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Compile Data Set for Download or QSAR

Found 464 hits with Last Name = 'gonzález-pacanowska' and Initial = 'd'   
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
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50195587
PNG
(1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-...)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
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0.860n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50330391
PNG
(5-(3-(benzyloxy)benzyl)-1-((2-hydroxyethoxy)methyl...)
Show SMILES OCCOCn1c(O)c(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)
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1.10n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Uridine phosphorylase (UPase)


(Homo sapiens (Human))
BDBM50330391
PNG
(5-(3-(benzyloxy)benzyl)-1-((2-hydroxyethoxy)methyl...)
Show SMILES OCCOCn1c(O)c(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)
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1.10n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of human uridine phosphorylase


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50330390
PNG
(5'-methylthio-immucillin-H | CHEMBL1275659)
Show SMILES CS[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1cc2nc[nH]c(=O)c2[nH]1 |r|
Show InChI InChI=1S/C11H14N4O3S/c1-19-11-9(17)8(16)6(15-11)5-2-4-7(14-5)10(18)13-3-12-4/h2-3,6,8-9,11,14-17H,1H3,(H,12,13,18)/t6-,8-,9-,11+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



Instituto de Parasitología y Biomedicina López-Neyra

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum PNP expressed in Escherichia coli BL21(DE3) cells by spectrophotometry


Eur J Med Chem 45: 5140-9 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.026
BindingDB Entry DOI: 10.7270/Q24J0FB7
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
BDBM25299
PNG
(1-(2-hydrogen phosphonato-2-hydroxy-2-phosphonoeth...)
Show SMILES OC(C[n+]1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)([O-])=O
Show InChI InChI=1S/C13H15NO7P2/c15-13(22(16,17)18,23(19,20)21)10-14-8-4-7-12(9-14)11-5-2-1-3-6-11/h1-9,15H,10H2,(H3-,16,17,18,19,20,21)
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9n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135836
PNG
(1-(2-Hydroxy-2,2-bis-phosphono-ethyl)-3H-imidazol-...)
Show SMILES OC(C[n+]1cc[nH]c1)(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,(H4,9,10,11,12,13,14)/p+1
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10n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098390
PNG
((3-methylpyridin-2-ylamino)methylenediphosphonic a...)
Show SMILES Cc1cccnc1NC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H12N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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11n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
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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11n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098378
PNG
((1-Hydroxy-1-phosphono-2-pyridin-2-yl-ethyl)-phosp...)
Show SMILES OC(Cc1ccccn1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-3-1-2-4-8-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
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14n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135818
PNG
((pyridin-3-ylamino)methylenediphosphonic acid | 3-...)
Show SMILES OP(O)(=O)C(Nc1cccnc1)P(O)(O)=O
Show InChI InChI=1S/C6H10N2O6P2/c9-15(10,11)6(16(12,13)14)8-5-2-1-3-7-4-5/h1-4,6,8H,(H2,9,10,11)(H2,12,13,14)
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15n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115106
PNG
(2-(pyridin-2-ylamino)ethane-1,1-diyldiphosphonic a...)
Show SMILES OP(O)(=O)C(CNc1ccccn1)P(O)(O)=O
Show InChI InChI=1S/C7H12N2O6P2/c10-16(11,12)7(17(13,14)15)5-9-6-3-1-2-4-8-6/h1-4,7H,5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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16n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
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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16n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115115
PNG
((Cyclohexylamino-phosphono-methyl)-phosphonic acid...)
Show SMILES OP(O)(O)C(=NC1CCCCC1)P(O)(O)=O |w:5.5|
Show InChI InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)8-6-4-2-1-3-5-6/h6,9-11,15H,1-5H2,(H2,12,13,14)
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16n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
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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17n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50113291
PNG
((4-methylpyridin-2-ylamino)methylenediphosphonic a...)
Show SMILES Cc1ccnc(NC(P(O)(O)=O)P(O)(O)=O)c1
Show InChI InChI=1S/C7H12N2O6P2/c1-5-2-3-8-6(4-5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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17n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
BDBM25310
PNG
(1-(2-hydrogen phosphonato-2-hydroxy-2-phosphonoeth...)
Show SMILES OC(C[n+]1ccccc1)(P(O)(O)=O)P(O)([O-])=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H3-,10,11,12,13,14,15)
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18n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135817
PNG
((Bis-phosphono-methyl)-butyl-ammonium | (Butylamin...)
Show SMILES CCCCN=C(P(O)(O)O)P(O)(O)=O |w:4.3|
Show InChI InChI=1S/C5H15NO6P2/c1-2-3-4-6-5(13(7,8)9)14(10,11)12/h7-9,13H,2-4H2,1H3,(H2,10,11,12)
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20n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
BDBM50165352
PNG
(CHEMBL192043 | hydrogen 2-(3-ethylpyridinium-1-yl)...)
Show SMILES CCc1ccc[n+](CC(O)(P(O)(O)=O)P(O)([O-])=O)c1
Show InChI InChI=1S/C9H15NO7P2/c1-2-8-4-3-5-10(6-8)7-9(11,18(12,13)14)19(15,16)17/h3-6,11H,2,7H2,1H3,(H3-,12,13,14,15,16,17)
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20n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
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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20n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
BDBM50165353
PNG
(CHEMBL373332 | hydrogen 2-(3-butylpyridinium-1-yl)...)
Show SMILES CCCCc1ccc[n+](CC(O)(P(O)(O)=O)P(O)([O-])=O)c1
Show InChI InChI=1S/C11H19NO7P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(13,20(14,15)16)21(17,18)19/h4,6-8,13H,2-3,5,9H2,1H3,(H3-,14,15,16,17,18,19)
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20n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135821
PNG
((Bis-phosphono-methyl)-cycloheptyl-ammonium | (Cyc...)
Show SMILES OP(O)(O)C(=NC1CCCCCC1)P(O)(O)=O |w:5.5|
Show InChI InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7,10-12,16H,1-6H2,(H2,13,14,15)
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22n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115109
PNG
((5-chloropyridin-2-ylamino)methylenediphosphonic a...)
Show SMILES OP(O)(=O)C(Nc1ccc(Cl)cn1)P(O)(O)=O
Show InChI InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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23n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135839
PNG
(CHEMBL55464 | [1-Hydroxy-3-(4-phenyl-butylamino)-1...)
Show SMILES OC(CCNCCCCc1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C13H23NO7P2/c15-13(22(16,17)18,23(19,20)21)9-11-14-10-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,14-15H,4-5,8-11H2,(H2,16,17,18)(H2,19,20,21)
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24n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50117260
PNG
(1-hydroxy-3-(methyl(phenethyl)amino)propane-1,1-di...)
Show SMILES CN(CCc1ccccc1)CCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C12H21NO7P2/c1-13(9-7-11-5-3-2-4-6-11)10-8-12(14,21(15,16)17)22(18,19)20/h2-6,14H,7-10H2,1H3,(H2,15,16,17)(H2,18,19,20)
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30n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098389
PNG
(1-hydroxy-2-(1H-imidazol-5-yl)ethane-1,1-diyldipho...)
Show SMILES OC(Cc1cnc[nH]1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)1-4-2-6-3-7-4/h2-3,8H,1H2,(H,6,7)(H2,9,10,11)(H2,12,13,14)
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30n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
BDBM50165349
PNG
(CHEMBL363145 | hydrogen 1-hydroxy-2-(3-methoxypyri...)
Show SMILES COc1ccc[n+](CC(O)(P(O)(O)=O)P(O)([O-])=O)c1
Show InChI InChI=1S/C8H13NO8P2/c1-17-7-3-2-4-9(5-7)6-8(10,18(11,12)13)19(14,15)16/h2-5,10H,6H2,1H3,(H3-,11,12,13,14,15,16)
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30n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115110
PNG
((Pentylamino-phosphono-methyl)-phosphonic acid | (...)
Show SMILES CCCCCN=C(P(O)(O)O)P(O)(O)=O |w:5.4|
Show InChI InChI=1S/C6H17NO6P2/c1-2-3-4-5-7-6(14(8,9)10)15(11,12)13/h8-10,14H,2-5H2,1H3,(H2,11,12,13)
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33n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135833
PNG
((2-methylbutyl)aminomethylene-1,1-bisphosphonate |...)
Show SMILES CCC(C)CN=C(P(O)(O)O)P(O)(O)=O |w:5.4|
Show InChI InChI=1S/C6H17NO6P2/c1-3-5(2)4-7-6(14(8,9)10)15(11,12)13/h5,8-10,14H,3-4H2,1-2H3,(H2,11,12,13)
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34n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
BDBM50165342
PNG
(CHEMBL193356 | hydrogen 1-hydroxy-2-(3-methylpyrid...)
Show SMILES Cc1ccc[n+](CC(O)(P(O)(O)=O)P(O)([O-])=O)c1
Show InChI InChI=1S/C8H13NO7P2/c1-7-3-2-4-9(5-7)6-8(10,17(11,12)13)18(14,15)16/h2-5,10H,6H2,1H3,(H3-,11,12,13,14,15,16)
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38n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135820
PNG
(2-(pyridin-4-ylamino)ethane-1,1-diyldiphosphonic a...)
Show SMILES OP(O)(=O)C(CNc1ccncc1)P(O)(O)=O
Show InChI InChI=1S/C7H12N2O6P2/c10-16(11,12)7(17(13,14)15)5-9-6-1-3-8-4-2-6/h1-4,7H,5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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40n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135835
PNG
((isoquinolin-1-ylamino)methylenediphosphonic acid ...)
Show SMILES OP(O)(=O)C(Nc1nccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)
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41n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135831
PNG
(CHEMBL316844 | [1-Hydroxy-3-(3-phenoxy-propylamino...)
Show SMILES OC(CCNCCCOc1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C12H21NO8P2/c14-12(22(15,16)17,23(18,19)20)7-9-13-8-4-10-21-11-5-2-1-3-6-11/h1-3,5-6,13-14H,4,7-10H2,(H2,15,16,17)(H2,18,19,20)
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43n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM25290
PNG
(CHEMBL56073 | bisphosphonate, 39 | {1-hydroxy-3-[m...)
Show SMILES CN(CCCCc1ccccc1)CCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C14H25NO7P2/c1-15(11-6-5-9-13-7-3-2-4-8-13)12-10-14(16,23(17,18)19)24(20,21)22/h2-4,7-8,16H,5-6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)
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46n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12577
PNG
(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Show SMILES CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
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46n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50117257
PNG
(1-hydroxy-3-(methyl(3-phenylpropyl)amino)propane-1...)
Show SMILES CN(CCCc1ccccc1)CCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C13H23NO7P2/c1-14(10-5-8-12-6-3-2-4-7-12)11-9-13(15,22(16,17)18)23(19,20)21/h2-4,6-7,15H,5,8-11H2,1H3,(H2,16,17,18)(H2,19,20,21)
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47n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50115112
PNG
((Bis-phosphono-methyl)-(3-methyl-butyl)-ammonium |...)
Show SMILES CC(C)CCN=C(P(O)(O)O)P(O)(O)=O |w:5.4|
Show InChI InChI=1S/C6H17NO6P2/c1-5(2)3-4-7-6(14(8,9)10)15(11,12)13/h5,8-10,14H,3-4H2,1-2H3,(H2,11,12,13)
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47n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135838
PNG
((Azepan-1-yl-phosphono-methyl)-phosphonic acid | 1...)
Show SMILES OP(O)(=O)C(N1CCCCCC1)P(O)(O)=O
Show InChI InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)8-5-3-1-2-4-6-8/h7H,1-6H2,(H2,9,10,11)(H2,12,13,14)
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49n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
BDBM50165340
PNG
(BPH-461 | CHEMBL193722 | hydrogen 2-(3-fluoropyrid...)
Show SMILES OC(C[n+]1cccc(F)c1)(P(O)(O)=O)P(O)([O-])=O
Show InChI InChI=1S/C7H10FNO7P2/c8-6-2-1-3-9(4-6)5-7(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H3-,11,12,13,14,15,16)
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50n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135824
PNG
((Bis-phosphono-methyl)-cyclopentyl-ammonium | (Cyc...)
Show SMILES OP(O)(O)C(=NC1CCCC1)P(O)(O)=O |w:5.5|
Show InChI InChI=1S/C6H15NO6P2/c8-14(9,10)6(15(11,12)13)7-5-3-1-2-4-5/h5,8-10,14H,1-4H2,(H2,11,12,13)
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52n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
BDBM50165350
PNG
(CHEMBL192938 | hydrogen 1-hydroxy-2-[3-(3-methylbe...)
Show SMILES Cc1cccc(Cc2ccc[n+](CC(O)(P(O)(O)=O)P(O)([O-])=O)c2)c1
Show InChI InChI=1S/C15H19NO7P2/c1-12-4-2-5-13(8-12)9-14-6-3-7-16(10-14)11-15(17,24(18,19)20)25(21,22)23/h2-8,10,17H,9,11H2,1H3,(H3-,18,19,20,21,22,23)
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70n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
BDBM50165351
PNG
(CHEMBL193619 | sodium hydrogen 1-hydroxy-2-[3-(4-o...)
Show SMILES OC(C[n+]1cccc(c1)-c1ccc([O-])cc1)(P(O)(O)=O)P(O)([O-])=O
Show InChI InChI=1S/C13H15NO8P2/c15-12-5-3-10(4-6-12)11-2-1-7-14(8-11)9-13(16,23(17,18)19)24(20,21)22/h1-8,16H,9H2,(H4-,15,17,18,19,20,21,22)/p-1
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75n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135823
PNG
((Isobutylamino-phosphono-methyl)-phosphonic acid |...)
Show SMILES CC(C)CN=C(P(O)(O)O)P(O)(O)=O |w:4.3|
Show InChI InChI=1S/C5H15NO6P2/c1-4(2)3-6-5(13(7,8)9)14(10,11)12/h4,7-9,13H,3H2,1-2H3,(H2,10,11,12)
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75n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
BDBM50165348
PNG
(CHEMBL425896 | hydrogen 1-hydroxy-2-isoquinolinium...)
Show SMILES OC(C[n+]1ccc2ccccc2c1)(P(O)(O)=O)P(O)([O-])=O
Show InChI InChI=1S/C11H13NO7P2/c13-11(20(14,15)16,21(17,18)19)8-12-6-5-9-3-1-2-4-10(9)7-12/h1-7,13H,8H2,(H3-,14,15,16,17,18,19)
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80n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135829
PNG
((Bis-phosphono-methyl)-nonyl-ammonium | (Nonylamin...)
Show SMILES CCCCCCCCCN=C(P(O)(O)O)P(O)(O)=O |w:9.8|
Show InChI InChI=1S/C10H25NO6P2/c1-2-3-4-5-6-7-8-9-11-10(18(12,13)14)19(15,16)17/h12-14,18H,2-9H2,1H3,(H2,15,16,17)
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86n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM25313
PNG
((4-amino-1-hydroxy-1-phosphonobutyl)phosphonic aci...)
Show SMILES NCCCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
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91n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
BDBM25313
PNG
((4-amino-1-hydroxy-1-phosphonobutyl)phosphonic aci...)
Show SMILES NCCCC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
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95n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50098381
PNG
((3-Amino-1-hydroxy-1-phosphono-butyl)-phosphonic a...)
Show SMILES CC(N)CC(O)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C4H13NO7P2/c1-3(5)2-4(6,13(7,8)9)14(10,11)12/h3,6H,2,5H2,1H3,(H2,7,8,9)(H2,10,11,12)
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100n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135816
PNG
(CHEMBL54480 | [(1-Methyl-hexylamino)-phosphono-met...)
Show SMILES CCCCCC(C)N=C(P(O)(O)O)P(O)(O)=O |w:7.6|
Show InChI InChI=1S/C8H21NO6P2/c1-3-4-5-6-7(2)9-8(16(10,11)12)17(13,14)15/h7,10-12,16H,3-6H2,1-2H3,(H2,13,14,15)
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110n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Plasmodium falciparum (isolate 3D7))
BDBM50165338
PNG
(CHEMBL190258 | hydrogen 2-(4-benzylpyridinium-1-yl...)
Show SMILES OC(C[n+]1ccc(Cc2ccccc2)cc1)(P(O)(O)=O)P(O)([O-])=O
Show InChI InChI=1S/C14H17NO7P2/c16-14(23(17,18)19,24(20,21)22)11-15-8-6-13(7-9-15)10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H3-,17,18,19,20,21,22)
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110n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards Farnesyl diphosphate synthase from leishmania major


J Med Chem 48: 2957-63 (2005)


Article DOI: 10.1021/jm040209d
BindingDB Entry DOI: 10.7270/Q2Z89D7K
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50135832
PNG
((6-methylpyridin-2-ylamino)methylenediphosphonic a...)
Show SMILES Cc1cccc(NC(P(O)(O)=O)P(O)(O)=O)n1
Show InChI InChI=1S/C7H12N2O6P2/c1-5-3-2-4-6(8-5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
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120n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand


J Med Chem 46: 5171-83 (2003)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
More data for this
Ligand-Target Pair
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