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Compile Data Set for Download or QSAR

Found 162 hits Enz. Inhib. hit(s) with Target = 'Legumain'   
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)
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
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
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22114
PNG
(aza-peptide Michael acceptor, 7a | ethyl (2E)-4-[(...)
Show SMILES CCOC(=O)C=CC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C22H29N5O8/c1-4-34-19(30)11-10-18(29)27(12-17(23)28)26-21(32)15(3)24-20(31)14(2)25-22(33)35-13-16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,28)(H,24,31)(H,25,33)(H,26,32)/t14-,15-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22116
PNG
(aza-peptide Michael acceptor, 7b | benzyl (2E)-3-{...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H31N5O8/c1-18(30-27(38)40-17-21-11-7-4-8-12-21)25(36)29-19(2)26(37)31-32(15-22(28)33)23(34)13-14-24(35)39-16-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,33)(H,29,36)(H,30,38)(H,31,37)/t18-,19-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22117
PNG
(aza-peptide Michael acceptor, 5a | benzyl N-[(1S)-...)
Show SMILES CCN(CC)C(=O)C=CC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C24H34N6O7/c1-5-29(6-2)20(32)12-13-21(33)30(14-19(25)31)28-23(35)17(4)26-22(34)16(3)27-24(36)37-15-18-10-8-7-9-11-18/h7-13,16-17H,5-6,14-15H2,1-4H3,(H2,25,31)(H,26,34)(H,27,36)(H,28,35)/t16-,17-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22118
PNG
(aza-peptide Michael acceptor, 5b | benzyl N-[(1S)-...)
Show SMILES CCCCN(CCCC)C(=O)C=CC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H42N6O7/c1-5-7-16-33(17-8-6-2)24(36)14-15-25(37)34(18-23(29)35)32-27(39)21(4)30-26(38)20(3)31-28(40)41-19-22-12-10-9-11-13-22/h9-15,20-21H,5-8,16-19H2,1-4H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/t20-,21-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22120
PNG
(aza-peptide Michael acceptor, 5d | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)Nc1ccccc1
Show InChI InChI=1S/C26H30N6O7/c1-17(29-26(38)39-16-19-9-5-3-6-10-19)24(36)28-18(2)25(37)31-32(15-21(27)33)23(35)14-13-22(34)30-20-11-7-4-8-12-20/h3-14,17-18H,15-16H2,1-2H3,(H2,27,33)(H,28,36)(H,29,38)(H,30,34)(H,31,37)/t17-,18-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22121
PNG
(aza-peptide Michael acceptor, 5e | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)NCc1ccccc1
Show InChI InChI=1S/C27H32N6O7/c1-18(31-27(39)40-17-21-11-7-4-8-12-21)25(37)30-19(2)26(38)32-33(16-22(28)34)24(36)14-13-23(35)29-15-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,34)(H,29,35)(H,30,37)(H,31,39)(H,32,38)/t18-,19-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22122
PNG
(aza-peptide Michael acceptor, 5f | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C27H31FN6O7/c1-17(32-27(40)41-16-20-6-4-3-5-7-20)25(38)31-18(2)26(39)33-34(15-22(29)35)24(37)13-12-23(36)30-14-19-8-10-21(28)11-9-19/h3-13,17-18H,14-16H2,1-2H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,40)(H,33,39)/t17-,18-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22123
PNG
(aza-peptide Michael acceptor, 5g | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)NCCc1ccccc1
Show InChI InChI=1S/C28H34N6O7/c1-19(32-28(40)41-18-22-11-7-4-8-12-22)26(38)31-20(2)27(39)33-34(17-23(29)35)25(37)14-13-24(36)30-16-15-21-9-5-3-6-10-21/h3-14,19-20H,15-18H2,1-2H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,40)(H,33,39)/t19-,20-/m0/s1
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n/an/a 350n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22124
PNG
(aza-peptide Michael acceptor, 5h | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(C)c1ccccc1
Show InChI InChI=1S/C27H32N6O7/c1-18(30-27(39)40-17-20-10-6-4-7-11-20)25(37)29-19(2)26(38)31-33(16-22(28)34)24(36)15-14-23(35)32(3)21-12-8-5-9-13-21/h4-15,18-19H,16-17H2,1-3H3,(H2,28,34)(H,29,37)(H,30,39)(H,31,38)/t18-,19-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22125
PNG
(aza-peptide Michael acceptor, 5i | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C28H34N6O7/c1-19(31-28(40)41-18-22-12-8-5-9-13-22)26(38)30-20(2)27(39)32-34(17-23(29)35)25(37)15-14-24(36)33(3)16-21-10-6-4-7-11-21/h4-15,19-20H,16-18H2,1-3H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/t19-,20-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22126
PNG
(aza-peptide Michael acceptor, 5j | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(C)Cc1cccc2ccccc12
Show InChI InChI=1S/C32H36N6O7/c1-21(35-32(44)45-20-23-10-5-4-6-11-23)30(42)34-22(2)31(43)36-38(19-27(33)39)29(41)17-16-28(40)37(3)18-25-14-9-13-24-12-7-8-15-26(24)25/h4-17,21-22H,18-20H2,1-3H3,(H2,33,39)(H,34,42)(H,35,44)(H,36,43)/t21-,22-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22128
PNG
(aza-peptide Michael acceptor, 5l | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H36N6O7/c1-23(36-33(45)46-22-26-14-8-4-9-15-26)31(43)35-24(2)32(44)37-39(21-28(34)40)30(42)19-18-29(41)38(27-16-10-5-11-17-27)20-25-12-6-3-7-13-25/h3-19,23-24H,20-22H2,1-2H3,(H2,34,40)(H,35,43)(H,36,45)(H,37,44)/t23-,24-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22129
PNG
(aza-peptide Michael acceptor, 5m | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(Cc1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C34H38N6O7/c1-24(37-34(46)47-23-28-16-10-5-11-17-28)32(44)36-25(2)33(45)38-40(22-29(35)41)31(43)19-18-30(42)39(20-26-12-6-3-7-13-26)21-27-14-8-4-9-15-27/h3-19,24-25H,20-23H2,1-2H3,(H2,35,41)(H,36,44)(H,37,46)(H,38,45)/t24-,25-/m0/s1
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n/an/a 450n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22130
PNG
(aza-peptide Michael acceptor, 5n | benzyl N-[(1S)-...)
Show SMILES COc1ccc(CN(Cc2ccccc2)C(=O)C=CC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C35H40N6O8/c1-24(38-35(47)49-23-28-12-8-5-9-13-28)33(45)37-25(2)34(46)39-41(22-30(36)42)32(44)19-18-31(43)40(20-26-10-6-4-7-11-26)21-27-14-16-29(48-3)17-15-27/h4-19,24-25H,20-23H2,1-3H3,(H2,36,42)(H,37,45)(H,38,47)(H,39,46)/t24-,25-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22135
PNG
(aza-peptide Michael acceptor, 5o | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(Cc1ccccc1)Cc1ccc(F)cc1
Show InChI InChI=1S/C34H37FN6O7/c1-23(38-34(47)48-22-27-11-7-4-8-12-27)32(45)37-24(2)33(46)39-41(21-29(36)42)31(44)18-17-30(43)40(19-25-9-5-3-6-10-25)20-26-13-15-28(35)16-14-26/h3-18,23-24H,19-22H2,1-2H3,(H2,36,42)(H,37,45)(H,38,47)(H,39,46)/t23-,24-/m0/s1
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n/an/a 700n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22136
PNG
(aza-peptide Michael acceptor, 5p | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(Cc1ccco1)Cc1ccco1
Show InChI InChI=1S/C30H34N6O9/c1-20(33-30(42)45-19-22-8-4-3-5-9-22)28(40)32-21(2)29(41)34-36(18-25(31)37)27(39)13-12-26(38)35(16-23-10-6-14-43-23)17-24-11-7-15-44-24/h3-15,20-21H,16-19H2,1-2H3,(H2,31,37)(H,32,40)(H,33,42)(H,34,41)/t20-,21-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22137
PNG
(aza-peptide Michael acceptor, 5q | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(Cc1ccccc1)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C38H40N6O7/c1-26(41-38(50)51-25-29-13-7-4-8-14-29)36(48)40-27(2)37(49)42-44(24-33(39)45)35(47)20-19-34(46)43(22-28-11-5-3-6-12-28)23-30-17-18-31-15-9-10-16-32(31)21-30/h3-21,26-27H,22-25H2,1-2H3,(H2,39,45)(H,40,48)(H,41,50)(H,42,49)/t26-,27-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22138
PNG
(aza-peptide Michael acceptor, 5r | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(Cc1ccccc1)Cc1cccc2ccccc12
Show InChI InChI=1S/C38H40N6O7/c1-26(41-38(50)51-25-29-14-7-4-8-15-29)36(48)40-27(2)37(49)42-44(24-33(39)45)35(47)21-20-34(46)43(22-28-12-5-3-6-13-28)23-31-18-11-17-30-16-9-10-19-32(30)31/h3-21,26-27H,22-25H2,1-2H3,(H2,39,45)(H,40,48)(H,41,50)(H,42,49)/t26-,27-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22139
PNG
(aza-peptide Michael acceptor, 5s | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C29H34N6O7/c1-19(32-29(41)42-18-21-9-4-3-5-10-21)27(39)31-20(2)28(40)33-35(17-24(30)36)26(38)15-14-25(37)34-16-8-12-22-11-6-7-13-23(22)34/h3-7,9-11,13-15,19-20H,8,12,16-18H2,1-2H3,(H2,30,36)(H,31,39)(H,32,41)(H,33,40)/t19-,20-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22140
PNG
(aza-peptide Michael acceptor, 5t | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C29H34N6O7/c1-19(32-29(41)42-18-21-8-4-3-5-9-21)27(39)31-20(2)28(40)33-35(17-24(30)36)26(38)13-12-25(37)34-15-14-22-10-6-7-11-23(22)16-34/h3-13,19-20H,14-18H2,1-2H3,(H2,30,36)(H,31,39)(H,32,41)(H,33,40)/t19-,20-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22141
PNG
(aza-peptide Michael acceptor, 5u | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N1CCc2ccccc12
Show InChI InChI=1S/C28H32N6O7/c1-18(31-28(40)41-17-20-8-4-3-5-9-20)26(38)30-19(2)27(39)32-34(16-23(29)35)25(37)13-12-24(36)33-15-14-21-10-6-7-11-22(21)33/h3-13,18-19H,14-17H2,1-2H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/t18-,19-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22142
PNG
(aza-peptide Michael acceptor, 5v | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N1Cc2ccccc2C1
Show InChI InChI=1S/C28H32N6O7/c1-18(31-28(40)41-17-20-8-4-3-5-9-20)26(38)30-19(2)27(39)32-34(16-23(29)35)25(37)13-12-24(36)33-14-21-10-6-7-11-22(21)15-33/h3-13,18-19H,14-17H2,1-2H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/t18-,19-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22143
PNG
(aza-peptide Michael acceptor, 5w | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N1CCC(=CC1)c1ccccc1
Show InChI InChI=1S/C31H36N6O7/c1-21(34-31(43)44-20-23-9-5-3-6-10-23)29(41)33-22(2)30(42)35-37(19-26(32)38)28(40)14-13-27(39)36-17-15-25(16-18-36)24-11-7-4-8-12-24/h3-15,21-22H,16-20H2,1-2H3,(H2,32,38)(H,33,41)(H,34,43)(H,35,42)/t21-,22-/m0/s1
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n/an/a 85n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22144
PNG
(aza-peptide Michael acceptor, 5x | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(C)C(Cc1ccccc1)C(=O)N(C)CCc1ccccc1
Show InChI InChI=1S/C39H47N7O8/c1-27(42-39(53)54-26-31-18-12-7-13-19-31)36(50)41-28(2)37(51)43-46(25-33(40)47)35(49)21-20-34(48)45(4)32(24-30-16-10-6-11-17-30)38(52)44(3)23-22-29-14-8-5-9-15-29/h5-21,27-28,32H,22-26H2,1-4H3,(H2,40,47)(H,41,50)(H,42,53)(H,43,51)/t27-,28-,32?/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22131
PNG
(aza-peptide Michael acceptor, 7c | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)c1ccccc1
Show InChI InChI=1S/C26H29N5O7/c1-17(29-26(37)38-16-19-9-5-3-6-10-19)24(35)28-18(2)25(36)30-31(15-22(27)33)23(34)14-13-21(32)20-11-7-4-8-12-20/h3-14,17-18H,15-16H2,1-2H3,(H2,27,33)(H,28,35)(H,29,37)(H,30,36)/t17-,18-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22133
PNG
(aza-peptide Michael acceptor, 7e | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=Cc1ccco1
Show InChI InChI=1S/C23H27N5O7/c1-15(26-23(33)35-14-17-7-4-3-5-8-17)21(31)25-16(2)22(32)27-28(13-19(24)29)20(30)11-10-18-9-6-12-34-18/h3-12,15-16H,13-14H2,1-2H3,(H2,24,29)(H,25,31)(H,26,33)(H,27,32)/t15-,16-/m0/s1
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n/an/a 7.50E+3n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22134
PNG
(aza-peptide Michael acceptor, 7f | benzyl N-[(1S)-...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=Cc1cccnc1
Show InChI InChI=1S/C24H28N6O6/c1-16(28-24(35)36-15-19-7-4-3-5-8-19)22(33)27-17(2)23(34)29-30(14-20(25)31)21(32)11-10-18-9-6-12-26-13-18/h3-13,16-17H,14-15H2,1-2H3,(H2,25,31)(H,27,33)(H,28,35)(H,29,34)/t16-,17-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
More data for this
Ligand-Target Pair
Asparaginyl Endopeptidase (AE)


(Ixodes ricinus)
BDBM22145
PNG
(Biotinylated Michael acceptor, 12 | ethyl (2E)-4-[...)
Show SMILES CCOC(=O)C=CC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C24H37N7O8S/c1-4-39-20(35)10-9-19(34)31(11-17(25)32)30-23(37)14(3)27-22(36)13(2)26-18(33)8-6-5-7-16-21-15(12-40-16)28-24(38)29-21/h9-10,13-16,21H,4-8,11-12H2,1-3H3,(H2,25,32)(H,26,33)(H,27,36)(H,30,37)(H2,28,29,38)/t13-,14-,15-,16-,21-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Georgia Institute of Technology



Assay Description
AE activity in the induction medium was measured with the substrate Cbz-Ala-Ala-Asn-AMC. In a black 96-well microtiter plate, aza-peptidyl inhibitors...


J Med Chem 51: 2816-32 (2008)


Article DOI: 10.1021/jm701311r
BindingDB Entry DOI: 10.7270/Q2KK9937
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/an/an/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)
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/an/an/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)
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/an/an/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)
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)
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)
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)
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)
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)
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)
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)
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)
BDBM50015342
PNG
(CHEMBL3264275)
Show SMILES CCc1ccc(cc1)-c1ccc(COC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C#N)cc1
Show InChI InChI=1S/C25H28N4O4/c1-2-17-5-9-19(10-6-17)20-11-7-18(8-12-20)16-33-25(32)29-13-3-4-22(29)24(31)28-21(15-26)14-23(27)30/h5-12,21-22H,2-4,13-14,16H2,1H3,(H2,27,30)(H,28,31)/t21-,22-/m0/s1
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n/an/a 169n/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)
BDBM50015343
PNG
(CHEMBL3264276)
Show SMILES CC(C)c1cccc(c1)-c1ccc(COC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C#N)cc1
Show InChI InChI=1S/C26H30N4O4/c1-17(2)20-5-3-6-21(13-20)19-10-8-18(9-11-19)16-34-26(33)30-12-4-7-23(30)25(32)29-22(15-27)14-24(28)31/h3,5-6,8-11,13,17,22-23H,4,7,12,14,16H2,1-2H3,(H2,28,31)(H,29,32)/t22-,23-/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)
BDBM50015344
PNG
(CHEMBL3264277)
Show SMILES CC(C)c1ccc(cc1)-c1ccc(COC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C#N)cc1
Show InChI InChI=1S/C26H30N4O4/c1-17(2)19-9-11-21(12-10-19)20-7-5-18(6-8-20)16-34-26(33)30-13-3-4-23(30)25(32)29-22(15-27)14-24(28)31/h5-12,17,22-23H,3-4,13-14,16H2,1-2H3,(H2,28,31)(H,29,32)/t22-,23-/m0/s1
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n/an/a 97n/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)
BDBM50015345
PNG
(CHEMBL3264278)
Show SMILES CC(C)(C)c1cccc(c1)-c1ccc(COC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C#N)cc1
Show InChI InChI=1S/C27H32N4O4/c1-27(2,3)21-7-4-6-20(14-21)19-11-9-18(10-12-19)17-35-26(34)31-13-5-8-23(31)25(33)30-22(16-28)15-24(29)32/h4,6-7,9-12,14,22-23H,5,8,13,15,17H2,1-3H3,(H2,29,32)(H,30,33)/t22-,23-/m0/s1
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n/an/a 83n/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)
BDBM50015346
PNG
(CHEMBL3264576)
Show SMILES CC(C)(C)c1ccc(cc1)-c1ccc(COC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C#N)cc1
Show InChI InChI=1S/C27H32N4O4/c1-27(2,3)21-12-10-20(11-13-21)19-8-6-18(7-9-19)17-35-26(34)31-14-4-5-23(31)25(33)30-22(16-28)15-24(29)32/h6-13,22-23H,4-5,14-15,17H2,1-3H3,(H2,29,32)(H,30,33)/t22-,23-/m0/s1
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n/an/a 348n/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)
BDBM50015347
PNG
(CHEMBL3264577)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)-c1cccc(F)c1)C#N
Show InChI InChI=1S/C23H23FN4O4/c24-18-4-1-3-17(11-18)16-8-6-15(7-9-16)14-32-23(31)28-10-2-5-20(28)22(30)27-19(13-25)12-21(26)29/h1,3-4,6-9,11,19-20H,2,5,10,12,14H2,(H2,26,29)(H,27,30)/t19-,20-/m0/s1
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n/an/a 60n/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)
BDBM50015348
PNG
(CHEMBL3264578)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)-c1ccc(F)cc1)C#N
Show InChI InChI=1S/C23H23FN4O4/c24-18-9-7-17(8-10-18)16-5-3-15(4-6-16)14-32-23(31)28-11-1-2-20(28)22(30)27-19(13-25)12-21(26)29/h3-10,19-20H,1-2,11-12,14H2,(H2,26,29)(H,27,30)/t19-,20-/m0/s1
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n/an/a 5n/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)
BDBM50015349
PNG
(CHEMBL3264579)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)-c1cc(F)cc(F)c1)C#N
Show InChI InChI=1S/C23H22F2N4O4/c24-17-8-16(9-18(25)10-17)15-5-3-14(4-6-15)13-33-23(32)29-7-1-2-20(29)22(31)28-19(12-26)11-21(27)30/h3-6,8-10,19-20H,1-2,7,11,13H2,(H2,27,30)(H,28,31)/t19-,20-/m0/s1
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n/an/a 79n/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)
BDBM50015350
PNG
(CHEMBL3264580)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)-c1cccc(F)c1F)C#N
Show InChI InChI=1S/C23H22F2N4O4/c24-18-4-1-3-17(21(18)25)15-8-6-14(7-9-15)13-33-23(32)29-10-2-5-19(29)22(31)28-16(12-26)11-20(27)30/h1,3-4,6-9,16,19H,2,5,10-11,13H2,(H2,27,30)(H,28,31)/t16-,19-/m0/s1
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n/an/a 29n/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
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