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PubMed code 23477945

Compile data set for download or QSAR
Found 3 hits of 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 pyrophosphate synthase


(Homo sapiens (Human))		BDBM50432305
PNG
(CHEMBL2347863)
Show SMILES OP(O)(=O)C(Nc1ncnc2sc(cc12)-c1ccc2ccccc2c1)P(O)(O)=O
Show InChI InChI=1S/C17H15N3O6P2S/c21-27(22,23)17(28(24,25)26)20-15-13-8-14(29-16(13)19-9-18-15)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,17H,(H,18,19,20)(H2,21,22,23)(H2,24,25,26)
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n/an/a 250n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged FPPS transfected in Escherichia coli BL21 (DE3) cells using GPP and [3H]-IPP as substrate incu...

Bioorg Med Chem 21: 2229-40 (2013)


Article DOI: 10.1016/j.bmc.2013.02.006
BindingDB Entry DOI: 10.7270/Q2GM88PG
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM50432306
PNG
(CHEMBL2347862)
Show SMILES Cc1ccc(cc1)-c1cc2c(NC(P(O)(O)=O)P(O)(O)=O)ncnc2s1
Show InChI InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23)
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n/an/a 390n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged FPPS transfected in Escherichia coli BL21 (DE3) cells using GPP and [3H]-IPP as substrate incu...

Bioorg Med Chem 21: 2229-40 (2013)


Article DOI: 10.1016/j.bmc.2013.02.006
BindingDB Entry DOI: 10.7270/Q2GM88PG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))		BDBM25270
PNG
([(6E,11E)-2,6,12,16-tetramethyl-9-phosphonoheptade...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]C([#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])(P([#8])([#8])=O)P([#8])([#8])=O
Show InChI InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+
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n/an/a>1.00E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human FPPS

Bioorg Med Chem 21: 2229-40 (2013)


Article DOI: 10.1016/j.bmc.2013.02.006
BindingDB Entry DOI: 10.7270/Q2GM88PG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%