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Compile Data Set for Download or QSAR

Found 201 hits with Last Name = 'boehringer' and Initial = 'm'   
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))
BDBM11113
PNG
(6-{[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl...)
Show SMILES O=C(CNCCNc1ccc(cn1)C#N)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)/t13-/m0/s1
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11n/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...


Bioorg Med Chem Lett 14: 1491-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.019
BindingDB Entry DOI: 10.7270/Q22B8W7M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11593
PNG
(5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dime...)
Show SMILES COc1cc(OC)cc(c1)-c1nc(N)c(CN)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)
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n/an/a 0.100n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...


Bioorg Med Chem Lett 14: 1491-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.019
BindingDB Entry DOI: 10.7270/Q22B8W7M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11588
PNG
(1c-meta-F | 5-(aminomethyl)-6-(2,4-dichlorophenyl)...)
Show SMILES NCc1c(N)nc(nc1-c1ccc(Cl)cc1Cl)-c1cccc(F)c1
Show InChI InChI=1S/C17H13Cl2FN4/c18-10-4-5-12(14(19)7-10)15-13(8-21)16(22)24-17(23-15)9-2-1-3-11(20)6-9/h1-7H,8,21H2,(H2,22,23,24)
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n/an/a 0.200n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...


Bioorg Med Chem Lett 14: 1491-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.019
BindingDB Entry DOI: 10.7270/Q22B8W7M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11589
PNG
(1c-para-F | 5-(aminomethyl)-6-(2,4-dichlorophenyl)...)
Show SMILES NCc1c(N)nc(nc1-c1ccc(Cl)cc1Cl)-c1ccc(F)cc1
Show InChI InChI=1S/C17H13Cl2FN4/c18-10-3-6-12(14(19)7-10)15-13(8-21)16(22)24-17(23-15)9-1-4-11(20)5-2-9/h1-7H,8,21H2,(H2,22,23,24)
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n/an/a 0.200n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...


Bioorg Med Chem Lett 14: 1491-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.019
BindingDB Entry DOI: 10.7270/Q22B8W7M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309502
PNG
(CHEMBL591279 | rac-3-(3-(fluoromethyl)phenyl)-9,10...)
Show SMILES COc1cc2CCN3C[C@@H](C(N)C[C@H]3c2cc1OC)c1cccc(CF)c1 |r|
Show InChI InChI=1S/C22H27FN2O2/c1-26-21-9-16-6-7-25-13-18(15-5-3-4-14(8-15)12-23)19(24)11-20(25)17(16)10-22(21)27-2/h3-5,8-10,18-20H,6-7,11-13,24H2,1-2H3/t18-,19?,20+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 20: 1106-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.025
BindingDB Entry DOI: 10.7270/Q2SJ1KQ3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11580
PNG
(1c-meta-Me | 5-(aminomethyl)-6-(2,4-dichlorophenyl...)
Show SMILES Cc1cccc(c1)-c1nc(N)c(CN)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H16Cl2N4/c1-10-3-2-4-11(7-10)18-23-16(14(9-21)17(22)24-18)13-6-5-12(19)8-15(13)20/h2-8H,9,21H2,1H3,(H2,22,23,24)
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n/an/a 0.900n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...


Bioorg Med Chem Lett 14: 1491-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.019
BindingDB Entry DOI: 10.7270/Q22B8W7M
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277469
PNG
(2-(S)-2-(2-benzoyl-phenylamino)-3-{4-[2-(5-methyl-...)
Show SMILES CC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)C(O)=O |r|
Show InChI InChI=1S/C29H28N2O5/c1-19(32)24-10-6-7-11-26(24)30-27(29(33)34)18-21-12-14-23(15-13-21)35-17-16-25-20(2)36-28(31-25)22-8-4-3-5-9-22/h3-15,27,30H,16-18H2,1-2H3,(H,33,34)/t27-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309504
PNG
(CHEMBL598470 | rac-3-(4-(fluoromethyl)pyridin-2-yl...)
Show SMILES COc1cc2CCN3C[C@@H](C(N)C[C@H]3c2cc1OC)c1cc(CF)ccn1 |r|
Show InChI InChI=1S/C21H26FN3O2/c1-26-20-8-14-4-6-25-12-16(18-7-13(11-22)3-5-24-18)17(23)10-19(25)15(14)9-21(20)27-2/h3,5,7-9,16-17,19H,4,6,10-12,23H2,1-2H3/t16-,17?,19-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 20: 1106-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.025
BindingDB Entry DOI: 10.7270/Q2SJ1KQ3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309503
PNG
(CHEMBL601937 | rac-3-(2,5-dimethylphenyl)-9,10-dim...)
Show SMILES COc1cc2CCN3C[C@@H](C(N)C[C@H]3c2cc1OC)c1cc(C)ccc1C |r|
Show InChI InChI=1S/C23H30N2O2/c1-14-5-6-15(2)17(9-14)19-13-25-8-7-16-10-22(26-3)23(27-4)11-18(16)21(25)12-20(19)24/h5-6,9-11,19-21H,7-8,12-13,24H2,1-4H3/t19-,20?,21+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 20: 1106-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.025
BindingDB Entry DOI: 10.7270/Q2SJ1KQ3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277821
PNG
(2-(hexyloxy)-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl...)
Show SMILES CCCCCCOC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O
Show InChI InChI=1S/C29H33NO5S/c1-3-4-5-9-16-33-26(29(31)32)19-22-12-13-25(23-15-18-36-27(22)23)34-17-14-24-20(2)35-28(30-24)21-10-7-6-8-11-21/h6-8,10-13,15,18,26H,3-5,9,14,16-17,19H2,1-2H3,(H,31,32)
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n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277933
PNG
((S)-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)b...)
Show SMILES CCCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C26H27NO5S/c1-3-13-30-23(26(28)29)16-19-9-10-22(20-12-15-33-24(19)20)31-14-11-21-17(2)32-25(27-21)18-7-5-4-6-8-18/h4-10,12,15,23H,3,11,13-14,16H2,1-2H3,(H,28,29)/t23-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277974
PNG
((S)-2-(cyclopropylmethoxy)-3-(4-(2-(5-methyl-2-phe...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](OCC2CC2)C(O)=O)c2sccc12)-c1ccccc1 |r|
Show InChI InChI=1S/C27H27NO5S/c1-17-22(28-26(33-17)19-5-3-2-4-6-19)11-13-31-23-10-9-20(25-21(23)12-14-34-25)15-24(27(29)30)32-16-18-7-8-18/h2-6,9-10,12,14,18,24H,7-8,11,13,15-16H2,1H3,(H,29,30)/t24-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277900
PNG
((S)-3-(4-(2-(2-(4-isopropylphenyl)-5-methyloxazol-...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccc(cc2)C(C)C)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C27H29NO5S/c1-16(2)18-5-7-19(8-6-18)26-28-22(17(3)33-26)11-13-32-23-10-9-20(15-24(31-4)27(29)30)25-21(23)12-14-34-25/h5-10,12,14,16,24H,11,13,15H2,1-4H3,(H,29,30)/t24-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309469
PNG
((R)-1-((2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6...)
Show SMILES COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)N1C[C@H](C)CC1=O |r|
Show InChI InChI=1S/C20H29N3O3/c1-12-6-20(24)23(10-12)17-11-22-5-4-13-7-18(25-2)19(26-3)8-14(13)16(22)9-15(17)21/h7-8,12,15-17H,4-6,9-11,21H2,1-3H3/t12-,15+,16+,17+/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277975
PNG
((S)-3-(4-(2-(2-(biphenyl-4-yl)-5-methyloxazol-4-yl...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccc(cc2)-c2ccccc2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C31H29NO5S/c1-3-35-28(31(33)34)19-24-13-14-27(25-16-18-38-29(24)25)36-17-15-26-20(2)37-30(32-26)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-14,16,18,28H,3,15,17,19H2,1-2H3,(H,33,34)/t28-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277931
PNG
((S)-3-(4-(2-(2-(3,5-dimethoxyphenyl)-5-methyloxazo...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2cc(OC)cc(OC)c2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C26H27NO7S/c1-15-21(27-25(34-15)17-11-18(30-2)14-19(12-17)31-3)7-9-33-22-6-5-16(13-23(32-4)26(28)29)24-20(22)8-10-35-24/h5-6,8,10-12,14,23H,7,9,13H2,1-4H3,(H,28,29)/t23-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277934
PNG
((S)-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)b...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(O)=O)c2sccc12)-c1ccccc1 |r|
Show InChI InChI=1S/C25H22F3NO5S/c1-15-19(29-23(34-15)16-5-3-2-4-6-16)9-11-32-20-8-7-17(22-18(20)10-12-35-22)13-21(24(30)31)33-14-25(26,27)28/h2-8,10,12,21H,9,11,13-14H2,1H3,(H,30,31)/t21-/m0/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277820
PNG
(2-isobutoxy-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)...)
Show SMILES CC(C)COC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O
Show InChI InChI=1S/C27H29NO5S/c1-17(2)16-32-24(27(29)30)15-20-9-10-23(21-12-14-34-25(20)21)31-13-11-22-18(3)33-26(28-22)19-7-5-4-6-8-19/h4-10,12,14,17,24H,11,13,15-16H2,1-3H3,(H,29,30)
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n/an/a 3n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11592
PNG
(5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,4-difl...)
Show SMILES NCc1c(N)nc(nc1-c1ccc(Cl)cc1Cl)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C17H12Cl2F2N4/c18-9-2-3-10(12(19)6-9)15-11(7-22)16(23)25-17(24-15)8-1-4-13(20)14(21)5-8/h1-6H,7,22H2,(H2,23,24,25)
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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...


Bioorg Med Chem Lett 14: 1491-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.019
BindingDB Entry DOI: 10.7270/Q22B8W7M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309471
PNG
((R)-1-((2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6...)
Show SMILES COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)N1C[C@H](CF)CC1=O |r|
Show InChI InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15-,16-,17-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309463
PNG
((SR, SR, SR)-1-(2-amino-9,10-dimethoxy-2,3,4,6,7,1...)
Show SMILES COc1cc2CCN3CC(C(N)CC3c2cc1OC)N1CC(C)CCC1=O
Show InChI InChI=1S/C21H31N3O3/c1-13-4-5-21(25)24(11-13)18-12-23-7-6-14-8-19(26-2)20(27-3)9-15(14)17(23)10-16(18)22/h8-9,13,16-18H,4-7,10-12,22H2,1-3H3
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n/an/a 3.70n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277819
PNG
(3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzo...)
Show SMILES CCCOC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O
Show InChI InChI=1S/C26H27NO5S/c1-3-13-30-23(26(28)29)16-19-9-10-22(20-12-15-33-24(19)20)31-14-11-21-17(2)32-25(27-21)18-7-5-4-6-8-18/h4-10,12,15,23H,3,11,13-14,16H2,1-2H3,(H,28,29)
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277976
PNG
((S)-2-(cyclopropylmethoxy)-3-(4-(2-(2-(4-isopropyl...)
Show SMILES CC(C)c1ccc(cc1)-c1nc(CCOc2ccc(C[C@H](OCC3CC3)C(O)=O)c3sccc23)c(C)o1 |r|
Show InChI InChI=1S/C30H33NO5S/c1-18(2)21-6-8-22(9-7-21)29-31-25(19(3)36-29)12-14-34-26-11-10-23(28-24(26)13-15-37-28)16-27(30(32)33)35-17-20-4-5-20/h6-11,13,15,18,20,27H,4-5,12,14,16-17H2,1-3H3,(H,32,33)/t27-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309470
PNG
((4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,...)
Show SMILES COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)N1C[C@@H](CF)CC1=O |r|
Show InChI InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1
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n/an/a 6.80n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277861
PNG
(3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)napht...)
Show SMILES CCCOC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccccc12)C(O)=O
Show InChI InChI=1S/C28H29NO5/c1-3-16-32-26(28(30)31)18-21-13-14-25(23-12-8-7-11-22(21)23)33-17-15-24-19(2)34-27(29-24)20-9-5-4-6-10-20/h4-14,26H,3,15-18H2,1-2H3,(H,30,31)
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n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277783
PNG
(2-ethoxy-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)eth...)
Show SMILES CCOC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O
Show InChI InChI=1S/C25H25NO5S/c1-3-29-22(25(27)28)15-18-9-10-21(19-12-14-32-23(18)19)30-13-11-20-16(2)31-24(26-20)17-7-5-4-6-8-17/h4-10,12,14,22H,3,11,13,15H2,1-2H3,(H,27,28)
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n/an/a 7n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277899
PNG
((S)-3-(4-(2-(2-(3,5-dimethylphenyl)-5-methyloxazol...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2cc(C)cc(C)c2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C26H27NO5S/c1-15-11-16(2)13-19(12-15)25-27-21(17(3)32-25)7-9-31-22-6-5-18(14-23(30-4)26(28)29)24-20(22)8-10-33-24/h5-6,8,10-13,23H,7,9,14H2,1-4H3,(H,28,29)/t23-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50278029
PNG
((S)-3-(4-(2-(2-(biphenyl-4-yl)-5-methyloxazol-4-yl...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](OCC(F)(F)F)C(O)=O)c2ccccc12)-c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C33H28F3NO5/c1-21-28(37-31(42-21)24-13-11-23(12-14-24)22-7-3-2-4-8-22)17-18-40-29-16-15-25(26-9-5-6-10-27(26)29)19-30(32(38)39)41-20-33(34,35)36/h2-16,30H,17-20H2,1H3,(H,38,39)/t30-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309464
PNG
((SR, SR, SR)-1-(2-amino-9,10-dimethoxy-2,3,4,6,7,1...)
Show SMILES COc1cc2CCN3CC(C(N)CC3c2cc1OC)N1CC(C)CC1=O
Show InChI InChI=1S/C20H29N3O3/c1-12-6-20(24)23(10-12)17-11-22-5-4-13-7-18(25-2)19(26-3)8-14(13)16(22)9-15(17)21/h7-8,12,15-17H,4-6,9-11,21H2,1-3H3
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n/an/a 9.30n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11578
PNG
(5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-phenylpyr...)
Show SMILES NCc1c(N)nc(nc1-c1ccc(Cl)cc1Cl)-c1ccccc1
Show InChI InChI=1S/C17H14Cl2N4/c18-11-6-7-12(14(19)8-11)15-13(9-20)16(21)23-17(22-15)10-4-2-1-3-5-10/h1-8H,9,20H2,(H2,21,22,23)
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...


Bioorg Med Chem Lett 14: 1491-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.019
BindingDB Entry DOI: 10.7270/Q22B8W7M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309497
PNG
((2S,3S,11bS)-9,10-dimethoxy-3-(4-methylpyridin-2-y...)
Show SMILES COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)c1cc(C)ccn1 |r|
Show InChI InChI=1S/C21H27N3O2/c1-13-4-6-23-18(8-13)16-12-24-7-5-14-9-20(25-2)21(26-3)10-15(14)19(24)11-17(16)22/h4,6,8-10,16-17,19H,5,7,11-12,22H2,1-3H3/t16-,17-,19-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 20: 1106-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.025
BindingDB Entry DOI: 10.7270/Q2SJ1KQ3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50278067
PNG
((S)-2-methoxy-3-(7-(2-(5-methyl-2-phenyloxazol-4-y...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2sccc12)C(O)=O |r|
Show InChI InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)18-11-13-31-22(18)20/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50278068
PNG
((S)-2-ethoxy-3-(7-(2-(5-methyl-2-phenyloxazol-4-yl...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2sccc12)C(O)=O |r|
Show InChI InChI=1S/C25H25NO5S/c1-3-29-22(25(27)28)15-18-9-10-21(23-19(18)12-14-32-23)30-13-11-20-16(2)31-24(26-20)17-7-5-4-6-8-17/h4-10,12,14,22H,3,11,13,15H2,1-2H3,(H,27,28)/t22-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309465
PNG
((SR, SR, SR)-1-(2-amino-9,10-dimethoxy-2,3,4,6,7,1...)
Show SMILES CCC1CN(C2CN3CCc4cc(OC)c(OC)cc4C3CC2N)C(=O)C1
Show InChI InChI=1S/C21H31N3O3/c1-4-13-7-21(25)24(11-13)18-12-23-6-5-14-8-19(26-2)20(27-3)9-15(14)17(23)10-16(18)22/h8-9,13,16-18H,4-7,10-12,22H2,1-3H3
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n/an/a 13n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309468
PNG
((S)-1-((2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6...)
Show SMILES COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)N1C[C@@H](C)CC1=O |r|
Show InChI InChI=1S/C20H29N3O3/c1-12-6-20(24)23(10-12)17-11-22-5-4-13-7-18(25-2)19(26-3)8-14(13)16(22)9-15(17)21/h7-8,12,15-17H,4-6,9-11,21H2,1-3H3/t12-,15-,16-,17-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277973
PNG
((S)-2-ethoxy-3-(4-(2-(5-methyl-2-(4-(trifluorometh...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccc(cc2)C(F)(F)F)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C26H24F3NO5S/c1-3-33-22(25(31)32)14-17-6-9-21(19-11-13-36-23(17)19)34-12-10-20-15(2)35-24(30-20)16-4-7-18(8-5-16)26(27,28)29/h4-9,11,13,22H,3,10,12,14H2,1-2H3,(H,31,32)/t22-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277897
PNG
((2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxaz...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309462
PNG
((SR, SR, SR)-1-(2-amino-9,10-dimethoxy-2,3,4,6,7,1...)
Show SMILES COc1cc2CCN3CC(C(N)CC3c2cc1OC)N1CCC(C)CC1=O
Show InChI InChI=1S/C21H31N3O3/c1-13-4-7-24(21(25)8-13)18-12-23-6-5-14-9-19(26-2)20(27-3)10-15(14)17(23)11-16(18)22/h9-10,13,16-18H,4-8,11-12,22H2,1-3H3
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n/an/a 19n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309497
PNG
((2S,3S,11bS)-9,10-dimethoxy-3-(4-methylpyridin-2-y...)
Show SMILES COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)c1cc(C)ccn1 |r|
Show InChI InChI=1S/C21H27N3O2/c1-13-4-6-23-18(8-13)16-12-24-7-5-14-9-20(25-2)21(26-3)10-15(14)19(24)11-17(16)22/h4,6,8-10,16-17,19H,5,7,11-12,22H2,1-3H3/t16-,17-,19-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 20: 1106-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.025
BindingDB Entry DOI: 10.7270/Q2SJ1KQ3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50277974
PNG
((S)-2-(cyclopropylmethoxy)-3-(4-(2-(5-methyl-2-phe...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](OCC2CC2)C(O)=O)c2sccc12)-c1ccccc1 |r|
Show InChI InChI=1S/C27H27NO5S/c1-17-22(28-26(33-17)19-5-3-2-4-6-19)11-13-31-23-10-9-20(25-21(23)12-14-34-25)15-24(27(29)30)32-16-18-7-8-18/h2-6,9-10,12,14,18,24H,7-8,11,13,15-16H2,1H3,(H,29,30)/t24-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277932
PNG
((S)-2-ethoxy-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C25H25NO5S/c1-3-29-22(25(27)28)15-18-9-10-21(19-12-14-32-23(18)19)30-13-11-20-16(2)31-24(26-20)17-7-5-4-6-8-17/h4-10,12,14,22H,3,11,13,15H2,1-2H3,(H,27,28)/t22-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50277783
PNG
(2-ethoxy-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)eth...)
Show SMILES CCOC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O
Show InChI InChI=1S/C25H25NO5S/c1-3-29-22(25(27)28)15-18-9-10-21(19-12-14-32-23(18)19)30-13-11-20-16(2)31-24(26-20)17-7-5-4-6-8-17/h4-10,12,14,22H,3,11,13,15H2,1-2H3,(H,27,28)
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n/an/a 22n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309455
PNG
(1-((2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)N1CCCCC1=O |r|
Show InChI InChI=1S/C20H29N3O3/c1-25-18-9-13-6-8-22-12-17(23-7-4-3-5-20(23)24)15(21)11-16(22)14(13)10-19(18)26-2/h9-10,15-17H,3-8,11-12,21H2,1-2H3/t15-,16-,17-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277898
PNG
((S)-2-methoxy-3-(4-(2-(5-methyl-2-(4-(trifluoromet...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccc(cc2)C(F)(F)F)c2ccsc12)C(O)=O |r|
Show InChI InChI=1S/C25H22F3NO5S/c1-14-19(29-23(34-14)15-3-6-17(7-4-15)25(26,27)28)9-11-33-20-8-5-16(13-21(32-2)24(30)31)22-18(20)10-12-35-22/h3-8,10,12,21H,9,11,13H2,1-2H3,(H,30,31)/t21-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50278028
PNG
((S)-2-ethoxy-3-(4-(2-(5-methyl-2-(4-(trifluorometh...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccc(cc2)C(F)(F)F)c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C28H26F3NO5/c1-3-35-25(27(33)34)16-19-10-13-24(22-7-5-4-6-21(19)22)36-15-14-23-17(2)37-26(32-23)18-8-11-20(12-9-18)28(29,30)31/h4-13,25H,3,14-16H2,1-2H3,(H,33,34)/t25-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50278067
PNG
((S)-2-methoxy-3-(7-(2-(5-methyl-2-phenyloxazol-4-y...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2sccc12)C(O)=O |r|
Show InChI InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)18-11-13-31-22(18)20/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50277782
PNG
(2-methoxy-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)et...)
Show SMILES COC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O
Show InChI InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)
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n/an/a 28n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50277860
PNG
(2-ethoxy-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)eth...)
Show SMILES CCOC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccccc12)C(O)=O
Show InChI InChI=1S/C27H27NO5/c1-3-31-25(27(29)30)17-20-13-14-24(22-12-8-7-11-21(20)22)32-16-15-23-18(2)33-26(28-23)19-9-5-4-6-10-19/h4-14,25H,3,15-17H2,1-2H3,(H,29,30)
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n/an/a 30n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50309454
PNG
((SR, SR, SR)-1-(2-amino-9,10-dimethoxy-2,3,4,6,7,1...)
Show SMILES COc1cc2CCN3CC(C(N)CC3c2cc1OC)N1CCCCC1=O
Show InChI InChI=1S/C20H29N3O3/c1-25-18-9-13-6-8-22-12-17(23-7-4-3-5-20(23)24)15(21)11-16(22)14(13)10-19(18)26-2/h9-10,15-17H,3-8,11-12,21H2,1-2H3
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n/an/a 30n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50278027
PNG
((S)-2-ethoxy-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl...)
Show SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C27H27NO5/c1-3-31-25(27(29)30)17-20-13-14-24(22-12-8-7-11-21(20)22)32-16-15-23-18(2)33-26(28-23)19-9-5-4-6-10-19/h4-14,25H,3,15-17H2,1-2H3,(H,29,30)/t25-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.036
BindingDB Entry DOI: 10.7270/Q2QC03C3
More data for this
Ligand-Target Pair
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