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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 397.4
BDBM14297
Wt: 262.3
BDBM50313765
Wt: 273.3
BDBM50313782
Wt: 315.4
BDBM50313766
Wt: 312.3
BDBM50313767
Wt: 329.4
BDBM50313768
Wt: 424.5
BDBM50313769
Wt: 425.5
BDBM50313771
Wt: 369.4
BDBM50313772
Wt: 375.4
BDBM50313773
Wt: 422.4
BDBM50313774
Wt: 430.5
BDBM50313775
Wt: 289.3
BDBM50313779
Wt: 295.3
BDBM50313780
Wt: 337.3
BDBM50313781
Displayed 1 to 15 (of 19 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 17 hits in this display   
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
Trypsin


(Bos taurus (bovine))
BDBM14297
PNG
(benzthiazole analog 1 | benzyl N-[(2S)-6-amino-1-(...)
Show SMILES NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C21H23N3O3S/c22-13-7-6-11-17(24-21(26)27-14-15-8-2-1-3-9-15)19(25)20-23-16-10-4-5-12-18(16)28-20/h1-5,8-10,12,17H,6-7,11,13-14,22H2,(H,24,26)/t17-/m0/s1
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690n/an/an/an/an/an/an/an/a



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Biochemistry 45: 5964-73 (2006)


Article DOI: 10.1021/bi060173m
BindingDB Entry DOI: 10.7270/Q2W09450
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM14297
PNG
(benzthiazole analog 1 | benzyl N-[(2S)-6-amino-1-(...)
Show SMILES NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C21H23N3O3S/c22-13-7-6-11-17(24-21(26)27-14-15-8-2-1-3-9-15)19(25)20-23-16-10-4-5-12-18(16)28-20/h1-5,8-10,12,17H,6-7,11,13-14,22H2,(H,24,26)/t17-/m0/s1
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7.30E+3 -29.0n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Biochemistry 45: 5964-73 (2006)


Article DOI: 10.1021/bi060173m
BindingDB Entry DOI: 10.7270/Q2W09450
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313771
PNG
((S)-benzyl 1-(benzo[d]thiazol-2-yl)-5-guanidino-1-...)
Show SMILES NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C21H23N5O3S/c22-20(23)24-12-6-10-16(26-21(28)29-13-14-7-2-1-3-8-14)18(27)19-25-15-9-4-5-11-17(15)30-19/h1-5,7-9,11,16H,6,10,12-13H2,(H,26,28)(H4,22,23,24)/t16-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM14297
PNG
(benzthiazole analog 1 | benzyl N-[(2S)-6-amino-1-(...)
Show SMILES NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C21H23N3O3S/c22-13-7-6-11-17(24-21(26)27-14-15-8-2-1-3-9-15)19(25)20-23-16-10-4-5-12-18(16)28-20/h1-5,8-10,12,17H,6-7,11,13-14,22H2,(H,24,26)/t17-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313779
PNG
((S)-benzyl 1-cyano-4-guanidinobutylcarbamate | CHE...)
Show SMILES NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C#N
Show InChI InChI=1S/C14H19N5O2/c15-9-12(7-4-8-18-13(16)17)19-14(20)21-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-8,10H2,(H,19,20)(H4,16,17,18)/t12-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313773
PNG
((S)-benzyl 5-guanidino-1-oxo-1-(thiazol-2-yl)penta...)
Show SMILES NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C17H21N5O3S/c18-16(19)21-8-4-7-13(14(23)15-20-9-10-26-15)22-17(24)25-11-12-5-2-1-3-6-12/h1-3,5-6,9-10,13H,4,7-8,11H2,(H,22,24)(H4,18,19,21)/t13-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313775
PNG
((S)-benzyl 6-guanidino-1-(phenylsulfonyl)hex-1-en-...)
Show SMILES NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C=CS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C21H26N4O4S/c22-20(23)24-14-7-10-18(13-15-30(27,28)19-11-5-2-6-12-19)25-21(26)29-16-17-8-3-1-4-9-17/h1-6,8-9,11-13,15,18H,7,10,14,16H2,(H,25,26)(H4,22,23,24)/t18-/m0/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313774
PNG
((S)-benzyl 5-guanidino-1-(1-methyl-1H-benzo[d]imid...)
Show SMILES Cn1c(nc2ccccc12)C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C22H26N6O3/c1-28-18-12-6-5-10-16(18)26-20(28)19(29)17(11-7-13-25-21(23)24)27-22(30)31-14-15-8-3-2-4-9-15/h2-6,8-10,12,17H,7,11,13-14H2,1H3,(H,27,30)(H4,23,24,25)/t17-/m0/s1
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n/an/a 3.84E+4n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313772
PNG
((S)-benzyl 5-guanidino-1-oxo-1-(pyridin-2-yl)penta...)
Show SMILES NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1ccccn1
Show InChI InChI=1S/C19H23N5O3/c20-18(21)23-12-6-10-16(17(25)15-9-4-5-11-22-15)24-19(26)27-13-14-7-2-1-3-8-14/h1-5,7-9,11,16H,6,10,12-13H2,(H,24,26)(H4,20,21,23)/t16-/m0/s1
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n/an/a 6.20E+4n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313769
PNG
(CHEMBL1094051 | benzyl cyanomethyl(4-(4-(4-fluorop...)
Show SMILES Fc1ccc(cc1)N1CCN(CCCCN(CC#N)C(=O)OCc2ccccc2)CC1
Show InChI InChI=1S/C24H29FN4O2/c25-22-8-10-23(11-9-22)28-18-16-27(17-19-28)13-4-5-14-29(15-12-26)24(30)31-20-21-6-2-1-3-7-21/h1-3,6-11H,4-5,13-20H2
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University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313768
PNG
(CHEMBL1091473 | benzyl cyanomethyl(4-(piperidin-1-...)
Show SMILES O=C(OCc1ccccc1)N(CCCCN1CCCCC1)CC#N
Show InChI InChI=1S/C19H27N3O2/c20-11-16-22(15-8-7-14-21-12-5-2-6-13-21)19(23)24-17-18-9-3-1-4-10-18/h1,3-4,9-10H,2,5-8,12-17H2
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University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313767
PNG
(CHEMBL1091472 | benzyl 4-(1H-imidazol-1-yl)butyl(c...)
Show SMILES O=C(OCc1ccccc1)N(CCCCn1ccnc1)CC#N
Show InChI InChI=1S/C17H20N4O2/c18-8-12-21(11-5-4-10-20-13-9-19-15-20)17(22)23-14-16-6-2-1-3-7-16/h1-3,6-7,9,13,15H,4-5,10-12,14H2
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University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313766
PNG
(CHEMBL1091471 | benzyl cyanomethyl(4-(pyrrolidin-1...)
Show SMILES O=C(OCc1ccccc1)N(CCCCN1CCCC1)CC#N
Show InChI InChI=1S/C18H25N3O2/c19-10-15-21(14-7-6-13-20-11-4-5-12-20)18(22)23-16-17-8-2-1-3-9-17/h1-3,8-9H,4-7,11-16H2
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University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313765
PNG
(CHEMBL1091088 | benzyl cyanomethyl(4-hydroxybutyl)...)
Show SMILES OCCCCN(CC#N)C(=O)OCc1ccccc1
Show InChI InChI=1S/C14H18N2O3/c15-8-10-16(9-4-5-11-17)14(18)19-12-13-6-2-1-3-7-13/h1-3,6-7,17H,4-5,9-12H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313780
PNG
((S)-benzyl 2-(4-aminophenyl)-1-cyanoethylcarbamate...)
Show SMILES Nc1ccc(C[C@H](NC(=O)OCc2ccccc2)C#N)cc1
Show InChI InChI=1S/C17H17N3O2/c18-11-16(10-13-6-8-15(19)9-7-13)20-17(21)22-12-14-4-2-1-3-5-14/h1-9,16H,10,12,19H2,(H,20,21)/t16-/m0/s1
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University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313781
PNG
((S)-benzyl 1-cyano-2-(4-guanidinophenyl)ethylcarba...)
Show SMILES NC(N)=Nc1ccc(C[C@H](NC(=O)OCc2ccccc2)C#N)cc1
Show InChI InChI=1S/C18H19N5O2/c19-11-16(10-13-6-8-15(9-7-13)22-17(20)21)23-18(24)25-12-14-4-2-1-3-5-14/h1-9,16H,10,12H2,(H,23,24)(H4,20,21,22)/t16-/m0/s1
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University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair
Metacaspase


(Trypanosoma brucei)
BDBM50313782
PNG
(CHEMBL1089377 | benzyl cyanomethyl(piperidin-4-yl)...)
Show SMILES O=C(OCc1ccccc1)N(CC#N)C1CCNCC1
Show InChI InChI=1S/C15H19N3O2/c16-8-11-18(14-6-9-17-10-7-14)15(19)20-12-13-4-2-1-3-5-13/h1-5,14,17H,6-7,9-12H2
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University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei MAC2


Bioorg Med Chem Lett 20: 2001-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.099
BindingDB Entry DOI: 10.7270/Q2BG2P5T
More data for this
Ligand-Target Pair