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PubMed code 22390415

Compile data set for download or QSAR
Found 28 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))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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n/an/a 4.10n/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 [3H]IPP and GPP as substrate incubated for 10 mi...


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
3D
3D Structure (crystal)
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 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
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 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
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50386558
PNG
(CHEMBL2048244)
Show SMILES OP(O)(=O)C(Nc1cc(ccn1)-c1ccc(OC2CCCC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C17H22N2O7P2/c20-27(21,22)17(28(23,24)25)19-16-11-13(9-10-18-16)12-5-7-15(8-6-12)26-14-3-1-2-4-14/h5-11,14,17H,1-4H2,(H,18,19)(H2,20,21,22)(H2,23,24,25)
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n/an/a 32n/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))
BDBM50386557
PNG
(CHEMBL2048243)
Show SMILES Cc1ccc(cc1)-c1ccnc(NC(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C13H16N2O6P2/c1-9-2-4-10(5-3-9)11-6-7-14-12(8-11)15-13(22(16,17)18)23(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 35n/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))
BDBM50386556
PNG
(CHEMBL2048242)
Show SMILES OP(O)(=O)C(Nc1cc(ccn1)-c1ccc(OC2CCC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C16H20N2O7P2/c19-26(20,21)16(27(22,23)24)18-15-10-12(8-9-17-15)11-4-6-14(7-5-11)25-13-2-1-3-13/h4-10,13,16H,1-3H2,(H,17,18)(H2,19,20,21)(H2,22,23,24)
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n/an/a 35n/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))
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 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))
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 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))
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 FPP and [3H]-IPP as substrate incubated for 30 mins prior to substrate addition measured after 20 mins by scintillatio...


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))
BDBM50386550
PNG
(CHEMBL2048236)
Show SMILES OP(O)(=O)C(F)(Cc1cncc(c1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C13H14FNO6P2/c14-13(22(16,17)18,23(19,20)21)7-10-6-12(9-15-8-10)11-4-2-1-3-5-11/h1-6,8-9H,7H2,(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 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))
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 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))
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 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
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 GGPPS using [14C]-IPP as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by scinti...


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 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
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50386554
PNG
(CHEMBL2048240)
Show SMILES OP(O)(=O)C(Nc1cc(ccn1)-c1ccc2[nH]ncc2c1)P(O)(O)=O
Show InChI InChI=1S/C13H14N4O6P2/c18-24(19,20)13(25(21,22)23)16-12-6-9(3-4-14-12)8-1-2-11-10(5-8)7-15-17-11/h1-7,13H,(H,14,16)(H,15,17)(H2,18,19,20)(H2,21,22,23)
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n/an/a 430n/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))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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n/an/a 475n/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 [3H]IPP and GPP as substrate measured after 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
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50327500
PNG
(2-(5-(1H-indazol-5-yl)pyridin-3-yl)-1-fluoroethane...)
Show SMILES OP(O)(=O)C(F)(Cc1cncc(c1)-c1ccc2[nH]ncc2c1)P(O)(O)=O
Show InChI InChI=1S/C14H14FN3O6P2/c15-14(25(19,20)21,26(22,23)24)5-9-3-11(7-16-6-9)10-1-2-13-12(4-10)8-17-18-13/h1-4,6-8H,5H2,(H,17,18)(H2,19,20,21)(H2,22,23,24)
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n/an/a 520n/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))
BDBM50386558
PNG
(CHEMBL2048244)
Show SMILES OP(O)(=O)C(Nc1cc(ccn1)-c1ccc(OC2CCCC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C17H22N2O7P2/c20-27(21,22)17(28(23,24)25)19-16-11-13(9-10-18-16)12-5-7-15(8-6-12)26-14-3-1-2-4-14/h5-11,14,17H,1-4H2,(H,18,19)(H2,20,21,22)(H2,23,24,25)
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n/an/a 785n/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 [3H]IPP and GPP as substrate measured after 20 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))
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 860n/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 [3H]IPP and GPP as substrate measured after 20 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
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 1.39E+3n/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 [3H]IPP and GPP as substrate measured after 20 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
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50386556
PNG
(CHEMBL2048242)
Show SMILES OP(O)(=O)C(Nc1cc(ccn1)-c1ccc(OC2CCC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C16H20N2O7P2/c19-26(20,21)16(27(22,23)24)18-15-10-12(8-9-17-15)11-4-6-14(7-5-11)25-13-2-1-3-13/h4-10,13,16H,1-3H2,(H,17,18)(H2,19,20,21)(H2,22,23,24)
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n/an/a 2.09E+3n/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 [3H]IPP and GPP as substrate measured after 20 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 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))
BDBM50138040
PNG
((biphenyl-3-ylamino)methylenediphosphonic acid | B...)
Show SMILES OP(O)(=O)C(Nc1cccc(c1)-c1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C13H15NO6P2/c15-21(16,17)13(22(18,19)20)14-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
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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
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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n/an/a>1.00E+5n/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))
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>1.00E+5n/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))
BDBM50386558
PNG
(CHEMBL2048244)
Show SMILES OP(O)(=O)C(Nc1cc(ccn1)-c1ccc(OC2CCCC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C17H22N2O7P2/c20-27(21,22)17(28(23,24)25)19-16-11-13(9-10-18-16)12-5-7-15(8-6-12)26-14-3-1-2-4-14/h5-11,14,17H,1-4H2,(H,18,19)(H2,20,21,22)(H2,23,24,25)
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n/an/a>1.00E+5n/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))
BDBM50386556
PNG
(CHEMBL2048242)
Show SMILES OP(O)(=O)C(Nc1cc(ccn1)-c1ccc(OC2CCC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C16H20N2O7P2/c19-26(20,21)16(27(22,23)24)18-15-10-12(8-9-17-15)11-4-6-14(7-5-11)25-13-2-1-3-13/h4-10,13,16H,1-3H2,(H,17,18)(H2,19,20,21)(H2,22,23,24)
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n/an/a>1.00E+5n/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))
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>1.00E+5n/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
* indicates data uncertainty>20%