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Compile Data Set for Download or QSAR

Found 92 hits Enz. Inhib. hit(s) with Target = 'Legumain'   
Target
(Institution)
LigandTarget
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)
BDBM50015362
PNG
(CHEMBL3264590)
Show SMILES CCOc1cccc(c1)-c1ccc(COC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C#N)cc1
Show InChI InChI=1S/C25H28N4O5/c1-2-33-21-6-3-5-19(13-21)18-10-8-17(9-11-18)16-34-25(32)29-12-4-7-22(29)24(31)28-20(15-26)14-23(27)30/h3,5-6,8-11,13,20,22H,2,4,7,12,14,16H2,1H3,(H2,27,30)(H,28,31)/t20-,22-/m0/s1
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n/an/a 0.900n/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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015361
PNG
(CHEMBL3264589)
Show SMILES COc1cccc(c1)-c1ccc(COC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C#N)cc1
Show InChI InChI=1S/C24H26N4O5/c1-32-20-5-2-4-18(12-20)17-9-7-16(8-10-17)15-33-24(31)28-11-3-6-21(28)23(30)27-19(14-25)13-22(26)29/h2,4-5,7-10,12,19,21H,3,6,11,13,15H2,1H3,(H2,26,29)(H,27,30)/t19-,21-/m0/s1
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n/an/a 3.20n/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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364367
PNG
(CHEMBL1950283)
Show SMILES CCOC(=O)C1OC1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(CC1)NC(C)=O
Show InChI InChI=1S/C19H27N5O8/c1-3-31-17(29)14-13(32-14)16(28)24(9-12(20)26)22-15(27)11-5-4-8-23(11)18(30)19(6-7-19)21-10(2)25/h11,13-14H,3-9H2,1-2H3,(H2,20,26)(H,21,25)(H,22,27)/t11-,13?,14?/m0/s1
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n/an/a 4.40n/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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364353
PNG
(CHEMBL1950109)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC)NC(C)=O
Show InChI InChI=1S/C19H29N5O7/c1-4-13(21-12(3)25)19(30)23-10-6-7-14(23)18(29)22-24(11-15(20)26)16(27)8-9-17(28)31-5-2/h8-9,13-14H,4-7,10-11H2,1-3H3,(H2,20,26)(H,21,25)(H,22,29)/b9-8+/t13-,14-/m0/s1
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n/an/a 6.5n/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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015363
PNG
(CHEMBL3264591)
Show SMILES CC(C)Oc1cccc(c1)-c1ccc(COC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C#N)cc1
Show InChI InChI=1S/C26H30N4O5/c1-17(2)35-22-6-3-5-20(13-22)19-10-8-18(9-11-19)16-34-26(33)30-12-4-7-23(30)25(32)29-21(15-27)14-24(28)31/h3,5-6,8-11,13,17,21,23H,4,7,12,14,16H2,1-2H3,(H2,28,31)(H,29,32)/t21-,23-/m0/s1
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n/an/a 7.80n/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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364366
PNG
(CHEMBL1950282)
Show SMILES CCOC(=O)C1OC1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC)NC(C)=O
Show InChI InChI=1S/C19H29N5O8/c1-4-11(21-10(3)25)17(28)23-8-6-7-12(23)16(27)22-24(9-13(20)26)18(29)14-15(32-14)19(30)31-5-2/h11-12,14-15H,4-9H2,1-3H3,(H2,20,26)(H,21,25)(H,22,27)/t11-,12-,14?,15?/m0/s1
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n/an/a 8.10n/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


Citation and Details
More data for this
Ligand-Target Pair
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=1/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-/s2
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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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364368
PNG
(CHEMBL1950284)
Show SMILES CCOC(=O)C1OC1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC#C)NC(C)=O
Show InChI InChI=1S/C20H27N5O8/c1-4-7-12(22-11(3)26)18(29)24-9-6-8-13(24)17(28)23-25(10-14(21)27)19(30)15-16(33-15)20(31)32-5-2/h1,12-13,15-16H,5-10H2,2-3H3,(H2,21,27)(H,22,26)(H,23,28)/t12-,13-,15?,16?/m0/s1
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n/an/a 8.60n/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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015353
PNG
(CHEMBL3264583)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)-c1cccc(Cl)c1)C#N
Show InChI InChI=1S/C23H23ClN4O4/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 9n/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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015365
PNG
(CHEMBL3264593)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)-c1ccc(Cl)nc1)C#N
Show InChI InChI=1S/C22H22ClN5O4/c23-19-8-7-16(12-26-19)15-5-3-14(4-6-15)13-32-22(31)28-9-1-2-18(28)21(30)27-17(11-24)10-20(25)29/h3-8,12,17-18H,1-2,9-10,13H2,(H2,25,29)(H,27,30)/t17-,18-/m0/s1
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n/an/a 9n/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


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015351
PNG
(CHEMBL3264581)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)-c1ccc(F)c(F)c1)C#N
Show InChI InChI=1S/C23H22F2N4O4/c24-18-8-7-16(10-19(18)25)15-5-3-14(4-6-15)13-33-23(32)29-9-1-2-20(29)22(31)28-17(12-26)11-21(27)30/h3-8,10,17,20H,1-2,9,11,13H2,(H2,27,30)(H,28,31)/t17-,20-/m0/s1
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n/an/a 11n/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


Citation and Details
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=1/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-/s2
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US Patent
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)

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).


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015359
PNG
(CHEMBL3264587)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C#N
Show InChI InChI=1S/C24H23F3N4O4/c25-24(26,27)18-9-7-17(8-10-18)16-5-3-15(4-6-16)14-35-23(34)31-11-1-2-20(31)22(33)30-19(13-28)12-21(29)32/h3-10,19-20H,1-2,11-12,14H2,(H2,29,32)(H,30,33)/t19-,20-/m0/s1
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n/an/a 15n/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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364358
PNG
(CHEMBL1950273)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC#C)NC(C)=O
Show InChI InChI=1S/C20H27N5O7/c1-4-7-14(22-13(3)26)20(31)24-11-6-8-15(24)19(30)23-25(12-16(21)27)17(28)9-10-18(29)32-5-2/h1,9-10,14-15H,5-8,11-12H2,2-3H3,(H2,21,27)(H,22,26)(H,23,30)/b10-9+/t14-,15-/m0/s1
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n/an/a 17n/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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50143613
PNG
((E)-3-{(S)-N'-[(S)-2-((S)-2-Benzyloxycarbonylamino...)
Show SMILES CCOC(=O)\C=C\OC(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C22H29N5O9/c1-4-34-18(29)10-11-35-22(33)27(12-17(23)28)26-20(31)15(3)24-19(30)14(2)25-21(32)36-13-16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,28)(H,24,30)(H,25,32)(H,26,31)/b11-10+/t14-,15-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



School of Chemistry and Biochemistry and the Parker H. Petit Institute for Bioengineering and Bioscience

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound was evaluated for Irreversible Inhibition of S. mansoni Legumain


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50143614
PNG
((E)-3-{(S)-N'-[(S)-2-((S)-2-Benzyloxycarbonylamino...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)O\C=C\C(=O)OCc1ccccc1
Show InChI InChI=1S/C27H31N5O9/c1-18(30-26(37)41-17-21-11-7-4-8-12-21)24(35)29-19(2)25(36)31-32(15-22(28)33)27(38)39-14-13-23(34)40-16-20-9-5-3-6-10-20/h3-14,18-19H,15-17H2,1-2H3,(H2,28,33)(H,29,35)(H,30,37)(H,31,36)/b14-13+/t18-,19-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



School of Chemistry and Biochemistry and the Parker H. Petit Institute for Bioengineering and Bioscience

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound was evaluated for Irreversible Inhibition of S. mansoni Legumain


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015360
PNG
(CHEMBL3264588)
Show SMILES COc1ccc(cc1)-c1ccc(COC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C#N)cc1
Show InChI InChI=1S/C24H26N4O5/c1-32-20-10-8-18(9-11-20)17-6-4-16(5-7-17)15-33-24(31)28-12-2-3-21(28)23(30)27-19(14-25)13-22(26)29/h4-11,19,21H,2-3,12-13,15H2,1H3,(H2,26,29)(H,27,30)/t19-,21-/m0/s1
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n/an/a 41n/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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015352
PNG
(CHEMBL3264582)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)-c1ccc(F)cc1F)C#N
Show InChI InChI=1S/C23H22F2N4O4/c24-16-7-8-18(19(25)10-16)15-5-3-14(4-6-15)13-33-23(32)29-9-1-2-20(29)22(31)28-17(12-26)11-21(27)30/h3-8,10,17,20H,1-2,9,11,13H2,(H2,27,30)(H,28,31)/t17-,20-/m0/s1
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n/an/a 41n/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


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50143612
PNG
((S)-N'-[(S)-2-((S)-2-Benzyloxycarbonylamino-propio...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)O\C=C\C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C28H34N6O8/c1-19(31-27(39)42-18-22-12-8-5-9-13-22)25(37)30-20(2)26(38)32-34(17-23(29)35)28(40)41-15-14-24(36)33(3)16-21-10-6-4-7-11-21/h4-15,19-20H,16-18H2,1-3H3,(H2,29,35)(H,30,37)(H,31,39)(H,32,38)/b15-14+/t19-,20-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



School of Chemistry and Biochemistry and the Parker H. Petit Institute for Bioengineering and Bioscience

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound was evaluated for Irreversible Inhibition of S. mansoni Legumain


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015356
PNG
(CHEMBL3264586)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)-c1cccc(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C24H23F3N4O4/c25-24(26,27)18-4-1-3-17(11-18)16-8-6-15(7-9-16)14-35-23(34)31-10-2-5-20(31)22(33)30-19(13-28)12-21(29)32/h1,3-4,6-9,11,19-20H,2,5,10,12,14H2,(H2,29,32)(H,30,33)/t19-,20-/m0/s1
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n/an/a 65n/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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015354
PNG
(CHEMBL3264584)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)-c1ccc(Cl)cc1)C#N
Show InChI InChI=1S/C23H23ClN4O4/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 124n/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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50134272
PNG
(CHEMBL3746278)
Show SMILES C[C@H](N(Cc1ccc(cc1)-c1cccc(F)c1)S(C)(=O)=O)C(=O)N[C@@H](CC(N)=O)C#N
Show InChI InChI=1/C21H23FN4O4S/c1-14(21(28)25-19(12-23)11-20(24)27)26(31(2,29)30)13-15-6-8-16(9-7-15)17-4-3-5-18(22)10-17/h3-10,14,19H,11,13H2,1-2H3,(H2,24,27)(H,25,28)/t14-,19-/s2
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n/an/a 128n/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)

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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364354
PNG
(CHEMBL1950110)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(\NC(C)=O)=C\C
Show InChI InChI=1S/C19H27N5O7/c1-4-13(21-12(3)25)19(30)23-10-6-7-14(23)18(29)22-24(11-15(20)26)16(27)8-9-17(28)31-5-2/h4,8-9,14H,5-7,10-11H2,1-3H3,(H2,20,26)(H,21,25)(H,22,29)/b9-8+,13-4-/t14-/m0/s1
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n/an/a 141n/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


Citation and Details
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=1/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-/s2
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US Patent
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)

More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364355
PNG
(CHEMBL1950111)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(NC(C)=O)=C(C)C
Show InChI InChI=1S/C20H29N5O7/c1-5-32-17(29)9-8-16(28)25(11-15(21)27)23-19(30)14-7-6-10-24(14)20(31)18(12(2)3)22-13(4)26/h8-9,14H,5-7,10-11H2,1-4H3,(H2,21,27)(H,22,26)(H,23,30)/b9-8+/t14-/m0/s1
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n/an/a 148n/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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364360
PNG
(CHEMBL1950275)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSCN1C(C)=O
Show InChI InChI=1S/C19H27N5O7S/c1-3-31-17(28)7-6-16(27)24(9-15(20)26)21-18(29)13-5-4-8-22(13)19(30)14-10-32-11-23(14)12(2)25/h6-7,13-14H,3-5,8-11H2,1-2H3,(H2,20,26)(H,21,29)/b7-6+/t13-,14+/m0/s1
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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


Citation and Details
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
MMDB

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Queen's University Belfast

Curated by ChEMBL


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


Citation and Details
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
MMDB

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Queen's University Belfast

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364357
PNG
(CHEMBL1950272)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(C)=O
Show InChI InChI=1S/C19H29N5O7/c1-5-31-16(28)9-8-15(27)24(11-14(20)26)22-17(29)13-7-6-10-23(13)18(30)19(3,4)21-12(2)25/h8-9,13H,5-7,10-11H2,1-4H3,(H2,20,26)(H,21,25)(H,22,29)/b9-8+/t13-/m0/s1
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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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50134278
PNG
(CHEMBL3746674)
Show SMILES C[C@H](N(Cc1ccc(cc1)-c1ccc(F)c(F)c1)S(C)(=O)=O)C(=O)N[C@@H](CC(N)=O)C#N
Show InChI InChI=1/C21H22F2N4O4S/c1-13(21(29)26-17(11-24)10-20(25)28)27(32(2,30)31)12-14-3-5-15(6-4-14)16-7-8-18(22)19(23)9-16/h3-9,13,17H,10,12H2,1-2H3,(H2,25,28)(H,26,29)/t13-,17-/s2
MMDB

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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)

More data for this
Ligand-Target Pair
Legumain


(Mus musculus)
BDBM50364363
PNG
(CHEMBL1950278)
Show SMILES CCOC(=O)\C=C\C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(CNC(C)=O)cc1
Show InChI InChI=1S/C23H29N5O7/c1-3-35-21(32)11-10-20(31)28(14-19(24)30)26-22(33)18-5-4-12-27(18)23(34)17-8-6-16(7-9-17)13-25-15(2)29/h6-11,18H,3-5,12-14H2,1-2H3,(H2,24,30)(H,25,29)(H,26,33)/b11-10+/t18-/m0/s1
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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


Citation and Details
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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Queen's University Belfast

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50134276
PNG
(CHEMBL3746873)
Show SMILES C[C@H](N(Cc1ccc(cc1)-c1cccc(F)c1F)S(C)(=O)=O)C(=O)N[C@@H](CC(N)=O)C#N
Show InChI InChI=1/C21H22F2N4O4S/c1-13(21(29)26-16(11-24)10-19(25)28)27(32(2,30)31)12-14-6-8-15(9-7-14)17-4-3-5-18(22)20(17)23/h3-9,13,16H,10,12H2,1-2H3,(H2,25,28)(H,26,29)/t13-,16-/s2
MMDB

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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)

More data for this
Ligand-Target Pair
Legumain


(Homo sapiens)
BDBM50015364
PNG
(CHEMBL3264592)
Show SMILES NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)-c1cncc(Cl)c1)C#N
Show InChI InChI=1S/C22H22ClN5O4/c23-17-8-16(11-26-12-17)15-5-3-14(4-6-15)13-32-22(31)28-7-1-2-19(28)21(30)27-18(10-24)9-20(25)29/h3-6,8,11-12,18-19H,1-2,7,9,13H2,(H2,25,29)(H,27,30)/t18-,19-/m0/s1
MMDB

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Queen's University Belfast

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
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