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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Farnesyl pyrophosphate synthase' and Ligand = 'BDBM50520637'   
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))
BDBM50520637
PNG
(CHEMBL4577077 | US11279719, Example I-37)
Show SMILES COc1ccc(NC(=O)c2cccc(c2)-c2nc(NC(P(O)(O)=O)P(O)(O)=O)c3ccsc3n2)cc1F
Show InChI InChI=1S/C21H19FN4O8P2S/c1-34-16-6-5-13(10-15(16)22)23-19(27)12-4-2-3-11(9-12)17-24-18(14-7-8-37-20(14)25-17)26-21(35(28,29)30)36(31,32)33/h2-10,21H,1H3,(H,23,27)(H,24,25,26)(H2,28,29,30)(H2,31,32,33)
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PC sid
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n/an/a 1.30E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human FPPS expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins in presence compound relative to control


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01913
BindingDB Entry DOI: 10.7270/Q28K7F00
More data for this
Ligand-Target Pair
Farnesyl pyrophosphate synthase


(Homo sapiens (Human))
BDBM50520637
PNG
(CHEMBL4577077 | US11279719, Example I-37)
Show SMILES COc1ccc(NC(=O)c2cccc(c2)-c2nc(NC(P(O)(O)=O)P(O)(O)=O)c3ccsc3n2)cc1F
Show InChI InChI=1S/C21H19FN4O8P2S/c1-34-16-6-5-13(10-15(16)22)23-19(27)12-4-2-3-11(9-12)17-24-18(14-7-8-37-20(14)25-17)26-21(35(28,29)30)36(31,32)33/h2-10,21H,1H3,(H,23,27)(H,24,25,26)(H2,28,29,30)(H2,31,32,33)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting


J Med Chem 61: 6904-6917 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00886
BindingDB Entry DOI: 10.7270/Q2CJ8HWF
More data for this
Ligand-Target Pair