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Compile Data Set for Download or QSAR

Found 4 hits with Last Name = 'scala' and Initial = 'r'   
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 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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Article
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n/an/a 60n/an/an/an/an/an/a



University of Bari "A. Moro"

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His6-tagged FPPS expressed in Escherichia coli BL21 using DMAPP and IPP as substrates pretreated for 15 mi...


Eur J Med Chem 158: 184-200 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.044
BindingDB Entry DOI: 10.7270/Q2MS3WFV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl pyrophosphate 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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PC sid
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Article
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n/an/a 70n/an/an/an/an/an/a



University of Bari "A. Moro"

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His6-tagged FPPS expressed in Escherichia coli BL21 using DMAPP and IPP as substrates pretreated for 15 mi...


Eur J Med Chem 158: 184-200 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.044
BindingDB Entry DOI: 10.7270/Q2MS3WFV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50467273
PNG
(CHEMBL4283512)
Show SMILES OC(CNc1ncccn1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C6H11N3O7P2/c10-6(17(11,12)13,18(14,15)16)4-9-5-7-2-1-3-8-5/h1-3,10H,4H2,(H,7,8,9)(H2,11,12,13)(H2,14,15,16)
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PC cid
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n/an/a 310n/an/an/an/an/an/a



University of Bari "A. Moro"

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His6-tagged FPPS expressed in Escherichia coli BL21 using DMAPP and IPP as substrates pretreated for 15 mi...


Eur J Med Chem 158: 184-200 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.044
BindingDB Entry DOI: 10.7270/Q2MS3WFV
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50467272
PNG
(CHEMBL4279995)
Show SMILES OC(CCNc1ncc2ccccc2n1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C11H15N3O7P2/c15-11(22(16,17)18,23(19,20)21)5-6-12-10-13-7-8-3-1-2-4-9(8)14-10/h1-4,7,15H,5-6H2,(H,12,13,14)(H2,16,17,18)(H2,19,20,21)
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n/an/a 4.10E+4n/an/an/an/an/an/a



University of Bari "A. Moro"

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His6-tagged FPPS expressed in Escherichia coli BL21 using DMAPP and IPP as substrates pretreated for 15 mi...


Eur J Med Chem 158: 184-200 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.044
BindingDB Entry DOI: 10.7270/Q2MS3WFV
More data for this
Ligand-Target Pair