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Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'born' and Initial = 'ej'   
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
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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n/an/a 6n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of FDPS (unknown origin)

Bioorg Med Chem Lett 25: 2331-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.021
BindingDB Entry DOI: 10.7270/Q2M61MZN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Geranylgeranyl pyrophosphate 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 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 pyrophosphate synthase


(Homo sapiens (Human))		BDBM50013157
PNG
(CHEMBL3262352)
Show SMILES [Na+].[Na+].[Na+].[Na+].[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]/[#6]-n1cc(-[#6]-[#6](P([#8-])([#8-])=O)P([#8-])([#8-])=O)nn1
Show InChI InChI=1S/C14H25N3O6P2.4Na/c1-11(2)5-4-6-12(3)7-8-17-10-13(15-16-17)9-14(24(18,19)20)25(21,22)23;;;;/h5,7,10,14H,4,6,8-9H2,1-3H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4/b12-7-;;;;
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n/an/a 380n/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 pyrophosphate synthase


(Homo sapiens (Human))		BDBM50013156
PNG
(CHEMBL3262351)
Show SMILES [Na+].[Na+].[Na+].[Na+].[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-n1cc(-[#6]-[#6](P([#8-])([#8-])=O)P([#8-])([#8-])=O)nn1
Show InChI InChI=1S/C14H25N3O6P2.4Na/c1-11(2)5-4-6-12(3)7-8-17-10-13(15-16-17)9-14(24(18,19)20)25(21,22)23;;;;/h5,7,10,14H,4,6,8-9H2,1-3H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4/b12-7+;;;;
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n/an/a 1.70E+4n/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 pyrophosphate synthase


(Homo sapiens (Human))		BDBM50013159
PNG
(CHEMBL3262354)
Show SMILES [Na+].[Na+].[Na+].[Na+].[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#8]-[#6@@H]1-[#6]-n1cc(-[#6]-[#6](P([#8-])([#8-])=O)P([#8-])([#8-])=O)nn1 |r|
Show InChI InChI=1S/C14H25N3O7P2.4Na/c1-10(2)5-4-6-14(3)12(24-14)9-17-8-11(15-16-17)7-13(25(18,19)20)26(21,22)23;;;;/h5,8,12-13H,4,6-7,9H2,1-3H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4/t12-,14+;;;;/m1..../s1
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n/an/a 1.70E+4n/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 pyrophosphate synthase


(Homo sapiens (Human))		BDBM50013156
PNG
(CHEMBL3262351)
Show SMILES [Na+].[Na+].[Na+].[Na+].[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-n1cc(-[#6]-[#6](P([#8-])([#8-])=O)P([#8-])([#8-])=O)nn1
Show InChI InChI=1S/C14H25N3O6P2.4Na/c1-11(2)5-4-6-12(3)7-8-17-10-13(15-16-17)9-14(24(18,19)20)25(21,22)23;;;;/h5,7,10,14H,4,6,8-9H2,1-3H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4/b12-7+;;;;
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n/an/a 1.70E+4n/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 pyrophosphate synthase


(Homo sapiens (Human))		BDBM50013158
PNG
(CHEMBL3262353)
Show SMILES [Na+].[Na+].[Na+].[Na+].[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@@]1([#6])[#8]-[#6@@H]1-[#6]-n1cc(-[#6]-[#6](P([#8-])([#8-])=O)P([#8-])([#8-])=O)nn1 |r|
Show InChI InChI=1S/C14H25N3O7P2.4Na/c1-10(2)5-4-6-14(3)12(24-14)9-17-8-11(15-16-17)7-13(25(18,19)20)26(21,22)23;;;;/h5,8,12-13H,4,6-7,9H2,1-3H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4/t12-,14-;;;;/m1..../s1
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n/an/a 2.30E+4n/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
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM50013158
PNG
(CHEMBL3262353)
Show SMILES [Na+].[Na+].[Na+].[Na+].[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@@]1([#6])[#8]-[#6@@H]1-[#6]-n1cc(-[#6]-[#6](P([#8-])([#8-])=O)P([#8-])([#8-])=O)nn1 |r|
Show InChI InChI=1S/C14H25N3O7P2.4Na/c1-10(2)5-4-6-14(3)12(24-14)9-17-8-11(15-16-17)7-13(25(18,19)20)26(21,22)23;;;;/h5,8,12-13H,4,6-7,9H2,1-3H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4/t12-,14-;;;;/m1..../s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


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

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
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM50013159
PNG
(CHEMBL3262354)
Show SMILES [Na+].[Na+].[Na+].[Na+].[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#8]-[#6@@H]1-[#6]-n1cc(-[#6]-[#6](P([#8-])([#8-])=O)P([#8-])([#8-])=O)nn1 |r|
Show InChI InChI=1S/C14H25N3O7P2.4Na/c1-10(2)5-4-6-14(3)12(24-14)9-17-8-11(15-16-17)7-13(25(18,19)20)26(21,22)23;;;;/h5,8,12-13H,4,6-7,9H2,1-3H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4/t12-,14+;;;;/m1..../s1
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n/an/a 4.70E+4n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


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

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
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM50013156
PNG
(CHEMBL3262351)
Show SMILES [Na+].[Na+].[Na+].[Na+].[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-n1cc(-[#6]-[#6](P([#8-])([#8-])=O)P([#8-])([#8-])=O)nn1
Show InChI InChI=1S/C14H25N3O6P2.4Na/c1-11(2)5-4-6-12(3)7-8-17-10-13(15-16-17)9-14(24(18,19)20)25(21,22)23;;;;/h5,7,10,14H,4,6,8-9H2,1-3H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4/b12-7+;;;;
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n/an/a 5.70E+4n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


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

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
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM50013156
PNG
(CHEMBL3262351)
Show SMILES [Na+].[Na+].[Na+].[Na+].[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-n1cc(-[#6]-[#6](P([#8-])([#8-])=O)P([#8-])([#8-])=O)nn1
Show InChI InChI=1S/C14H25N3O6P2.4Na/c1-11(2)5-4-6-12(3)7-8-17-10-13(15-16-17)9-14(24(18,19)20)25(21,22)23;;;;/h5,7,10,14H,4,6,8-9H2,1-3H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4/b12-7+;;;;
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n/an/a 5.70E+4n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


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

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
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM50013157
PNG
(CHEMBL3262352)
Show SMILES [Na+].[Na+].[Na+].[Na+].[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]/[#6]-n1cc(-[#6]-[#6](P([#8-])([#8-])=O)P([#8-])([#8-])=O)nn1
Show InChI InChI=1S/C14H25N3O6P2.4Na/c1-11(2)5-4-6-12(3)7-8-17-10-13(15-16-17)9-14(24(18,19)20)25(21,22)23;;;;/h5,7,10,14H,4,6,8-9H2,1-3H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4/b12-7-;;;;
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n/an/a 7.90E+4n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


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

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
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM50226002
PNG
((R)-2-hydroxy-2-phosphono-3-(pyridin-3-yl)propanoi...)
Show SMILES OC(=O)C(O)(Cc1cccnc1)P(O)(O)=O
Show InChI InChI=1S/C8H10NO6P/c10-7(11)8(12,16(13,14)15)4-6-2-1-3-9-5-6/h1-3,5,12H,4H2,(H,10,11)(H2,13,14,15)
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n/an/a 2.00E+5n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


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

Bioorg Med Chem Lett 25: 2331-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.021
BindingDB Entry DOI: 10.7270/Q2M61MZN
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM50083066
PNG
(CHEMBL240776)
Show SMILES OC(=O)C(Cc1cccnc1)P(O)(O)=O
Show InChI InChI=1S/C8H10NO5P/c10-8(11)7(15(12,13)14)4-6-2-1-3-9-5-6/h1-3,5,7H,4H2,(H,10,11)(H2,12,13,14)
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n/an/a 1.00E+6n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


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

Bioorg Med Chem Lett 25: 2331-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.021
BindingDB Entry DOI: 10.7270/Q2M61MZN
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM50083067
PNG
(CHEMBL3422846)
Show SMILES OC(=O)C(Cc1ccc[n+]([O-])c1)P(O)(O)=O
Show InChI InChI=1S/C8H10NO6P/c10-8(11)7(16(13,14)15)4-6-2-1-3-9(12)5-6/h1-3,5,7H,4H2,(H,10,11)(H2,13,14,15)
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n/an/a>2.00E+6n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


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

Bioorg Med Chem Lett 25: 2331-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.021
BindingDB Entry DOI: 10.7270/Q2M61MZN
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM50083065
PNG
(CHEMBL3422845)
Show SMILES OC(=O)C(O)(Cc1ccc[n+]([O-])c1)P(O)(O)=O
Show InChI InChI=1S/C8H10NO7P/c10-7(11)8(12,17(14,15)16)4-6-2-1-3-9(13)5-6/h1-3,5,12H,4H2,(H,10,11)(H2,14,15,16)
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n/an/a 2.00E+6n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


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

Bioorg Med Chem Lett 25: 2331-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.021
BindingDB Entry DOI: 10.7270/Q2M61MZN
More data for this
Ligand-Target Pair