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Compile Data Set for Download or QSAR

Found 687 hits with Last Name = 'mathvink' and Initial = 'rj'   
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))
BDBM11151
PNG
((1S,2S)-1-(dimethylcarbamoyl)-3-(3-fluoroazetidin-...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC(F)C1)c1ccc(cc1)-c1ccc2ncnn2c1 |r|
Show InChI InChI=1S/C21H23FN6O2/c1-26(2)20(29)18(19(23)21(30)27-10-16(22)11-27)14-5-3-13(4-6-14)15-7-8-17-24-12-25-28(17)9-15/h3-9,12,16,18-19H,10-11,23H2,1-2H3/p+1/t18-,19-/m0/s1
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n/an/a 2.70n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11143
PNG
((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2nncn2c1 |r|
Show InChI InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-26-25-13-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/p+1/t17-,19-,20-/m0/s1
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n/an/a 4.10n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11144
PNG
((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2ncnn2c1 |r|
Show InChI InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/p+1/t17-,19-,20-/m0/s1
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n/an/a 4.30n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11152
PNG
((1S,2S)-1-(dimethylcarbamoyl)-3-oxo-3-(pyrrolidin-...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CCCC1)c1ccc(cc1)-c1ccc2ncnn2c1 |r|
Show InChI InChI=1S/C22H26N6O2/c1-26(2)21(29)19(20(23)22(30)27-11-3-4-12-27)16-7-5-15(6-8-16)17-9-10-18-24-14-25-28(18)13-17/h5-10,13-14,19-20H,3-4,11-12,23H2,1-2H3/p+1/t19-,20-/m0/s1
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Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11145
PNG
((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccn2ncnc2c1 |r|
Show InChI InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-9-8-17(23)12-28)15-5-3-14(4-6-15)16-7-10-29-18(11-16)25-13-26-29/h3-7,10-11,13,17,19-20H,8-9,12,24H2,1-2H3/p+1/t17-,19-,20-/m0/s1
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Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50222484
PNG
((3R)-1-(4-(4-fluorobenzyl)-1-methyl-2-(trifluorome...)
Show SMILES Cn1c2CCN(C(Cc3ccc(F)cc3)c2nc1C(F)(F)F)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |w:6.6|
Show InChI InChI=1S/C25H23F7N4O/c1-35-20-6-7-36(22(37)11-16(33)9-14-10-18(28)19(29)12-17(14)27)21(8-13-2-4-15(26)5-3-13)23(20)34-24(35)25(30,31)32/h2-5,10,12,16,21H,6-9,11,33H2,1H3/t16-,21?/m1/s1
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n/an/a 5.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 5853-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.030
BindingDB Entry DOI: 10.7270/Q2T72J8F
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11154
PNG
((2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethy...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CCC(F)(F)C1)c1ccc(cc1)-c1ccn2ncnc2c1 |r|
Show InChI InChI=1S/C22H24F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-8-22(23,24)12-29)15-5-3-14(4-6-15)16-7-9-30-17(11-16)26-13-27-30/h3-7,9,11,13,18-19H,8,10,12,25H2,1-2H3/p+1/t18-,19-/m0/s1
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Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11153
PNG
((2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethy...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CCC(F)(F)C1)c1ccc(cc1)-c1ccc2ncnn2c1 |r|
Show InChI InChI=1S/C22H24F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h3-8,11,13,18-19H,9-10,12,25H2,1-2H3/p+1/t18-,19-/m0/s1
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Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50070125
PNG
(CHEMBL276659 | N-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy...)
Show SMILES O[C@@H](CNCCc1ccc(NC(=O)c2ccccc2)cc1)COc1ccc(O)cc1
Show InChI InChI=1S/C24H26N2O4/c27-21-10-12-23(13-11-21)30-17-22(28)16-25-15-14-18-6-8-20(9-7-18)26-24(29)19-4-2-1-3-5-19/h1-13,22,25,27-28H,14-17H2,(H,26,29)/t22-/m0/s1
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n/an/a 6.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11155
PNG
((2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethy...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CCC(F)(F)C1)c1ccc(cc1)-c1ccn2nccc2n1 |r|
Show InChI InChI=1S/C22H24F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-12-9-22(23,24)13-29)15-5-3-14(4-6-15)16-8-11-30-17(27-16)7-10-26-30/h3-8,10-11,18-19H,9,12-13,25H2,1-2H3/p+1/t18-,19-/m0/s1
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n/an/a 7.5n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11146
PNG
((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccn2nccc2n1 |r|
Show InChI InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-8-16(23)13-28)15-5-3-14(4-6-15)17-9-12-29-18(26-17)7-10-25-29/h3-7,9-10,12,16,19-20H,8,11,13,24H2,1-2H3/p+1/t16-,19-,20-/m0/s1
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Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11141
PNG
((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc(=O)n(C)c1 |r|
Show InChI InChI=1S/C22H27FN4O3/c1-25(2)21(29)19(20(24)22(30)27-11-10-17(23)13-27)15-6-4-14(5-7-15)16-8-9-18(28)26(3)12-16/h4-9,12,17,19-20H,10-11,13,24H2,1-3H3/p+1/t17-,19-,20-/m0/s1
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Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11665
PNG
(N-(4-{5-[(2S,3S)-3-amino-4-oxo-4-(pyrrolidin-1-yl)...)
Show SMILES C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(NS(C)(=O)=O)cc1Cl |r|
Show InChI InChI=1S/C17H22ClN5O4S/c1-10(14(19)17(24)23-7-3-4-8-23)16-20-15(21-27-16)12-6-5-11(9-13(12)18)22-28(2,25)26/h5-6,9-10,14,22H,3-4,7-8,19H2,1-2H3/t10-,14-/m0/s1
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Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 16: 5373-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q2JD4V0K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50222470
PNG
((3R)-3-amino-1-(4-benzyl-1-methyl-2-(trifluorometh...)
Show SMILES Cn1c2CCN(C(Cc3ccccc3)c2nc1C(F)(F)F)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |w:6.6|
Show InChI InChI=1S/C25H24F6N4O/c1-34-20-7-8-35(22(36)12-16(32)10-15-11-18(27)19(28)13-17(15)26)21(9-14-5-3-2-4-6-14)23(20)33-24(34)25(29,30)31/h2-6,11,13,16,21H,7-10,12,32H2,1H3/t16-,21?/m1/s1
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n/an/a 8.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 5853-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.030
BindingDB Entry DOI: 10.7270/Q2T72J8F
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11149
PNG
((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2ncnn2c1C |r|
Show InChI InChI=1S/C23H27FN6O2/c1-14-18(8-9-19-26-13-27-30(14)19)15-4-6-16(7-5-15)20(22(31)28(2)3)21(25)23(32)29-11-10-17(24)12-29/h4-9,13,17,20-21H,10-12,25H2,1-3H3/p+1/t17-,20-,21-/m0/s1
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n/an/a 8.60n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50070149
PNG
(4-((3S)-3-{[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)pro...)
Show SMILES C[C@@H](CCc1ccc(O)cc1)NC[C@H](O)COc1ccc(O)cc1
Show InChI InChI=1S/C19H25NO4/c1-14(2-3-15-4-6-16(21)7-5-15)20-12-18(23)13-24-19-10-8-17(22)9-11-19/h4-11,14,18,20-23H,2-3,12-13H2,1H3/t14-,18-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50070138
PNG
(4-{(S)-2-Hydroxy-3-[(S)-3-(4-methoxy-phenyl)-1-met...)
Show SMILES COc1ccc(CC[C@H](C)NC[C@H](O)COc2ccc(O)cc2)cc1
Show InChI InChI=1S/C20H27NO4/c1-15(3-4-16-5-9-19(24-2)10-6-16)21-13-18(23)14-25-20-11-7-17(22)8-12-20/h5-12,15,18,21-23H,3-4,13-14H2,1-2H3/t15-,18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50070140
PNG
(CHEMBL13102 | N-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy-...)
Show SMILES CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
Show InChI InChI=1S/C19H24N2O4/c1-14(22)21-16-4-2-15(3-5-16)10-11-20-12-18(24)13-25-19-8-6-17(23)7-9-19/h2-9,18,20,23-24H,10-13H2,1H3,(H,21,22)/t18-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11140
PNG
((1S,2S)-1-(dimethylcarbamoyl)-1-[4-(4-fluorophenyl...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C22H25F2N3O2/c1-26(2)21(28)19(20(25)22(29)27-12-11-18(24)13-27)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h3-10,18-20H,11-13,25H2,1-2H3/p+1/t18-,19-,20-/m0/s1
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n/an/a 12n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11147
PNG
((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2nccn2n1 |r|
Show InChI InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-9-16(23)13-28)15-5-3-14(4-6-15)17-7-8-18-25-10-12-29(18)26-17/h3-8,10,12,16,19-20H,9,11,13,24H2,1-2H3/p+1/t16-,19-,20-/m0/s1
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n/an/a 13n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11142
PNG
((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2nccn2c1 |r|
Show InChI InChI=1S/C23H26FN5O2/c1-27(2)22(30)20(21(25)23(31)29-11-9-18(24)14-29)16-5-3-15(4-6-16)17-7-8-19-26-10-12-28(19)13-17/h3-8,10,12-13,18,20-21H,9,11,14,25H2,1-2H3/p+1/t18-,20-,21-/m0/s1
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n/an/a 13n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11677
PNG
((2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,...)
Show SMILES CC(C)C[C@@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1nc(no1)-c1ccc(cc1Cl)S(C)(=O)=O |r|
Show InChI InChI=1S/C20H26ClFN4O4S/c1-11(2)8-15(17(23)20(27)26-7-6-12(22)10-26)19-24-18(25-30-19)14-5-4-13(9-16(14)21)31(3,28)29/h4-5,9,11-12,15,17H,6-8,10,23H2,1-3H3/p+1/t12-,15-,17-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 16: 5373-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q2JD4V0K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11676
PNG
((2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,...)
Show SMILES CS(=O)(=O)c1ccc(-c2noc(n2)[C@@H](CC2CC2)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)c(Cl)c1 |r|
Show InChI InChI=1S/C20H24ClFN4O4S/c1-31(28,29)13-4-5-14(16(21)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(22)10-26/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3/p+1/t12-,15-,17-/m0/s1
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Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 16: 5373-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q2JD4V0K
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50070149
PNG
(4-((3S)-3-{[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)pro...)
Show SMILES C[C@@H](CCc1ccc(O)cc1)NC[C@H](O)COc1ccc(O)cc1
Show InChI InChI=1S/C19H25NO4/c1-14(2-3-15-4-6-16(21)7-5-15)20-12-18(23)13-24-19-10-8-17(22)9-11-19/h4-11,14,18,20-23H,2-3,12-13H2,1H3/t14-,18-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50070142
PNG
(4-{(S)-2-Hydroxy-3-[3-(4-methoxy-phenyl)-propylami...)
Show SMILES COc1ccc(CCCNC[C@H](O)COc2ccc(O)cc2)cc1
Show InChI InChI=1S/C19H25NO4/c1-23-18-8-4-15(5-9-18)3-2-12-20-13-17(22)14-24-19-10-6-16(21)7-11-19/h4-11,17,20-22H,2-3,12-14H2,1H3/t17-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for agonist activity against cloned human beta-1 adrenergic receptor


Bioorg Med Chem Lett 8: 1101-6 (1999)


BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11666
PNG
((2S,3S)-2-amino-3-[3-(2-chloro-4-methanesulfonylph...)
Show SMILES C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1Cl)S(C)(=O)=O |r|
Show InChI InChI=1S/C17H21ClN4O4S/c1-10(14(19)17(23)22-7-3-4-8-22)16-20-15(21-26-16)12-6-5-11(9-13(12)18)27(2,24)25/h5-6,9-10,14H,3-4,7-8,19H2,1-2H3/t10-,14-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 16: 5373-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q2JD4V0K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11673
PNG
((2S,3S)-3-[3-(2-chloro-4-methanesulfonamidophenyl)...)
Show SMILES C[C@@H]([C@H]([NH3+])C(=O)N1CC[C@@H](F)C1)c1nc(no1)-c1ccc(NS(C)(=O)=O)cc1Cl |r|
Show InChI InChI=1S/C17H21ClFN5O4S/c1-9(14(20)17(25)24-6-5-10(19)8-24)16-21-15(22-28-16)12-4-3-11(7-13(12)18)23-29(2,26)27/h3-4,7,9-10,14,23H,5-6,8,20H2,1-2H3/p+1/t9-,10+,14-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 16: 5373-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q2JD4V0K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11672
PNG
((2S,3S)-3-[3-(2-chloro-4-methanesulfonamidophenyl)...)
Show SMILES C[C@@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1nc(no1)-c1ccc(NS(C)(=O)=O)cc1Cl |r|
Show InChI InChI=1S/C17H21ClFN5O4S/c1-9(14(20)17(25)24-6-5-10(19)8-24)16-21-15(22-28-16)12-4-3-11(7-13(12)18)23-29(2,26)27/h3-4,7,9-10,14,23H,5-6,8,20H2,1-2H3/p+1/t9-,10-,14-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 16: 5373-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q2JD4V0K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11681
PNG
((2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methanesulf...)
Show SMILES CS(=O)(=O)c1ccc(-c2noc(n2)[C@@H](CC2CC2)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)c(F)c1 |r|
Show InChI InChI=1S/C20H24F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3/p+1/t12-,15-,17-/m0/s1
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Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 16: 5373-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q2JD4V0K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11674
PNG
((2S,3S)-3-[3-(2-chloro-4-methanesulfonamidophenyl)...)
Show SMILES C[C@@H]([C@H]([NH3+])C(=O)N1CCC(F)(F)C1)c1nc(no1)-c1ccc(NS(C)(=O)=O)cc1Cl |r|
Show InChI InChI=1S/C17H20ClF2N5O4S/c1-9(13(21)16(26)25-6-5-17(19,20)8-25)15-22-14(23-29-15)11-4-3-10(7-12(11)18)24-30(2,27)28/h3-4,7,9,13,24H,5-6,8,21H2,1-2H3/p+1/t9-,13-/m0/s1
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Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 16: 5373-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q2JD4V0K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50070138
PNG
(4-{(S)-2-Hydroxy-3-[(S)-3-(4-methoxy-phenyl)-1-met...)
Show SMILES COc1ccc(CC[C@H](C)NC[C@H](O)COc2ccc(O)cc2)cc1
Show InChI InChI=1S/C20H27NO4/c1-15(3-4-16-5-9-19(24-2)10-6-16)21-13-18(23)14-25-20-11-7-17(22)8-12-20/h5-12,15,18,21-23H,3-4,13-14H2,1-2H3/t15-,18-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50091786
PNG
(4-[4-(3,4-Difluoro-phenyl)-thiazol-2-yl]-N-{4-[2-(...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(F)c(F)c2)cc1)c1cccnc1
Show InChI InChI=1S/C30H26F2N4O3S2/c31-26-12-7-22(16-27(26)32)28-19-40-30(35-28)21-5-10-25(11-6-21)41(38,39)36-24-8-3-20(4-9-24)13-15-34-18-29(37)23-2-1-14-33-17-23/h1-12,14,16-17,19,29,34,36-37H,13,15,18H2/t29-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor


J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50070150
PNG
(CHEMBL13079 | N-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)Cc2ccccc2)cc1)COc1ccc(O)cc1
Show InChI InChI=1S/C24H28N2O5S/c27-22-10-12-24(13-11-22)31-17-23(28)16-25-15-14-19-6-8-21(9-7-19)26-32(29,30)18-20-4-2-1-3-5-20/h1-13,23,25-28H,14-18H2/t23-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11148
PNG
((1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrr...)
Show SMILES CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc2nc(C)nn2c1 |r|
Show InChI InChI=1S/C23H27FN6O2/c1-14-26-19-9-8-17(12-30(19)27-14)15-4-6-16(7-5-15)20(22(31)28(2)3)21(25)23(32)29-11-10-18(24)13-29/h4-9,12,18,20-21H,10-11,13,25H2,1-3H3/p+1/t18-,20-,21-/m0/s1
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Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


J Med Chem 49: 3614-27 (2006)


Article DOI: 10.1021/jm060015t
BindingDB Entry DOI: 10.7270/Q2N87807
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50070140
PNG
(CHEMBL13102 | N-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy-...)
Show SMILES CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
Show InChI InChI=1S/C19H24N2O4/c1-14(22)21-16-4-2-15(3-5-16)10-11-20-12-18(24)13-25-19-8-6-17(23)7-9-19/h2-9,18,20,23-24H,10-13H2,1H3,(H,21,22)/t18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50071296
PNG
(CHEMBL64201 | N-(4-{2-[(S)-3-(6-Amino-pyridin-3-yl...)
Show SMILES Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)cn1
Show InChI InChI=1S/C22H25IN4O4S/c23-17-3-8-21(9-4-17)32(29,30)27-18-5-1-16(2-6-18)11-12-25-13-19(28)15-31-20-7-10-22(24)26-14-20/h1-10,14,19,25,27-28H,11-13,15H2,(H2,24,26)/t19-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for its agonist activity and the binding affinity against human Beta-2 adrenergic receptor in membranes from chinese hamster ovary cell


Bioorg Med Chem Lett 8: 2111-6 (1999)


BindingDB Entry DOI: 10.7270/Q2H41QKB
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50092646
PNG
(CHEMBL331744 | N-{4-[2-(2-Hydroxy-2-pyridin-3-yl-e...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(OC(F)(F)F)cc2)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O4S2/c32-31(33,34)42-26-11-5-22(6-12-26)28-20-43-30(37-28)23-7-13-27(14-8-23)44(40,41)38-25-9-3-21(4-10-25)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]-...


J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11680
PNG
((2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1...)
Show SMILES Cc1cc(ccc1-c1noc(n1)[C@@H](CC1CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H27FN4O4S/c1-12-9-15(31(2,28)29)5-6-16(12)19-24-20(30-25-19)17(10-13-3-4-13)18(23)21(27)26-8-7-14(22)11-26/h5-6,9,13-14,17-18H,3-4,7-8,10-11,23H2,1-2H3/p+1/t14-,17-,18-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 16: 5373-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q2JD4V0K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11675
PNG
((2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,...)
Show SMILES C[C@@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1nc(no1)-c1ccc(cc1Cl)S(C)(=O)=O |r|
Show InChI InChI=1S/C17H20ClFN4O4S/c1-9(14(20)17(24)23-6-5-10(19)8-23)16-21-15(22-27-16)12-4-3-11(7-13(12)18)28(2,25)26/h3-4,7,9-10,14H,5-6,8,20H2,1-2H3/p+1/t9-,10-,14-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 16: 5373-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q2JD4V0K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50078799
PNG
(1-[5-(3-cyclopentylpropyl)-1,2,4-oxadiazol-3-yl]-N...)
Show SMILES O=S(=O)(Nc1ccccc1)c1ccc2N(CCc2c1)c1noc(CCCC2CCCC2)n1
Show InChI InChI=1S/C24H28N4O3S/c29-32(30,27-20-10-2-1-3-11-20)21-13-14-22-19(17-21)15-16-28(22)24-25-23(31-26-24)12-6-9-18-7-4-5-8-18/h1-3,10-11,13-14,17-18,27H,4-9,12,15-16H2
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n/an/a 42n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]-iodocyanopindolol as radioligand to stimulate increase in cAMP...


Bioorg Med Chem Lett 9: 1869-74 (1999)


BindingDB Entry DOI: 10.7270/Q2FN15D1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11667
PNG
((2S,3S)-2-amino-3-[3-(2-fluoro-4-methanesulfonylph...)
Show SMILES C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1F)S(C)(=O)=O |r|
Show InChI InChI=1S/C17H21FN4O4S/c1-10(14(19)17(23)22-7-3-4-8-22)16-20-15(21-26-16)12-6-5-11(9-13(12)18)27(2,24)25/h5-6,9-10,14H,3-4,7-8,19H2,1-2H3/t10-,14-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 16: 5373-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q2JD4V0K
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50222485
PNG
((3R)-3-amino-1-(1,4-dimethyl-2-(trifluoromethyl)-6...)
Show SMILES CC1N(CCc2c1nc(n2C)C(F)(F)F)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |w:1.0|
Show InChI InChI=1S/C19H20F6N4O/c1-9-17-15(28(2)18(27-17)19(23,24)25)3-4-29(9)16(30)7-11(26)5-10-6-13(21)14(22)8-12(10)20/h6,8-9,11H,3-5,7,26H2,1-2H3/t9?,11-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 5853-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.030
BindingDB Entry DOI: 10.7270/Q2T72J8F
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50092645
PNG
((R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(cc2)-c2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1)c1cccnc1
Show InChI InChI=1S/C31H27F3N4O3S2/c32-31(33,34)25-9-5-22(6-10-25)28-20-42-30(37-28)23-7-13-27(14-8-23)43(40,41)38-26-11-3-21(4-12-26)15-17-36-19-29(39)24-2-1-16-35-18-24/h1-14,16,18,20,29,36,38-39H,15,17,19H2/t29-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) cells expressing human beta-3 receptor


J Med Chem 43: 3832-6 (2000)


BindingDB Entry DOI: 10.7270/Q2057F5M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50071291
PNG
(CHEMBL442172 | N-{4-[2-((S)-2-Hydroxy-3-phenoxy-pr...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1)COc1ccccc1
Show InChI InChI=1S/C23H25IN2O4S/c24-19-8-12-23(13-9-19)31(28,29)26-20-10-6-18(7-11-20)14-15-25-16-21(27)17-30-22-4-2-1-3-5-22/h1-13,21,25-27H,14-17H2/t21-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for its agonist activity and the binding affinity against human Beta-2 adrenergic receptor in membranes from chinese hamster ovary cell


Bioorg Med Chem Lett 8: 2111-6 (1999)


BindingDB Entry DOI: 10.7270/Q2H41QKB
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50222477
PNG
((3R)-3-amino-1-(1-methyl-4-(trifluoromethyl)-6,7-d...)
Show SMILES Cn1cnc2C(N(CCc12)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(F)(F)F |w:5.27|
Show InChI InChI=1S/C18H18F6N4O/c1-27-8-26-16-14(27)2-3-28(17(16)18(22,23)24)15(29)6-10(25)4-9-5-12(20)13(21)7-11(9)19/h5,7-8,10,17H,2-4,6,25H2,1H3/t10-,17?/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 5853-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.030
BindingDB Entry DOI: 10.7270/Q2T72J8F
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11679
PNG
((2S,3S)-4-cyclopropyl-1-[(3S)-3-fluoropyrrolidin-1...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1noc(n1)[C@@H](CC1CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 |r|
Show InChI InChI=1S/C20H25FN4O4S/c1-30(27,28)15-6-4-13(5-7-15)18-23-19(29-24-18)16(10-12-2-3-12)17(22)20(26)25-9-8-14(21)11-25/h4-7,12,14,16-17H,2-3,8-11,22H2,1H3/p+1/t14-,16-,17-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 16: 5373-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q2JD4V0K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50078801
PNG
(1-(5-hexyl-1,2,4-oxadiazol-3-yl)-N-phenyl-2,3-dihy...)
Show SMILES CCCCCCc1nc(no1)N1CCc2cc(ccc12)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C22H26N4O3S/c1-2-3-4-8-11-21-23-22(24-29-21)26-15-14-17-16-19(12-13-20(17)26)30(27,28)25-18-9-6-5-7-10-18/h5-7,9-10,12-13,16,25H,2-4,8,11,14-15H2,1H3
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n/an/a 52n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]-iodocyanopindolol as radioligand to stimulate increase in cAMP...


Bioorg Med Chem Lett 9: 1869-74 (1999)


BindingDB Entry DOI: 10.7270/Q2FN15D1
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50070135
PNG
(CHEMBL13238 | Propane-2-sulfonic acid (4-{2-[(S)-2...)
Show SMILES CC(C)S(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
Show InChI InChI=1S/C20H28N2O5S/c1-15(2)28(25,26)22-17-5-3-16(4-6-17)11-12-21-13-19(24)14-27-20-9-7-18(23)8-10-20/h3-10,15,19,21-24H,11-14H2,1-2H3/t19-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50222468
PNG
((3R)-3-amino-1-(4-ethyl-1-methyl-2-(trifluoromethy...)
Show SMILES CCC1N(CCc2c1nc(n2C)C(F)(F)F)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |w:2.1|
Show InChI InChI=1S/C20H22F6N4O/c1-3-15-18-16(29(2)19(28-18)20(24,25)26)4-5-30(15)17(31)8-11(27)6-10-7-13(22)14(23)9-12(10)21/h7,9,11,15H,3-6,8,27H2,1-2H3/t11-,15?/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 5853-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.030
BindingDB Entry DOI: 10.7270/Q2T72J8F
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50070150
PNG
(CHEMBL13079 | N-(4-{2-[(S)-2-Hydroxy-3-(4-hydroxy-...)
Show SMILES O[C@@H](CNCCc1ccc(NS(=O)(=O)Cc2ccccc2)cc1)COc1ccc(O)cc1
Show InChI InChI=1S/C24H28N2O5S/c27-22-10-12-24(13-11-22)31-17-23(28)16-25-15-14-19-6-8-21(9-7-19)26-32(29,30)18-20-4-2-1-3-5-20/h1-13,23,25-28H,14-18H2/t23-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity against cloned human beta-1 adrenergic receptor from CHO cells using [125I]-iodocyanopindolol as the radioligand


Bioorg Med Chem Lett 8: 1101-6 (1999)


BindingDB Entry DOI: 10.7270/Q2VM4BDM
More data for this
Ligand-Target Pair
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