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PubMed code 22884353

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
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 diphosphate 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 11n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prio...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50421091
PNG
(CHEMBL2088336)
Show SMILES OP(O)(=O)C(Nc1cc(ccn1)-c1ccc(OC2CC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-14-9-11(7-8-16-14)10-1-3-12(4-2-10)24-13-5-6-13/h1-4,7-9,13,15H,5-6H2,(H,16,17)(H2,18,19,20)(H2,21,22,23)
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n/an/a 12n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prio...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50421094
PNG
(CHEMBL2088339)
Show SMILES OP(O)(=O)C(Nc1cncc(c1)-c1ccc(OC2CC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23)
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n/an/a 16n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prio...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50386555
PNG
(CHEMBL2048241)
Show SMILES CC(C)Oc1ccc(cc1)-c1ccnc(NC(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C15H20N2O7P2/c1-10(2)24-13-5-3-11(4-6-13)12-7-8-16-14(9-12)17-15(25(18,19)20)26(21,22)23/h3-10,15H,1-2H3,(H,16,17)(H2,18,19,20)(H2,21,22,23)
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n/an/a 28n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prio...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50386552
PNG
(CHEMBL2048238)
Show SMILES OP(O)(=O)C(Nc1cncc(c1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C12H14N2O6P2/c15-21(16,17)12(22(18,19)20)14-11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-8,12,14H,(H2,15,16,17)(H2,18,19,20)
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n/an/a 47n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prio...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50421093
PNG
(CHEMBL2088338)
Show SMILES CC(C)Oc1ccc(cc1)-c1cncc(NC(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C15H20N2O7P2/c1-10(2)24-14-5-3-11(4-6-14)12-7-13(9-16-8-12)17-15(25(18,19)20)26(21,22)23/h3-10,15,17H,1-2H3,(H2,18,19,20)(H2,21,22,23)
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n/an/a 60n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prio...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115104
PNG
((pyridin-2-ylamino)methylenediphosphonic acid | 2-...)
Show SMILES OP(O)(=O)C(Nc1ccccn1)P(O)(O)=O
Show InChI InChI=1S/C6H10N2O6P2/c9-15(10,11)6(16(12,13)14)8-5-3-1-2-4-7-5/h1-4,6H,(H,7,8)(H2,9,10,11)(H2,12,13,14)
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n/an/a 85n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prio...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM25259
PNG
(3-(decyloxy)-1-(2-hydrogen phosphonato-2-phosphono...)
Show SMILES CCCCCCCCCCOc1ccc[n+](CC(P(O)(O)=O)P(O)([O-])=O)c1
Show InChI InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-13-25-16-11-10-12-18(14-16)15-17(26(19,20)21)27(22,23)24/h10-12,14,17H,2-9,13,15H2,1H3,(H3-,19,20,21,22,23,24)
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n/an/a 100n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human FPPS using GPP and [3H]IPP as substrate by scintillation counting


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50421090
PNG
(CHEMBL2048247)
Show SMILES COc1ccc(cc1)-c1ccnc(NC(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C13H16N2O7P2/c1-22-11-4-2-9(3-5-11)10-6-7-14-12(8-10)15-13(23(16,17)18)24(19,20)21/h2-8,13H,1H3,(H,14,15)(H2,16,17,18)(H2,19,20,21)
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n/an/a 115n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prio...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50386553
PNG
(CHEMBL2048239)
Show SMILES OP(O)(=O)C(Nc1cc(ccn1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C12H14N2O6P2/c15-21(16,17)12(22(18,19)20)14-11-8-10(6-7-13-11)9-4-2-1-3-5-9/h1-8,12H,(H,13,14)(H2,15,16,17)(H2,18,19,20)
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n/an/a 150n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prio...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50386551
PNG
(CHEMBL2048237)
Show SMILES OP(O)(=O)C(Cc1cncc(c1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)7-10-6-12(9-14-8-10)11-4-2-1-3-5-11/h1-6,8-9,13H,7H2,(H2,15,16,17)(H2,18,19,20)
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n/an/a 164n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prio...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25259
PNG
(3-(decyloxy)-1-(2-hydrogen phosphonato-2-phosphono...)
Show SMILES CCCCCCCCCCOc1ccc[n+](CC(P(O)(O)=O)P(O)([O-])=O)c1
Show InChI InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-13-25-16-11-10-12-18(14-16)15-17(26(19,20)21)27(22,23)24/h10-12,14,17H,2-9,13,15H2,1H3,(H3-,19,20,21,22,23,24)
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n/an/a 280n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GGPS using [14C]-IPP as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by scintil...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50421095
PNG
(CHEMBL2088342)
Show SMILES OP(O)(=O)C(Nc1cncc(c1)-c1ccc(NC(=O)C2CC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C16H19N3O7P2/c20-15(11-1-2-11)18-13-5-3-10(4-6-13)12-7-14(9-17-8-12)19-16(27(21,22)23)28(24,25)26/h3-9,11,16,19H,1-2H2,(H,18,20)(H2,21,22,23)(H2,24,25,26)
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n/an/a>1.00E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prio...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50421092
PNG
(CHEMBL2088337)
Show SMILES OP(O)(=O)C(Nc1cncc(Cc2ccccc2)c1)P(O)(O)=O
Show InChI InChI=1S/C13H16N2O6P2/c16-22(17,18)13(23(19,20)21)15-12-7-11(8-14-9-12)6-10-4-2-1-3-5-10/h1-5,7-9,13,15H,6H2,(H2,16,17,18)(H2,19,20,21)
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n/an/a 1.00E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prio...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50421089
PNG
(CHEMBL2088344)
Show SMILES CC(C)NC(=O)c1ccnc(NC(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C10H17N3O7P2/c1-6(2)12-9(14)7-3-4-11-8(5-7)13-10(21(15,16)17)22(18,19)20/h3-6,10H,1-2H3,(H,11,13)(H,12,14)(H2,15,16,17)(H2,18,19,20)
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n/an/a 1.00E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli BL21(DE3) using GPP and [3H]IPP as substrate incubated for 5 mins prio...


Bioorg Med Chem 20: 5583-91 (2012)


Article DOI: 10.1016/j.bmc.2012.07.019
BindingDB Entry DOI: 10.7270/Q2J67J6M
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%