4-13)25-9-1-2-14(12-25)20(24)26/h5,8,10,13-14,17,19H,1-4,6-7,9,11-12,23H2,(H2,24,26)/t13-,14-,17-,19+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338420
PNG
(CHEMBL1683126 | trans-3-(((4-((R)-1-amino-2-(2,5-d...)
Show SMILES CN(Cc1cccc(c1)C#N)[C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F |r,wU:17.19,11.11,wD:14.14,(12.51,-10.37,;12.52,-8.83,;13.86,-8.07,;15.19,-8.85,;16.51,-8.08,;17.84,-8.85,;17.84,-10.4,;16.5,-11.16,;15.17,-10.39,;16.49,-12.7,;16.48,-14.24,;11.19,-8.06,;9.85,-8.83,;8.52,-8.06,;8.53,-6.52,;9.85,-5.74,;11.19,-6.52,;7.19,-5.75,;7.19,-4.21,;5.86,-6.53,;4.53,-5.76,;4.52,-4.21,;3.19,-3.44,;3.18,-1.9,;1.86,-4.22,;1.85,-5.76,;3.19,-6.53,;3.19,-8.07,)|
Show InChI InChI=1S/C23H27F2N3/c1-28(15-17-4-2-3-16(11-17)14-26)21-8-5-18(6-9-21)23(27)13-19-12-20(24)7-10-22(19)25/h2-4,7,10-12,18,21,23H,5-6,8-9,13,15,27H2,1H3/t18-,21-,23-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338461
PNG
(CHEMBL1683095 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CCN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)S(C)(=O)=O |r,wU:9.10,3.2,wD:6.6,(-1.29,-2.34,;.05,-1.58,;.05,-.04,;-1.28,.74,;-2.62,-.03,;-3.95,.74,;-3.94,2.27,;-2.62,3.05,;-1.28,2.28,;-5.27,3.04,;-5.28,4.58,;-6.61,2.27,;-7.94,3.04,;-7.95,4.59,;-9.28,5.35,;-9.29,6.89,;-10.61,4.58,;-10.61,3.04,;-9.28,2.27,;-9.28,.73,;1.39,.73,;2.71,-.04,;.61,2.07,;2.15,2.07,)|
Show InChI InChI=1S/C17H26F2N2O2S/c1-3-21(24(2,22)23)15-7-4-12(5-8-15)17(20)11-13-10-14(18)6-9-16(13)19/h6,9-10,12,15,17H,3-5,7-8,11,20H2,1-2H3/t12-,15-,17-/m1/s1
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n/an/a 260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50338476
PNG
(CHEMBL1683110 | trans-N-(4-((R)-1-amino-2-(2,5-dif...)
Show SMILES CCN([C@H]1CC[C@@H](CC1)[C@H](N)Cc1cc(F)ccc1F)C(C)=O |r,wU:9.10,3.2,wD:6.6,(35.87,-35.57,;37.21,-34.8,;37.21,-33.26,;35.88,-32.49,;34.54,-33.26,;33.22,-32.49,;33.22,-30.95,;34.55,-30.17,;35.88,-30.95,;31.89,-30.18,;31.89,-28.64,;30.56,-30.96,;29.22,-30.19,;29.21,-28.64,;27.88,-27.87,;27.87,-26.33,;26.55,-28.65,;26.55,-30.19,;27.88,-30.96,;27.88,-32.5,;38.55,-32.5,;39.88,-33.27,;38.55,-30.96,)|
Show InChI InChI=1S/C18H26F2N2O/c1-3-22(12(2)23)16-7-4-13(5-8-16)18(21)11-14-10-15(19)6-9-17(14)20/h6,9-10,13,16,18H,3-5,7-8,11,21H2,1-2H3/t13-,16-,18-/m1/s1
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n/an/a 260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 1880-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.060
BindingDB Entry DOI: 10.7270/Q2SX6DJG
More data for this
Ligand-Target Pair
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