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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Amyloid-beta precursor protein' and Ligand = 'BDBM4078'   
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
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM4078
PNG
(6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0...)
Show SMILES Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
Show InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
PDB
MMDB

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Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of beta amyloid (unknown origin) after 12 to 24 hrs


Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111724
BindingDB Entry DOI: 10.7270/Q2H41VW1
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM4078
PNG
(6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0...)
Show SMILES Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
Show InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
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MMDB

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CHEMBL
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MCE
KEGG
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PC sid
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Article
PubMed
n/an/a 3.00E+5n/an/an/an/an/an/a



University of Genoa

Curated by ChEMBL


Assay Description
Inhibition of beta amyloid in human SH-SY5Y cells


Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111724
BindingDB Entry DOI: 10.7270/Q2H41VW1
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM4078
PNG
(6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0...)
Show SMILES Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
Show InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
PDB
MMDB

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CHEMBL
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PC cid
PC sid
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Article
PubMed
n/an/an/an/a 6n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116840
BindingDB Entry DOI: 10.7270/Q2H70KVX
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM4078
PNG
(6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0...)
Show SMILES Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
Show InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 1.70n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116840
BindingDB Entry DOI: 10.7270/Q2H70KVX
More data for this
Ligand-Target Pair