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Compile Data Set for Download or QSAR

Found 437 hits with Last Name = 'park' and Initial = 'yj'   
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
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM33932
PNG
(4-(3H-1,3-benzothiazol-2-ylidene)-1-cyclohexa-2,5-...)
Show SMILES Oc1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H
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567n/an/an/an/an/an/an/an/a



Pusan National University

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase at 1.25 uM by Lineweaver-burk plot analysis


Bioorg Med Chem Lett 21: 2445-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.064
BindingDB Entry DOI: 10.7270/Q2PN95XZ
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50339940
PNG
(4-(Benzo[d]thiazol-2-yl)benzene-1,3-diol | CHEMBL1...)
Show SMILES Oc1ccc(-c2nc3ccccc3s2)c(O)c1
Show InChI InChI=1S/C13H9NO2S/c15-8-5-6-9(11(16)7-8)13-14-10-3-1-2-4-12(10)17-13/h1-7,15-16H
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673n/an/an/an/an/an/an/an/a



Pusan National University

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase at 1.25 uM by Lineweaver-burk plot analysis


Bioorg Med Chem Lett 21: 2445-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.064
BindingDB Entry DOI: 10.7270/Q2PN95XZ
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM33932
PNG
(4-(3H-1,3-benzothiazol-2-ylidene)-1-cyclohexa-2,5-...)
Show SMILES Oc1ccc(cc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H
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1.70E+3n/an/an/an/an/an/an/an/a



Pusan National University

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase at 20 uM by Lineweaver-burk plot analysis


Bioorg Med Chem Lett 21: 2445-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.064
BindingDB Entry DOI: 10.7270/Q2PN95XZ
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50339940
PNG
(4-(Benzo[d]thiazol-2-yl)benzene-1,3-diol | CHEMBL1...)
Show SMILES Oc1ccc(-c2nc3ccccc3s2)c(O)c1
Show InChI InChI=1S/C13H9NO2S/c15-8-5-6-9(11(16)7-8)13-14-10-3-1-2-4-12(10)17-13/h1-7,15-16H
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7.70E+3n/an/an/an/an/an/an/an/a



Pusan National University

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase at 20 uM by Lineweaver-burk plot analysis


Bioorg Med Chem Lett 21: 2445-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.064
BindingDB Entry DOI: 10.7270/Q2PN95XZ
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50144751
PNG
((S)-2-({((S)-1-Benzenesulfonyl-azetidin-2-yl)-[(Z)...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NS(C)(=O)=O)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18|
Show InChI InChI=1S/C28H31N3O8S2/c1-38-24-10-7-11-25(39-2)26(24)20-14-12-19(13-15-20)18-22(28(32)33)29-27(30-40(3,34)35)23-16-17-31(23)41(36,37)21-8-5-4-6-9-21/h4-15,22-23H,16-18H2,1-3H3,(H,29,30)(H,32,33)/t22-,23-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
More data for this
Ligand-Target Pair
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))
BDBM11524
PNG
((2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{...)
Show SMILES C[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1cccc(c1)-c1nc(=O)o[nH]1 |r|
Show InChI InChI=1S/C22H23FN4O3/c1-13(19(24)21(28)27-10-9-18(23)12-27)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-25-22(29)30-26-20/h2-8,11,13,18-19H,9-10,12,24H2,1H3,(H,25,26,29)/p+1/t13-,18-,19-/m0/s1
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n/an/a 3n/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 15: 2533-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2K935SH
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
Integrin α4β7


(Homo sapiens (Human))
BDBM50144755
PNG
((2S)-2-[(Z)-{[(2S)-1-(benzenesulfonyl)azetidin-2-y...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NC#N)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18|
Show InChI InChI=1S/C28H28N4O6S/c1-37-24-9-6-10-25(38-2)26(24)20-13-11-19(12-14-20)17-22(28(33)34)31-27(30-18-29)23-15-16-32(23)39(35,36)21-7-4-3-5-8-21/h3-14,22-23H,15-17H2,1-2H3,(H,30,31)(H,33,34)/t22-,23-/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
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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n/an/a 5.20n/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))
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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n/an/a 5.30n/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))
BDBM11523
PNG
((2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{...)
Show SMILES C[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C21H23FN6O/c1-13(19(23)21(29)28-10-9-18(22)12-28)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-24-26-27-25-20/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H,24,25,26,27)/p+1/t13-,18-,19-/m0/s1
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n/an/a 6n/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 15: 2533-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2K935SH
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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n/an/a 6.30n/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))
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))
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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n/an/a 8n/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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n/an/a 8n/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))
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
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50339940
PNG
(4-(Benzo[d]thiazol-2-yl)benzene-1,3-diol | CHEMBL1...)
Show SMILES Oc1ccc(-c2nc3ccccc3s2)c(O)c1
Show InChI InChI=1S/C13H9NO2S/c15-8-5-6-9(11(16)7-8)13-14-10-3-1-2-4-12(10)17-13/h1-7,15-16H
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n/an/a 10n/an/an/an/an/an/a



Pusan National University

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase using L-tyrosine as a substrate


Bioorg Med Chem Lett 21: 2445-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.064
BindingDB Entry DOI: 10.7270/Q2PN95XZ
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50105397
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C27H26Cl2N2O7S/c1-37-23-4-3-5-24(38-2)25(23)17-8-6-16(7-9-17)12-21(27(33)34)30-26(32)22-10-11-31(22)39(35,36)20-14-18(28)13-19(29)15-20/h3-9,13-15,21-22H,10-12H2,1-2H3,(H,30,32)(H,33,34)/t21-,22-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
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
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334828
PNG
(CHEMBL1643160 | N-(4-(5-cyano-7-methylbenzo[d]oxaz...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2cccc(c2)C(F)(F)F)cc1)C#N
Show InChI InChI=1S/C28H24F3N5O2/c1-18-13-19(16-32)14-24-26(18)38-27(34-24)20-5-7-22(8-6-20)33-25(37)17-35-9-11-36(12-10-35)23-4-2-3-21(15-23)28(29,30)31/h2-8,13-15H,9-12,17H2,1H3,(H,33,37)
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50105372
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1
Show InChI InChI=1S/C28H28Cl2N2O7S/c1-28(11-12-32(28)40(36,37)21-15-19(29)14-20(30)16-21)27(35)31-22(26(33)34)13-17-7-9-18(10-8-17)25-23(38-2)5-4-6-24(25)39-3/h4-10,14-16,22H,11-13H2,1-3H3,(H,31,35)(H,33,34)/t22-,28-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334828
PNG
(CHEMBL1643160 | N-(4-(5-cyano-7-methylbenzo[d]oxaz...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2cccc(c2)C(F)(F)F)cc1)C#N
Show InChI InChI=1S/C28H24F3N5O2/c1-18-13-19(16-32)14-24-26(18)38-27(34-24)20-5-7-22(8-6-20)33-25(37)17-35-9-11-36(12-10-35)23-4-2-3-21(15-23)28(29,30)31/h2-8,13-15H,9-12,17H2,1H3,(H,33,37)
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334829
PNG
(CHEMBL1643161 | N-(4-(5-cyano-7-methylbenzo[d]oxaz...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2ccc(cc2)C(F)(F)F)cc1)C#N
Show InChI InChI=1S/C28H24F3N5O2/c1-18-14-19(16-32)15-24-26(18)38-27(34-24)20-2-6-22(7-3-20)33-25(37)17-35-10-12-36(13-11-35)23-8-4-21(5-9-23)28(29,30)31/h2-9,14-15H,10-13,17H2,1H3,(H,33,37)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50144764
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(N)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 |w:17.18|
Show InChI InChI=1S/C27H27Cl2N3O6S/c1-37-23-4-3-5-24(38-2)25(23)17-8-6-16(7-9-17)12-21(27(33)34)31-26(30)22-10-11-32(22)39(35,36)20-14-18(28)13-19(29)15-20/h3-9,13-15,21-22H,10-12H2,1-2H3,(H2,30,31)(H,33,34)/t21-,22-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334829
PNG
(CHEMBL1643161 | N-(4-(5-cyano-7-methylbenzo[d]oxaz...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2ccc(cc2)C(F)(F)F)cc1)C#N
Show InChI InChI=1S/C28H24F3N5O2/c1-18-14-19(16-32)15-24-26(18)38-27(34-24)20-2-6-22(7-3-20)33-25(37)17-35-10-12-36(13-11-35)23-8-4-21(5-9-23)28(29,30)31/h2-9,14-15H,10-13,17H2,1H3,(H,33,37)
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50144749
PNG
((S)-2-[((S)-1-Benzenesulfonyl-azetidine-2-carboxim...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(N)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18|
Show InChI InChI=1S/C27H29N3O6S/c1-35-23-9-6-10-24(36-2)25(23)19-13-11-18(12-14-19)17-21(27(31)32)29-26(28)22-15-16-30(22)37(33,34)20-7-4-3-5-8-20/h3-14,21-22H,15-17H2,1-2H3,(H2,28,29)(H,31,32)/t21-,22-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334825
PNG
(2-(4-(3-chlorophenyl)piperazin-1-yl)-N-(4-(5-cyano...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2cccc(Cl)c2)cc1)C#N
Show InChI InChI=1S/C27H24ClN5O2/c1-18-13-19(16-29)14-24-26(18)35-27(31-24)20-5-7-22(8-6-20)30-25(34)17-32-9-11-33(12-10-32)23-4-2-3-21(28)15-23/h2-8,13-15H,9-12,17H2,1H3,(H,30,34)
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50144752
PNG
((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-N-met...)
Show SMILES CNC(=N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |w:2.1|
Show InChI InChI=1S/C28H29Cl2N3O6S/c1-31-27(23-11-12-33(23)40(36,37)21-15-19(29)14-20(30)16-21)32-22(28(34)35)13-17-7-9-18(10-8-17)26-24(38-2)5-4-6-25(26)39-3/h4-10,14-16,22-23H,11-13H2,1-3H3,(H,31,32)(H,34,35)/t22-,23-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
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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n/an/a 22n/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))
BDBM11503
PNG
((2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{...)
Show SMILES C[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1cccc(NS(=O)(=O)C(F)(F)F)c1 |r|
Show InChI InChI=1S/C21H23F4N3O3S/c1-13(19(26)20(29)28-10-9-17(22)12-28)14-5-7-15(8-6-14)16-3-2-4-18(11-16)27-32(30,31)21(23,24)25/h2-8,11,13,17,19,27H,9-10,12,26H2,1H3/p+1/t13-,17-,19-/m0/s1
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n/an/a 27n/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 15: 2533-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2K935SH
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50144760
PNG
((S)-2-{[(S)-1-Benzenesulfonyl-N-(2,2,2-trifluoro-e...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NCC(F)(F)F)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18|
Show InChI InChI=1S/C29H30F3N3O6S/c1-40-24-9-6-10-25(41-2)26(24)20-13-11-19(12-14-20)17-22(28(36)37)34-27(33-18-29(30,31)32)23-15-16-35(23)42(38,39)21-7-4-3-5-8-21/h3-14,22-23H,15-18H2,1-2H3,(H,33,34)(H,36,37)/t22-,23-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334825
PNG
(2-(4-(3-chlorophenyl)piperazin-1-yl)-N-(4-(5-cyano...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2cccc(Cl)c2)cc1)C#N
Show InChI InChI=1S/C27H24ClN5O2/c1-18-13-19(16-29)14-24-26(18)35-27(31-24)20-5-7-22(8-6-20)30-25(34)17-32-9-11-33(12-10-32)23-4-2-3-21(28)15-23/h2-8,13-15H,9-12,17H2,1H3,(H,30,34)
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334815
PNG
(2-(1-(benzylsulfonyl)piperidin-4-yloxy)-N-(4-(5-cy...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)COC2CCN(CC2)S(=O)(=O)Cc2ccccc2)cc1)C#N
Show InChI InChI=1S/C29H28N4O5S/c1-20-15-22(17-30)16-26-28(20)38-29(32-26)23-7-9-24(10-8-23)31-27(34)18-37-25-11-13-33(14-12-25)39(35,36)19-21-5-3-2-4-6-21/h2-10,15-16,25H,11-14,18-19H2,1H3,(H,31,34)
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n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50144769
PNG
((S)-2-[((S)-1-Benzenesulfonyl-N-pyridin-2-ylmethyl...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NCc2ccccn2)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18|
Show InChI InChI=1S/C33H34N4O6S/c1-42-29-12-8-13-30(43-2)31(29)24-16-14-23(15-17-24)21-27(33(38)39)36-32(35-22-25-9-6-7-19-34-25)28-18-20-37(28)44(40,41)26-10-4-3-5-11-26/h3-17,19,27-28H,18,20-22H2,1-2H3,(H,35,36)(H,38,39)/t27-,28-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50144754
PNG
((S)-2-[((S)-1-Benzenesulfonyl-N-methoxy-azetidine-...)
Show SMILES CON=C(N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O)[C@@H]1CCN1S(=O)(=O)c1ccccc1 |w:2.1|
Show InChI InChI=1S/C28H31N3O7S/c1-36-24-10-7-11-25(37-2)26(24)20-14-12-19(13-15-20)18-22(28(32)33)29-27(30-38-3)23-16-17-31(23)39(34,35)21-8-5-4-6-9-21/h4-15,22-23H,16-18H2,1-3H3,(H,29,30)(H,32,33)/t22-,23-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11516
PNG
((2S,3S)-3-[4-(2,4-difluorophenyl)phenyl]-1-[(3S)-3...)
Show SMILES C[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc(F)cc1F |r|
Show InChI InChI=1S/C20H21F3N2O/c1-12(19(24)20(26)25-9-8-16(22)11-25)13-2-4-14(5-3-13)17-7-6-15(21)10-18(17)23/h2-7,10,12,16,19H,8-9,11,24H2,1H3/p+1/t12-,16-,19-/m0/s1
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n/an/a 37n/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 15: 2533-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2K935SH
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334832
PNG
(CHEMBL1643164 | ethyl 4-(4-(2-(4-(5-cyano-7-methyl...)
Show SMILES CCOC(=O)c1ccc(cc1)N1CCN(CC(=O)Nc2ccc(cc2)-c2nc3cc(cc(C)c3o2)C#N)CC1
Show InChI InChI=1S/C30H29N5O4/c1-3-38-30(37)23-6-10-25(11-7-23)35-14-12-34(13-15-35)19-27(36)32-24-8-4-22(5-9-24)29-33-26-17-21(18-31)16-20(2)28(26)39-29/h4-11,16-17H,3,12-15,19H2,1-2H3,(H,32,36)
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50144761
PNG
((S)-2-[((S)-1-Benzenesulfonyl-N-methyl-azetidine-2...)
Show SMILES CNC(=N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O)[C@@H]1CCN1S(=O)(=O)c1ccccc1 |w:2.1|
Show InChI InChI=1S/C28H31N3O6S/c1-29-27(23-16-17-31(23)38(34,35)21-8-5-4-6-9-21)30-22(28(32)33)18-19-12-14-20(15-13-19)26-24(36-2)10-7-11-25(26)37-3/h4-15,22-23H,16-18H2,1-3H3,(H,29,30)(H,32,33)/t22-,23-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50144759
PNG
((S)-2-[((S)-1-Benzenesulfonyl-N-[1,2]dioxepan-5-yl...)
Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NCC2CCOOCC2)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18|
Show InChI InChI=1S/C33H39N3O8S/c1-41-29-9-6-10-30(42-2)31(29)25-13-11-23(12-14-25)21-27(33(37)38)35-32(34-22-24-16-19-43-44-20-17-24)28-15-18-36(28)45(39,40)26-7-4-3-5-8-26/h3-14,24,27-28H,15-22H2,1-2H3,(H,34,35)(H,37,38)/t27-,28-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand


Bioorg Med Chem Lett 14: 2323-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.100
BindingDB Entry DOI: 10.7270/Q2KD1XCH
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11463
PNG
(CHEMBL22310 | N-{4-[(1S)-1-amino-2-[(3S)-3-fluorop...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)cc1F)[C@H](N)C(=O)N1CC[C@H](F)C1 |r,wU:4.7,19.21,1.0,wD:1.1,26.28,(1.34,.92,;-.05,.24,;-.05,1.79,;-1.38,2.56,;-2.72,1.79,;-2.72,.24,;-1.38,-.53,;-4.05,2.56,;-5.38,1.78,;-6.47,.7,;-4.29,.7,;-6.72,2.55,;-6.72,4.1,;-8.05,4.87,;-9.38,4.1,;-10.72,4.87,;-9.38,2.55,;-8.05,1.78,;-8.05,.24,;1.29,-.53,;1.29,-2.07,;2.62,.24,;2.62,1.78,;3.95,-.53,;5.2,.38,;6.44,-.53,;5.97,-1.99,;6.87,-3.24,;4.43,-1.99,)|
Show InChI InChI=1S/C18H24F3N3O3S/c19-12-3-6-16(15(21)9-12)28(26,27)23-14-4-1-11(2-5-14)17(22)18(25)24-8-7-13(20)10-24/h3,6,9,11,13-14,17,23H,1-2,4-5,7-8,10,22H2/t11-,13-,14-,17-/m0/s1
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n/an/a 48n/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...


Bioorg Med Chem Lett 15: 2533-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2K935SH
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334820
PNG
(CHEMBL1643153 | N-(4-(5-cyano-7-methylbenzo[d]oxaz...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2ccccc2)cc1)C#N
Show InChI InChI=1S/C27H25N5O2/c1-19-15-20(17-28)16-24-26(19)34-27(30-24)21-7-9-22(10-8-21)29-25(33)18-31-11-13-32(14-12-31)23-5-3-2-4-6-23/h2-10,15-16H,11-14,18H2,1H3,(H,29,33)
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n/an/a 49n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334830
PNG
(CHEMBL1643162 | methyl 3-(4-(2-(4-(5-cyano-7-methy...)
Show SMILES COC(=O)c1cccc(c1)N1CCN(CC(=O)Nc2ccc(cc2)-c2nc3cc(cc(C)c3o2)C#N)CC1
Show InChI InChI=1S/C29H27N5O4/c1-19-14-20(17-30)15-25-27(19)38-28(32-25)21-6-8-23(9-7-21)31-26(35)18-33-10-12-34(13-11-33)24-5-3-4-22(16-24)29(36)37-2/h3-9,14-16H,10-13,18H2,1-2H3,(H,31,35)
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n/an/a 51n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated triglyceride transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334826
PNG
(2-(4-(4-chlorophenyl)piperazin-1-yl)-N-(4-(5-cyano...)
Show SMILES Cc1cc(cc2nc(oc12)-c1ccc(NC(=O)CN2CCN(CC2)c2ccc(Cl)cc2)cc1)C#N
Show InChI InChI=1S/C27H24ClN5O2/c1-18-14-19(16-29)15-24-26(18)35-27(31-24)20-2-6-22(7-3-20)30-25(34)17-32-10-12-33(13-11-32)23-8-4-21(28)5-9-23/h2-9,14-15H,10-13,17H2,1H3,(H,30,34)
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n/an/a 53n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11500
PNG
((2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fl...)
Show SMILES C[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1cccc(c1)C(O)=O |r|
Show InChI InChI=1S/C21H23FN2O3/c1-13(19(23)20(25)24-10-9-18(22)12-24)14-5-7-15(8-6-14)16-3-2-4-17(11-16)21(26)27/h2-8,11,13,18-19H,9-10,12,23H2,1H3,(H,26,27)/p+1/t13-,18-,19-/m0/s1
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n/an/a 56n/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 15: 2533-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2K935SH
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50334822
PNG
(CHEMBL1641618 | N-(4-(5-cyano-7-methylbenzo[d]oxaz...)
Show SMILES COc1cccc(c1)N1CCN(CC(=O)Nc2ccc(cc2)-c2nc3cc(cc(C)c3o2)C#N)CC1
Show InChI InChI=1S/C28H27N5O3/c1-19-14-20(17-29)15-25-27(19)36-28(31-25)21-6-8-22(9-7-21)30-26(34)18-32-10-12-33(13-11-32)23-4-3-5-24(16-23)35-2/h3-9,14-16H,10-13,18H2,1-2H3,(H,30,34)
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n/an/a 58n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CETP-mediated cholesteryl ester transfer by fluorescence-based assay


Bioorg Med Chem Lett 21: 558-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.062
BindingDB Entry DOI: 10.7270/Q2XK8FT1
More data for this
Ligand-Target Pair
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