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6 similar compounds to monomer 50340771

Compile data set for download or QSAR
Wt: 406.4
BDBM50340758
Wt: 420.4
BDBM50340764
Wt: 422.9
BDBM50340767
Wt: 434.5
BDBM50340770
Wt: 420.4
BDBM50340772
Wt: 420.4
BDBM50340784

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50340758,50340764,50340767,50340770,50340772,50340784   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340758
PNG
((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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0.580n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340758
PNG
((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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0.580n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal catalytic domain using MCA-KKVYPYPME-Dap(Dnp)-NH2 as substrate after 4...


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340764
PNG
((S)-2-((R)-2-(4-fluoro-3-methylphenyl)-2-methoxyet...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)c(C)c1
Show InChI InChI=1S/C23H30F2N2O3/c1-16-13-18(8-11-21(16)25)22(30-2)14-19(23(28)27-29)5-3-4-12-26-15-17-6-9-20(24)10-7-17/h6-11,13,19,22,26,29H,3-5,12,14-15H2,1-2H3,(H,27,28)/t19-,22+/m0/s1
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0.930n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340767
PNG
((S)-6-(4-chlorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(Cl)cc1)C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C22H28ClFN2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340770
PNG
((S)-6-(4-fluoro-3-methylbenzylamino)-2-((R)-2-(4-f...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)c(C)c1
Show InChI InChI=1S/C24H32F2N2O3/c1-16-12-18(7-9-21(16)25)15-27-11-5-4-6-20(24(29)28-30)14-23(31-3)19-8-10-22(26)17(2)13-19/h7-10,12-13,20,23,27,30H,4-6,11,14-15H2,1-3H3,(H,28,29)/t20-,23+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340772
PNG
((S)-6-(4-fluoro-3-methylbenzylamino)-2-((R)-2-(4-f...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C23H30F2N2O3/c1-16-13-17(6-11-21(16)25)15-26-12-4-3-5-19(23(28)27-29)14-22(30-2)18-7-9-20(24)10-8-18/h6-11,13,19,22,26,29H,3-5,12,14-15H2,1-2H3,(H,27,28)/t19-,22+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50340784
PNG
((S)-7-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C23H30F2N2O3/c1-30-22(18-8-12-21(25)13-9-18)15-19(23(28)27-29)5-3-2-4-14-26-16-17-6-10-20(24)11-7-17/h6-13,19,22,26,29H,2-5,14-16H2,1H3,(H,27,28)/t19-,22+/m0/s1
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4.60n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50340758
PNG
((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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2.30E+3n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of MMP-12 using OmniMMP as substrate


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50340758
PNG
((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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2.10E+4n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of MMP-9 using OmniMMP as substrate


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50340758
PNG
((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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3.30E+4n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of MMP-1 using OmniMMP as substrate


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (human))
BDBM50340758
PNG
((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of MMP-3 using OmniMMP as substrate


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50340758
PNG
((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of MMP-14 using OmniMMP as substrate


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50340758
PNG
((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50340758
PNG
((S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophen...)
Show SMILES CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
Show InChI InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of human ERG by fluorescence polarization assay


Bioorg Med Chem Lett 22: 2242-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.095
BindingDB Entry DOI: 10.7270/Q2MC912Q
More data for this
Ligand-Target Pair