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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 370.3
BDBM36332
Wt: 404.4
BDBM36333
Wt: 437.4
BDBM50364356
Wt: 344.3
BDBM50015334
Wt: 423.2
BDBM50015335
Wt: 423.2
BDBM50015336
Wt: 423.2
BDBM50015337
Wt: 420.4
BDBM50015338
Wt: 420.4
BDBM50015339
Wt: 434.4
BDBM50015340
Wt: 434.4
BDBM50015341
Wt: 354.3
BDBM228618
Wt: 418.4
BDBM228617
Wt: 432.4
BDBM50134295
Wt: 431.3
BDBM50134269
Displayed 1 to 15 (of 89 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 28 hits in this display   
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


(Mus musculus)
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
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 8.30n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Bioorg Med Chem Lett 22: 1340-3 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.079
BindingDB Entry DOI: 10.7270/Q2H132GV
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM36332
PNG
(LI-1 | Legumain Inhibitor -1)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O
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-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Bioorg Med Chem Lett 22: 1340-3 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.079
BindingDB Entry DOI: 10.7270/Q2H132GV
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364356
PNG
(CHEMBL1950112)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(CC1)NC(C)=O
Show InChI InChI=1S/C19H27N5O7/c1-3-31-16(28)7-6-15(27)24(11-14(20)26)22-17(29)13-5-4-10-23(13)18(30)19(8-9-19)21-12(2)25/h6-7,13H,3-5,8-11H2,1-2H3,(H2,20,26)(H,21,25)(H,22,29)/b7-6+/t13-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry


Bioorg Med Chem Lett 22: 1340-3 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.079
BindingDB Entry DOI: 10.7270/Q2H132GV
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
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
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
Legumain


(Mus musculus)
BDBM36332
PNG
(LI-1 | Legumain Inhibitor -1)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O
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-/m0/s1
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n/an/a 11.5n/an/an/an/a5.825



Stanford University



Assay Description
IC50 measurements and enzyme kinetics assays were performed on a Spectramax M5 fluorescent plate reader (Molecular Devices).


ACS Chem Biol 5: 233-43 (2010)


Article DOI: 10.1021/cb900232a
BindingDB Entry DOI: 10.7270/Q2Z31X0W
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015339
PNG
(CHEMBL3264272)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)-c1ccccc1)C#N
Show InChI InChI=1S/C23H24N4O4/c24-14-19(13-21(25)28)26-22(29)20-7-4-12-27(20)23(30)31-15-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20H,4,7,12-13,15H2,(H2,25,28)(H,26,29)/t19-,20-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Queen's University Belfast

Curated by ChEMBL


Assay Description
Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate


Bioorg Med Chem Lett 24: 2521-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.002
BindingDB Entry DOI: 10.7270/Q2QC052W
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015341
PNG
(CHEMBL3264274)
Show SMILES Cc1ccc(cc1)-c1ccc(COC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C#N)cc1
Show InChI InChI=1S/C24H26N4O4/c1-16-4-8-18(9-5-16)19-10-6-17(7-11-19)15-32-24(31)28-12-2-3-21(28)23(30)27-20(14-25)13-22(26)29/h4-11,20-21H,2-3,12-13,15H2,1H3,(H2,26,29)(H,27,30)/t20-,21-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Queen's University Belfast

Curated by ChEMBL


Assay Description
Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate


Bioorg Med Chem Lett 24: 2521-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.002
BindingDB Entry DOI: 10.7270/Q2QC052W
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015340
PNG
(CHEMBL3264273)
Show SMILES Cc1cccc(c1)-c1ccc(COC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C#N)cc1
Show InChI InChI=1S/C24H26N4O4/c1-16-4-2-5-19(12-16)18-9-7-17(8-10-18)15-32-24(31)28-11-3-6-21(28)23(30)27-20(14-25)13-22(26)29/h2,4-5,7-10,12,20-21H,3,6,11,13,15H2,1H3,(H2,26,29)(H,27,30)/t20-,21-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Queen's University Belfast

Curated by ChEMBL


Assay Description
Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate


Bioorg Med Chem Lett 24: 2521-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.002
BindingDB Entry DOI: 10.7270/Q2QC052W
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015336
PNG
(CHEMBL3264268)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1cccc(Br)c1)C#N
Show InChI InChI=1S/C17H19BrN4O4/c18-12-4-1-3-11(7-12)10-26-17(25)22-6-2-5-14(22)16(24)21-13(9-19)8-15(20)23/h1,3-4,7,13-14H,2,5-6,8,10H2,(H2,20,23)(H,21,24)/t13-,14-/m0/s1
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n/an/a 108n/an/an/an/an/an/a



Queen's University Belfast

Curated by ChEMBL


Assay Description
Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate


Bioorg Med Chem Lett 24: 2521-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.002
BindingDB Entry DOI: 10.7270/Q2QC052W
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015338
PNG
(CHEMBL3264271)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1cccc(c1)-c1ccccc1)C#N
Show InChI InChI=1S/C23H24N4O4/c24-14-19(13-21(25)28)26-22(29)20-10-5-11-27(20)23(30)31-15-16-6-4-9-18(12-16)17-7-2-1-3-8-17/h1-4,6-9,12,19-20H,5,10-11,13,15H2,(H2,25,28)(H,26,29)/t19-,20-/m0/s1
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n/an/a 138n/an/an/an/an/an/a



Queen's University Belfast

Curated by ChEMBL


Assay Description
Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate


Bioorg Med Chem Lett 24: 2521-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.002
BindingDB Entry DOI: 10.7270/Q2QC052W
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015334
PNG
(CHEMBL3264594)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C#N
Show InChI InChI=1S/C17H20N4O4/c18-10-13(9-15(19)22)20-16(23)14-7-4-8-21(14)17(24)25-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-9,11H2,(H2,19,22)(H,20,23)/t13-,14-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Queen's University Belfast

Curated by ChEMBL


Assay Description
Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate


Bioorg Med Chem Lett 24: 2521-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.002
BindingDB Entry DOI: 10.7270/Q2QC052W
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
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
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)
BDBM50015335
PNG
(CHEMBL3264267)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1Br)C#N
Show InChI InChI=1S/C17H19BrN4O4/c18-13-5-2-1-4-11(13)10-26-17(25)22-7-3-6-14(22)16(24)21-12(9-19)8-15(20)23/h1-2,4-5,12,14H,3,6-8,10H2,(H2,20,23)(H,21,24)/t12-,14-/m0/s1
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n/an/a 192n/an/an/an/an/an/a



Queen's University Belfast

Curated by ChEMBL


Assay Description
Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate


Bioorg Med Chem Lett 24: 2521-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.002
BindingDB Entry DOI: 10.7270/Q2QC052W
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015337
PNG
(CHEMBL3264269)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(Br)cc1)C#N
Show InChI InChI=1S/C17H19BrN4O4/c18-12-5-3-11(4-6-12)10-26-17(25)22-7-1-2-14(22)16(24)21-13(9-19)8-15(20)23/h3-6,13-14H,1-2,7-8,10H2,(H2,20,23)(H,21,24)/t13-,14-/m0/s1
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n/an/a 282n/an/an/an/an/an/a



Queen's University Belfast

Curated by ChEMBL


Assay Description
Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate


Bioorg Med Chem Lett 24: 2521-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.002
BindingDB Entry DOI: 10.7270/Q2QC052W
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
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
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
Legumain


(Mus musculus)
BDBM36333
PNG
(LI-0 | Legumain Inhibitor -0)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@H](CCOC(=O)c1c(C)cccc1C)CC(O)=O
Show InChI InChI=1S/C21H28N2O6/c1-13-6-4-7-14(2)19(13)21(28)29-11-9-16(12-18(25)26)22-20(27)17-8-5-10-23(17)15(3)24/h4,6-7,16-17H,5,8-12H2,1-3H3,(H,22,27)(H,25,26)/t16-,17+/m1/s1
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n/an/a 704n/an/an/an/a5.825



Stanford University



Assay Description
IC50 measurements and enzyme kinetics assays were performed on a Spectramax M5 fluorescent plate reader (Molecular Devices).


ACS Chem Biol 5: 233-43 (2010)


Article DOI: 10.1021/cb900232a
BindingDB Entry DOI: 10.7270/Q2Z31X0W
More data for this
Ligand-Target Pair
Caspase-3


(Mus musculus)
BDBM36333
PNG
(LI-0 | Legumain Inhibitor -0)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@H](CCOC(=O)c1c(C)cccc1C)CC(O)=O
Show InChI InChI=1S/C21H28N2O6/c1-13-6-4-7-14(2)19(13)21(28)29-11-9-16(12-18(25)26)22-20(27)17-8-5-10-23(17)15(3)24/h4,6-7,16-17H,5,8-12H2,1-3H3,(H,22,27)(H,25,26)/t16-,17+/m1/s1
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n/an/a 2.80E+3n/an/an/an/a7.425



Stanford University



Assay Description
IC50 measurements and enzyme kinetics assays were performed on a Spectramax M5 fluorescent plate reader (Molecular Devices).


ACS Chem Biol 5: 233-43 (2010)


Article DOI: 10.1021/cb900232a
BindingDB Entry DOI: 10.7270/Q2Z31X0W
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
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
Legumain


(Homo sapiens)
BDBM50134295
PNG
(CHEMBL3747109)
Show SMILES CS(=O)(=O)N(CC(=O)N[C@@H](CC(N)=O)C#N)Cc1ccc(cc1)-c1cccc(F)c1
Show InChI InChI=1S/C20H21FN4O4S/c1-30(28,29)25(13-20(27)24-18(11-22)10-19(23)26)12-14-5-7-15(8-6-14)16-3-2-4-17(21)9-16/h2-9,18H,10,12-13H2,1H3,(H2,23,26)(H,24,27)/t18-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Queen's University Belfast

Curated by ChEMBL


Assay Description
Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every...


Bioorg Med Chem Lett 26: 413-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.101
BindingDB Entry DOI: 10.7270/Q2FB54TD
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50134269
PNG
(CHEMBL3747523)
Show SMILES CC(N(Cc1ccc(Br)cc1)S(C)(=O)=O)C(=O)N[C@@H](CC(N)=O)C#N
Show InChI InChI=1S/C15H19BrN4O4S/c1-10(15(22)19-13(8-17)7-14(18)21)20(25(2,23)24)9-11-3-5-12(16)6-4-11/h3-6,10,13H,7,9H2,1-2H3,(H2,18,21)(H,19,22)/t10?,13-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Queen's University Belfast

Curated by ChEMBL


Assay Description
Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-MCA as substrate preincubated with protein followed by substrate addition measured every...


Bioorg Med Chem Lett 26: 413-6 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.101
BindingDB Entry DOI: 10.7270/Q2FB54TD
More data for this
Ligand-Target Pair
Cathepsin L


(Mus musculus)
BDBM36332
PNG
(LI-1 | Legumain Inhibitor -1)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O
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-/m0/s1
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n/an/a 2.20E+5n/an/an/an/a6.2525



Stanford University



Assay Description
IC50 measurements and enzyme kinetics assays were performed on a Spectramax M5 fluorescent plate reader (Molecular Devices).


ACS Chem Biol 5: 233-43 (2010)


Article DOI: 10.1021/cb900232a
BindingDB Entry DOI: 10.7270/Q2Z31X0W
More data for this
Ligand-Target Pair
Cathepsin B


(Mus musculus)
BDBM36332
PNG
(LI-1 | Legumain Inhibitor -1)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O
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-/m0/s1
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n/an/a 3.90E+5n/an/an/an/a6.2525



Stanford University



Assay Description
IC50 measurements and enzyme kinetics assays were performed on a Spectramax M5 fluorescent plate reader (Molecular Devices).


ACS Chem Biol 5: 233-43 (2010)


Article DOI: 10.1021/cb900232a
BindingDB Entry DOI: 10.7270/Q2Z31X0W
More data for this
Ligand-Target Pair
Caspase-3


(Mus musculus)
BDBM36332
PNG
(LI-1 | Legumain Inhibitor -1)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O
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-/m0/s1
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n/an/a 8.90E+5n/an/an/an/a7.425



Stanford University



Assay Description
IC50 measurements and enzyme kinetics assays were performed on a Spectramax M5 fluorescent plate reader (Molecular Devices).


ACS Chem Biol 5: 233-43 (2010)


Article DOI: 10.1021/cb900232a
BindingDB Entry DOI: 10.7270/Q2Z31X0W
More data for this
Ligand-Target Pair
Cathepsin B


(Mus musculus)
BDBM36333
PNG
(LI-0 | Legumain Inhibitor -0)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@H](CCOC(=O)c1c(C)cccc1C)CC(O)=O
Show InChI InChI=1S/C21H28N2O6/c1-13-6-4-7-14(2)19(13)21(28)29-11-9-16(12-18(25)26)22-20(27)17-8-5-10-23(17)15(3)24/h4,6-7,16-17H,5,8-12H2,1-3H3,(H,22,27)(H,25,26)/t16-,17+/m1/s1
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n/an/a>1.00E+6n/an/an/an/a6.2525



Stanford University



Assay Description
IC50 measurements and enzyme kinetics assays were performed on a Spectramax M5 fluorescent plate reader (Molecular Devices).


ACS Chem Biol 5: 233-43 (2010)


Article DOI: 10.1021/cb900232a
BindingDB Entry DOI: 10.7270/Q2Z31X0W
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
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
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 and K)


(Homo sapiens)
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
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
Cathepsin L1


(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
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 L


(Mus musculus)
BDBM36333
PNG
(LI-0 | Legumain Inhibitor -0)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@H](CCOC(=O)c1c(C)cccc1C)CC(O)=O
Show InChI InChI=1S/C21H28N2O6/c1-13-6-4-7-14(2)19(13)21(28)29-11-9-16(12-18(25)26)22-20(27)17-8-5-10-23(17)15(3)24/h4,6-7,16-17H,5,8-12H2,1-3H3,(H,22,27)(H,25,26)/t16-,17+/m1/s1
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n/an/a>1.00E+6n/an/an/an/a6.2525



Stanford University



Assay Description
IC50 measurements and enzyme kinetics assays were performed on a Spectramax M5 fluorescent plate reader (Molecular Devices).


ACS Chem Biol 5: 233-43 (2010)


Article DOI: 10.1021/cb900232a
BindingDB Entry DOI: 10.7270/Q2Z31X0W
More data for this
Ligand-Target Pair