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PubMed code 24083411

Compile data set for download or QSAR
Found 7 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
Cathepsin S


(Homo sapiens (Human))		BDBM248156
PNG
(Cathepsin S inhibitor alpha-ketoamide, 6b)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1cccc(c1)[N+]([O-])=O |w:11.11|
Show InChI InChI=1S/C31H38N4O9/c1-2-44-27(36)18-32-31(40)28(37)26(20-43-19-22-12-7-4-8-13-22)34-30(39)25(16-21-10-5-3-6-11-21)33-29(38)23-14-9-15-24(17-23)35(41)42/h4,7-9,12-15,17,21,25-26H,2-3,5-6,10-11,16,18-20H2,1H3,(H,32,40)(H,33,38)(H,34,39)
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n/an/a 2n/an/an/an/a6.525



National Tsing Hua University



Assay Description
A microplate-based screening procedure was used to study the effect of inhibition of re-Cat S, re-Cat L and re-Cat K on several compounds. The assays...

J Enzyme Inhib Med Chem 29: 538-46 (2014)


Article DOI: 10.3109/14756366.2013.823957
BindingDB Entry DOI: 10.7270/Q2RN36RG
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM248157
PNG
(Cathepsin S inhibitor alpha-ketoamide, 6e)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1cc(OC)ccc1[N+]([O-])=O |w:11.11|
Show InChI InChI=1S/C32H40N4O10/c1-3-46-28(37)18-33-32(41)29(38)26(20-45-19-22-12-8-5-9-13-22)35-31(40)25(16-21-10-6-4-7-11-21)34-30(39)24-17-23(44-2)14-15-27(24)36(42)43/h5,8-9,12-15,17,21,25-26H,3-4,6-7,10-11,16,18-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)
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n/an/a 3.10n/an/an/an/a6.525



National Tsing Hua University



Assay Description
A microplate-based screening procedure was used to study the effect of inhibition of re-Cat S, re-Cat L and re-Cat K on several compounds. The assays...

J Enzyme Inhib Med Chem 29: 538-46 (2014)


Article DOI: 10.3109/14756366.2013.823957
BindingDB Entry DOI: 10.7270/Q2RN36RG
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM248161
PNG
(Cathepsin S inhibitor alpha-ketoamide, 6w)
Show SMILES CC(C)(C)CC(C)(C)NC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)N1CCOCC1 |w:13.13|
Show InChI InChI=1S/C33H52N4O6/c1-32(2,3)23-33(4,5)36-30(40)28(38)27(22-43-21-25-14-10-7-11-15-25)34-29(39)26(20-24-12-8-6-9-13-24)35-31(41)37-16-18-42-19-17-37/h7,10-11,14-15,24,26-27H,6,8-9,12-13,16-23H2,1-5H3,(H,34,39)(H,35,41)(H,36,40)
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n/an/a 3.10n/an/an/an/a6.525



National Tsing Hua University



Assay Description
A microplate-based screening procedure was used to study the effect of inhibition of re-Cat S, re-Cat L and re-Cat K on several compounds. The assays...

J Enzyme Inhib Med Chem 29: 538-46 (2014)


Article DOI: 10.3109/14756366.2013.823957
BindingDB Entry DOI: 10.7270/Q2RN36RG
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM248155
PNG
(Cathepsin S inhibitor alpha-ketoamide, 6a)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)N1CCOCC1 |w:11.11|
Show InChI InChI=1S/C29H42N4O8/c1-2-41-25(34)18-30-28(37)26(35)24(20-40-19-22-11-7-4-8-12-22)31-27(36)23(17-21-9-5-3-6-10-21)32-29(38)33-13-15-39-16-14-33/h4,7-8,11-12,21,23-24H,2-3,5-6,9-10,13-20H2,1H3,(H,30,37)(H,31,36)(H,32,38)
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n/an/a 4.40n/an/an/an/a6.525



National Tsing Hua University



Assay Description
A microplate-based screening procedure was used to study the effect of inhibition of re-Cat S, re-Cat L and re-Cat K on several compounds. The assays...

J Enzyme Inhib Med Chem 29: 538-46 (2014)


Article DOI: 10.3109/14756366.2013.823957
BindingDB Entry DOI: 10.7270/Q2RN36RG
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM248159
PNG
(Cathepsin S inhibitor alpha-ketoamide, 6p)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(N)c1 |w:11.11|
Show InChI InChI=1S/C33H42N4O9/c1-3-46-28(38)18-35-32(42)29(39)27(20-45-19-22-12-8-5-9-13-22)37-31(41)26(16-21-10-6-4-7-11-21)36-30(40)23-14-15-24(25(34)17-23)33(43)44-2/h5,8-9,12-15,17,21,26-27H,3-4,6-7,10-11,16,18-20,34H2,1-2H3,(H,35,42)(H,36,40)(H,37,41)
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n/an/a 5.80n/an/an/an/a6.525



National Tsing Hua University



Assay Description
A microplate-based screening procedure was used to study the effect of inhibition of re-Cat S, re-Cat L and re-Cat K on several compounds. The assays...

J Enzyme Inhib Med Chem 29: 538-46 (2014)


Article DOI: 10.3109/14756366.2013.823957
BindingDB Entry DOI: 10.7270/Q2RN36RG
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM248160
PNG
(Cathepsin S inhibitor alpha-ketoamide, 6r)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1cccc2-c3ccccc3C(=O)c12 |w:11.11|
Show InChI InChI=1S/C38H41N3O8/c1-2-49-32(42)21-39-38(47)35(44)31(23-48-22-25-14-7-4-8-15-25)41-37(46)30(20-24-12-5-3-6-13-24)40-36(45)29-19-11-18-27-26-16-9-10-17-28(26)34(43)33(27)29/h4,7-11,14-19,24,30-31H,2-3,5-6,12-13,20-23H2,1H3,(H,39,47)(H,40,45)(H,41,46)
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n/an/a 8.80n/an/an/an/a6.525



National Tsing Hua University



Assay Description
A microplate-based screening procedure was used to study the effect of inhibition of re-Cat S, re-Cat L and re-Cat K on several compounds. The assays...

J Enzyme Inhib Med Chem 29: 538-46 (2014)


Article DOI: 10.3109/14756366.2013.823957
BindingDB Entry DOI: 10.7270/Q2RN36RG
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM248158
PNG
(Cathepsin S inhibitor alpha-ketoamide, 6n)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(NC(=O)OC(C)(C)C)c1 |w:11.11|
Show InChI InChI=1S/C38H50N4O11/c1-6-52-31(43)21-39-35(47)32(44)30(23-51-22-25-15-11-8-12-16-25)41-34(46)29(19-24-13-9-7-10-14-24)40-33(45)26-17-18-27(36(48)50-5)28(20-26)42-37(49)53-38(2,3)4/h8,11-12,15-18,20,24,29-30H,6-7,9-10,13-14,19,21-23H2,1-5H3,(H,39,47)(H,40,45)(H,41,46)(H,42,49)
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n/an/a 49.2n/an/an/an/a6.525



National Tsing Hua University



Assay Description
A microplate-based screening procedure was used to study the effect of inhibition of re-Cat S, re-Cat L and re-Cat K on several compounds. The assays...

J Enzyme Inhib Med Chem 29: 538-46 (2014)


Article DOI: 10.3109/14756366.2013.823957
BindingDB Entry DOI: 10.7270/Q2RN36RG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%