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Patent code US9345789

Compile Data Set for Download or QSAR
Found 13 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))		BDBM228617
PNG
(US9345789, LI-0)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c1c(C)cccc1C |r|
Show InChI InChI=1S/C21H26N2O7/c1-12-6-4-7-13(2)19(12)21(29)30-11-17(25)15(10-18(26)27)22-20(28)16-8-5-9-23(16)14(3)24/h4,6-7,15-16H,5,8-11H2,1-3H3,(H,22,28)(H,26,27)/t15-,16-/m0/s1
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n/an/a 11.5n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...

US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM228619
PNG
(US9345789, Z-DEVD-FMK)
Show SMILES COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Show InChI InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t19-,20-,21-,26-/m0/s1
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PC sid
UniChem
US Patent
n/an/a 130n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...

US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))		BDBM228617
PNG
(US9345789, LI-0)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c1c(C)cccc1C |r|
Show InChI InChI=1S/C21H26N2O7/c1-12-6-4-7-13(2)19(12)21(29)30-11-17(25)15(10-18(26)27)22-20(28)16-8-5-9-23(16)14(3)24/h4,6-7,15-16H,5,8-11H2,1-3H3,(H,22,28)(H,26,27)/t15-,16-/m0/s1
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n/an/a 145n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...

US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))		BDBM228617
PNG
(US9345789, LI-0)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c1c(C)cccc1C |r|
Show InChI InChI=1S/C21H26N2O7/c1-12-6-4-7-13(2)19(12)21(29)30-11-17(25)15(10-18(26)27)22-20(28)16-8-5-9-23(16)14(3)24/h4,6-7,15-16H,5,8-11H2,1-3H3,(H,22,28)(H,26,27)/t15-,16-/m0/s1
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n/an/a 704n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...

US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM36334
PNG
(CID644294 | JPM 565 | JPM-OEt | US9345789, JPM-Oet)
Show SMILES [H][C@](NC(=O)[C@@]1([H])O[C@]1([H])C(=O)OCC)(C(C)CC)C(=O)NCCc1ccc(O)cc1
Show InChI InChI=1S/C20H28N2O6/c1-4-12(3)15(22-19(25)16-17(28-16)20(26)27-5-2)18(24)21-11-10-13-6-8-14(23)9-7-13/h6-9,12,15-17,23H,4-5,10-11H2,1-3H3,(H,21,24)(H,22,25)/t12?,15-,16-,17-/m0/s1
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n/an/a 780n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...

US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM228617
PNG
(US9345789, LI-0)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c1c(C)cccc1C |r|
Show InChI InChI=1S/C21H26N2O7/c1-12-6-4-7-13(2)19(12)21(29)30-11-17(25)15(10-18(26)27)22-20(28)16-8-5-9-23(16)14(3)24/h4,6-7,15-16H,5,8-11H2,1-3H3,(H,22,28)(H,26,27)/t15-,16-/m0/s1
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n/an/a 2.80E+3n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...

US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM36334
PNG
(CID644294 | JPM 565 | JPM-OEt | US9345789, JPM-Oet)
Show SMILES [H][C@](NC(=O)[C@@]1([H])O[C@]1([H])C(=O)OCC)(C(C)CC)C(=O)NCCc1ccc(O)cc1
Show InChI InChI=1S/C20H28N2O6/c1-4-12(3)15(22-19(25)16-17(28-16)20(26)27-5-2)18(24)21-11-10-13-6-8-14(23)9-7-13/h6-9,12,15-17,23H,4-5,10-11H2,1-3H3,(H,21,24)(H,22,25)/t12?,15-,16-,17-/m0/s1
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n/an/a 2.98E+3n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...

US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM228616
PNG
(US9345789, LI-1)
Show SMILES CCOC(=O)[C@@H]1O[C@H]1C(=O)N(CC(N)=O)NC(=O)C1CCCN1C(C)=O |r|
Show InChI InChI=1S/C15H22N4O7/c1-3-25-15(24)12-11(26-12)14(23)19(7-10(16)21)17-13(22)9-5-4-6-18(9)8(2)20/h9,11-12H,3-7H2,1-2H3,(H2,16,21)(H,17,22)/t9?,11-,12-/m1/s1
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n/an/a 2.20E+5n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...

US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM228616
PNG
(US9345789, LI-1)
Show SMILES CCOC(=O)[C@@H]1O[C@H]1C(=O)N(CC(N)=O)NC(=O)C1CCCN1C(C)=O |r|
Show InChI InChI=1S/C15H22N4O7/c1-3-25-15(24)12-11(26-12)14(23)19(7-10(16)21)17-13(22)9-5-4-6-18(9)8(2)20/h9,11-12H,3-7H2,1-2H3,(H2,16,21)(H,17,22)/t9?,11-,12-/m1/s1
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n/an/a 3.90E+5n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...

US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM228616
PNG
(US9345789, LI-1)
Show SMILES CCOC(=O)[C@@H]1O[C@H]1C(=O)N(CC(N)=O)NC(=O)C1CCCN1C(C)=O |r|
Show InChI InChI=1S/C15H22N4O7/c1-3-25-15(24)12-11(26-12)14(23)19(7-10(16)21)17-13(22)9-5-4-6-18(9)8(2)20/h9,11-12H,3-7H2,1-2H3,(H2,16,21)(H,17,22)/t9?,11-,12-/m1/s1
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n/an/a 8.90E+5n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...

US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM228618
PNG
(BDBM50364365 | US9345789, LI-2)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O |r|
Show InChI InChI=1S/C15H22N4O6/c1-3-25-14(23)7-6-13(22)19(9-12(16)21)17-15(24)11-5-4-8-18(11)10(2)20/h6-7,11H,3-5,8-9H2,1-2H3,(H2,16,21)(H,17,24)/b7-6+/t11-/m0/s1
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n/an/a>1.00E+6n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...

US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM228617
PNG
(US9345789, LI-0)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c1c(C)cccc1C |r|
Show InChI InChI=1S/C21H26N2O7/c1-12-6-4-7-13(2)19(12)21(29)30-11-17(25)15(10-18(26)27)22-20(28)16-8-5-9-23(16)14(3)24/h4,6-7,15-16H,5,8-11H2,1-3H3,(H,22,28)(H,26,27)/t15-,16-/m0/s1
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n/an/a>1.00E+6n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...

US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM228617
PNG
(US9345789, LI-0)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c1c(C)cccc1C |r|
Show InChI InChI=1S/C21H26N2O7/c1-12-6-4-7-13(2)19(12)21(29)30-11-17(25)15(10-18(26)27)22-20(28)16-8-5-9-23(16)14(3)24/h4,6-7,15-16H,5,8-11H2,1-3H3,(H,22,28)(H,26,27)/t15-,16-/m0/s1
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n/an/a>1.00E+6n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...

US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%