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)	Ligand	Target/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	pH	Temp °C
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10504 (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)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	7.8	22
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) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair				3D Structure (crystal)