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BDBM50172468 1-(4-Benzo[b]thiophen-3-yl-3-fluoro-phenyl)-cyclopropanecarboxylic acid::CHEMBL196946

SMILES: OC(=O)C1(CC1)c1ccc(-c2csc3ccccc23)c(F)c1

InChI Key: InChIKey=OHASMRIPZSZDPE-UHFFFAOYSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50172468   
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
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50172468
PNG
(1-(4-Benzo[b]thiophen-3-yl-3-fluoro-phenyl)-cyclop...)
Show SMILES OC(=O)C1(CC1)c1ccc(-c2csc3ccccc23)c(F)c1
Show InChI InChI=1S/C18H13FO2S/c19-15-9-11(18(7-8-18)17(20)21)5-6-12(15)14-10-22-16-4-2-1-3-13(14)16/h1-6,9-10H,7-8H2,(H,20,21)
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.63E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Inhibitory concentration against beta-amyloid-42 (Abeta42) secretion was evaluated in human neuroglioma cells (H4-APP695NL)


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50172468
PNG
(1-(4-Benzo[b]thiophen-3-yl-3-fluoro-phenyl)-cyclop...)
Show SMILES OC(=O)C1(CC1)c1ccc(-c2csc3ccccc23)c(F)c1
Show InChI InChI=1S/C18H13FO2S/c19-15-9-11(18(7-8-18)17(20)21)5-6-12(15)14-10-22-16-4-2-1-3-13(14)16/h1-6,9-10H,7-8H2,(H,20,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



Chiesi Farmaceutici S.p.A.

Curated by ChEMBL


Assay Description
Interaction with human cytochrome P450 isoform 2C9 expressed in baculovirus-insect cells


J Med Chem 48: 5705-20 (2005)


Article DOI: 10.1021/jm0502541
BindingDB Entry DOI: 10.7270/Q2CC106W
More data for this
Ligand-Target Pair