BDBM12577 Bisphosphonate 2::CHEMBL997::JMC515594 Compound 53::{1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acid

SMILES CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O

InChI Key InChIKey=MPBVHIBUJCELCL-UHFFFAOYSA-N

Data  3 KI  9 IC50  2 ITC

PDB links: 4 PDB IDs match this monomer.

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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 12577   

TargetFarnesyl pyrophosphate synthase(Human)
University of Oxford

Curated by ChEMBL
LigandPNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Affinity DataKi:  3.60nMAssay Description:Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 minsMore data for this Ligand-Target Pair
TargetFarnesyl pyrophosphate synthase(Human)
University of Oxford

Curated by ChEMBL
LigandPNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Affinity DataKi:  46nMAssay Description:Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligandMore data for this Ligand-Target Pair
TargetFarnesyl pyrophosphate synthase(Human)
University of Oxford

Curated by ChEMBL
LigandPNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Affinity DataKi:  195nMAssay Description:Inhibition of human recombinant FPPS expressed in Escherichia coli BL21More data for this Ligand-Target Pair
TargetFarnesyl pyrophosphate synthase(Human)
University of Oxford

Curated by ChEMBL
LigandPNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Affinity DataIC50:  20nMAssay Description:Inhibitory activity against the human recombinant FPPSase(Farnesyl diphosphate) enzymeMore data for this Ligand-Target Pair
TargetFarnesyl pyrophosphate synthase(Human)
University of Oxford

Curated by ChEMBL
LigandPNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Affinity DataIC50:  20nMAssay Description:Antagonist activity was determined against beta-1 adrenergic receptor in spontaneously beating rat atriaMore data for this Ligand-Target Pair
TargetFarnesyl pyrophosphate synthase(Human)
University of Oxford

Curated by ChEMBL
LigandPNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Affinity DataIC50:  25.4nMAssay Description:Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 minsMore data for this Ligand-Target Pair
TargetFarnesyl pyrophosphate synthase(Human)
University of Oxford

Curated by ChEMBL
LigandPNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Affinity DataIC50:  1.05E+3nMAssay Description:Inhibition of human recombinant FPPS expressed in Escherichia coli BL21More data for this Ligand-Target Pair
TargetFarnesyl pyrophosphate synthase(Human)
University of Oxford

Curated by ChEMBL
LigandPNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Affinity DataIC50:  479nMAssay Description:Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)More data for this Ligand-Target Pair
TargetGeranylgeranyl pyrophosphate synthase(Human)
University of Illinois At Urbana-Champaign

Curated by ChEMBL
LigandPNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Affinity DataIC50:  8.30E+4nMAssay Description:Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase).More data for this Ligand-Target Pair
TargetFarnesyl pyrophosphate synthase(Human)
University of Oxford

Curated by ChEMBL
LigandPNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Affinity DataIC50:  480nMAssay Description:Inhibitory activity against farnesyl Pyrophosphate Synthase was determinedMore data for this Ligand-Target Pair
TargetGeranylgeranyl pyrophosphate synthase(Human)
University of Illinois At Urbana-Champaign

Curated by ChEMBL
LigandPNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Affinity DataIC50:  7.94E+4nMAssay Description:The inhibitory activity of each test compound was evaluated by monitoring the formation of [14C]GGPP from FPP, using [14C]IPP as the substrate. To co...More data for this Ligand-Target Pair
TargetSqualene synthase(Rat)
University of Turin

Curated by ChEMBL
LigandPNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
Affinity DataIC50:  640nMAssay Description:Inhibition of squalene synthase in rat liver microsomes assessed as conversion of [1-3H]FPP to [3H]squalene level after 60 mins by liquid scintillati...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 12577   

CellFarnesyl Diphosphate Synthase (FPPS)(Trypanosoma brucei)
University of Illinois At Urbana-Champaign

SyringePNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
ITC DataΔG°: -9.13kcal/mole −TΔS°: -15.2kcal/mole ΔH°: 6.02kcal/mole logk: 5.07E+6
pH: 7.4 T: 26.85°C 
CellFarnesyl Diphosphate Synthase (FPPS)(Trypanosoma brucei)
University of Illinois At Urbana-Champaign

SyringePNGBDBM12577(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)
ITC DataΔG°: -8.38kcal/mole −TΔS°: -11.4kcal/mole ΔH°: 2.91kcal/mole logk: 1.43E+6
pH: 8.5 T: 26.85°C