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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Cathepsin D' and Ligand = 'BDBM50080991'   
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
Cathepsin D


(Homo sapiens (Human))
BDBM50080991
PNG
(5-[1-[4-(4-Benzoyl-3-hydroxy-2-propyl-phenoxymethy...)
Show SMILES CCCc1c(O)c(ccc1OCc1ccc(C=C2SC(S)=NC2=O)cc1)C(=O)c1ccccc1 |w:16.16,c:21|
Show InChI InChI=1S/C27H23NO4S2/c1-2-6-20-22(14-13-21(25(20)30)24(29)19-7-4-3-5-8-19)32-16-18-11-9-17(10-12-18)15-23-26(31)28-27(33)34-23/h3-5,7-15,30H,2,6,16H2,1H3,(H,28,31,33)
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n/an/a 210n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Cathepsin D (unknown origin)


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115879
BindingDB Entry DOI: 10.7270/Q2HQ43KW
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50080991
PNG
(5-[1-[4-(4-Benzoyl-3-hydroxy-2-propyl-phenoxymethy...)
Show SMILES CCCc1c(O)c(ccc1OCc1ccc(C=C2SC(S)=NC2=O)cc1)C(=O)c1ccccc1 |w:16.16,c:21|
Show InChI InChI=1S/C27H23NO4S2/c1-2-6-20-22(14-13-21(25(20)30)24(29)19-7-4-3-5-8-19)32-16-18-11-9-17(10-12-18)15-23-26(31)28-27(33)34-23/h3-5,7-15,30H,2,6,16H2,1H3,(H,28,31,33)
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n/an/a 210n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


Bioorg Med Chem Lett 24: 4141-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.054
BindingDB Entry DOI: 10.7270/Q2W95BV1
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50080991
PNG
(5-[1-[4-(4-Benzoyl-3-hydroxy-2-propyl-phenoxymethy...)
Show SMILES CCCc1c(O)c(ccc1OCc1ccc(C=C2SC(S)=NC2=O)cc1)C(=O)c1ccccc1 |w:16.16,c:21|
Show InChI InChI=1S/C27H23NO4S2/c1-2-6-20-22(14-13-21(25(20)30)24(29)19-7-4-3-5-8-19)32-16-18-11-9-17(10-12-18)15-23-26(31)28-27(33)34-23/h3-5,7-15,30H,2,6,16H2,1H3,(H,28,31,33)
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n/an/a 340n/an/an/an/an/an/a



Bayer Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.


Bioorg Med Chem Lett 9: 2531-6 (1999)


BindingDB Entry DOI: 10.7270/Q25H7GRN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50080991
PNG
(5-[1-[4-(4-Benzoyl-3-hydroxy-2-propyl-phenoxymethy...)
Show SMILES CCCc1c(O)c(ccc1OCc1ccc(C=C2SC(S)=NC2=O)cc1)C(=O)c1ccccc1 |w:16.16,c:21|
Show InChI InChI=1S/C27H23NO4S2/c1-2-6-20-22(14-13-21(25(20)30)24(29)19-7-4-3-5-8-19)32-16-18-11-9-17(10-12-18)15-23-26(31)28-27(33)34-23/h3-5,7-15,30H,2,6,16H2,1H3,(H,28,31,33)
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Article
n/an/a 340n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of cathepsin D.


Bioorg Med Chem Lett 6: 2157-2162 (1996)


Article DOI: 10.1016/0960-894X(96)00393-9
BindingDB Entry DOI: 10.7270/Q28G8KPZ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50080991
PNG
(5-[1-[4-(4-Benzoyl-3-hydroxy-2-propyl-phenoxymethy...)
Show SMILES CCCc1c(O)c(ccc1OCc1ccc(C=C2SC(S)=NC2=O)cc1)C(=O)c1ccccc1 |w:16.16,c:21|
Show InChI InChI=1S/C27H23NO4S2/c1-2-6-20-22(14-13-21(25(20)30)24(29)19-7-4-3-5-8-19)32-16-18-11-9-17(10-12-18)15-23-26(31)28-27(33)34-23/h3-5,7-15,30H,2,6,16H2,1H3,(H,28,31,33)
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Article
n/an/a 1.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of cathepsin D at an enzyme level of 50 ng/mL


Bioorg Med Chem Lett 6: 2157-2162 (1996)


Article DOI: 10.1016/0960-894X(96)00393-9
BindingDB Entry DOI: 10.7270/Q28G8KPZ
More data for this
Ligand-Target Pair