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BDBM50098378 (1-Hydroxy-1-phosphono-2-pyridin-2-yl-ethyl)-phosphonic acid::1-hydroxy-2-(pyridin-2-yl)ethane-1,1-diyldiphosphonic acid::2-(2-Hydroxy-2,2-bis-phosphono-ethyl)-pyridinium::2-(2-pyridyl)-1-hydroxy-ethane-1,1-bisphosphonate::CHEMBL434024

SMILES: OC(Cc1ccccn1)(P(O)(O)=O)P(O)(O)=O

InChI Key: InChIKey=XXNASZAYANFLID-UHFFFAOYSA-N

Data: 3 KI  5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50098378   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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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Article
PubMed
0.740n/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)


Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18
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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Article
PubMed
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))
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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Article
PubMed
59.3n/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)


Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18
More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Aquifex aeolicus)
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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PubMed
n/an/a 4.85E+5n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate


J Am Chem Soc 132: 6719-27 (2010)


BindingDB Entry DOI: 10.7270/Q2474DQ5
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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Article
PubMed
n/an/a 9.20n/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)


Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18
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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Article
PubMed
n/an/a 140n/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)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
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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Article
PubMed
n/an/a 141n/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)


Article DOI: 10.1021/jm0302344
BindingDB Entry DOI: 10.7270/Q24M93Z8
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)
PDB
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Reactome pathway
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PC sid
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Article
PubMed
n/an/a 349n/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)


Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18
More data for this
Ligand-Target Pair