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BDBM50340758 (S)-6-(4-fluorobenzylamino)-2-((R)-2-(4-fluorophenyl)-2-methoxyethyl)-N-hydroxyhexanamide::CHEMBL1760318

SMILES: CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1

InChI Key: InChIKey=SZPWYHRMRFNOHH-GHTZIAJQSA-N

Data: 7 KI  2 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50340758   
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 |r|
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 |r|
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)
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 |r|
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 |r|
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 |r|
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 |r|
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 |r|
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
Potassium voltage-gated channel subfamily H member 2


(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 |r|
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
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 |r|
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