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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Farnesyl diphosphate synthase' and Ligand = 'BDBM36501'   
Target
(Institution)
LigandTarget
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 diphosphate synthase


(Homo sapiens (Human))
BDBM36501
PNG
(2-(5-chloro-3-methylbenzo[b]thiophen-2-yl)acetic a...)
Show SMILES Cc1c(CC(O)=O)sc2ccc(Cl)cc12
Show InChI InChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)
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PubMed
n/an/a>5.00E+5n/an/an/an/a7.423



Novartis Institutes for Biomedical Research



Assay Description
A biophysical assay using NMR spectroscopy to identify fragments with higher binding affinity to human recombinant FPPS.


Nat Chem Biol 6: 660-6 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36501
PNG
(2-(5-chloro-3-methylbenzo[b]thiophen-2-yl)acetic a...)
Show SMILES Cc1c(CC(O)=O)sc2ccc(Cl)cc12
Show InChI InChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a>5.00E+8n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of FPPS (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)