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BDBM50308278 2-Chloro-5-(S-2-fluoroethyl)thioaniline::CHEMBL610219

SMILES: COc1ccc2C(=O)\C(Cc2c1)=C\c1ccc(CN(C)Cc2ccccc2)cc1

InChI Key: InChIKey=OITQYDGXLMDJCV-OEAKJJBVSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50308278   
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
Cholinesterases


(Homo sapiens (Human))
BDBM50308278
PNG
(2-Chloro-5-(S-2-fluoroethyl)thioaniline | CHEMBL61...)
Show SMILES COc1ccc2C(=O)\C(Cc2c1)=C\c1ccc(CN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C26H25NO2/c1-27(17-20-6-4-3-5-7-20)18-21-10-8-19(9-11-21)14-23-15-22-16-24(29-2)12-13-25(22)26(23)28/h3-14,16H,15,17-18H2,1-2H3/b23-14+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.87E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE preincubated for 20 mins before substrate addition by Ellman's method


Bioorg Med Chem 18: 1749-60 (2010)


Article DOI: 10.1016/j.bmc.2010.01.071
BindingDB Entry DOI: 10.7270/Q2P26Z7H
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308278
PNG
(2-Chloro-5-(S-2-fluoroethyl)thioaniline | CHEMBL61...)
Show SMILES COc1ccc2C(=O)\C(Cc2c1)=C\c1ccc(CN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C26H25NO2/c1-27(17-20-6-4-3-5-7-20)18-21-10-8-19(9-11-21)14-23-15-22-16-24(29-2)12-13-25(22)26(23)28/h3-14,16H,15,17-18H2,1-2H3/b23-14+
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.11E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human BuChE preincubated for 20 mins before substrate addition by Ellman's method


Bioorg Med Chem 18: 1749-60 (2010)


Article DOI: 10.1016/j.bmc.2010.01.071
BindingDB Entry DOI: 10.7270/Q2P26Z7H
More data for this
Ligand-Target Pair