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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50046131   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50095990
PNG
(CHEMBL3593282)
Show SMILES [I-].CCCOc1ccc2S\C(=C/C=C/c3sc4ccccc4[n+]3CC)N(CC)c2c1
Show InChI InChI=1S/C18H20FN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13+,14+,17?/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 800n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation assessed as amount of fibrils formation after 2 hrs by thioflavin T based spectrofl...


Bioorg Med Chem 23: 4688-98 (2015)


Article DOI: 10.1016/j.bmc.2015.05.050
BindingDB Entry DOI: 10.7270/Q29888RC
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50095989
PNG
(CHEMBL3593279)
Show SMILES [I-].CCN1\C(Sc2ccc(Oc3no[n+]([O-])c3-c3ccccc3)cc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C16H25N5O5/c1-2-3-4-5-6-25-16-19-13(17)10-14(20-16)21(8-18-10)15-12(24)11(23)9(7-22)26-15/h8-9,11-12,15,22-24H,2-7H2,1H3,(H2,17,19,20)/t9-,11+,12+,15?/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation assessed as amount of fibrils formation after 2 hrs by thioflavin T based spectrofl...


Bioorg Med Chem 23: 4688-98 (2015)


Article DOI: 10.1016/j.bmc.2015.05.050
BindingDB Entry DOI: 10.7270/Q29888RC
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.30E+3n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation assessed as amount of fibrils formation after 2 hrs by thioflavin T based spectrofl...


Bioorg Med Chem 23: 4688-98 (2015)


Article DOI: 10.1016/j.bmc.2015.05.050
BindingDB Entry DOI: 10.7270/Q29888RC
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50095988
PNG
(CHEMBL3593278)
Show SMILES [I-].CCN1\C(Sc2ccc(OCCCO[N+]([O-])=O)cc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C15H23N5O5/c1-2-3-4-5-24-15-18-12(16)9-13(19-15)20(7-17-9)14-11(23)10(22)8(6-21)25-14/h7-8,10-11,14,21-23H,2-6H2,1H3,(H2,16,18,19)/t8-,10+,11+,14?/m1/s1
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n/an/a 7.70E+3n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation assessed as amount of fibrils formation after 2 hrs by thioflavin T based spectrofl...


Bioorg Med Chem 23: 4688-98 (2015)


Article DOI: 10.1016/j.bmc.2015.05.050
BindingDB Entry DOI: 10.7270/Q29888RC
More data for this
Ligand-Target Pair