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Compile Data Set for Download or QSAR

Found 7 hits of ki for monomerid = 12578   
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
Putative farnesyl pyrophosphate synthase


(Cryptosporidium parvum)
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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PubMed
0.0500 -61.2 30.1n/an/an/an/a7.737



University of Toronto



Assay Description
Enzymatic assay using CpNPPPS was assayed using Reed and Rilling method with some modification.


Chem Biol 15: 1296-306 (2008)


Article DOI: 10.1016/j.chembiol.2008.10.017
BindingDB Entry DOI: 10.7270/Q25B00XQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
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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0.0700n/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
3D
3D Structure (crystal)
Farnesyl pyrophosphate synthase


(Leishmania major)
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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10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Leishmania major FPPS expressed in Escherichia coli BL21(DE3) using GPP and [14C]IPP as substrate incubated for 15 mins by ...


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127577
BindingDB Entry DOI: 10.7270/Q2Z60SPV
More data for this
Ligand-Target Pair
Polyprenyl synthetase family protein


(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 pyrophosphate synthase


(Homo sapiens (Human))
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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85.9n/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
3D
3D Structure (crystal)
Geranylgeranyl pyrophosphate synthase BTS1


(Saccharomyces cerevisiae (Yeast))
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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260n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Geranylgeranyl pyrophosphate synthase


(Homo sapiens (Human))
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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2.70E+3n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)