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Compile Data Set for Download or QSAR

Found 4 hits of ic50 for monomerid = 50323198   
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
Genome polyprotein


(Dengue virus)
BDBM50323198
PNG
(4'''-methylamentoflavone | CHEMBL220745 | podocarp...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(O)c4c(cc(O)cc4=O)o3)c2o1 |(9.76,-25.42,;8.22,-25.42,;7.45,-24.09,;8.22,-22.76,;7.45,-21.42,;5.91,-21.42,;5.14,-22.76,;5.91,-24.09,;5.14,-20.09,;5.91,-18.76,;5.14,-17.43,;5.91,-16.09,;3.6,-17.43,;2.83,-16.09,;3.6,-14.76,;1.29,-16.09,;.52,-17.43,;-1.02,-17.43,;1.29,-18.76,;.52,-20.09,;-1.02,-20.09,;-1.79,-21.42,;-1.02,-22.76,;.52,-22.76,;1.29,-21.42,;2.83,-21.42,;-3.33,-21.42,;-4.1,-20.09,;-5.64,-20.09,;-6.41,-18.76,;-6.41,-21.42,;-5.64,-22.76,;-6.41,-24.09,;-7.95,-24.09,;-8.72,-25.42,;-8.72,-22.76,;-7.95,-21.42,;-8.72,-20.09,;-4.1,-22.76,;2.83,-18.76,;3.6,-20.09,)|
Show InChI InChI=1S/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-33,35-37H,1H3
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PubMed
n/an/a 750n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113698
BindingDB Entry DOI: 10.7270/Q2G164WW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50323198
PNG
(4'''-methylamentoflavone | CHEMBL220745 | podocarp...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(O)c4c(cc(O)cc4=O)o3)c2o1 |(9.76,-25.42,;8.22,-25.42,;7.45,-24.09,;8.22,-22.76,;7.45,-21.42,;5.91,-21.42,;5.14,-22.76,;5.91,-24.09,;5.14,-20.09,;5.91,-18.76,;5.14,-17.43,;5.91,-16.09,;3.6,-17.43,;2.83,-16.09,;3.6,-14.76,;1.29,-16.09,;.52,-17.43,;-1.02,-17.43,;1.29,-18.76,;.52,-20.09,;-1.02,-20.09,;-1.79,-21.42,;-1.02,-22.76,;.52,-22.76,;1.29,-21.42,;2.83,-21.42,;-3.33,-21.42,;-4.1,-20.09,;-5.64,-20.09,;-6.41,-18.76,;-6.41,-21.42,;-5.64,-22.76,;-6.41,-24.09,;-7.95,-24.09,;-8.72,-25.42,;-8.72,-22.76,;-7.95,-21.42,;-8.72,-20.09,;-4.1,-22.76,;2.83,-18.76,;3.6,-20.09,)|
Show InChI InChI=1S/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-33,35-37H,1H3
PDB
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n/an/a 990n/an/an/an/an/an/a



Shujitsu University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 after 60 mins by FRET assay


Bioorg Med Chem Lett 20: 4558-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.021
BindingDB Entry DOI: 10.7270/Q2GT5P46
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50323198
PNG
(4'''-methylamentoflavone | CHEMBL220745 | podocarp...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(O)c4c(cc(O)cc4=O)o3)c2o1 |(9.76,-25.42,;8.22,-25.42,;7.45,-24.09,;8.22,-22.76,;7.45,-21.42,;5.91,-21.42,;5.14,-22.76,;5.91,-24.09,;5.14,-20.09,;5.91,-18.76,;5.14,-17.43,;5.91,-16.09,;3.6,-17.43,;2.83,-16.09,;3.6,-14.76,;1.29,-16.09,;.52,-17.43,;-1.02,-17.43,;1.29,-18.76,;.52,-20.09,;-1.02,-20.09,;-1.79,-21.42,;-1.02,-22.76,;.52,-22.76,;1.29,-21.42,;2.83,-21.42,;-3.33,-21.42,;-4.1,-20.09,;-5.64,-20.09,;-6.41,-18.76,;-6.41,-21.42,;-5.64,-22.76,;-6.41,-24.09,;-7.95,-24.09,;-8.72,-25.42,;-8.72,-22.76,;-7.95,-21.42,;-8.72,-20.09,;-4.1,-22.76,;2.83,-18.76,;3.6,-20.09,)|
Show InChI InChI=1S/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-33,35-37H,1H3
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n/an/a 2.53E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human Cathepsin K


Bioorg Med Chem Lett 16: 6178-80 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.042
BindingDB Entry DOI: 10.7270/Q2C25069
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50323198
PNG
(4'''-methylamentoflavone | CHEMBL220745 | podocarp...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(O)c4c(cc(O)cc4=O)o3)c2o1 |(9.76,-25.42,;8.22,-25.42,;7.45,-24.09,;8.22,-22.76,;7.45,-21.42,;5.91,-21.42,;5.14,-22.76,;5.91,-24.09,;5.14,-20.09,;5.91,-18.76,;5.14,-17.43,;5.91,-16.09,;3.6,-17.43,;2.83,-16.09,;3.6,-14.76,;1.29,-16.09,;.52,-17.43,;-1.02,-17.43,;1.29,-18.76,;.52,-20.09,;-1.02,-20.09,;-1.79,-21.42,;-1.02,-22.76,;.52,-22.76,;1.29,-21.42,;2.83,-21.42,;-3.33,-21.42,;-4.1,-20.09,;-5.64,-20.09,;-6.41,-18.76,;-6.41,-21.42,;-5.64,-22.76,;-6.41,-24.09,;-7.95,-24.09,;-8.72,-25.42,;-8.72,-22.76,;-7.95,-21.42,;-8.72,-20.09,;-4.1,-22.76,;2.83,-18.76,;3.6,-20.09,)|
Show InChI InChI=1S/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-33,35-37H,1H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



Meiji Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay


Bioorg Med Chem Lett 29: 1994-1997 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.020
BindingDB Entry DOI: 10.7270/Q2Q81HGR
More data for this
Ligand-Target Pair