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ZINC11709541

IC50 values for ZINC11709541 58.58 +/- 7.51 nM

General

Type : Trifluoro,Derivative of Donepezil

Chemical_Nomenclature :

Canonical SMILES : CCOc1cc(CN2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)ccc1O

InChI : InChI=1S\/C22H24F3NO3\/c1-2-29-20-11-15(8-9-19(20)27)13-26-10-4-6-17(14-26)21(28)16-5-3-7-18(12-16)22(23,24)25\/h3,5,7-9,11-12,17,27H,2,4,6,10,13-14H2,1H3\/t17-\/m1\/s1

InChIKey : BIAXDIHWWIGRNN-QGZVFWFLSA-N

Other name(s) :

MW : 407.43

Formula : C22H24F3NO3

CAS_number :

PubChem : 42117688

UniChem : BIAXDIHWWIGRNN-QGZVFWFLSA-N

Target

Families : ZINC11709541 ligand of proteins in family
ACHE

Protein :
human-ACHE

References (1)

Title : Chemical similarity assisted search for acetylcholinesterase inhibitors: Molecular modeling and evaluation of their neuroprotective properties - Remya_2021_Int.J.Biol.Macromol__
Author(s) : Remya C , Dileep KV , Variyar EJ , Zhang KYJ , Omkumar RV , Sadasivan C
Ref : Int J Biol Macromol , : , 2021
Abstract : Remya_2021_Int.J.Biol.Macromol__
ESTHER : Remya_2021_Int.J.Biol.Macromol__
PubMedSearch : Remya_2021_Int.J.Biol.Macromol__
PubMedID: 33497692 
Array
(
    [id] => 1914
    [inhibitor] => ZINC11709541
    [type] => Array
        (
            [0] => Trifluoro
            [1] => Derivative of Donepezil
        )

    [other_name] => Array
        (
        )

    [chemical_nomenclature] => 
    [formula] => C22H24F3NO3
    [cas_number] => 
    [mw] => 407.43
    [pick_me_to_call] => display_script
    [kinetic_parameter] => 
    [paper] => Remya_2021_Int.J.Biol.Macromol__
    [comment] => IC50 values for ZINC11709541 58.58 +\/- 7.51 nM
    [gene_locus] => human-ACHE
    [kin_inhibitor] => 
    [cid] => 42117688
    [family] => ACHE
    [inchikey] => BIAXDIHWWIGRNN-QGZVFWFLSA-N
    [canonicalsmiles] => CCOc1cc(CN2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)ccc1O
    [inchi] => InChI=1S\/C22H24F3NO3\/c1-2-29-20-11-15(8-9-19(20)27)13-26-10-4-6-17(14-26)21(28)16-5-3-7-18(12-16)22(23,24)25\/h3,5,7-9,11-12,17,27H,2,4,6,10,13-14H2,1H3\/t17-\/m1\/s1
    [wikipedia] => 
    [iupharlig] => 
    [structure] => 
    [substrate] => 
    [interact_gene_locus] => 
    [mutation] => 
    [comment2] => 
    [extoxnet] => 
    [news] => 
    [theoretical_model] => 
)