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PubMed code 28820254

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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
Legumain


(Homo sapiens (Human))		BDBM50240928
PNG
(CHEMBL4067280)
Show SMILES Cn1c2nc(S)n(CC(O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O
Show InChI InChI=1S/C15H15ClN4O4S/c1-19-12-11(13(22)18-14(19)23)20(15(25)17-12)6-9(21)7-24-10-4-2-8(16)3-5-10/h2-5,9,21H,6-7H2,1H3,(H,17,25)(H,18,22,23)
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 105n/an/an/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Competitive inhibition of AEP (unknown origin) using varying levels of Z-AAN-AMC substrate after 10 mins by Lineweaver-Burk plot analysis

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))		BDBM50240930
PNG
(CHEMBL4093898)
Show SMILES CCn1c(=O)n(C)c2nc(S)n(C)c2c1=O
Show InChI InChI=1S/C9H12N4O2S/c1-4-13-7(14)5-6(12(3)9(13)15)10-8(16)11(5)2/h4H2,1-3H3,(H,10,16)
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n/an/a 160n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of AEP (unknown origin) using Cbz-Ala-Ala-Asn-AMC as substrate after 15 mins by fluorescence assay

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))		BDBM50240931
PNG
(CHEMBL4074941)
Show SMILES Cn1c(S)nc2n(C)c(=O)n(Cc3ccccc3)c(=O)c12
Show InChI InChI=1S/C14H14N4O2S/c1-16-10-11(15-13(16)21)17(2)14(20)18(12(10)19)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21)
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n/an/a 170n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of AEP (unknown origin) using Cbz-Ala-Ala-Asn-AMC as substrate after 15 mins by fluorescence assay

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))		BDBM50240932
PNG
(CHEMBL4092935)
Show SMILES Cn1c(S)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2S/c1-10-4-5(9-7(10)15)11(2)8(14)12(3)6(4)13/h1-3H3,(H,9,15)
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n/an/a 180n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of AEP (unknown origin) using Cbz-Ala-Ala-Asn-AMC as substrate after 15 mins by fluorescence assay

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))		BDBM50240928
PNG
(CHEMBL4067280)
Show SMILES Cn1c2nc(S)n(CC(O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O
Show InChI InChI=1S/C15H15ClN4O4S/c1-19-12-11(13(22)18-14(19)23)20(15(25)17-12)6-9(21)7-24-10-4-2-8(16)3-5-10/h2-5,9,21H,6-7H2,1H3,(H,17,25)(H,18,22,23)
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n/an/a 370n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of AEP (unknown origin) using Cbz-Ala-Ala-Asn-AMC as substrate after 15 mins by fluorescence assay

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50240928
PNG
(CHEMBL4067280)
Show SMILES Cn1c2nc(S)n(CC(O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O
Show InChI InChI=1S/C15H15ClN4O4S/c1-19-12-11(13(22)18-14(19)23)20(15(25)17-12)6-9(21)7-24-10-4-2-8(16)3-5-10/h2-5,9,21H,6-7H2,1H3,(H,17,25)(H,18,22,23)
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n/an/a 2.97E+4n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of caspase-3 (unknown origin)

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50240928
PNG
(CHEMBL4067280)
Show SMILES Cn1c2nc(S)n(CC(O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O
Show InChI InChI=1S/C15H15ClN4O4S/c1-19-12-11(13(22)18-14(19)23)20(15(25)17-12)6-9(21)7-24-10-4-2-8(16)3-5-10/h2-5,9,21H,6-7H2,1H3,(H,17,25)(H,18,22,23)
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n/an/a 7.61E+4n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of caspase-8 (unknown origin)

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50240932
PNG
(CHEMBL4092935)
Show SMILES Cn1c(S)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2S/c1-10-4-5(9-7(10)15)11(2)8(14)12(3)6(4)13/h1-3H3,(H,9,15)
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n/an/a 1.85E+5n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of caspase-3 (unknown origin)

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50240932
PNG
(CHEMBL4092935)
Show SMILES Cn1c(S)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2S/c1-10-4-5(9-7(10)15)11(2)8(14)12(3)6(4)13/h1-3H3,(H,9,15)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50240931
PNG
(CHEMBL4074941)
Show SMILES Cn1c(S)nc2n(C)c(=O)n(Cc3ccccc3)c(=O)c12
Show InChI InChI=1S/C14H14N4O2S/c1-16-10-11(15-13(16)21)17(2)14(20)18(12(10)19)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of caspase-8 (unknown origin)

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50240930
PNG
(CHEMBL4093898)
Show SMILES CCn1c(=O)n(C)c2nc(S)n(C)c2c1=O
Show InChI InChI=1S/C9H12N4O2S/c1-4-13-7(14)5-6(12(3)9(13)15)10-8(16)11(5)2/h4H2,1-3H3,(H,10,16)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of caspase-8 (unknown origin)

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50240932
PNG
(CHEMBL4092935)
Show SMILES Cn1c(S)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2S/c1-10-4-5(9-7(10)15)11(2)8(14)12(3)6(4)13/h1-3H3,(H,9,15)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of caspase-8 (unknown origin)

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50240931
PNG
(CHEMBL4074941)
Show SMILES Cn1c(S)nc2n(C)c(=O)n(Cc3ccccc3)c(=O)c12
Show InChI InChI=1S/C14H14N4O2S/c1-16-10-11(15-13(16)21)17(2)14(20)18(12(10)19)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-S (unknown origin)

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50240930
PNG
(CHEMBL4093898)
Show SMILES CCn1c(=O)n(C)c2nc(S)n(C)c2c1=O
Show InChI InChI=1S/C9H12N4O2S/c1-4-13-7(14)5-6(12(3)9(13)15)10-8(16)11(5)2/h4H2,1-3H3,(H,10,16)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-S (unknown origin)

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50240931
PNG
(CHEMBL4074941)
Show SMILES Cn1c(S)nc2n(C)c(=O)n(Cc3ccccc3)c(=O)c12
Show InChI InChI=1S/C14H14N4O2S/c1-16-10-11(15-13(16)21)17(2)14(20)18(12(10)19)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of caspase-3 (unknown origin)

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50240930
PNG
(CHEMBL4093898)
Show SMILES CCn1c(=O)n(C)c2nc(S)n(C)c2c1=O
Show InChI InChI=1S/C9H12N4O2S/c1-4-13-7(14)5-6(12(3)9(13)15)10-8(16)11(5)2/h4H2,1-3H3,(H,10,16)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of caspase-3 (unknown origin)

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50240928
PNG
(CHEMBL4067280)
Show SMILES Cn1c2nc(S)n(CC(O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O
Show InChI InChI=1S/C15H15ClN4O4S/c1-19-12-11(13(22)18-14(19)23)20(15(25)17-12)6-9(21)7-24-10-4-2-8(16)3-5-10/h2-5,9,21H,6-7H2,1H3,(H,17,25)(H,18,22,23)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Emory Chemical Biology Discovery Center Emory University School of Medicine Atlanta

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-S (unknown origin)

J Med Chem 60: 7244-7255 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00228
BindingDB Entry DOI: 10.7270/Q2542QRV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%