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PDB code 3N3L

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
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

  (348/348 = 100%)
(Homo sapiens (Human))
BDBM36502
PNG
(2-(6-Methoxybenzofuran-3-yl)acetic acid, 3 | CID73...)
Show SMILES COc1ccc2c(CC(O)=O)coc2c1
Show InChI InChI=1S/C11H10O4/c1-14-8-2-3-9-7(4-11(12)13)6-15-10(9)5-8/h2-3,5-6H,4H2,1H3,(H,12,13)
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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

  (348/348 = 100%)
(Homo sapiens (Human))
BDBM36502
PNG
(2-(6-Methoxybenzofuran-3-yl)acetic acid, 3 | CID73...)
Show SMILES COc1ccc2c(CC(O)=O)coc2c1
Show InChI InChI=1S/C11H10O4/c1-14-8-2-3-9-7(4-11(12)13)6-15-10(9)5-8/h2-3,5-6H,4H2,1H3,(H,12,13)
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)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output