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PDB code 2F94

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 8 hits 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

  (348/348 = 100%)
(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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PubMed
3.60n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase

  (348/348 = 100%)
(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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase

  (348/348 = 100%)
(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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195n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase

  (348/348 = 100%)
(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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n/an/a 20n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against the human recombinant FPPSase(Farnesyl diphosphate) enzyme


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase

  (348/348 = 100%)
(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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PubMed
n/an/a 25.4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase

  (348/348 = 100%)
(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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PubMed
n/an/a 479n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)


J Med Chem 46: 5171-83 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase

  (348/348 = 100%)
(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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PubMed
n/an/a 480n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against farnesyl Pyrophosphate Synthase was determined


J Med Chem 46: 5171-83 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase

  (348/348 = 100%)
(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)
PDB
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PubMed
n/an/a 1.05E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21


J Med Chem 51: 2187-95 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output