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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 269.2
BDBM8436
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Wt: 265.3
BDBM8467
Wt: 272.3
BDBM8473
Wt: 261.3
BDBM11994
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Wt: 249.6
BDBM11995
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Wt: 229.2
BDBM11996
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Wt: 236.2
BDBM11980
Wt: 231.2
BDBM11985
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Wt: 263.2
BDBM27850
Wt: 245.2
BDBM27855
Wt: 183.1
BDBM27856
Wt: 262.2
BDBM27858
Wt: 261.2
BDBM27865
Wt: 199.2
BDBM27866
Wt: 215.2
BDBM27876
Displayed 1 to 15 (of 240 total )  |  Next  |  Last  >>

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

Found 22 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
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM11996
PNG
(2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetic ac...)
Show SMILES Cc1ccc(C)n1-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
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Article
PubMed
900 -34.7 7.60E+3n/an/an/an/a7.227



Montana State University



Assay Description
For selected lead compounds from fluorescence-based high-throughput screening, the concentrations of inhibitor that caused 50% inhibition of enzymati...


J Med Chem 49: 5232-44 (2006)


Article DOI: 10.1021/jm0605132
BindingDB Entry DOI: 10.7270/Q20C4T19
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM11980
PNG
((5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfan...)
Show SMILES Oc1ccc(C=C2NC(=S)NC2=O)c(O)c1
Show InChI InChI=1S/C10H8N2O3S/c13-6-2-1-5(8(14)4-6)3-7-9(15)12-10(16)11-7/h1-4,13-14H,(H2,11,12,15,16)
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PubMed
1.10E+3 -34.2 3.70E+3n/an/an/an/a7.227



Montana State University



Assay Description
For selected lead compounds from fluorescence-based high-throughput screening, Km and Vmax were calculated using the double-reciprocal Lineweaver-Bur...


J Med Chem 49: 5232-44 (2006)


Article DOI: 10.1021/jm0605132
BindingDB Entry DOI: 10.7270/Q20C4T19
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM11985
PNG
(4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-hydroxybenzoic a...)
Show SMILES Cc1ccc(C)n1-c1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-11(13(16)17)12(15)7-10/h3-7,15H,1-2H3,(H,16,17)
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PubMed
1.50E+3 -33.5 3.80E+3n/an/an/an/a7.227



Montana State University



Assay Description
For selected lead compounds from fluorescence-based high-throughput screening, Km and Vmax were calculated using the double-reciprocal Lineweaver-Bur...


J Med Chem 49: 5232-44 (2006)


Article DOI: 10.1021/jm0605132
BindingDB Entry DOI: 10.7270/Q20C4T19
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM11994
PNG
(2-{[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]sulfanyl...)
Show SMILES Cc1ccc(C)n1-c1ccc(SCC(O)=O)cc1
Show InChI InChI=1S/C14H15NO2S/c1-10-3-4-11(2)15(10)12-5-7-13(8-6-12)18-9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
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PubMed
1.60E+3 -33.3 2.90E+3n/an/an/an/a7.227



Montana State University



Assay Description
For selected lead compounds from fluorescence-based high-throughput screening, the concentrations of inhibitor that caused 50% inhibition of enzymati...


J Med Chem 49: 5232-44 (2006)


Article DOI: 10.1021/jm0605132
BindingDB Entry DOI: 10.7270/Q20C4T19
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (human))
BDBM11994
PNG
(2-{[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]sulfanyl...)
Show SMILES Cc1ccc(C)n1-c1ccc(SCC(O)=O)cc1
Show InChI InChI=1S/C14H15NO2S/c1-10-3-4-11(2)15(10)12-5-7-13(8-6-12)18-9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
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PubMed
2.09E+3n/an/an/an/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menton kinetic studies


J Med Chem 52: 6716-23 (2009)


Article DOI: 10.1021/jm901016k
BindingDB Entry DOI: 10.7270/Q2VX0GK3
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM11995
PNG
(2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic ac...)
Show SMILES Cc1ccc(C)n1-c1ccc(Cl)c(c1)C(O)=O
Show InChI InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17)
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PubMed
5.60E+3 -30.2 6.80E+3n/an/an/an/a7.227



Montana State University



Assay Description
For selected lead compounds from fluorescence-based high-throughput screening, the concentrations of inhibitor that caused 50% inhibition of enzymati...


J Med Chem 49: 5232-44 (2006)


Article DOI: 10.1021/jm0605132
BindingDB Entry DOI: 10.7270/Q20C4T19
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (human))
BDBM11985
PNG
(4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-hydroxybenzoic a...)
Show SMILES Cc1ccc(C)n1-c1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-11(13(16)17)12(15)7-10/h3-7,15H,1-2H3,(H,16,17)
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1.28E+4n/an/an/an/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant vaccina H1-related phosphatase expressed in Escherichia coli by Michaelis-Menton kinetic studies


J Med Chem 52: 6716-23 (2009)


Article DOI: 10.1021/jm901016k
BindingDB Entry DOI: 10.7270/Q2VX0GK3
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8473
PNG
((2R)-2-benzenesulfonamido-N-hydroxy-3-methylbutana...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C11H16N2O4S/c1-8(2)10(11(14)12-15)13-18(16,17)9-6-4-3-5-7-9/h3-8,10,13,15H,1-2H3,(H,12,14)/t10-/m1/s1
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PubMed
n/an/a 1.10E+3n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
EPHA4


(Homo sapiens (Human))
BDBM11985
PNG
(4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-hydroxybenzoic a...)
Show SMILES Cc1ccc(C)n1-c1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-11(13(16)17)12(15)7-10/h3-7,15H,1-2H3,(H,16,17)
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n/an/a 1.30E+3n/an/an/an/a7.5n/a



Sanford-Burnham Medical Research Institute



Assay Description
Protein A-coasted wells (from Pierce Biotechnology) were used to immobilize Eph receptor Fc fusion proteins (from R&D systems)incubated at 1 ug/ml in...


Chem Biol Drug Des 78: 667-78 (2011)


Article DOI: 10.1111/j.1747-0285.2011.01199.x
BindingDB Entry DOI: 10.7270/Q2FN14QN
More data for this
Ligand-Target Pair
DnaC helicase


(Staphylococcus aureus)
BDBM11985
PNG
(4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-hydroxybenzoic a...)
Show SMILES Cc1ccc(C)n1-c1ccc(C(O)=O)c(O)c1
Show InChI InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)10-5-6-11(13(16)17)12(15)7-10/h3-7,15H,1-2H3,(H,16,17)
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PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Microbiotix, Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay


Bioorg Med Chem 17: 4466-76 (2009)


Article DOI: 10.1016/j.bmc.2009.05.014
BindingDB Entry DOI: 10.7270/Q22F7NGH
More data for this
Ligand-Target Pair
DnaC helicase


(Staphylococcus aureus)
BDBM11994
PNG
(2-{[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]sulfanyl...)
Show SMILES Cc1ccc(C)n1-c1ccc(SCC(O)=O)cc1
Show InChI InChI=1S/C14H15NO2S/c1-10-3-4-11(2)15(10)12-5-7-13(8-6-12)18-9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Microbiotix, Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay


Bioorg Med Chem 17: 4466-76 (2009)


Article DOI: 10.1016/j.bmc.2009.05.014
BindingDB Entry DOI: 10.7270/Q22F7NGH
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27876
PNG
(N-ethyl-3-hydroxy-4-sulfanylidene-4H-pyran-2-carbo...)
Show SMILES CCNC(=S)c1occc(=S)c1O
Show InChI InChI=1S/C8H9NO2S2/c1-2-9-8(13)7-6(10)5(12)3-4-11-7/h3-4,10H,2H2,1H3,(H,9,13)
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PubMed
n/an/a 1.14E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Apoptosis Signal-regulating Kinase 1 (ASK1)


(Homo sapiens (Human))
BDBM8436
PNG
(2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanyl...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccco2)C1=O
Show InChI InChI=1S/C10H7NO4S2/c12-8(13)5-11-9(14)7(17-10(11)16)4-6-2-1-3-15-6/h1-4H,5H2,(H,12,13)/b7-4-
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n/an/a>3.30E+4n/an/an/an/an/an/a



NAS of Ukraine

Curated by ChEMBL


Assay Description
Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting a...


Eur J Med Chem 61: 104-15 (2013)


Article DOI: 10.1016/j.ejmech.2012.09.022
BindingDB Entry DOI: 10.7270/Q2FX7BTH
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8467
PNG
((2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)a...)
Show SMILES CC(C)[C@@H](N(Cc1cccnc1)C(C)=O)C(=O)NO
Show InChI InChI=1S/C13H19N3O3/c1-9(2)12(13(18)15-19)16(10(3)17)8-11-5-4-6-14-7-11/h4-7,9,12,19H,8H2,1-3H3,(H,15,18)/t12-/m1/s1
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n/an/a>4.00E+4n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...


Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27866
PNG
(N-ethyl-3-hydroxy-4-sulfanylidene-4H-pyran-2-carbo...)
Show SMILES CCNC(=O)c1occc(=S)c1O
Show InChI InChI=1S/C8H9NO3S/c1-2-9-8(11)7-6(10)5(13)3-4-12-7/h3-4,10H,2H2,1H3,(H,9,11)
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n/an/a 7.25E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27865
PNG
(N-benzyl-3-hydroxy-4-sulfanylidene-4H-pyran-2-carb...)
Show SMILES Oc1c(occc1=S)C(=O)NCc1ccccc1
Show InChI InChI=1S/C13H11NO3S/c15-11-10(18)6-7-17-12(11)13(16)14-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H,14,16)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27858
PNG
(N-[(4-fluorophenyl)methyl]-1-hydroxy-6-oxo-1,6-dih...)
Show SMILES On1c(cccc1=O)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C13H11FN2O3/c14-10-6-4-9(5-7-10)8-15-13(18)11-2-1-3-12(17)16(11)19/h1-7,19H,8H2,(H,15,18)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Pyruvate kinase (PKM2)


(Homo sapiens (Human))
BDBM11995
PNG
(2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic ac...)
Show SMILES Cc1ccc(C)n1-c1ccc(Cl)c(c1)C(O)=O
Show InChI InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Beth Israel Deaconess Medical Center, Inc.

US Patent


Assay Description
Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition ...


US Patent US8877791 (2014)


BindingDB Entry DOI: 10.7270/Q2D21WBN
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27856
PNG
(N-ethyl-3-hydroxy-4-oxo-4H-pyran-2-carboxamide | h...)
Show SMILES CCNC(=O)c1occc(=O)c1O
Show InChI InChI=1S/C8H9NO4/c1-2-9-8(12)7-6(11)5(10)3-4-13-7/h3-4,11H,2H2,1H3,(H,9,12)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27855
PNG
(N-benzyl-3-hydroxy-4-oxo-4H-pyran-2-carboxamide | ...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C13H11NO4/c15-10-6-7-18-12(11(10)16)13(17)14-8-9-4-2-1-3-5-9/h1-7,16H,8H2,(H,14,17)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27850
PNG
(N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-4H-pyra...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C13H10FNO4/c14-9-3-1-8(2-4-9)7-15-13(18)12-11(17)10(16)5-6-19-12/h1-6,17H,7H2,(H,15,18)
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8436
PNG
(2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanyl...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccco2)C1=O
Show InChI InChI=1S/C10H7NO4S2/c12-8(13)5-11-9(14)7(17-10(11)16)4-6-2-1-3-15-6/h1-4H,5H2,(H,12,13)/b7-4-
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Article
PubMed
n/an/a 1.40E+5n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair