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BDBM36500 2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid, 1::CID205058

SMILES: OC(=O)Cc1csc2ccc(Cl)cc12

InChI Key: InChIKey=QQKKTOPRRGBBCT-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 36500   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36500
PNG
(2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid, 1 | ...)
Show SMILES OC(=O)Cc1csc2ccc(Cl)cc12
Show InChI InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
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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)
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM36500
PNG
(2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid, 1 | ...)
Show SMILES OC(=O)Cc1csc2ccc(Cl)cc12
Show InChI InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents

MMDB
PDB
Article
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)