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PubMed code 23998921

Compile data set for download or QSAR
Found 19 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 5.20n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
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 FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analy...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50443050
PNG
(CHEMBL3087938)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc(cc1)C1CC1(F)F)P(O)(O)=O
Show InChI InChI=1S/C16H15F2N3O6P2S/c17-16(18)6-11(16)8-1-3-9(4-2-8)12-5-10-13(19-7-20-14(10)30-12)21-15(28(22,23)24)29(25,26)27/h1-5,7,11,15H,6H2,(H,19,20,21)(H2,22,23,24)(H2,25,26,27)
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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 FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50443052
PNG
(CHEMBL3087936)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc(OC2CC2)cc1)P(O)(O)=O
Show InChI InChI=1S/C16H17N3O7P2S/c20-27(21,22)16(28(23,24)25)19-14-12-7-13(29-15(12)18-8-17-14)9-1-3-10(4-2-9)26-11-5-6-11/h1-4,7-8,11,16H,5-6H2,(H,17,18,19)(H2,20,21,22)(H2,23,24,25)
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n/an/a 14n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50443055
PNG
(CHEMBL3087933)
Show SMILES COc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C14H15N3O7P2S/c1-24-9-4-2-8(3-5-9)11-6-10-12(15-7-16-13(10)27-11)17-14(25(18,19)20)26(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)
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n/an/a 15n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
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 recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analy...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
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 18n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50443054
PNG
(CHEMBL3087934)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc(cc1)C(F)(F)F)P(O)(O)=O
Show InChI InChI=1S/C14H12F3N3O6P2S/c15-14(16,17)8-3-1-7(2-4-8)10-5-9-11(18-6-19-12(9)29-10)20-13(27(21,22)23)28(24,25)26/h1-6,13H,(H,18,19,20)(H2,21,22,23)(H2,24,25,26)
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n/an/a 21n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50432306
PNG
(CHEMBL2347862)
Show SMILES Cc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)
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n/an/a 22n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50443051
PNG
(CHEMBL3087937)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc(cc1)C1CC1)P(O)(O)=O
Show InChI InChI=1S/C16H17N3O6P2S/c20-26(21,22)16(27(23,24)25)19-14-12-7-13(28-15(12)18-8-17-14)11-5-3-10(4-6-11)9-1-2-9/h3-9,16H,1-2H2,(H,17,18,19)(H2,20,21,22)(H2,23,24,25)
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n/an/a 39n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50432305
PNG
(CHEMBL2347863)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc2ccccc2c1)P(O)(O)=O
Show InChI InChI=1S/C17H15N3O6P2S/c21-27(22,23)17(28(24,25)26)20-15-13-8-14(29-16(13)19-9-18-15)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,17H,(H,18,19,20)(H2,21,22,23)(H2,24,25,26)
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n/an/a 63n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50443051
PNG
(CHEMBL3087937)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc(cc1)C1CC1)P(O)(O)=O
Show InChI InChI=1S/C16H17N3O6P2S/c20-26(21,22)16(27(23,24)25)19-14-12-7-13(28-15(12)18-8-17-14)11-5-3-10(4-6-11)9-1-2-9/h3-9,16H,1-2H2,(H,17,18,19)(H2,20,21,22)(H2,23,24,25)
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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 FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analy...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50443050
PNG
(CHEMBL3087938)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc(cc1)C1CC1(F)F)P(O)(O)=O
Show InChI InChI=1S/C16H15F2N3O6P2S/c17-16(18)6-11(16)8-1-3-9(4-2-8)12-5-10-13(19-7-20-14(10)30-12)21-15(28(22,23)24)29(25,26)27/h1-5,7,11,15H,6H2,(H,19,20,21)(H2,22,23,24)(H2,25,26,27)
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n/an/a 140n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analy...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50443053
PNG
(CHEMBL3087935)
Show SMILES CC(C)Oc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C16H19N3O7P2S/c1-9(2)26-11-5-3-10(4-6-11)13-7-12-14(17-8-18-15(12)29-13)19-16(27(20,21)22)28(23,24)25/h3-9,16H,1-2H3,(H,17,18,19)(H2,20,21,22)(H2,23,24,25)
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n/an/a 200n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50432305
PNG
(CHEMBL2347863)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc2ccccc2c1)P(O)(O)=O
Show InChI InChI=1S/C17H15N3O6P2S/c21-27(22,23)17(28(24,25)26)20-15-13-8-14(29-16(13)19-9-18-15)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,17H,(H,18,19,20)(H2,21,22,23)(H2,24,25,26)
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n/an/a 250n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analy...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50432306
PNG
(CHEMBL2347862)
Show SMILES Cc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)
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n/an/a 390n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analy...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50443055
PNG
(CHEMBL3087933)
Show SMILES COc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C14H15N3O7P2S/c1-24-9-4-2-8(3-5-9)11-6-10-12(15-7-16-13(10)27-11)17-14(25(18,19)20)26(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)
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n/an/a 440n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analy...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36510
PNG
(1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic a...)
Show SMILES OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O
Show InChI InChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)
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n/an/a 920n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scinti...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36510
PNG
(1-(Carboxymethyl)-1H-benzo[g]indole-2-carboxylic a...)
Show SMILES OC(=O)Cn1c(cc2ccc3ccccc3c12)C(O)=O
Show InChI InChI=1S/C15H11NO4/c17-13(18)8-16-12(15(19)20)7-10-6-5-9-3-1-2-4-11(9)14(10)16/h1-7H,8H2,(H,17,18)(H,19,20)
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n/an/a 2.00E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analy...


J Med Chem 56: 7939-50 (2013)


Article DOI: 10.1021/jm400946f
BindingDB Entry DOI: 10.7270/Q20V8F6B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%