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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 409.4
BDBM50174833
Wt: 393.4
BDBM50174834
Wt: 393.4
BDBM50174835
Wt: 409.4
BDBM50174837
Wt: 239.2
BDBM50174839
Purchase
Wt: 3291.8
BDBM50090176

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

Found 18 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
Trans-sialidase


(Trypanosoma cruzi)
BDBM50174833
PNG
(CHEMBL199442 | N-(3-(3-(3,4-dihydroxyphenyl)acrylo...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H19NO5S/c1-15-5-9-19(10-6-15)29(27,28)23-18-4-2-3-17(14-18)20(24)11-7-16-8-12-21(25)22(26)13-16/h2-14,23,25-26H,1H3/b11-7+
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3.70E+3 -32.0 2.50E+3n/an/an/an/a7.635



University of British Columbia



Assay Description
Inhibition assay using trans-sialidase, a membrane-associated protein.


Chembiochem 10: 2475-9 (2009)


Article DOI: 10.1002/cbic.200900108
BindingDB Entry DOI: 10.7270/Q2MG7N10
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50174839
PNG
(1-(4-aminophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-o...)
Show SMILES Nc1ccc(cc1)C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C15H13NO2/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(17)9-2-11/h1-10,17H,16H2/b10-3+
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PubMed
3.90E+3n/an/an/an/an/an/an/an/a



Department of Functional Crop

Curated by ChEMBL


Assay Description
Competitive inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 2010-7 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.049
BindingDB Entry DOI: 10.7270/Q2H70FZM
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)
BDBM50174837
PNG
(4'-(p-toluenesulfonamide)-3,4-dihydroxy chalcone |...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H19NO5S/c1-15-2-10-19(11-3-15)29(27,28)23-18-8-6-17(7-9-18)20(24)12-4-16-5-13-21(25)22(26)14-16/h2-14,23,25-26H,1H3/b12-4+
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4.60E+3 -31.5 900n/an/an/an/a7.635



University of British Columbia



Assay Description
Inhibition assay using trans-sialidase, a membrane-associated protein.


Chembiochem 10: 2475-9 (2009)


Article DOI: 10.1002/cbic.200900108
BindingDB Entry DOI: 10.7270/Q2MG7N10
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50174835
PNG
(4'-(4-toluenesulfonamido)-4-hydroxychalcone | 4'-(...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C22H19NO4S/c1-16-2-13-21(14-3-16)28(26,27)23-19-9-7-18(8-10-19)22(25)15-6-17-4-11-20(24)12-5-17/h2-15,23-24H,1H3/b15-6+
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1.26E+4n/an/an/an/an/an/an/an/a



Department of Functional Crop

Curated by ChEMBL


Assay Description
Competitive inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burk plot analysis


Eur J Med Chem 45: 2010-7 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.049
BindingDB Entry DOI: 10.7270/Q2H70FZM
More data for this
Ligand-Target Pair
Alpha-amylase


(Tenebrio molitor)
BDBM50090176
PNG
(CHEMBL3581562)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)CC
Show InChI InChI=1S/C18H19N3/c1-14(15-9-5-3-6-10-15)20-18-19-13-17(21(18)2)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,19,20)/t14-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Nanyang Technological University

Curated by ChEMBL


Assay Description
Inhibition of Tenebrio molitor alpha-amylase pre-incubated for 20 mins at 37 degC by bernfeld method


J Nat Prod 78: 695-704 (2015)


Article DOI: 10.1021/np500866c
BindingDB Entry DOI: 10.7270/Q2Q241Z9
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50174839
PNG
(1-(4-aminophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-o...)
Show SMILES Nc1ccc(cc1)C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C15H13NO2/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(17)9-2-11/h1-10,17H,16H2/b10-3+
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n/an/a 8.30E+3n/an/an/an/an/an/a



Department of Functional Crop

Curated by ChEMBL


Assay Description
Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by spectrophotometric analysis


Eur J Med Chem 45: 2010-7 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.049
BindingDB Entry DOI: 10.7270/Q2H70FZM
More data for this
Ligand-Target Pair
Alpha-amylase


(Bacillus licheniformis)
BDBM50174833
PNG
(CHEMBL199442 | N-(3-(3-(3,4-dihydroxyphenyl)acrylo...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H19NO5S/c1-15-5-9-19(10-6-15)29(27,28)23-18-4-2-3-17(14-18)20(24)11-7-16-8-12-21(25)22(26)13-16/h2-14,23,25-26H,1H3/b11-7+
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n/an/a 1.68E+4n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibitory activity against Bacillus licheniformis alpha amylase


Bioorg Med Chem Lett 15: 5514-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.087
BindingDB Entry DOI: 10.7270/Q2FX7B6F
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50174835
PNG
(4'-(4-toluenesulfonamido)-4-hydroxychalcone | 4'-(...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C22H19NO4S/c1-16-2-13-21(14-3-16)28(26,27)23-19-9-7-18(8-10-19)22(25)15-6-17-4-11-20(24)12-5-17/h2-15,23-24H,1H3/b15-6+
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n/an/a 2.33E+4n/an/an/an/an/an/a



Department of Functional Crop

Curated by ChEMBL


Assay Description
Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by spectrophotometric analysis


Eur J Med Chem 45: 2010-7 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.049
BindingDB Entry DOI: 10.7270/Q2H70FZM
More data for this
Ligand-Target Pair
Beta-amylase


(Hordeum vulgare)
BDBM50174833
PNG
(CHEMBL199442 | N-(3-(3-(3,4-dihydroxyphenyl)acrylo...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H19NO5S/c1-15-5-9-19(10-6-15)29(27,28)23-18-4-2-3-17(14-18)20(24)11-7-16-8-12-21(25)22(26)13-16/h2-14,23,25-26H,1H3/b11-7+
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n/an/a 2.48E+4n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibitory activity against barley beta amylase


Bioorg Med Chem Lett 15: 5514-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.087
BindingDB Entry DOI: 10.7270/Q2FX7B6F
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)
BDBM50174834
PNG
(CHEMBL382280 | N-(3-(3-(4-hydroxyphenyl)acryloyl)p...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C22H19NO4S/c1-16-5-12-21(13-6-16)28(26,27)23-19-4-2-3-18(15-19)22(25)14-9-17-7-10-20(24)11-8-17/h2-15,23-24H,1H3/b14-9+
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n/an/a 3.70E+4n/an/an/an/a7.635



University of British Columbia



Assay Description
Inhibition assay using trans-sialidase, a membrane-associated protein.


Chembiochem 10: 2475-9 (2009)


Article DOI: 10.1002/cbic.200900108
BindingDB Entry DOI: 10.7270/Q2MG7N10
More data for this
Ligand-Target Pair
Alpha-amylase


(Bacillus licheniformis)
BDBM50174834
PNG
(CHEMBL382280 | N-(3-(3-(4-hydroxyphenyl)acryloyl)p...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C22H19NO4S/c1-16-5-12-21(13-6-16)28(26,27)23-19-4-2-3-18(15-19)22(25)14-9-17-7-10-20(24)11-8-17/h2-15,23-24H,1H3/b14-9+
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n/an/a 3.73E+4n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibitory activity against Bacillus licheniformis alpha amylase


Bioorg Med Chem Lett 15: 5514-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.087
BindingDB Entry DOI: 10.7270/Q2FX7B6F
More data for this
Ligand-Target Pair
Beta-amylase


(Hordeum vulgare)
BDBM50174837
PNG
(4'-(p-toluenesulfonamide)-3,4-dihydroxy chalcone |...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H19NO5S/c1-15-2-10-19(11-3-15)29(27,28)23-18-8-6-17(7-9-18)20(24)12-4-16-5-13-21(25)22(26)14-16/h2-14,23,25-26H,1H3/b12-4+
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n/an/a 6.50E+4n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibitory activity against barley beta amylase


Bioorg Med Chem Lett 15: 5514-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.087
BindingDB Entry DOI: 10.7270/Q2FX7B6F
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)
BDBM50174835
PNG
(4'-(4-toluenesulfonamido)-4-hydroxychalcone | 4'-(...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C22H19NO4S/c1-16-2-13-21(14-3-16)28(26,27)23-19-9-7-18(8-10-19)22(25)15-6-17-4-11-20(24)12-5-17/h2-15,23-24H,1H3/b15-6+
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n/an/a 7.30E+4n/an/an/an/a7.635



University of British Columbia



Assay Description
Inhibition assay using trans-sialidase, a membrane-associated protein.


Chembiochem 10: 2475-9 (2009)


Article DOI: 10.1002/cbic.200900108
BindingDB Entry DOI: 10.7270/Q2MG7N10
More data for this
Ligand-Target Pair
Alpha-amylase


(Bacillus licheniformis)
BDBM50174835
PNG
(4'-(4-toluenesulfonamido)-4-hydroxychalcone | 4'-(...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C22H19NO4S/c1-16-2-13-21(14-3-16)28(26,27)23-19-9-7-18(8-10-19)22(25)15-6-17-4-11-20(24)12-5-17/h2-15,23-24H,1H3/b15-6+
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n/an/a 8.78E+4n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibitory activity against Bacillus licheniformis alpha amylase


Bioorg Med Chem Lett 15: 5514-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.087
BindingDB Entry DOI: 10.7270/Q2FX7B6F
More data for this
Ligand-Target Pair
Alpha-amylase


(Bacillus licheniformis)
BDBM50174837
PNG
(4'-(p-toluenesulfonamide)-3,4-dihydroxy chalcone |...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)\C=C\c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H19NO5S/c1-15-2-10-19(11-3-15)29(27,28)23-18-8-6-17(7-9-18)20(24)12-4-16-5-13-21(25)22(26)14-16/h2-14,23,25-26H,1H3/b12-4+
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n/an/a 1.94E+5n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibitory activity against Bacillus licheniformis alpha amylase


Bioorg Med Chem Lett 15: 5514-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.087
BindingDB Entry DOI: 10.7270/Q2FX7B6F
More data for this
Ligand-Target Pair
Beta-amylase


(Hordeum vulgare)
BDBM50174834
PNG
(CHEMBL382280 | N-(3-(3-(4-hydroxyphenyl)acryloyl)p...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C22H19NO4S/c1-16-5-12-21(13-6-16)28(26,27)23-19-4-2-3-18(15-19)22(25)14-9-17-7-10-20(24)11-8-17/h2-15,23-24H,1H3/b14-9+
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n/an/a 2.01E+5n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibitory activity against barley beta amylase


Bioorg Med Chem Lett 15: 5514-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.087
BindingDB Entry DOI: 10.7270/Q2FX7B6F
More data for this
Ligand-Target Pair
Beta-amylase


(Hordeum vulgare)
BDBM50174835
PNG
(4'-(4-toluenesulfonamido)-4-hydroxychalcone | 4'-(...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C22H19NO4S/c1-16-2-13-21(14-3-16)28(26,27)23-19-9-7-18(8-10-19)22(25)15-6-17-4-11-20(24)12-5-17/h2-15,23-24H,1H3/b15-6+
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n/an/a 2.47E+5n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibitory activity against barley beta amylase


Bioorg Med Chem Lett 15: 5514-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.087
BindingDB Entry DOI: 10.7270/Q2FX7B6F
More data for this
Ligand-Target Pair
Alpha-amylase


(Bacillus licheniformis)
BDBM50174839
PNG
(1-(4-aminophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-o...)
Show SMILES Nc1ccc(cc1)C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C15H13NO2/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(17)9-2-11/h1-10,17H,16H2/b10-3+
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n/an/a 2.69E+5n/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Inhibitory activity against Bacillus licheniformis alpha amylase


Bioorg Med Chem Lett 15: 5514-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.087
BindingDB Entry DOI: 10.7270/Q2FX7B6F
More data for this
Ligand-Target Pair