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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Phospholipase D1' and Ligand = 'BDBM87245'   
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
Phospholipase D1


(Homo sapiens (Human))
BDBM87245
PNG
(CHEMBL492797 | ML272 | N-(2-(4-(2-Oxo-2,3-dihydro-...)
Show SMILES O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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n/an/a 20n/an/an/an/an/an/a



Vanderbilt Specialized Chemistry Center

Curated by PubChem BioAssay


Assay Description
Phospholipase D (PLD) generates the lipid second messenger phosphatidic acid as part of a plethora of cellular functions. Phosphatidic acid (PtdOH) i...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CNK
More data for this
Ligand-Target Pair
Phospholipase D1


(Homo sapiens (Human))
BDBM87245
PNG
(CHEMBL492797 | ML272 | N-(2-(4-(2-Oxo-2,3-dihydro-...)
Show SMILES O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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n/an/a 21n/an/an/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human PLD1 in Calu1 cells


Bioorg Med Chem Lett 19: 1916-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.057
BindingDB Entry DOI: 10.7270/Q2VM4C5W
More data for this
Ligand-Target Pair
Phospholipase D1


(Homo sapiens (Human))
BDBM87245
PNG
(CHEMBL492797 | ML272 | N-(2-(4-(2-Oxo-2,3-dihydro-...)
Show SMILES O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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US Patent
n/an/a 21n/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
The ability of representative disclosed to block influenza infection was assessed in a cell-based assay using A549 human epithelial cells (ATCC CCL-1...


US Patent US9453017 (2016)


BindingDB Entry DOI: 10.7270/Q29K495R
More data for this
Ligand-Target Pair
Phospholipase D1


(Homo sapiens (Human))
BDBM87245
PNG
(CHEMBL492797 | ML272 | N-(2-(4-(2-Oxo-2,3-dihydro-...)
Show SMILES O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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n/an/a 21n/an/an/an/an/an/a



Vanderbilt University



Assay Description
Cells were seeded into 12-well tissue culture plates to reach 90% confluence at the time of assay. All cell types, aside from the HEK293-gfpPLD2 cell...


ACS Chem Biol 10: 421-32 (2015)


Article DOI: 10.1021/cb500828m
BindingDB Entry DOI: 10.7270/Q2H70DK8
More data for this
Ligand-Target Pair
Phospholipase D1


(Homo sapiens (Human))
BDBM87245
PNG
(CHEMBL492797 | ML272 | N-(2-(4-(2-Oxo-2,3-dihydro-...)
Show SMILES O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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US Patent
n/an/a 80n/an/an/an/an/an/a



Vanderbilt University

US Patent


Assay Description
In vitro PLD activity is measured with an exogenous substrate assay as previously described (Brown, H. A. et al. (1993) Cell 75:1137-1144). Briefly, ...


US Patent US9453017 (2016)


BindingDB Entry DOI: 10.7270/Q29K495R
More data for this
Ligand-Target Pair
Phospholipase D1


(Homo sapiens (Human))
BDBM87245
PNG
(CHEMBL492797 | ML272 | N-(2-(4-(2-Oxo-2,3-dihydro-...)
Show SMILES O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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n/an/a 81n/an/an/an/an/a37



Vanderbilt University



Assay Description
PLD in vitro enzymatic assay using phospholipase D1(PLD1).


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Phospholipase D1


(Homo sapiens (Human))
BDBM87245
PNG
(CHEMBL492797 | ML272 | N-(2-(4-(2-Oxo-2,3-dihydro-...)
Show SMILES O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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n/an/a 81n/an/an/an/an/an/a



Vanderbilt Specialized Chemistry Center

Curated by PubChem BioAssay


Assay Description
Phospholipase D (PLD) generates the lipid second messenger phosphatidic acid as part of a plethora of cellular functions. Phosphatidic acid (PtdOH) i...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2SB44BV
More data for this
Ligand-Target Pair
Phospholipase D1


(Homo sapiens (Human))
BDBM87245
PNG
(CHEMBL492797 | ML272 | N-(2-(4-(2-Oxo-2,3-dihydro-...)
Show SMILES O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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n/an/a 240n/an/an/an/an/a37



Vanderbilt University



Assay Description
PLD in vitro enzymatic assay using phospholipase D2(PLD2).


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Phospholipase D1


(Homo sapiens (Human))
BDBM87245
PNG
(CHEMBL492797 | ML272 | N-(2-(4-(2-Oxo-2,3-dihydro-...)
Show SMILES O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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PubMed
n/an/a 255n/an/an/an/an/a37



University of Massachusetts Boston



Assay Description
PLD enzymes (50 nM) were reconstituted with phospholipid vesicle substrates. All assays were performed at 37 C with agitation for 30 min. Reactions...


Chem Biol Drug Des 84: 270-81 (2014)


Article DOI: 10.1111/cbdd.12319
BindingDB Entry DOI: 10.7270/Q2HT2N05
More data for this
Ligand-Target Pair
Phospholipase D1


(Homo sapiens (Human))
BDBM87245
PNG
(CHEMBL492797 | ML272 | N-(2-(4-(2-Oxo-2,3-dihydro-...)
Show SMILES O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/a37



Vanderbilt University



Assay Description
Phopholipase D1(PLD)enzymatic inhibition assay using PLD1.d311


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Phospholipase D1


(Homo sapiens (Human))
BDBM87245
PNG
(CHEMBL492797 | ML272 | N-(2-(4-(2-Oxo-2,3-dihydro-...)
Show SMILES O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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PubMed
n/an/an/an/a 21n/an/an/a37



Vanderbilt University



Assay Description
cell-based assay using human non-small-cell lung cancer cell line, Calu-1


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair
Phospholipase D1


(Homo sapiens (Human))
BDBM87245
PNG
(CHEMBL492797 | ML272 | N-(2-(4-(2-Oxo-2,3-dihydro-...)
Show SMILES O=C(NCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)
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Article
PubMed
n/an/an/an/a 380n/an/an/a37



Vanderbilt University



Assay Description
cell-based assay using HEK293-gfpPLD2 cell line


Nat Chem Biol 5: 108-17 (2009)


Article DOI: 10.1038/nchembio.140
BindingDB Entry DOI: 10.7270/Q2D50KBK
More data for this
Ligand-Target Pair