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BDBM10504 1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol::4-Amino-5-fluoro-2-methyl-3-[3-(1,1-dihyroxy-2,2,2-trifluoroethyl)-benzylthiomethyl]quinoline::Aminoquinoline 28

SMILES: Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(c1)C(O)(O)C(F)(F)F

InChI Key: InChIKey=GPBGHVRNVGXPNM-UHFFFAOYSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 10504   
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
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10504
PNG
(1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)me...)
Show SMILES Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(c1)C(O)(O)C(F)(F)F
Show InChI InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)
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UniProtKB/SwissProt

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MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 1.10E+4n/an/an/an/a7.822



Syngenta



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


J Med Chem 44: 3203-15 (2001)

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