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BDBM25270 [(6E,11E)-2,6,12,16-tetramethyl-9-phosphonoheptadeca-2,6,11,15-tetraen-9-yl]phosphonic acid::bisphosphonate, 5

SMILES: [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]C([#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])(P([#8])([#8])=O)P([#8])([#8])=O

InChI Key: InChIKey=SQERRIVHBWCION-IWGRKNQJSA-N

Data: 7 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 7 hits for monomerid = 25270   
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
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25270
PNG
([(6E,11E)-2,6,12,16-tetramethyl-9-phosphonoheptade...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]C([#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])(P([#8])([#8])=O)P([#8])([#8])=O
Show InChI InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+
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n/an/a 980n/an/an/an/a7.037



National Taiwan University



Assay Description
The inhibitory activity of each test compound was evaluated by monitoring the formation of [14C]GGPP from FPP, using [14C]IPP as the substrate. To co...


J Med Chem 51: 5594-607 (2008)


Article DOI: 10.1021/jm800325y
BindingDB Entry DOI: 10.7270/Q2028PVT
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25270
PNG
([(6E,11E)-2,6,12,16-tetramethyl-9-phosphonoheptade...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]C([#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])(P([#8])([#8])=O)P([#8])([#8])=O
Show InChI InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+
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n/an/a 200n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of recombinant GGDPS (unknown origin) assessed as decrease in radiolabeld GGPP level using FPP and [14C]IPP as substrate treated with enzy...


Bioorg Med Chem 22: 2791-8 (2014)


Article DOI: 10.1016/j.bmc.2014.03.014
BindingDB Entry DOI: 10.7270/Q2TD9ZWV
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25270
PNG
([(6E,11E)-2,6,12,16-tetramethyl-9-phosphonoheptade...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]C([#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])(P([#8])([#8])=O)P([#8])([#8])=O
Show InChI InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+
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n/an/a 200n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GGDPS expressed in BL21 gold bacteria


Bioorg Med Chem 16: 3652-60 (2008)


Article DOI: 10.1016/j.bmc.2008.02.016
BindingDB Entry DOI: 10.7270/Q2TB17RN
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25270
PNG
([(6E,11E)-2,6,12,16-tetramethyl-9-phosphonoheptade...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]C([#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])(P([#8])([#8])=O)P([#8])([#8])=O
Show InChI InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+
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n/an/a 410n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6 tagged GGPPS expressed in Escherichia coli BL21 using FPP and [14C]IPP as substrate incubated for 10 ...


J Med Chem 55: 3201-15 (2012)


Article DOI: 10.1021/jm201657x
BindingDB Entry DOI: 10.7270/Q29024V1
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25270
PNG
([(6E,11E)-2,6,12,16-tetramethyl-9-phosphonoheptade...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]C([#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])(P([#8])([#8])=O)P([#8])([#8])=O
Show InChI InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+
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n/an/a 200n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria


Bioorg Med Chem 16: 390-9 (2008)


Article DOI: 10.1016/j.bmc.2007.09.029
BindingDB Entry DOI: 10.7270/Q26M37PP
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM25270
PNG
([(6E,11E)-2,6,12,16-tetramethyl-9-phosphonoheptade...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]C([#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])(P([#8])([#8])=O)P([#8])([#8])=O
Show InChI InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+
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n/an/a>1.00E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escherichia coli BL21 using [14C]IPP and GPP as substrate incubated for 10 m...


J Med Chem 55: 3201-15 (2012)


Article DOI: 10.1021/jm201657x
BindingDB Entry DOI: 10.7270/Q29024V1
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM25270
PNG
([(6E,11E)-2,6,12,16-tetramethyl-9-phosphonoheptade...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]C([#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])(P([#8])([#8])=O)P([#8])([#8])=O
Show InChI InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+
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n/an/a>1.00E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human FPPS


Bioorg Med Chem 21: 2229-40 (2013)


Article DOI: 10.1016/j.bmc.2013.02.006
BindingDB Entry DOI: 10.7270/Q2GM88PG
More data for this
Ligand-Target Pair